Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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. 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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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)3CH2OH +\DW_NCH33CH2OH_FREQ2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- NCH33CH2OH + FREQ ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.48831 -1.64681 0.00699 C 0.02824 -3.11108 -0.00419 H -0.37094 -3.54465 -0.92451 H -0.41939 -3.59482 0.86919 C 0.02124 -0.94334 -1.22716 H -0.29424 0.09943 -1.19083 H 1.10734 -1.01726 -1.24276 H -0.39919 -1.4303 -2.10772 C -1.99188 -1.67352 0.00414 H -2.3449 -2.16576 0.91128 H -2.36264 -0.64881 -0.02739 H -2.33801 -2.21689 -0.87594 C 0.01458 -0.93878 1.23547 H -0.35792 0.08563 1.22973 H -0.35227 -1.4589 2.12186 H 1.10337 -0.93695 1.21567 O 1.40136 -3.1377 -0.03309 H 1.76872 -3.36124 0.83277 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 -0.488306 -1.646811 0.006994 2 6 0 0.028243 -3.111078 -0.004193 3 1 0 -0.370939 -3.544651 -0.924512 4 1 0 -0.419385 -3.594816 0.869186 5 6 0 0.021240 -0.943341 -1.227159 6 1 0 -0.294236 0.099427 -1.190831 7 1 0 1.107341 -1.017258 -1.242761 8 1 0 -0.399185 -1.430298 -2.107723 9 6 0 -1.991878 -1.673519 0.004142 10 1 0 -2.344900 -2.165758 0.911284 11 1 0 -2.362644 -0.648807 -0.027386 12 1 0 -2.338013 -2.216893 -0.875942 13 6 0 0.014584 -0.938776 1.235465 14 1 0 -0.357920 0.085628 1.229729 15 1 0 -0.352267 -1.458900 2.121856 16 1 0 1.103366 -0.936953 1.215672 17 8 0 1.401363 -3.137697 -0.033094 18 1 0 1.768719 -3.361240 0.832765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552748 0.000000 3 H 2.117375 1.092849 0.000000 4 H 2.131396 1.094150 1.795053 0.000000 5 C 1.509185 2.488931 2.648058 3.408685 0.000000 6 H 2.126451 3.437942 3.654602 4.231638 1.090050 7 H 2.122337 2.661313 2.945218 3.665381 1.088725 8 H 2.127639 2.726271 2.423071 3.680697 1.090540 9 C 1.503812 2.479422 2.644045 2.629148 2.470204 10 H 2.129316 2.713584 3.027873 2.398247 3.415532 11 H 2.123755 3.432150 3.627346 3.641300 2.684978 12 H 2.127436 2.675571 2.373748 2.936882 2.703953 13 C 1.504444 2.501167 3.406569 2.716070 2.462637 14 H 2.124483 3.448277 4.221356 3.698572 2.690509 15 H 2.127548 2.719295 3.692027 2.477060 3.408990 16 H 2.120901 2.714918 3.681583 3.082703 2.671790 17 O 2.407322 1.373682 2.025165 2.082832 2.854072 18 H 2.952173 1.947392 2.774851 2.200837 3.625356 6 7 8 9 10 6 H 0.000000 7 H 1.792791 0.000000 8 H 1.786551 1.785604 0.000000 9 C 2.730071 3.404498 2.656276 0.000000 10 H 3.708797 4.228112 3.666212 1.090793 0.000000 11 H 2.488327 3.695090 2.965418 1.090182 1.783972 12 H 3.105079 3.666626 2.427977 1.090694 1.787971 13 C 2.657094 2.709591 3.404366 2.466150 2.679131 14 H 2.421437 3.078401 3.665831 2.695641 3.019642 15 H 3.661372 3.694070 4.229936 2.686838 2.436333 16 H 2.969618 2.459747 3.680490 3.404537 3.673303 17 O 3.833325 2.458862 3.234389 3.695847 3.983843 18 H 4.508541 3.199919 4.132168 4.204415 4.284531 11 12 13 14 15 11 H 0.000000 12 H 1.783129 0.000000 13 C 2.707413 3.409741 0.000000 14 H 2.477630 3.695433 1.090044 0.000000 15 H 3.052394 3.674851 1.091237 1.783673 0.000000 16 H 3.693433 4.225658 1.088963 1.783599 1.792335 17 O 4.512467 3.942234 2.892689 3.883249 3.246134 18 H 5.016504 4.592870 3.017862 4.069530 3.127177 16 17 18 16 H 0.000000 17 O 2.547841 0.000000 18 H 2.542927 0.966765 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527279 2.6802792 2.6737294 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9036211350 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394707973 A.U. after 13 cycles NFock= 13 Conv=0.89D-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= 2.96D+01 1.70D+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= 1.79D+00 2.29D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.56D-02 2.70D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 2.30D-05 5.57D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.76D-08 1.70D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.62D-12 3.57D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.54D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 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. