Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. 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 18-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_FREQ1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- NCH3OH+ freq1 ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.46518 -0.38095 -1.45855 H -1.35251 0.07048 -1.90249 H 0.43711 -0.02378 -1.95215 H -0.52423 -1.46765 -1.52838 C -0.4011 1.50917 0.11861 H -1.32369 1.89744 -0.31299 H -0.34513 1.78181 1.17376 H 0.45635 1.90333 -0.42478 C -1.57092 -0.57037 0.74222 H -1.53624 -1.65818 0.67115 H -1.52196 -0.26142 1.78719 H -2.49274 -0.20194 0.29166 C 0.90507 -0.56619 0.61097 H 0.87352 -0.31558 1.67558 H 0.82895 -1.64765 0.47315 O 2.00466 -0.08677 -0.05832 H 2.45676 0.59958 0.45075 N -0.40009 0.00967 -0.0022 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 -0.465181 -0.380947 -1.458554 2 1 0 -1.352509 0.070475 -1.902493 3 1 0 0.437113 -0.023781 -1.952145 4 1 0 -0.524229 -1.467645 -1.528384 5 6 0 -0.401095 1.509166 0.118610 6 1 0 -1.323685 1.897442 -0.312988 7 1 0 -0.345130 1.781808 1.173760 8 1 0 0.456353 1.903332 -0.424779 9 6 0 -1.570924 -0.570366 0.742216 10 1 0 -1.536241 -1.658183 0.671146 11 1 0 -1.521963 -0.261418 1.787189 12 1 0 -2.492744 -0.201940 0.291658 13 6 0 0.905068 -0.566191 0.610974 14 1 0 0.873519 -0.315582 1.675576 15 1 0 0.828946 -1.647646 0.473146 16 8 0 2.004656 -0.086766 -0.058317 17 1 0 2.456759 0.599584 0.450753 18 7 0 -0.400092 0.009673 -0.002197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088730 1.792790 0.000000 4 H 1.090539 1.786566 1.785636 0.000000 5 C 2.462535 2.657043 2.709344 3.404285 0.000000 6 H 2.690800 2.421810 3.078692 3.666078 1.090049 7 H 3.408959 3.661531 3.693689 4.229965 1.091241 8 H 2.671300 2.969004 2.459061 3.680078 1.088970 9 C 2.470210 2.729994 3.404490 2.656371 2.466138 10 H 2.704464 3.105742 3.667022 2.428663 3.409685 11 H 3.415541 3.708453 4.228128 3.666535 2.678707 12 H 2.684455 2.487699 3.694652 2.964728 2.707919 13 C 2.488944 3.437952 2.661347 2.726236 2.501118 14 H 3.408689 4.231645 3.665509 3.680531 2.716337 15 H 2.647783 3.654360 2.944912 2.422727 3.406488 16 O 2.854348 3.833571 2.459216 3.234684 2.892393 17 H 3.625552 4.508686 3.200230 4.132397 3.017447 18 N 1.509237 2.126481 2.122340 2.127704 1.504352 6 7 8 9 10 6 H 0.000000 7 H 1.783637 0.000000 8 H 1.783555 1.792336 0.000000 9 C 2.695303 2.687289 3.404543 0.000000 10 H 3.695425 3.674902 4.225621 1.090688 0.000000 11 H 3.018399 2.436391 3.673238 1.090786 1.787934 12 H 2.477842 3.053786 3.693592 1.090180 1.783130 13 C 3.448265 2.718975 2.715267 2.479471 2.675081 14 H 3.698590 2.477089 3.083683 2.628950 2.935711 15 H 4.221312 3.691947 3.681649 2.644297 2.373484 16 O 3.883271 3.245162 2.547946 3.695875 3.942007 17 H 4.069336 3.125856 2.543214 4.204279 4.592400 18 N 2.124450 2.127524 2.120853 1.503810 2.127432 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.714194 3.432167 0.000000 14 H 2.398692 3.641410 1.094156 0.000000 15 H 3.029044 3.627207 1.092857 1.795054 0.000000 16 O 3.984148 4.512467 1.373642 2.082838 2.025116 17 H 4.284579 5.016506 1.947421 2.200993 2.774945 18 N 2.129316 2.123752 1.552753 2.131384 2.117355 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407335 2.952077 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 0.465181 -0.380947 1.458554 2 1 0 1.352509 0.070475 1.902493 3 1 0 -0.437113 -0.023781 1.952145 4 1 0 0.524229 -1.467645 1.528384 5 6 0 0.401095 1.509166 -0.118610 6 1 0 1.323685 1.897442 0.312988 7 1 0 0.345130 1.781808 -1.173760 8 1 0 -0.456353 1.903332 0.424779 9 6 0 1.570924 -0.570366 -0.742216 10 1 0 1.536241 -1.658183 -0.671146 11 1 0 1.521963 -0.261418 -1.787189 12 1 0 2.492744 -0.201940 -0.291658 13 6 0 -0.905068 -0.566191 -0.610974 14 1 0 -0.873519 -0.315582 -1.675576 15 1 0 -0.828946 -1.647646 -0.473146 16 8 0 -2.004656 -0.086766 0.058317 17 1 0 -2.456759 0.599584 -0.450753 18 7 0 0.400092 0.009673 0.002197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528441 2.6802978 2.6737149 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 284.9049622732 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.17D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938280 0.391115 0.389122 0.389073 -0.046607 -0.003365 2 H 0.391115 0.505071 -0.022301 -0.024009 -0.003240 0.003395 3 H 0.389122 -0.022301 0.474007 -0.021558 -0.003006 -0.000307 4 H 0.389073 -0.024009 -0.021558 0.506169 0.003874 0.000018 5 C -0.046607 -0.003240 -0.003006 0.003874 4.942799 0.392160 6 H -0.003365 0.003395 -0.000307 0.000018 0.392160 0.493680 7 H 0.003936 0.000049 0.000014 -0.000202 0.387539 -0.023187 8 H -0.002799 -0.000539 0.003211 0.000042 0.386633 -0.021882 9 C -0.043569 -0.003290 0.003707 -0.002715 -0.042114 -0.002642 10 H -0.003422 -0.000320 0.000017 0.003256 0.004072 0.000011 11 H 0.003939 -0.000009 -0.000182 0.000042 -0.003090 -0.000388 12 H -0.002435 0.003097 0.000007 -0.000520 -0.003453 0.002948 13 C -0.039804 0.003543 -0.005796 -0.002217 -0.033159 