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17540 -0.92490 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06445 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02877 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07485 0.29047 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31335 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53803 0.54801 0.56263 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64452 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68393 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75660 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83376 0.89922 0.99089 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19245 1.26025 1.26838 1.27811 1.30632 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43196 1.55184 1.60222 Alpha virt. eigenvalues -- 1.60802 1.62959 1.63729 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69913 1.72328 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85772 1.86329 1.87872 1.89284 Alpha virt. eigenvalues -- 1.90825 1.91286 1.91718 1.93146 1.93499 Alpha virt. eigenvalues -- 2.05321 2.11107 2.11931 2.14374 2.20439 Alpha virt. eigenvalues -- 2.22419 2.23115 2.27105 2.39907 2.40658 Alpha virt. eigenvalues -- 2.41762 2.44843 2.45106 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53001 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70204 2.73456 2.74437 2.74783 Alpha virt. eigenvalues -- 2.76835 2.81840 2.97623 3.03967 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25585 3.28284 3.31122 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98777 4.31197 4.33469 4.34017 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962852 0.165904 -0.048974 -0.039493 0.234241 -0.029293 2 C 0.165904 4.733975 0.402648 0.386350 -0.039809 0.003543 3 H -0.048974 0.402648 0.530552 -0.033451 -0.004802 -0.000042 4 H -0.039493 0.386350 -0.033451 0.556284 0.004341 -0.000158 5 C 0.234241 -0.039809 -0.004802 0.004341 4.938261 0.391116 6 H -0.029293 0.003543 -0.000042 -0.000158 0.391116 0.505077 7 H -0.028622 -0.005801 -0.000240 0.000337 0.389122 -0.022298 8 H -0.030280 -0.002213 0.003716 -0.000023 0.389072 -0.024010 9 C 0.232365 -0.035593 -0.000492 0.000312 -0.043572 -0.003284 10 H -0.029726 -0.003342 -0.000400 0.003946 0.003940 -0.000009 11 H -0.027541 0.002800 -0.000247 -0.000068 -0.002434 0.003094 12 H -0.029916 -0.002564 0.004624 -0.000731 -0.003423 -0.000321 13 C 0.225070 -0.033160 0.004591 -0.005392 -0.046597 -0.003246 14 H -0.028513 0.003677 -0.000144 -0.000040 -0.003364 0.003398 15 H -0.030475 -0.002095 -0.000034 0.003613 0.003935 0.000049 16 H -0.032514 -0.003732 0.000226 0.000186 -0.002798 -0.000538 17 O -0.062564 0.274735 -0.037694 -0.025103 -0.004480 0.000073 18 H 0.000488 -0.025481 0.005452 -0.011229 0.000025 -0.000005 7 8 9 10 11 12 1 N -0.028622 -0.030280 0.232365 -0.029726 -0.027541 -0.029916 2 C -0.005801 -0.002213 -0.035593 -0.003342 0.002800 -0.002564 3 H -0.000240 0.003716 -0.000492 -0.000400 -0.000247 0.004624 4 H 0.000337 -0.000023 0.000312 0.003946 -0.000068 -0.000731 5 C 0.389122 0.389072 -0.043572 0.003940 -0.002434 -0.003423 6 H -0.022298 -0.024010 -0.003284 -0.000009 0.003094 -0.000321 7 H 0.473989 -0.021560 0.003707 -0.000182 0.000006 0.000017 8 H -0.021560 0.506185 -0.002722 0.000043 -0.000518 0.003261 9 C 0.003707 -0.002722 4.920476 0.389134 0.391296 0.389736 10 H -0.000182 0.000043 0.389134 0.506263 -0.023208 -0.023638 11 H 0.000006 -0.000518 0.391296 -0.023208 0.496934 -0.023138 12 H 0.000017 0.003261 0.389736 -0.023638 -0.023138 0.501408 13 C -0.003000 0.003874 -0.042114 -0.003093 -0.003453 0.004071 14 H -0.000308 0.000019 -0.002646 -0.000386 0.002950 0.000010 15 H 0.000014 -0.000202 -0.003159 0.003267 -0.000344 0.000004 16 H 0.003208 0.000042 0.004100 0.000036 -0.000054 -0.000187 17 O 0.011022 -0.000240 0.002112 0.000026 -0.000081 0.000045 18 H -0.000289 0.000003 -0.000082 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 N 0.225070 -0.028513 -0.030475 -0.032514 -0.062564 0.000488 2 C -0.033160 0.003677 -0.002095 -0.003732 0.274735 -0.025481 3 H 0.004591 -0.000144 -0.000034 0.000226 -0.037694 0.005452 4 H -0.005392 -0.000040 0.003613 0.000186 -0.025103 -0.011229 5 C -0.046597 -0.003364 0.003935 -0.002798 -0.004480 0.000025 6 H -0.003246 0.003398 0.000049 -0.000538 0.000073 -0.000005 7 H -0.003000 -0.000308 0.000014 0.003208 0.011022 -0.000289 8 H 0.003874 0.000019 -0.000202 0.000042 -0.000240 0.000003 9 C -0.042114 -0.002646 -0.003159 0.004100 0.002112 -0.000082 10 H -0.003093 -0.000386 0.003267 0.000036 0.000026 -0.000013 11 H -0.003453 0.002950 -0.000344 -0.000054 -0.000081 0.000003 12 H 0.004071 0.000010 0.000004 -0.000187 0.000045 0.000004 13 C 4.942789 0.392164 0.387541 0.386618 -0.000107 0.001967 14 H 0.392164 0.493664 -0.023184 -0.021879 0.000203 -0.000018 15 H 0.387541 -0.023184 0.514747 -0.023885 -0.000480 -0.000044 16 H 0.386618 -0.021879 -0.023885 0.498310 0.010598 0.000201 17 O -0.000107 0.000203 -0.000480 0.010598 8.022634 0.297585 18 H 0.001967 -0.000018 -0.000044 0.000201 0.297585 0.377020 Mulliken charges: 1 1 N -0.403010 2 C 0.180160 3 H 0.174712 4 H 0.160320 5 C -0.202774 6 H 0.176856 7 H 0.200876 8 H 0.175553 9 C -0.199573 10 H 0.177342 11 H 0.184003 12 H 0.180736 13 C -0.208523 14 H 0.184396 15 H 0.170733 16 H 0.182064 17 O -0.488284 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403010 2 C 0.515191 5 C 0.350511 9 C 0.342508 13 C 0.328671 17 O -0.133870 APT charges: 1 1 N -0.445017 2 C 0.702295 3 H 0.009818 4 H -0.001559 5 C 0.172404 6 H 0.048834 7 H 0.076081 8 H 0.047170 9 C 0.181498 10 H 0.046042 11 H 0.053747 12 H 0.050274 13 C 0.166015 14 H 0.055076 15 H 0.040981 16 H 0.061140 17 O -0.576495 18 H 0.311698 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445017 2 C 0.710554 5 C 0.344489 9 C 0.331559 13 C 0.323212 17 O -0.264798 Electronic spatial extent (au): = 1258.6745 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3639 Y= -8.5993 Z= 1.4760 Tot= 9.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2190 YY= -14.0303 ZZ= -29.6314 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9255 YY= 10.2633 ZZ= -5.3378 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0401 YYY= 137.8597 ZZZ= -0.0779 XYY= 3.3108 XXY= 53.4448 XXZ= 5.4275 XZZ= 8.5677 YZZ= 54.8464 YYZ= 18.1587 XYZ= -10.7686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.3004 YYYY= -802.4000 ZZZZ= -177.2723 XXXY= -3.0483 XXXZ= 10.0435 YYYX= -8.4314 YYYZ= -62.0073 ZZZX= 1.5664 ZZZY= -1.3661 XXYY= -181.7330 XXZZ= -74.8224 YYZZ= -166.6778 XXYZ= -18.9774 YYXZ= 36.6684 ZZXY= -3.8786 N-N= 2.849036211350D+02 E-N=-1.231893371402D+03 KE= 2.866400959851D+02 Exact polarizability: 52.919 -1.697 50.531 1.180 -0.742 50.622 Approx polarizability: 71.787 -1.603 67.628 0.976 -0.752 68.960 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 --- -6.8682 -0.0007 0.0008 0.0010 1.4208 6.1846 Low frequencies --- 131.2263 214.4553 255.6512 Diagonal vibrational polarizability: 11.2057924 36.4019671 5.7789931 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 -- 131.2259 214.4551 255.6508 Red. masses -- 2.1574 1.1234 2.6383 Frc consts -- 0.0219 0.0304 0.1016 IR Inten -- 5.1084 3.5357 28.6990 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.04 0.06 -0.01 2 6 0.00 0.00 0.14 0.00 0.00 -0.03 0.01 0.01 0.01 3 1 -0.23 -0.13 0.30 0.04 0.02 -0.06 -0.01 0.04 0.01 4 1 0.21 0.13 0.32 -0.04 -0.02 -0.06 -0.07 0.08 0.01 5 6 0.08 -0.06 0.05 -0.04 0.01 -0.02 -0.03 0.14 0.02 6 1 -0.07 -0.10 -0.10 -0.30 -0.07 -0.15 -0.19 0.10 0.02 7 1 0.09 0.09 0.20 -0.02 0.28 0.10 -0.01 0.31 0.05 8 1 0.27 -0.21 0.04 0.19 -0.18 -0.02 0.09 0.10 -0.01 9 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.04 -0.10 0.00 10 1 -0.06 -0.12 -0.14 0.03 -0.33 -0.15 0.11 -0.32 -0.09 11 1 0.01 0.01 0.07 0.00 0.01 0.41 -0.09 -0.14 0.21 12 1 0.06 0.12 -0.15 -0.03 0.32 -0.16 0.09 0.02 -0.10 13 6 -0.08 0.06 0.05 0.04 -0.02 -0.02 -0.03 0.14 -0.03 14 1 0.05 0.11 -0.10 0.28 0.07 -0.15 -0.31 0.04 0.05 15 1 -0.27 0.19 0.05 -0.17 0.15 -0.02 0.21 0.01 0.00 16 1 -0.08 -0.08 0.20 0.04 -0.28 0.08 -0.03 0.45 -0.13 17 8 -0.01 -0.01 -0.20 0.00 0.01 0.06 -0.01 -0.25 0.00 18 1 0.21 0.07 -0.27 -0.06 -0.13 0.05 -0.03 0.30 0.15 4 5 6 A A A Frequencies -- 268.6845 287.6243 341.6635 Red. masses -- 1.0706 1.1465 1.5347 Frc consts -- 0.0455 0.0559 0.1056 IR Inten -- 1.5241 0.0235 51.4448 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 2 6 0.00 0.00 0.03 0.02 0.01 -0.01 0.06 -0.03 0.04 3 1 0.00 -0.05 0.05 0.01 0.03 -0.02 0.09 -0.10 0.07 4 1 0.04 0.02 0.06 0.00 0.00 -0.02 0.07 0.03 0.08 5 6 0.01 -0.04 -0.02 -0.02 0.04 0.01 -0.09 0.03 -0.03 6 1 0.31 0.04 0.11 0.29 0.12 0.20 -0.16 0.01 -0.01 7 1 -0.01 -0.34 -0.16 -0.04 -0.26 -0.18 -0.09 0.10 -0.09 8 1 -0.24 0.15 0.00 -0.30 0.28 0.01 -0.11 0.00 -0.01 9 6 -0.01 0.02 -0.01 0.01 -0.06 0.01 -0.01 0.11 -0.03 10 1 -0.01 -0.33 -0.20 0.04 -0.06 0.02 -0.09 0.21 -0.01 11 1 0.02 0.05 0.42 -0.05 -0.08 -0.01 0.09 0.14 -0.12 12 1 -0.03 0.39 -0.22 0.03 -0.10 0.02 -0.05 0.08 0.00 13 6 -0.01 -0.01 -0.01 -0.02 0.05 -0.01 -0.01 -0.09 0.02 14 1 -0.15 -0.07 0.09 0.31 0.17 -0.25 0.15 -0.04 0.04 15 1 0.13 -0.12 -0.01 -0.37 0.31 0.01 -0.15 -0.07 -0.02 16 1 -0.01 0.14 -0.08 -0.02 -0.30 0.20 0.00 -0.23 0.11 17 8 0.01 0.03 0.00 0.01 -0.05 0.00 0.06 -0.06 0.00 18 1 0.03 0.18 0.03 0.00 -0.06 0.00 0.10 0.76 0.20 7 8 9 A A A Frequencies -- 355.3061 392.6449 433.7426 Red. masses -- 2.1950 1.6750 2.5017 Frc consts -- 0.1633 0.1522 0.2773 IR Inten -- 4.2414 27.3342 3.5667 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.04 0.00 -0.02 -0.07 -0.11 0.05 2 6 -0.05 0.02 0.15 -0.06 0.02 -0.02 0.05 -0.14 -0.02 3 1 -0.17 -0.16 0.28 0.00 -0.01 -0.03 0.10 -0.08 -0.07 4 1 0.05 0.20 0.30 -0.07 0.01 -0.02 0.07 -0.23 -0.07 5 6 -0.07 0.11 0.02 0.13 0.01 0.05 -0.02 0.02 0.19 6 1 -0.10 