0.003679 14 H 0.004341 -0.000158 0.000336 -0.000023 -0.005391 -0.000040 15 H -0.004801 -0.000042 -0.000241 0.003717 0.004593 -0.000144 16 O -0.004475 0.000073 0.011014 -0.000240 -0.000086 0.000204 17 H 0.000025 -0.000005 -0.000288 0.000003 0.001972 -0.000018 18 N 0.234242 -0.029292 -0.028623 -0.030275 0.225055 -0.028515 7 8 9 10 11 12 1 C 0.003936 -0.002799 -0.043569 -0.003422 0.003939 -0.002435 2 H 0.000049 -0.000539 -0.003290 -0.000320 -0.000009 0.003097 3 H 0.000014 0.003211 0.003707 0.000017 -0.000182 0.000007 4 H -0.000202 0.000042 -0.002715 0.003256 0.000042 -0.000520 5 C 0.387539 0.386633 -0.042114 0.004072 -0.003090 -0.003453 6 H -0.023187 -0.021882 -0.002642 0.000011 -0.000388 0.002948 7 H 0.514767 -0.023882 -0.003162 0.000004 0.003267 -0.000342 8 H -0.023882 0.498281 0.004100 -0.000187 0.000036 -0.000054 9 C -0.003162 0.004100 4.920458 0.389734 0.389137 0.391297 10 H 0.000004 -0.000187 0.389734 0.501421 -0.023641 -0.023139 11 H 0.003267 0.000036 0.389137 -0.023641 0.506252 -0.023206 12 H -0.000342 -0.000054 0.391297 -0.023139 -0.023206 0.496933 13 C -0.002092 -0.003738 -0.035587 -0.002557 -0.003344 0.002799 14 H 0.003612 0.000187 0.000324 -0.000733 0.003941 -0.000068 15 H -0.000034 0.000225 -0.000503 0.004629 -0.000398 -0.000247 16 O -0.000482 0.010584 0.002112 0.000045 0.000026 -0.000081 17 H -0.000044 0.000198 -0.000083 0.000004 -0.000013 0.000003 18 N -0.030478 -0.032504 0.232368 -0.029921 -0.029723 -0.027542 13 14 15 16 17 18 1 C -0.039804 0.004341 -0.004801 -0.004475 0.000025 0.234242 2 H 0.003543 -0.000158 -0.000042 0.000073 -0.000005 -0.029292 3 H -0.005796 0.000336 -0.000241 0.011014 -0.000288 -0.028623 4 H -0.002217 -0.000023 0.003717 -0.000240 0.000003 -0.030275 5 C -0.033159 -0.005391 0.004593 -0.000086 0.001972 0.225055 6 H 0.003679 -0.000040 -0.000144 0.000204 -0.000018 -0.028515 7 H -0.002092 0.003612 -0.000034 -0.000482 -0.000044 -0.030478 8 H -0.003738 0.000187 0.000225 0.010584 0.000198 -0.032504 9 C -0.035587 0.000324 -0.000503 0.002112 -0.000083 0.232368 10 H -0.002557 -0.000733 0.004629 0.000045 0.000004 -0.029921 11 H -0.003344 0.003941 -0.000398 0.000026 -0.000013 -0.029723 12 H 0.002799 -0.000068 -0.000247 -0.000081 0.000003 -0.027542 13 C 4.733963 0.386352 0.402651 0.274765 -0.025486 0.165877 14 H 0.386352 0.556291 -0.033449 -0.025108 -0.011227 -0.039510 15 H 0.402651 -0.033449 0.530543 -0.037692 0.005453 -0.048969 16 O 0.274765 -0.025108 -0.037692 8.022590 0.297590 -0.062571 17 H -0.025486 -0.011227 0.005453 0.297590 0.377020 0.000484 18 N 0.165877 -0.039510 -0.048969 -0.062571 0.000484 6.962885 Mulliken charges: 1 1 C -0.202795 2 H 0.176863 3 H 0.200866 4 H 0.175563 5 C -0.208549 6 H 0.184393 7 H 0.170718 8 H 0.182087 9 C -0.199572 10 H 0.180728 11 H 0.177351 12 H 0.184003 13 C 0.180153 14 H 0.160324 15 H 0.174712 16 O -0.488271 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350497 5 C 0.328649 9 C 0.342510 13 C 0.515188 16 O -0.133858 18 N -0.402986 APT charges: 1 1 C 0.172452 2 H 0.048826 3 H 0.076049 4 H 0.047180 5 C 0.165996 6 H 0.055082 7 H 0.040955 8 H 0.061144 9 C 0.181504 10 H 0.050270 11 H 0.046043 12 H 0.053744 13 C 0.702386 14 H -0.001567 15 H 0.009822 16 O -0.576554 17 H 0.311718 18 N -0.445051 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344507 5 C 0.323177 9 C 0.331560 13 C 0.710641 16 O -0.264835 18 N -0.445051 Electronic spatial extent (au): = 608.4852 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7882 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0471 ZZ= -30.4792 XY= -2.8301 XZ= 3.0417 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3990 ZZ= -0.8312 XY= -2.8301 XZ= 3.0417 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8215 YYY= 1.2220 ZZZ= 0.5295 XYY= -1.6883 XXY= 7.7574 XXZ= -7.8355 XZZ= -0.7805 YZZ= -0.3531 YYZ= -0.6175 XYZ= 1.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2910 YYYY= -175.1760 ZZZZ= -176.0205 XXXY= -22.9187 XXXZ= 16.2090 YYYX= -1.3383 YYYZ= -0.9399 ZZZX= 1.9338 ZZZY= -3.3413 XXYY= -82.0813 XXZZ= -82.6880 YYZZ= -62.5999 XXYZ= 1.0196 YYXZ= 1.2743 ZZXY= -1.5991 N-N= 2.849049622732D+02 E-N=-1.231896025969D+03 KE= 2.866401930181D+02 Exact polarizability: 53.741 -1.469 50.346 0.262 -0.353 49.982 Approx polarizability: 71.845 -1.918 68.334 -0.506 -0.623 68.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4245 -5.0285 -1.0794 -0.0010 -0.0009 -0.0008 Low frequencies --- 131.1048 213.4613 255.7128 Diagonal vibrational polarizability: 22.9774811 20.6751298 9.5743402 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 -- 131.1045 213.4610 255.7127 Red. masses -- 2.1486 1.1243 2.6304 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0742 3.3548 28.7384 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 0.00 0.15 0.03 0.20 -0.27 -0.09 0.20 0.00 -0.05 3 1 0.02 -0.23 0.03 0.18 0.22 0.10 0.20 0.19 0.14 4 1 0.34 -0.02 0.01 -0.26 -0.04 0.00 0.00 0.08 0.11 5 6 -0.10 -0.04 0.04 -0.04 -0.01 0.02 0.11 0.04 0.09 6 1 -0.03 0.00 -0.16 -0.17 0.03 0.27 0.27 -0.06 -0.17 7 1 -0.33 -0.03 0.05 0.22 0.00 0.01 -0.17 0.08 0.11 8 1 -0.01 -0.08 0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 9 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 10 1 -0.04 0.03 -0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 11 1 0.03 0.20 0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 12 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 0.05 -0.26 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 0.02 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 1 0.11 0.09 -0.32 -0.03 -0.05 -0.13 0.20 0.26 0.07 18 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.06 4 5 6 A A A Frequencies -- 267.8905 287.1868 342.0596 Red. masses -- 1.0715 1.1481 1.5440 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4533 0.0213 50.9787 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 -0.22 0.22 0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 3 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 0.14 -0.05 0.08 4 1 0.28 -0.01 -0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 5 6 0.00 -0.02 -0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 6 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 7 1 -0.17 -0.02 0.00 0.48 0.03 0.01 0.08 -0.11 -0.10 8 1 0.09 0.00 0.13 -0.18 -0.01 -0.32 -0.14 -0.04 -0.21 9 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 10 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 11 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 12 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 0.02 0.01 0.21 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 -0.02 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 1 0.08 0.13 0.10 -0.04 -0.03 -0.04 0.38 0.59 0.38 18 7 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 7 8 9 A A A Frequencies -- 355.2655 392.8472 433.5998 Red. masses -- 2.1965 1.6666 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3531 27.6912 3.6238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 2 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 3 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 4 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 5 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 6 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 7 1 0.27 -0.03 -0.06 -0.01 0.03 0.07 0.02 0.28 0.25 8 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 9 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 10 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 11 1 -0.01 0.24 -0.02 -0.12 0.04 -0.08 0.29 -0.09 0.01 12 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 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 1 0.17 0.18 0.07 0.49 0.49 0.31 -0.10 -0.03 0.01 18 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.13 10 11 12 A A A Frequencies -- 448.7441 551.8064 736.4904 Red. masses -- 2.1529 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3098 2.2736 21.8482 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 0.03 0.18 0.01 0.14 0.10 -0.29 0.03 -0.07 0.24 3 1 0.03 0.16 0.09 0.16 -0.05 0.19 0.02 -0.06 0.26 4 1 0.05 0.08 0.34 0.20 0.02 -0.03 0.03 -0.07 0.23 5 6 0.04 -0.17 -0.02 0.06 -0.01 0.01 0.01 0.26 -0.02 6 1 0.06 -0.18 -0.07 0.15 -0.30 0.07 0.02 0.25 -0.03 7 1 0.05 -0.25 -0.04 0.22 0.03 0.01 0.01 0.24 -0.03 8 1 0.06 -0.07 -0.06 0.15 0.22 -0.02 0.01 0.26 -0.02 9 6 0.02 0.11 -0.06 -0.20 0.10 0.13 0.09 -0.05 -0.06 10 1 0.22 0.09 -0.26 -0.12 0.10 0.13 0.02 -0.05 -0.07 11 1 -0.09 0.30 0.00 -0.10 0.08 0.12 0.03 -0.06 -0.07 12 1 -0.02 0.20 -0.06 -0.26 0.15 0.20 0.17 -0.12 -0.15 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 1 -0.23 -0.18 -0.10 0.27 0.17 0.14 -0.04 0.01 0.10 18 7 -0.02 -0.12 0.06 -0.20 -0.02 -0.02 0.03 0.01 0.01 13 14 15 A A A Frequencies -- 838.5641 931.4339 982.3602 Red. masses -- 3.2723 2.4737 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0465 22.4440 11.8515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.12 -0.01 0.03 -0.19 -0.05 0.07 -0.06 2 1 0.06 0.10 -0.23 -0.04 0.08 -0.17 0.07 -0.06 -0.16 3 1 0.07 -0.03 0.29 0.01 0.08 -0.20 0.08 -0.16 0.34 4 1 0.10 -0.04 0.21 -0.01 0.04 0.04 0.10 0.06 -0.36 5 6 -0.04 0.13 -0.03 -0.01 0.18 0.02 -0.05 -0.10 0.06 6 1 0.07 -0.25 0.07 0.03 0.17 -0.06 0.07 -0.20 -0.09 7 1 0.10 0.26 0.00 0.03 -0.09 -0.05 0.12 -0.36 -0.01 8 1 0.06 0.29 0.02 -0.01 0.28 -0.07 0.07 0.38 -0.10 9 6 0.12 -0.10 -0.12 0.02 -0.04 0.03 0.17 -0.05 -0.07 10 1 0.32 -0.10 -0.09 0.20 -0.07 -0.21 -0.10 -0.03 -0.03 11 1 0.32 -0.06 -0.12 -0.24 0.18 0.11 -0.06 -0.07 -0.06 12 1 -0.13 0.14 0.18 0.04 0.04 -0.09 0.30 -0.18 -0.22 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 1 0.12 0.04 -0.07 0.15 0.00 -0.17 -0.04 0.00 0.07 18 7 -0.23 -0.08 -0.09 0.00 -0.15 0.15 -0.11 0.13 0.14 16 17 18 A A A Frequencies -- 1032.7175 1075.1429 1122.2284 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0716 0.3300 37.8843 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 0.01 0.13 -0.27 -0.09 0.15 0.03 -0.04 -0.16 0.45 3 1 0.06 0.07 0.06 -0.03 0.20 -0.33 -0.10 -0.09 -0.21 