0.10 0.17 0.17 0.02 0.02 -0.03 0.01 0.33 7 1 -0.07 0.14 -0.08 0.13 -0.04 0.23 -0.02 0.06 0.27 8 1 -0.14 0.21 -0.01 0.26 0.04 -0.03 0.07 0.18 0.06 9 6 0.01 -0.08 -0.15 -0.04 -0.09 0.05 -0.10 0.08 -0.05 10 1 -0.08 -0.11 -0.20 0.07 -0.10 0.09 -0.26 0.13 -0.08 11 1 -0.07 -0.11 -0.21 -0.15 -0.14 0.04 0.09 0.15 -0.07 12 1 0.17 -0.11 -0.20 -0.04 -0.17 0.09 -0.11 0.16 -0.09 13 6 0.16 -0.08 -0.03 0.07 -0.03 -0.06 0.05 0.09 -0.13 14 1 0.22 -0.05 0.09 0.20 0.02 -0.08 0.03 0.09 -0.32 15 1 0.25 -0.12 -0.01 0.06 0.05 -0.02 0.21 0.30 0.05 16 1 0.15 -0.16 -0.19 0.07 -0.14 -0.12 0.04 0.13 -0.32 17 8 -0.05 0.04 0.02 -0.08 0.05 -0.01 0.06 0.00 -0.01 18 1 0.03 -0.24 -0.09 -0.05 0.74 0.16 0.07 -0.07 -0.02 10 11 12 A A A Frequencies -- 448.8956 551.8706 736.5275 Red. masses -- 2.1582 3.0598 4.1979 Frc consts -- 0.2562 0.5491 1.3417 IR Inten -- 6.1415 2.2802 21.8367 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.13 0.14 -0.14 0.01 0.02 -0.03 0.00 2 6 -0.01 0.05 -0.08 -0.10 -0.11 -0.02 0.00 0.36 0.00 3 1 0.08 0.27 -0.23 -0.08 -0.11 -0.03 -0.03 0.32 0.04 4 1 -0.10 -0.17 -0.25 -0.12 -0.14 -0.04 -0.04 0.37 -0.02 5 6 -0.07 -0.13 0.04 -0.06 0.02 0.03 -0.08 -0.13 0.22 6 1 -0.06 -0.12 -0.13 -0.21 -0.04 0.26 -0.06 -0.13 0.21 7 1 -0.08 -0.16 -0.07 -0.05 0.18 -0.17 -0.09 -0.13 0.21 8 1 -0.16 -0.27 0.16 -0.16 0.11 0.03 -0.06 -0.11 0.20 9 6 0.01 -0.03 -0.12 0.26 0.01 0.00 0.12 0.00 0.00 10 1 -0.18 -0.10 -0.23 0.17 0.05 -0.01 0.08 0.05 0.01 11 1 -0.06 -0.06 -0.19 0.36 0.04 -0.01 0.25 0.05 0.00 12 1 0.27 -0.02 -0.23 0.19 0.05 0.00 0.07 0.05 -0.01 13 6 0.10 0.08 0.12 -0.05 0.03 -0.02 -0.08 -0.12 -0.21 14 1 0.15 0.10 0.10 -0.19 -0.02 -0.28 -0.07 -0.12 -0.21 15 1 0.15 0.12 0.16 -0.15 0.16 0.01 -0.07 -0.11 -0.20 16 1 0.10 0.04 0.02 -0.05 0.20 0.17 -0.08 -0.13 -0.21 17 8 -0.02 0.00 -0.02 -0.14 0.11 0.00 0.04 -0.07 -0.01 18 1 -0.07 0.29 0.07 -0.09 0.34 0.03 -0.09 -0.04 0.05 13 14 15 A A A Frequencies -- 838.5452 931.5644 982.4201 Red. masses -- 3.2760 2.4730 2.3504 Frc consts -- 1.3572 1.2644 1.3366 IR Inten -- 96.0635 22.4081 11.8863 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.24 0.00 -0.01 -0.01 0.21 0.20 0.08 0.01 2 6 0.05 -0.22 0.01 0.00 0.02 0.10 0.02 -0.05 0.01 3 1 0.03 -0.06 -0.05 0.12 0.42 -0.13 0.01 0.06 -0.04 4 1 0.02 -0.14 0.03 -0.10 -0.40 -0.17 -0.05 -0.04 -0.01 5 6 -0.07 -0.03 0.11 0.08 0.10 -0.14 0.04 -0.03 0.09 6 1 0.12 0.05 -0.22 0.02 0.08 -0.17 -0.15 -0.09 0.06 7 1 -0.08 -0.20 0.21 0.07 0.07 -0.19 0.04 0.16 -0.35 8 1 -0.01 -0.16 0.16 -0.04 -0.04 0.00 -0.23 -0.13 0.27 9 6 0.19 0.05 0.00 0.01 0.00 0.05 -0.18 0.04 0.00 10 1 0.33 -0.09 -0.02 -0.31 -0.01 -0.07 -0.01 -0.11 -0.01 11 1 -0.25 -0.10 0.00 0.06 0.01 -0.09 -0.41 -0.04 -0.01 12 1 0.34 -0.09 0.03 0.28 0.04 -0.08 0.05 -0.10 0.00 13 6 -0.07 -0.03 -0.12 -0.08 -0.10 -0.12 0.03 -0.04 -0.11 14 1 0.12 0.05 0.24 -0.01 -0.07 -0.17 -0.17 -0.12 -0.10 15 1 -0.02 -0.20 -0.20 0.08 0.06 0.04 -0.23 -0.13 -0.27 16 1 -0.07 -0.20 -0.21 -0.08 -0.10 -0.26 0.04 0.18 0.35 17 8 -0.03 0.03 0.01 -0.02 -0.01 -0.01 -0.04 0.02 0.00 18 1 0.11 -0.05 -0.07 0.20 0.01 -0.10 0.07 0.02 -0.04 16 17 18 A A A Frequencies -- 1032.8662 1075.3268 1122.2921 Red. masses -- 1.2965 1.1953 1.4511 Frc consts -- 0.8149 0.8143 1.0768 IR Inten -- 20.1530 0.3232 37.8288 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.04 -0.01 0.02 2 6 0.01 0.02 0.11 0.00 0.00 0.01 -0.08 0.02 0.00 3 1 0.26 0.35 -0.15 0.03 0.03 -0.01 -0.13 -0.01 0.03 4 1 -0.23 -0.31 -0.19 -0.02 -0.02 -0.02 0.07 -0.10 0.01 5 6 0.00 -0.05 0.00 -0.06 -0.02 -0.04 0.04 -0.07 -0.05 6 1 -0.09 -0.09 0.27 0.14 0.04 0.09 -0.19 -0.15 0.41 7 1 0.01 0.11 0.02 -0.07 -0.11 0.37 0.05 0.23 -0.07 8 1 0.03 0.17 -0.14 0.24 0.16 -0.28 -0.02 0.24 -0.19 9 6 0.00 -0.01 -0.04 0.00 0.00 0.07 0.02 0.10 0.01 10 1 0.20 0.04 0.06 -0.36 -0.05 -0.09 0.22 -0.19 -0.07 11 1 0.04 0.01 0.10 0.02 0.00 -0.17 -0.50 -0.09 -0.02 12 1 -0.24 -0.01 0.05 0.34 0.06 -0.10 0.32 -0.17 0.06 13 6 0.00 0.06 0.01 0.06 0.02 -0.03 -0.01 0.00 0.01 14 1 0.10 0.09 0.26 -0.14 -0.05 0.08 0.00 0.00 -0.01 15 1 -0.01 -0.16 -0.12 -0.23 -0.16 -0.26 0.02 0.02 0.04 16 1 0.00 -0.12 0.01 0.07 0.12 0.37 -0.02 -0.03 -0.06 17 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.09 -0.01 -0.01 18 1 0.36 0.00 -0.17 0.03 0.00 -0.02 -0.21 0.00 0.12 19 20 21 A A A Frequencies -- 1132.7412 1183.8395 1219.4003 Red. masses -- 1.2675 3.3406 1.2611 Frc consts -- 0.9582 2.7584 1.1048 IR Inten -- 6.9474 90.3944 8.2041 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.04 -0.02 -0.01 0.00 -0.01 0.00 0.07 2 6 0.03 -0.02 -0.04 0.32 0.05 -0.05 0.03 0.00 0.03 3 1 -0.22 -0.01 0.06 0.19 0.02 0.01 -0.24 0.25 0.03 4 1 0.23 0.00 0.07 0.48 0.17 0.09 0.35 -0.32 0.01 5 6 0.04 -0.03 -0.01 