4 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 -0.17 0.03 -0.26 5 6 0.03 0.04 0.03 -0.04 0.01 0.07 -0.01 0.00 0.01 6 1 -0.03 0.29 -0.06 0.07 -0.02 -0.15 0.00 0.01 0.00 7 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 0.01 -0.05 0.00 8 1 -0.08 -0.05 -0.08 0.01 0.37 -0.13 0.00 0.07 -0.01 9 6 0.00 -0.04 0.02 0.00 0.06 -0.05 -0.04 -0.07 -0.06 10 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 0.35 -0.08 -0.02 11 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 0.29 0.07 -0.04 12 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 -0.34 0.25 0.28 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 1 -0.28 0.00 0.29 -0.03 0.00 0.03 -0.16 -0.02 0.18 18 7 0.00 -0.05 0.03 0.00 -0.01 0.00 -0.02 0.01 0.04 19 20 21 A A A Frequencies -- 1132.5297 1183.9040 1219.1769 Red. masses -- 1.2687 3.3465 1.2609 Frc consts -- 0.9587 2.7636 1.1043 IR Inten -- 6.7724 90.6717 8.2023 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 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 3 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 4 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 5 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 6 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 7 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 8 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 9 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 10 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 11 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 12 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 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 1 0.26 -0.01 -0.23 0.04 0.12 -0.04 -0.30 0.03 0.29 18 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 22 23 24 A A A Frequencies -- 1275.8678 1289.2707 1329.5577 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9989 1.5423 19.4056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.06 0.09 0.04 0.02 -0.01 -0.05 0.04 2 1 0.18 -0.24 -0.09 -0.02 -0.08 0.35 -0.02 0.12 -0.11 3 1 -0.04 -0.23 0.33 -0.12 -0.11 -0.24 0.02 0.12 -0.05 4 1 0.16 0.07 -0.43 -0.24 0.01 -0.17 0.02 -0.04 0.09 5 6 -0.06 0.05 0.09 0.09 0.02 0.04 0.00 -0.04 0.06 6 1 0.13 -0.05 -0.22 -0.02 0.34 -0.03 0.04 0.10 -0.14 7 1 0.16 -0.36 -0.03 -0.22 -0.20 0.00 0.01 -0.15 0.02 8 1 -0.05 0.35 -0.12 -0.14 -0.20 -0.15 -0.05 0.10 -0.13 9 6 -0.05 0.04 0.03 0.08 0.04 0.05 0.00 -0.06 0.05 10 1 -0.03 0.03 0.01 -0.28 0.04 -0.09 0.09 -0.07 -0.22 11 1 0.02 -0.06 -0.01 -0.28 -0.11 0.02 -0.10 0.16 0.12 12 1 -0.01 -0.03 0.01 0.26 -0.15 -0.18 0.02 0.17 -0.16 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 1 -0.03 -0.03 0.00 0.01 -0.01 0.00 -0.33 0.07 0.34 18 7 0.12 -0.13 -0.12 -0.16 -0.07 -0.07 0.00 0.13 -0.13 25 26 27 A A A Frequencies -- 1397.1423 1432.9904 1444.7677 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2049 3.0386 6.6466 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 0.03 -0.05 -0.01 0.00 -0.09 0.09 0.14 0.09 -0.33 3 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 4 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.34 5 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 6 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 7 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 8 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 9 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 10 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 11 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 12 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.00 0.05 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 1 -0.40 0.15 0.43 0.10 0.00 -0.08 -0.03 0.00 0.01 18 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 -0.03 0.02 28 29 30 A A A Frequencies -- 1451.9225 1486.1098 1495.8817 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2225 0.1090 5.2985 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 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.02 3 1 -0.12 0.13 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 4 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 5 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 6 1 0.07 -0.20 0.06 0.13 0.08 -0.37 -0.02 0.01 0.05 7 1 -0.02 -0.18 -0.06 0.31 0.18 0.05 -0.21 0.13 0.06 8 1 -0.07 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 9 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 10 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.45 11 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 12 1 0.21 -0.22 -0.29 0.00 -0.28 0.21 0.20 -0.23 -0.31 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 1 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 18 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1501.2785 1503.6267 1513.5467 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4420 1.2052 25.6372 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 -0.19 -0.06 0.37 -0.02 0.04 0.01 0.19 -0.36 -0.01 3 1 0.24 0.31 0.20 -0.01 -0.32 0.18 -0.14 -0.13 -0.16 4 1 0.27 0.01 -0.01 -0.27 0.02 0.22 0.19 0.04 0.30 5 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 6 1 -0.08 0.06 0.11 -0.18 0.34 0.01 0.13 0.06 -0.36 7 1 -0.28 0.17 0.07 0.30 -0.02 -0.03 0.20 0.26 0.07 8 1 0.02 0.28 -0.21 0.26 0.09 0.34 -0.14 -0.13 -0.12 9 6 -0.03 0.03 0.03 -0.02 0.01 0.03 -0.01 0.01 0.00 10 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 0.17 0.00 0.01 11 1 0.07 -0.29 -0.07 0.28 -0.19 -0.05 0.00 -0.02 -0.01 12 1 0.05 -0.15 -0.01 0.04 0.14 -0.21 0.05 -0.14 0.00 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 0.31 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 1 -0.03 0.00 0.03 -0.05 0.00 0.03 -0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 34 35 36 A A A Frequencies -- 1521.4103 1530.2243 1540.4660 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9418 17.1884 51.1065 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 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 3 1 -0.11 -0.17 -0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 4 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 5 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 6 1 -0.17 0.06 0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 7 1 -0.06 -0.23 -0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 8 1 0.19 0.11 0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 9 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 0.39 0.00 0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 11 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 12 1 0.00 -0.41 0.34 -0.07 0.08 0.07 0.08 -0.09 -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 0.08 -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 1 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 18 7 0.00 0.03 -0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 3074.3322 3085.3335 3088.5893 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9902 1.8113 2.2423 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 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 3 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 4 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 7 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 8 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 9 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 10 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 11 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.05 0.15 12 1 0.08 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 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 0.11 0.00 -0.01 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6770 3146.6774 3181.9254 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2573 4.2648 0.0203 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 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -0.06 3 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.02 0.00 -0.01 4 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 6 1 -0.21 -0.08 -0.10 0.03 0.01 0.01 0.44 0.18 0.20 7 1 0.02 -0.07 0.30 0.00 0.00 0.02 0.02 -0.12 0.50 8 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.11 0.04 0.05 9 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 10 1 0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 0.33 -0.02 11 1 0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 0.14 -0.47 12 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 -0.07 -0.07 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 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4644 3186.2427 3189.6282 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6428 IR Inten -- 1.1426 0.4899 0.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 2 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 3 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 4 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 5 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 6 1 -0.33 -0.13 -0.15 0.12 0.05 0.05 0.15 0.06 0.07 7 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 8 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 9 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 10 1 0.03 0.64 -0.04 0.00 0.14 -0.02 0.01 0.32 -0.03 11 1 -0.03 0.12 -0.42 0.02 -0.13 0.42 0.00 -0.04 0.10 12 1 0.18 0.06 0.10 0.54 0.22 0.27 0.38 0.15 0.19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3198.9853 3206.1866 3824.7063 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1528 0.3598 105.1361 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 -0.06 -0.04 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 3 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 4 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 5 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 7 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 8 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.01 0.02 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.71 0.52 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39863 673.33608 674.99387 X 0.99972 -0.01433 0.01856 Y 0.02113 0.89392 -0.44773 Z -0.01018 0.44800 0.89398 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55284 2.68030 2.67371 Zero-point vibrational energy 443276.5 (Joules/Mol) 105.94562 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.12 367.91 385.43 413.20 (Kelvin) 492.15 511.15 565.22 623.85 645.64 793.93 1059.64 1206.51 1340.12 1413.40 1485.85 1546.89 1614.63 1629.46 1703.37 1754.12 1835.69 1854.97 1912.93 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.38 4423.27 4439.10 4443.79 4452.54 4527.36 4578.08 4581.73 4584.29 4589.16 4602.62 4612.98 5502.89 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.605 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264546D-63 -63.577499 -146.392602 Total V=0 0.120527D+15 14.081085 32.422896 Vib (Bot) 0.518011D-76 -76.285661 -175.654226 Vib (Bot) 1 0.155455D+01 0.191605 0.441187 Vib (Bot) 2 0.929157D+00 -0.031911 -0.073477 Vib (Bot) 3 0.761161D+00 -0.118524 -0.272911 Vib (Bot) 4 0.722193D+00 -0.141347 -0.325463 Vib (Bot) 5 0.666902D+00 -0.175938 -0.405112 Vib (Bot) 6 0.542136D+00 -0.265892 -0.612238 Vib (Bot) 7 0.517545D+00 -0.286052 -0.658659 Vib (Bot) 8 0.456067D+00 -0.340972 -0.785116 Vib (Bot) 9 0.400711D+00 -0.397168 -0.914514 Vib (Bot) 10 0.382539D+00 -0.417325 -0.960926 Vib (Bot) 11 0.283904D+00 -0.546828 -1.259117 Vib (V=0) 0.236006D+02 1.372923 3.161271 Vib (V=0) 1 0.213298D+01 0.328987 0.757521 Vib (V=0) 2 0.155515D+01 0.191771 0.441570 Vib (V=0) 3 0.141070D+01 0.149433 0.344083 Vib (V=0) 4 0.137839D+01 0.139371 0.320914 Vib (V=0) 5 0.133352D+01 0.125000 0.287823 Vib (V=0) 6 0.123750D+01 0.092546 0.213096 Vib (V=0) 7 0.121962D+01 0.086225 0.198539 Vib (V=0) 8 0.117675D+01 0.070686 0.162760 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052906 0.121821 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000227 0.000000436 -0.000001124 2 1 -0.000000583 0.000000500 0.000000350 3 1 -0.000000528 0.000000261 -0.000000280 4 1 -0.000000878 0.000000269 0.000000378 5 6 0.000000773 -0.000000445 -0.000000398 6 1 0.000000344 0.000000271 0.000000613 7 1 0.000000659 -0.000000439 0.000000112 8 1 0.000000183 -0.000000068 0.000000087 9 6 -0.000000268 0.000000092 0.000000396 10 1 -0.000000193 -0.000000062 0.000000109 11 1 0.000000308 0.000000107 0.000000528 12 1 -0.000000048 0.000000509 0.000000635 13 6 0.000000185 -0.000000616 -0.000001306 14 1 0.000000450 -0.000000486 -0.000000314 15 1 -0.000000167 0.000000121 -0.000000407 16 8 -0.000000942 -0.000000699 -0.000000511 17 1 0.000000346 -0.000000576 -0.000000492 18 7 0.000000584 0.000000826 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00121 0.00272 0.00289 0.00329 0.00580 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06269 0.06375 Eigenvalues --- 0.06512 0.06744 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16538 0.19481 0.19821 Eigenvalues --- 0.21602 0.25282 0.41595 0.42434 0.44414 Eigenvalues --- 0.50177 0.62234 0.67050 0.68259 0.77017 Eigenvalues --- 0.78040 0.82658 0.87219 0.90537 0.92426 Eigenvalues --- 0.93057 0.96057 1.12679 Angle between quadratic step and forces= 82.36 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000004 0.000001 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.87906 0.00000 0.00000 -0.00001 -0.00001 -0.87907 Y1 -0.71989 0.00000 0.00000 -0.00001 -0.00001 -0.71989 Z1 -2.75627 0.00000 0.00000 -0.00001 0.00000 -2.75627 X2 -2.55587 0.00000 0.00000 0.00000 0.00000 -2.55587 Y2 0.13318 0.00000 0.00000 0.00001 0.00001 0.13319 Z2 -3.59519 0.00000 0.00000 0.00000 0.00000 -3.59519 X3 0.82602 0.00000 0.00000 0.00000 0.00000 0.82602 Y3 -0.04494 0.00000 0.00000 -0.00004 -0.00003 -0.04497 Z3 -3.68902 0.00000 0.00000 -0.00001 -0.00001 -3.68903 X4 -0.99065 0.00000 0.00000 -0.00005 -0.00004 -0.99069 Y4 -2.77345 0.00000 0.00000 -0.00001 -0.00001 -2.77345 Z4 -2.88823 0.00000 0.00000 0.00001 0.00001 -2.88822 X5 -0.75796 0.00000 0.00000 0.00001 0.00001 -0.75795 Y5 2.85191 0.00000 0.00000 -0.00001 0.00000 2.85191 Z5 0.22414 0.00000 0.00000 -0.00002 -0.00002 0.22413 X6 -2.50140 0.00000 0.00000 0.00000 -0.00001 -2.50141 Y6 3.58565 0.00000 0.00000 0.00000 0.00000 3.58564 Z6 -0.59146 0.00000 0.00000 0.00003 0.00003 -0.59144 X7 -0.65220 0.00000 0.00000 0.00006 0.00006 -0.65214 Y7 3.36713 0.00000 0.00000 0.00000 0.00000 3.36713 Z7 2.21808 0.00000 0.00000 -0.00002 -0.00002 2.21807 X8 0.86238 0.00000 0.00000 -0.00001 -0.00001 0.86237 Y8 3.59678 0.00000 0.00000 -0.00001 -0.00001 3.59677 Z8 -0.80272 0.00000 0.00000 -0.00005 -0.00005 -0.80277 X9 -2.96862 0.00000 0.00000 0.00000 0.00000 -2.96862 Y9 -1.07784 0.00000 0.00000 0.00000 0.00000 -1.07783 Z9 1.40258 0.00000 0.00000 0.00001 0.00000 1.40259 X10 -2.90307 0.00000 0.00000 -0.00001 0.00000 -2.90308 Y10 -3.13351 0.00000 0.00000 0.00000 0.00000 -3.13351 Z10 1.26828 0.00000 0.00000 0.00001 0.00001 1.26829 X11 -2.87609 0.00000 0.00000 0.00001 0.00001 -2.87609 Y11 -0.49401 0.00000 0.00000 0.00001 0.00001 -0.49400 Z11 3.37730 0.00000 0.00000 0.00000 0.00000 3.37730 X12 -4.71060 0.00000 0.00000 0.00000 0.00000 -4.71060 Y12 -0.38161 0.00000 0.00000 0.00001 0.00001 -0.38161 Z12 0.55115 0.00000 0.00000 0.00001 0.00001 0.55116 X13 1.71033 0.00000 0.00000 0.00000 0.00000 1.71033 Y13 -1.06995 0.00000 0.00000 -0.00001 0.00000 -1.06995 Z13 1.15457 0.00000 0.00000 -0.00001 -0.00001 1.15456 X14 1.65071 0.00000 0.00000 -0.00002 -0.00002 1.65069 Y14 -0.59636 0.00000 0.00000 -0.00007 -0.00006 -0.59642 Z14 3.16638 0.00000 0.00000 0.00000 0.00000 3.16638 X15 1.56648 0.00000 0.00000 0.00002 0.00003 1.56651 Y15 -3.11360 0.00000 0.00000 0.00000 0.00000 -3.11360 Z15 0.89412 0.00000 0.00000 -0.00007 -0.00007 0.89405 X16 3.78825 0.00000 0.00000 0.00000 0.00000 3.78825 Y16 -0.16396 0.00000 0.00000 0.00005 0.00006 -0.16390 Z16 -0.11020 0.00000 0.00000 0.00003 0.00003 -0.11017 X17 4.64260 0.00000 0.00000 -0.00001 -0.00001 4.64259 Y17 1.13305 0.00000 0.00000 0.00002 0.00003 1.13308 Z17 0.85180 0.00000 0.00000 0.00008 0.00009 0.85189 X18 -0.75606 0.00000 0.00000 0.00000 0.00000 -0.75606 Y18 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 Z18 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-8.254879D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|PJ M11|18-Nov-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine scf=conver=9||NCH3OH+ freq1||1,1|C,-0.465181,-0.380947, -1.458554|H,-1.352509,0.070475,-1.902493|H,0.437113,-0.023781,-1.95214 5|H,-0.524229,-1.467645,-1.528384|C,-0.401095,1.509166,0.11861|H,-1.32 3685,1.897442,-0.312988|H,-0.34513,1.781808,1.17376|H,0.456353,1.90333 2,-0.424779|C,-1.570924,-0.570366,0.742216|H,-1.536241,-1.658183,0.671 146|H,-1.521963,-0.261418,1.787189|H,-2.492744,-0.20194,0.291658|C,0.9 05068,-0.566191,0.610974|H,0.873519,-0.315582,1.675576|H,0.828946,-1.6 47646,0.473146|O,2.004656,-0.086766,-0.058317|H,2.456759,0.599584,0.45 0753|N,-0.400092,0.009673,-0.002197||Version=EM64W-G09RevD.01|State=1- A|HF=-289.3947072|RMSD=9.602e-010|RMSF=5.449e-007|ZeroPoint=0.1688351| Thermal=0.1765247|Dipole=-0.5791016,0.3101077,0.5239194|DipoleDeriv=0. 0405453,-0.0078547,0.030585,0.0066944,0.0945553,0.1006873,0.0403411,0. 0963266,0.3822544,0.0138545,0.0501009,-0.036443,0.0612342,0.0683717,0. 0038643,0.0074647,-0.0212463,0.0642533,0.063969,-0.0323491,0.0386836,- 0.0490277,0.0828448,0.0045243,0.0022198,-0.0135432,0.0813347,0.108209, -0.0011995,-0.0067884,-0.0050653,-0.0192145,-0.0055046,0.000126,0.0504 649,0.0525452,0.0328746,0.0041491,0.0011973,-0.0158605,0.3917355,0.039 4737,-0.0070479,0.0468944,0.0733778,0.0130267,0.0264346,-0.0482596,-0. 0181637,0.0677578,-0.0159511,-0.049933,0.0050887,0.084461,0.1028001,-0 .0025523,-0.014886,0.000204,0.052946,0.031749,-0.0091768,-0.0252531,-0 .03288,0.0383746,-0.0484099,0.050923,0.0008039,0.0701902,-0.0186099,0. 050404,0.0004032,0.0748676,0.2602445,0.1013964,-0.1289922,0.1197306,0. 1232755,-0.0649353,-0.1515993,-0.0689943,0.1609922,0.0726319,0.047068, 0.0287521,-0.0011119,-0.0079796,-0.0039549,0.0312246,-0.0330934,0.0861 57,0.0651271,-0.0384276,-0.04249,-0.0305081,0.0748895,-0.050583,0.0060 049,-0.0231179,-0.0018888,0.0369568,0.0056283,-0.0057305,0.0374236,0.0 711705,0.045627,-0.0446383,0.0466731,0.0531038,1.2712356,0.0097274,0.0 457933,-0.0272317,0.4247638,-0.1170862,0.0094842,-0.1304224,0.4111576, -0.0078439,-0.0066219,0.033214,0.0117366,0.0518534,-0.0565903,0.023908 3,-0.0059987,-0.0487099,0.0006534,-0.0458266,-0.0031753,-0.0281111,-0. 0326635,0.0046123,-0.024615,-0.0316765,0.0614769,-0.9737729,-0.0830744 ,0.0309099,-0.1683931,-0.4033046,0.1263164,0.1767191,0.1433085,-0.3525 838,0.4132443,0.0219423,0.0373099,0.0110884,0.2748325,-0.0416719,0.028 4436,-0.051254,0.2470784,-0.5521307,-0.0001309,-0.010603,0.0945574,-0. 3860241,0.0180327,-0.08933,0.0154406,-0.3969975|Polar=53.741495,1.4692 753,50.3459718,0.2623949,0.3525387,49.9819729|PG=C01 [X(C4H12N1O1)]|NI mag=0||0.64157917,-0.00191186,0.62287323,-0.00812677,-0.05581195,0.431 89252,-0.23973470,0.09719212,-0.09229847,0.25069509,0.10029666,-0.1016 6597,0.04921128,-0.10528555,0.10275457,-0.08282184,0.04277615,-0.08905 686,0.09761007,-0.04682120,0.10429155,-0.25004583,-0.07974703,0.109126 46,-0.01691171,-0.00950927,0.01115921,0.26151063,-0.08136331,-0.084816 17,0.04450012,0.01203885,0.00528742,-0.00779784,0.08597595,0.08470721, 0.09682676,0.03866833,-0.10191849,-0.01096209,-0.00565322,0.00841708,- 0.11286704,-0.04242882,0.11813583,-0.05158258,-0.01518943,-0.00101738, 0.00355503,0.02611734,0.00264251,0.00145256,-0.02636492,-0.00262263,0. 04798754,-0.01505082,-0.32885259,-0.01439221,-0.00219080,-0.00968297,- 0.00024164,0.00120850,-0.00718474,-0.00013324,0.01650629,0.34962721,-0 .00035743,-0.00192997,-0.05031241,0.00266499,0.01279682,0.00200280,-0. 