0.01 -0.07 -0.04 -0.04 0.02 -0.03 6 1 -0.11 -0.08 0.18 -0.05 -0.10 0.30 0.10 0.06 -0.04 7 1 0.05 0.16 -0.15 0.03 0.18 0.02 -0.04 -0.08 0.16 8 1 -0.07 0.08 -0.01 0.06 0.23 -0.24 0.09 0.00 -0.08 9 6 -0.01 -0.05 0.03 -0.01 0.06 0.02 0.00 0.00 -0.09 10 1 -0.25 0.08 0.01 0.02 -0.09 -0.05 0.33 0.08 0.08 11 1 0.26 0.04 -0.05 -0.21 -0.02 -0.04 0.01 0.01 0.18 12 1 -0.04 0.11 -0.06 0.16 -0.06 0.02 -0.33 -0.07 0.08 13 6 -0.05 0.08 -0.05 -0.02 -0.05 0.04 0.05 -0.02 -0.04 14 1 0.20 0.17 0.45 0.05 -0.02 -0.17 -0.11 -0.08 -0.03 15 1 0.03 -0.26 -0.22 0.11 0.18 0.23 -0.13 -0.01 -0.10 16 1 -0.05 -0.27 -0.10 -0.02 0.08 -0.13 0.05 0.12 0.21 17 8 -0.01 0.01 0.00 -0.26 -0.01 0.03 -0.01 0.00 -0.01 18 1 -0.33 0.02 0.14 0.01 -0.06 -0.12 -0.39 0.00 0.15 22 23 24 A A A Frequencies -- 1275.9257 1289.1828 1329.5056 Red. masses -- 2.0428 1.8697 1.7316 Frc consts -- 1.9594 1.8309 1.8033 IR Inten -- 5.9587 1.5399 19.4626 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.06 0.02 -0.07 0.18 0.00 -0.02 -0.01 0.18 2 6 -0.03 -0.05 0.00 -0.02 -0.05 0.00 -0.02 0.00 -0.10 3 1 -0.19 0.11 -0.01 -0.08 0.11 -0.04 0.07 -0.32 0.00 4 1 -0.13 0.08 0.01 -0.09 0.09 0.04 -0.21 0.50 0.07 5 6 -0.11 -0.04 -0.04 0.04 -0.09 -0.01 0.00 -0.01 -0.06 6 1 0.27 0.07 0.13 -0.16 -0.16 0.28 0.01 -0.02 0.16 7 1 -0.11 -0.06 0.38 0.07 0.28 -0.07 0.01 0.05 0.12 8 1 0.30 0.12 -0.33 -0.11 0.24 -0.12 0.01 0.05 -0.09 9 6 -0.07 -0.01 -0.01 0.02 -0.10 0.00 0.01 0.00 -0.08 10 1 0.04 0.02 0.04 -0.19 0.21 0.09 0.20 0.09 0.05 11 1 0.00 0.02 0.03 0.35 0.02 0.01 -0.03 0.00 0.23 12 1 -0.04 0.00 -0.02 -0.19 0.20 -0.10 -0.20 -0.11 0.08 13 6 -0.11 -0.04 0.02 0.04 -0.09 0.01 0.01 0.02 -0.06 14 1 0.23 0.08 -0.10 -0.13 -0.15 -0.28 -0.06 0.00 0.16 15 1 0.28 0.11 0.27 -0.10 0.24 0.15 -0.05 -0.06 -0.13 16 1 -0.11 -0.08 -0.35 0.04 0.28 0.06 0.01 -0.06 0.17 17 8 0.03 0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.03 18 1 -0.01 0.04 0.02 0.01 0.00 0.01 0.45 0.03 -0.15 25 26 27 A A A Frequencies -- 1397.3427 1433.2138 1444.9474 Red. masses -- 1.1758 1.1980 1.1429 Frc consts -- 1.3527 1.4499 1.4059 IR Inten -- 17.1755 2.9741 6.6908 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.03 -0.02 -0.06 -0.01 0.00 0.00 0.04 2 6 0.03 -0.01 0.07 0.07 -0.07 0.02 0.00 0.00 0.00 3 1 0.60 -0.25 -0.05 -0.31 0.55 -0.10 0.05 -0.04 0.00 4 1 -0.36 0.15 -0.03 -0.38 0.47 0.09 -0.02 0.03 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.04 0.05 6 1 0.05 0.01 0.04 0.01 0.01 -0.13 0.24 0.06 -0.27 7 1 0.00 0.05 0.04 0.00 0.01 -0.10 -0.01 0.25 -0.30 8 1 -0.01 -0.01 -0.01 0.02 0.06 -0.03 0.18 0.20 -0.19 9 6 -0.01 0.00 -0.01 0.04 0.02 0.00 0.01 0.00 -0.01 10 1 0.01 0.05 0.02 -0.18 -0.04 -0.11 -0.03 0.02 0.00 11 1 0.03 0.01 0.10 -0.22 -0.07 -0.01 -0.04 -0.02 0.03 12 1 0.03 -0.05 0.01 -0.17 -0.02 0.10 -0.06 0.00 0.02 13 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.03 0.04 0.06 14 1 0.02 0.01 0.07 0.02 0.01 0.11 -0.28 -0.09 -0.34 15 1 0.02 0.04 0.02 0.00 0.06 0.03 -0.22 -0.26 -0.23 16 1 0.00 0.02 0.04 0.01 0.04 0.08 0.02 -0.27 -0.36 17 8 0.00 0.01 -0.07 0.01 0.02 -0.01 0.00 0.00 0.00 18 1 -0.58 -0.09 0.15 -0.12 0.02 0.05 -0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1452.0895 1486.3650 1495.7491 Red. masses -- 1.1445 1.0445 1.0609 Frc consts -- 1.4219 1.3596 1.3985 IR Inten -- 9.2541 0.1076 5.4089 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.07 0.08 -0.02 0.00 -0.02 0.01 0.03 0.08 -0.06 4 1 -0.03 0.06 0.02 -0.01 -0.01 -0.01 0.03 0.07 0.07 5 6 -0.01 -0.03 0.05 -0.03 0.00 -0.02 0.02 0.00 -0.02 6 1 0.15 0.04 -0.28 0.34 0.10 0.31 -0.04 -0.02 -0.02 7 1 0.00 0.19 -0.29 -0.01 0.22 -0.13 0.02 0.03 0.26 8 1 0.13 0.20 -0.15 0.15 -0.35 0.10 -0.23 0.03 0.08 9 6 -0.07 0.00 0.00 0.00 0.00 0.03 -0.03 0.04 0.00 10 1 0.39 -0.10 0.12 0.13 -0.19 -0.04 -0.04 -0.44 -0.26 11 1 0.39 0.16 -0.01 -0.01 -0.02 -0.35 0.40 0.18 -0.02 12 1 0.39 -0.10 -0.11 -0.17 0.18 -0.02 -0.05 -0.41 0.28 13 6 -0.01 -0.02 -0.03 0.03 0.00 -0.02 0.02 0.00 0.02 14 1 0.09 0.03 0.20 -0.25 -0.10 0.30 -0.04 -0.02 0.03 15 1 0.08 0.14 0.10 -0.15 0.31 0.10 -0.25 0.03 -0.07 16 1 0.00 0.11 0.20 0.02 -0.15 -0.09 0.01 0.05 -0.27 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.3721 1503.6415 1513.7681 Red. masses -- 1.1037 1.0823 1.0907 Frc consts -- 1.4659 1.4417 1.4726 IR Inten -- 3.4498 1.1701 25.4259 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 0.04 0.00 0.01 2 6 -0.03 0.02 0.00 -0.02 0.02 -0.01 -0.06 -0.01 0.00 3 1 0.09 -0.13 0.02 0.06 -0.13 0.03 0.31 0.08 -0.19 4 1 0.12 -0.13 -0.01 0.09 -0.11 -0.03 0.30 0.07 0.21 5 6 -0.01 -0.05 0.02 -0.02 0.00 0.04 0.01 0.00 0.03 6 1 0.31 0.07 -0.27 0.04 0.01 0.03 -0.29 -0.08 -0.27 7 1 0.02 0.43 0.10 -0.03 -0.07 -0.36 -0.01 -0.25 0.00 8 1 -0.21 0.17 0.00 0.33 -0.03 -0.12 0.02 0.32 -0.16 9 6 0.05 0.01 0.01 0.04 0.01 -0.02 0.01 0.00 0.01 10 1 -0.21 -0.15 -0.18 -0.31 0.05 -0.12 -0.02 -0.01 -0.01 11 1 -0.10 -0.05 -0.11 -0.08 -0.03 0.24 -0.10 -0.04 -0.10 12 1 -0.31 -0.02 0.16 -0.09 -0.19 0.16 -0.12 0.10 -0.01 13 6 -0.03 -0.01 -0.03 0.00 -0.04 -0.01 0.01 0.00 -0.03 14 1 0.14 0.05 -0.02 0.28 0.08 0.26 -0.25 -0.10 0.27 15 1 0.31 -0.03 0.09 -0.26 0.15 -0.01 -0.03 0.30 0.14 16 1 -0.02 0.03 0.34 -0.01 0.41 -0.16 0.00 -0.22 -0.02 17 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.04 0.00 -0.01 0.05 -0.02 -0.02 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1521.6334 1530.1451 1540.5415 Red. masses -- 1.0547 1.0762 1.0728 Frc consts -- 1.4389 1.4846 1.5001 IR Inten -- 33.0475 17.1448 51.1372 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.02 -0.01 0.00 0.00 -0.04 0.00 2 6 -0.01 0.00 0.00 0.06 0.03 0.00 -0.04 -0.02 0.00 3 1 -0.05 0.09 -0.03 -0.28 -0.25 0.27 0.19 0.19 -0.20 4 1 0.08 -0.03 0.03 -0.30 -0.20 -0.30 0.22 0.15 0.22 5 6 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 6 1 0.19 0.05 0.05 -0.06 -0.02 -0.28 0.21 0.06 -0.07 7 1 0.01 0.20 0.08 0.02 0.06 0.23 0.02 0.27 0.23 8 1 -0.10 -0.11 0.10 -0.25 0.26 -0.02 -0.25 -0.04 0.13 9 6 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 -0.02 0.00 10 1 -0.27 0.30 0.04 0.03 0.09 0.06 0.11 0.20 0.16 11 1 -0.01 0.01 0.53 -0.12 -0.04 -0.02 -0.16 -0.06 0.00 12 1 0.28 -0.27 0.04 0.01 0.11 -0.07 0.12 0.20 -0.18 13 6 0.01 0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.01 0.02 14 1 -0.29 -0.10 0.13 -0.06 -0.04 0.27 0.23 0.08 0.08 15 1 0.07 0.20 0.13 -0.26 0.23 0.03 -0.28 -0.04 -0.12 16 1 0.01 -0.29 0.04 0.01 0.04 -0.21 0.00 0.30 -0.24 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.00 0.00 0.01 0.00 0.03 -0.01 -0.01 37 38 39 A A A Frequencies -- 3074.3401 3085.3690 3088.6100 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8795 5.7857 5.7959 IR Inten -- 9.0160 1.7816 2.2437 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 0.04 0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 1 -0.21 -0.22 -0.51 -0.03 -0.03 -0.07 0.02 0.03 0.06 4 1 -0.31 -0.33 0.63 -0.05 -0.05 0.09 0.02 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 6 1 0.01 -0.03 0.00 0.02 -0.08 0.00 -0.10 0.32 0.02 7 1 -0.02 0.00 0.00 -0.06 0.00 0.00 0.28 -0.02 0.00 8 1 0.01 0.02 0.03 0.04 0.04 0.07 -0.13 -0.16 -0.27 9 6 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 10 1 0.04 0.06 -0.11 -0.16 -0.24 0.44 0.05 0.07 -0.13 11 1 0.03 -0.10 0.00 -0.16 0.46 -0.01 0.05 -0.14 0.00 12 1 0.04 0.06 0.10 -0.16 -0.26 -0.42 0.05 0.09 0.14 13 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.03 14 1 0.01 -0.04 0.00 0.08 -0.22 0.01 0.15 -0.41 0.01 15 1 0.02 0.03 -0.04 0.10 0.14 -0.23 0.17 0.25 -0.41 16 1 -0.03 0.00 0.00 -0.21 0.00 0.01 -0.40 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 40 41 42 A A A Frequencies -- 3094.7107 3146.7911 3182.0503 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8286 6.5061 6.6127 IR Inten -- 1.2542 4.2659 0.0195 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 0.01 0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 3 1 -0.03 -0.03 -0.06 0.28 0.31 0.67 0.00 0.00 0.00 4 1 -0.05 -0.05 0.10 -0.24 -0.26 0.48 0.00 0.00 0.00 5 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 6 1 -0.14 0.46 0.02 0.01 -0.04 0.00 -0.05 0.16 0.01 7 1 0.41 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 8 1 -0.20 -0.23 -0.41 -0.01 -0.01 -0.01 0.07 0.07 0.14 9 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 10 1 -0.06 -0.09 0.16 0.02 0.02 -0.04 0.15 0.22 -0.41 11 1 -0.06 0.16 0.00 0.00 0.00 0.00 -0.06 0.16 0.01 12 1 -0.06 -0.09 -0.15 -0.01 -0.02 -0.04 -0.10 -0.18 -0.27 13 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.06 -0.04 14 1 -0.08 0.23 0.00 -0.01 0.03 0.00 0.18 -0.48 0.00 15 1 -0.10 -0.15 0.24 0.01 0.01 -0.01 -0.18 -0.25 0.41 16 1 0.23 0.00 -0.01 0.01 0.00 0.00 -0.13 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4637 3186.2865 3189.6505 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6236 6.6316 6.6429 IR Inten -- 1.1054 0.5272 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.02 0.04 -0.01 -0.01 -0.03 0.01 0.01 0.03 4 1 -0.02 -0.02 0.03 0.01 0.02 -0.03 0.00 0.00 0.01 5 6 0.00 0.01 0.01 0.01 0.05 0.03 -0.01 -0.06 -0.04 6 1 0.03 -0.11 0.00 0.12 -0.36 -0.02 -0.16 0.50 0.02 7 1 -0.03 0.00 0.00 -0.04 0.01 0.00 0.09 -0.02 -0.01 8 1 -0.04 -0.05 -0.08 -0.16 -0.18 -0.33 0.22 0.25 0.45 9 6 0.00 -0.03 -0.07 0.00 -0.07 0.02 0.00 -0.05 -0.01 10 1 -0.13 -0.20 0.34 0.14 0.20 -0.39 0.03 0.04 -0.09 11 1 -0.08 0.23 -0.02 -0.21 0.60 -0.01 -0.15 0.42 -0.02 12 1 0.20 0.32 0.52 0.04 0.05 0.11 0.10 0.15 0.26 13 6 0.01 0.05 -0.03 0.00 -0.02 0.01 -0.01 -0.02 0.01 14 1 0.14 -0.36 0.00 -0.05 0.14 0.00 -0.06 0.16 0.00 15 1 -0.14 -0.19 0.33 0.05 0.07 -0.13 0.07 0.10 -0.16 16 1 -0.09 0.01 0.00 0.04 0.00 0.00 0.09 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9895 3206.2418 3824.5707 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6818 6.7127 9.2025 IR Inten -- 0.1534 0.3623 105.1314 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 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 0.00 -0.01 -0.09 0.03 -0.02 0.00 0.00 0.00 6 1 0.02 -0.07 -0.01 0.11 -0.40 -0.02 0.00 0.00 0.00 7 1 0.21 -0.01 0.00 0.83 -0.06 -0.01 0.00 0.00 0.00 8 1 0.03 0.04 0.07 0.09 0.13 0.21 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 14 1 -0.15 0.43 -0.01 0.04 -0.11 0.00 0.00 0.00 0.00 15 1 -0.07 -0.12 0.19 0.01 0.02 -0.04 0.00 0.00 0.00 16 1 -0.82 0.00 0.02 0.20 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.23 -0.89 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 396.40876 673.34075 674.99022 X 0.78633 0.56328 -0.25377 Y -0.61778 0.72106 -0.31371 Z 0.00628 0.40346 0.91498 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55273 2.68028 2.67373 Zero-point vibrational energy 443304.9 (Joules/Mol) 105.95240 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.80 308.55 367.82 386.58 413.83 (Kelvin) 491.58 511.21 564.93 624.06 645.86 794.02 1059.70 1206.48 1340.31 1413.48 1486.06 1547.15 1614.73 1629.76 1703.28 1754.44 1835.77 1854.84 1912.86 2010.46 2062.07 2078.95 2089.23 2138.54 2152.05 2160.14 2163.40 2177.97 2189.29 2201.53 2216.49 4423.28 4439.15 4443.82 4452.59 4527.52 4578.25 4581.73 4584.35 4589.19 4602.63 4613.06 5502.70 Zero-point correction= 0.168846 (Hartree/Particle) Thermal correction to Energy= 0.176532 Thermal correction to Enthalpy= 0.177477 Thermal correction to Gibbs Free Energy= 0.138237 Sum of electronic and zero-point Energies= -289.225862 Sum of electronic and thermal Energies= -289.218176 Sum of electronic and thermal Enthalpies= -289.217231 Sum of electronic and thermal Free Energies= -289.256471 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.776 28.600 82.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.998 22.638 16.488 Vibration 1 0.612 1.922 2.928 Vibration 2 0.644 1.819 2.005 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.731 1.605 Vibration 5 0.685 1.697 1.488 Vibration 6 0.721 1.592 1.204 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.486 0.990 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.260230D-63 -63.584643 -146.409051 Total V=0 0.119926D+15 14.078915 32.417900 Vib (Bot) 0.509553D-76 -76.292811 -175.670689 Vib (Bot) 1 0.155307D+01 0.191190 0.440231 Vib (Bot) 2 0.924475D+00 -0.034105 -0.078529 Vib (Bot) 3 0.761368D+00 -0.118405 -0.272638 Vib (Bot) 4 0.719769D+00 -0.142807 -0.328824 Vib (Bot) 5 0.665730D+00 -0.176702 -0.406871 Vib (Bot) 6 0.542901D+00 -0.265279 -0.610828 Vib (Bot) 7 0.517472D+00 -0.286113 -0.658800 Vib (Bot) 8 0.456368D+00 -0.340685 -0.784455 Vib (Bot) 9 0.400534D+00 -0.397360 -0.914955 Vib (Bot) 10 0.382363D+00 -0.417524 -0.961386 Vib (Bot) 11 0.283854D+00 -0.546905 -1.259295 Vib (V=0) 0.234826D+02 1.370747 3.156262 Vib (V=0) 1 0.213157D+01 0.328699 0.756858 Vib (V=0) 2 0.155103D+01 0.190619 0.438916 Vib (V=0) 3 0.141087D+01 0.149486 0.344205 Vib (V=0) 4 0.137639D+01 0.138743 0.319468 Vib (V=0) 5 0.133258D+01 0.124695 0.287120 Vib (V=0) 6 0.123807D+01 0.092744 0.213551 Vib (V=0) 7 0.121957D+01 0.086206 0.198496 Vib (V=0) 8 0.117696D+01 0.070761 0.162933 Vib (V=0) 9 0.114065D+01 0.057151 0.131595 Vib (V=0) 10 0.112945D+01 0.052865 0.121727 Vib (V=0) 11 0.107495D+01 0.031390 0.072279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151944D+06 5.181684 11.931269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000310 -0.000006976 0.000043094 2 6 0.000020572 0.000016182 -0.000003879 3 1 -0.000002870 0.000001199 -0.000000401 4 1 -0.000002517 0.000001264 -0.000003024 5 6 0.000002505 0.000012000 -0.000019039 6 1 0.000000779 -0.000002215 0.000003116 7 1 0.000002634 -0.000003037 0.000005555 8 1 -0.000000913 -0.000002815 0.000001999 9 6 -0.000001695 0.000007100 -0.000008140 10 1 -0.000000563 0.000001240 0.000000766 11 1 -0.000002746 0.000000025 -0.000000976 12 1 -0.000001245 -0.000000961 0.000002707 13 6 -0.000009798 -0.000030309 -0.000034871 14 1 0.000001708 0.000004547 0.000002910 15 1 -0.000000317 0.000003923 0.000002326 16 1 0.000005026 0.000003718 0.000001449 17 8 -0.000014287 -0.000010344 0.000012517 18 1 0.000004038 0.000005459 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043094 RMS 0.000010747 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 --- 0.00122 0.00274 0.00291 0.00330 0.00578 Eigenvalues --- 0.01022 0.01060 0.01629 0.01670 0.01741 Eigenvalues --- 0.04723 0.05467 0.06018 0.06272 0.06378 Eigenvalues --- 0.06513 0.06745 0.06813 0.07741 0.07888 Eigenvalues --- 0.10825 0.11007 0.11114 0.11238 0.11616 Eigenvalues --- 0.12583 0.13416 0.16537 0.19481 0.19822 Eigenvalues --- 0.21603 0.25285 0.41598 0.42438 0.44411 Eigenvalues --- 0.50171 0.62226 0.67048 0.68245 0.77014 Eigenvalues --- 0.78043 0.82661 0.87218 0.90530 0.92428 Eigenvalues --- 0.93057 0.96059 1.12663 Angle between quadratic step and forces= 81.48 degrees. Linear search not attempted -- first point. TrRot= 0.000016 -0.000026 0.000003 -0.000003 -0.000002 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.92276 0.00000 0.00000 -0.00003 -0.00003 -0.92280 Y1 -3.11202 -0.00001 0.00000 -0.00003 -0.00005 -3.11207 Z1 0.01322 0.00004 0.00000 0.00004 0.00004 0.01326 X2 0.05337 0.00002 0.00000 0.00004 0.00002 0.05339 Y2 -5.87909 0.00002 0.00000 0.00001 -0.00002 -5.87910 Z2 -0.00792 0.00000 0.00000 -0.00013 -0.00012 -0.00805 X3 -0.70097 0.00000 0.00000 0.00025 0.00024 -0.70074 Y3 -6.69842 0.00000 0.00000 0.00019 0.00017 -6.69825 Z3 -1.74707 0.00000 0.00000 -0.00031 -0.00030 -1.74738 X4 -0.79252 0.00000 0.00000 -0.00024 -0.00027 -0.79279 Y4 -6.79322 0.00000 0.00000 -0.00016 -0.00018 -6.79339 Z4 1.64252 0.00000 0.00000 -0.00036 -0.00036 1.64217 X5 0.04014 0.00000 0.00000 -0.00002 -0.00001 0.04013 Y5 -1.78266 0.00001 0.00000 0.00006 0.00004 -1.78262 Z5 -2.31899 -0.00002 0.00000 0.00000 0.00000 -2.31899 X6 -0.55603 0.00000 0.00000 0.00025 0.00027 -0.55575 Y6 0.18789 0.00000 0.00000 0.00013 0.00010 0.18799 Z6 -2.25034 0.00000 0.00000 0.00025 0.00025 -2.25009 X7 2.09257 0.00000 0.00000 -0.00003 -0.00002 2.09255 Y7 -1.92234 0.00000 0.00000 -0.00026 -0.00030 -1.92264 Z7 -2.34848 0.00001 0.00000 -0.00005 -0.00004 -2.34852 X8 -0.75435 0.00000 0.00000 -0.00027 -0.00027 -0.75462 Y8 -2.70287 0.00000 0.00000 0.00024 0.00022 -2.70265 Z8 -3.98302 0.00000 0.00000 0.00003 0.00003 -3.98299 X9 -3.76410 0.00000 0.00000 -0.00004 -0.00005 -3.76415 Y9 -3.16249 0.00001 0.00000 0.00003 0.00002 -3.16247 Z9 0.00783 -0.00001 0.00000 0.00002 0.00002 0.00785 X10 -4.43122 0.00000 0.00000 -0.00007 -0.00008 -4.43130 Y10 -4.09269 0.00000 0.00000 0.00066 0.00065 -4.09204 Z10 1.72208 0.00000 0.00000 0.00036 0.00035 1.72243 X11 -4.46475 0.00000 0.00000 -0.00005 -0.00004 -4.46479 Y11 -1.22607 0.00000 0.00000 0.00000 0.00000 -1.22607 Z11 -0.05175 0.00000 0.00000 -0.00069 -0.00069 -0.05244 X12 -4.41820 0.00000 0.00000 -0.00005 -0.00006 -4.41826 Y12 -4.18932 0.00000 0.00000 -0.00060 -0.00060 -4.18992 Z12 -1.65529 0.00000 0.00000 0.00041 0.00041 -1.65488 X13 0.02756 -0.00001 0.00000 0.00005 0.00005 0.02761 Y13 -1.77403 -0.00003 0.00000 -0.00018 -0.00021 -1.77424 Z13 2.33469 -0.00003 0.00000 -0.00009 -0.00009 2.33460 X14 -0.67637 0.00000 0.00000 -0.00005 -0.00003 -0.67641 Y14 0.16181 0.00000 0.00000 -0.00020 -0.00022 0.16159 Z14 2.32385 0.00000 0.00000 0.00019 0.00019 2.32404 X15 -0.66569 0.00000 0.00000 0.00032 0.00031 -0.66537 Y15 -2.75692 0.00000 0.00000 -0.00025 -0.00027 -2.75719 Z15 4.00973 0.00000 0.00000 -0.00002 -0.00001 4.00971 X16 2.08506 0.00001 0.00000 0.00006 0.00007 2.08513 Y16 -1.77058 0.00000 0.00000 0.00009 0.00005 -1.77053 Z16 2.29729 0.00000 0.00000 -0.00024 -0.00023 2.29706 X17 2.64819 -0.00001 0.00000 -0.00002 -0.00004 2.64816 Y17 -5.92939 -0.00001 0.00000 -0.00013 -0.00017 -5.92956 Z17 -0.06254 0.00001 0.00000 0.00015 0.00015 -0.06239 X18 3.34239 0.00000 0.00000 -0.00005 -0.00007 3.34232 Y18 -6.35182 0.00001 0.00000 0.00080 0.00076 -6.35107 Z18 1.57370 -0.00001 0.00000 0.00039 0.00040 1.57410 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.118317D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DA W11|18-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity in t=ultrafine scf=conver=9||NCH33CH2OH + FREQ||1,1|N,-0.488306,-1.646811 ,0.006994|C,0.028243,-3.111078,-0.004193|H,-0.370939,-3.544651,-0.9245 12|H,-0.419385,-3.594816,0.869186|C,0.02124,-0.943341,-1.227159|H,-0.2 94236,0.099427,-1.190831|H,1.107341,-1.017258,-1.242761|H,-0.399185,-1 .430298,-2.107723|C,-1.991878,-1.673519,0.004142|H,-2.3449,-2.165758,0 .911284|H,-2.362644,-0.648807,-0.027386|H,-2.338013,-2.216893,-0.87594 2|C,0.014584,-0.938776,1.235465|H,-0.35792,0.085628,1.229729|H,-0.3522 67,-1.4589,2.121856|H,1.103366,-0.936953,1.215672|O,1.401363,-3.137697 ,-0.033094|H,1.768719,-3.36124,0.832765||Version=EM64W-G09RevD.01|HF=- 289.394708|RMSD=8.884e-010|RMSF=1.075e-005|ZeroPoint=0.1688459|Thermal =0.1765324|Dipole=-0.5952647,0.2042869,0.5568105|DipoleDeriv=-0.431923 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:06:22 2013.