00160645,0.01454236,0.00239426,0.00135660,0.01606219,0.05951105,0.0011 6285,-0.00189843,-0.00037562,0.00002742,-0.00109317,-0.00072733,-0.000 03112,0.00114068,0.00057401,-0.00017208,-0.00005500,-0.00044478,0.6358 0944,-0.00081773,-0.01599882,-0.01312908,0.00038029,0.00101539,0.00217 628,0.00006669,0.00104433,0.00195334,0.00018957,0.00111269,0.00032610, -0.00053597,0.42637114,-0.00073178,-0.03814074,-0.00642806,0.00045635, -0.00093784,0.00083617,-0.00027288,-0.00066814,0.00073974,-0.00006952, -0.00146822,-0.00658634,-0.00209852,-0.01782612,0.63594295,-0.00005845 ,-0.00049749,-0.00016169,0.00051223,0.00014373,0.00032239,-0.00019481, 0.00008729,-0.00009989,0.00023880,-0.00011735,0.00025132,-0.25596093,0 .08418362,-0.09663690,0.26820845,0.00094981,0.00095409,0.00216040,-0.0 0035115,-0.00016142,-0.00084043,-0.00005127,-0.00003145,-0.00020868,-0 .00028819,0.00018347,0.00002638,0.07364693,-0.07845097,0.03429488,-0.0 8744087,0.09360215,0.00107857,-0.00085662,0.00077136,-0.00014166,-0.00 063938,-0.00001244,0.00012334,-0.00003251,-0.00002307,0.00001010,0.000 12798,-0.00007384,-0.09794572,0.03960558,-0.09571938,0.10391556,-0.039 96014,0.09633516,-0.00013061,0.00000668,-0.00008471,0.00022867,-0.0000 1151,0.00030720,0.00015965,-0.00008100,-0.00025479,0.00065564,-0.00004 801,0.00001923,-0.05206814,-0.00362912,-0.01345153,0.00088498,-0.00766 144,-0.02621281,0.04843676,0.00003935,-0.00651449,0.00187843,-0.000254 59,0.00000417,0.00008492,0.00012794,-0.00005952,0.00003801,-0.00006254 ,-0.00013518,-0.00220753,-0.00306293,-0.06356282,-0.05256574,-0.001016 69,0.00417199,0.01116675,0.00350701,0.07537483,-0.00005453,-0.00018512 ,0.00112413,0.00019086,0.00015927,0.00015832,-0.00012726,0.00018461,0. 00010432,0.00002218,-0.00003072,0.00023746,-0.01412861,-0.06415323,-0. 31388023,0.00122969,-0.00224272,-0.00946004,0.01509250,0.06826130,0.33 169772,0.00006600,0.00031737,0.00019240,-0.00028347,-0.00014255,0.0000 5876,0.00051892,-0.00014660,-0.00009793,0.00014496,0.00010623,-0.00019 856,-0.22857013,-0.08133288,0.11291516,-0.01775933,-0.00960586,0.01443 855,0.00409944,0.00278913,-0.00302944,0.24093853,-0.00076381,0.0010990 7,0.00202047,0.00006602,-0.00005074,-0.00022257,0.00013775,-0.00036482 ,-0.00093063,0.00026017,0.00013407,0.00002424,-0.07106915,-0.08101427, 0.04404628,0.00853022,0.00575922,-0.00704166,0.00740855,0.00430863,-0. 00302036,0.08485101,0.09493722,-0.00093883,-0.00070502,0.00089312,-0.0 0014106,0.00000493,0.00000695,0.00012250,-0.00063585,0.00006836,-0.000 02957,0.00013815,-0.00008476,0.11402407,0.05110187,-0.12433461,-0.0112 5279,-0.00630866,0.00778949,0.02416934,0.01137507,-0.01162198,-0.12143 151,-0.05201118,0.12624316,0.00070976,0.00193860,0.00810096,0.00095262 ,0.00004829,-0.00227913,-0.00009180,-0.00032190,-0.00245104,0.00018260 ,-0.00035499,-0.00112805,-0.00058698,-0.00852186,0.00022756,0.00103307 ,0.00222991,-0.00044073,0.00012116,0.00120601,0.00017530,0.00008157,0. 00239873,-0.00014018,0.50877241,0.00701131,0.00498278,-0.00079125,-0.0 0020274,-0.00028656,0.00004651,0.00012991,-0.00067517,-0.00277354,0.00 101013,0.00033013,-0.00187358,-0.03106872,-0.02162432,0.01843912,-0.00 087360,0.00128349,0.00018814,-0.00035459,0.00122372,0.00092057,0.00020 857,-0.00615080,-0.00080463,-0.06229936,0.60316903,0.03035042,0.011475 01,-0.02617851,0.00080660,0.00041414,0.00126458,-0.00097015,-0.0015361 0,-0.00540812,0.00037727,0.00120640,0.00146609,-0.00077970,0.00490199, 0.00186911,0.00027142,-0.00022568,-0.00015797,-0.00113010,-0.00200261, 0.00046308,-0.00046881,-0.00176806,-0.00011380,0.07922427,0.04129191,0 .58292100,0.00043520,-0.00053504,-0.00150483,-0.00002737,0.00022485,0. 00015354,-0.00005913,0.00003841,-0.00016108,0.00025951,0.00019844,0.00 037993,-0.00439448,-0.00011778,0.00265432,0.00011561,-0.00019248,0.000 28313,-0.00013629,0.00014119,-0.00005029,0.00030954,-0.00170830,-0.000 01806,-0.05125462,0.02116533,0.00170063,0.05573354,0.00073034,0.000205 58,-0.00116419,-0.00004625,-0.00008271,0.00006443,-0.00007602,0.000351 67,0.00004736,-0.00007383,0.00063604,0.00044380,-0.00220477,0.00064492 ,0.00162554,0.00004772,0.00021094,-0.00012118,0.00012637,0.00016723,0. 00000078,0.00024507,-0.00052512,-0.00013711,0.01165937,-0.32647129,-0. 01987569,-0.01106151,0.34940717,-0.00014196,0.00188304,0.00123893,-0.0 0000513,0.00004233,-0.00016112,-0.00003972,-0.00023488,0.00003541,0.00 055350,-0.00021646,-0.00057184,0.00263678,0.00019649,-0.00194868,0.000 06913,-0.00021132,-0.00006337,0.00018790,0.00021760,0.00030170,0.00012 737,0.00107478,0.00069060,0.00122997,-0.02645329,-0.05290419,-0.005873 69,0.02083934,0.05227549,-0.00436924,-0.00227538,0.00069572,0.00008693 ,-0.00026655,0.00027776,0.00045286,0.00026449,0.00164813,-0.00017749,0 .00005290,-0.00015202,0.00061326,0.00157474,0.00039950,-0.00005253,-0. 00020957,-0.00023465,0.00014802,-0.00045355,-0.00014160,-0.00006043,0. 00017519,-0.00008405,-0.05191378,-0.00739284,-0.02376123,0.00013673,0. 00124518,0.00141583,0.05610811,-0.00225864,-0.00138688,0.00063492,-0.0 0006427,-0.00004889,-0.00016087,-0.00005162,0.00078791,0.00080196,-0.0 0013450,0.00035931,0.00018019,0.00003916,0.00125056,0.00163121,0.00004 864,-0.00012512,0.00008529,-0.00055915,-0.00031440,0.00000690,0.000093 38,0.00001551,-0.00014146,-0.00490763,-0.07609167,-0.08278845,-0.00209 391,-0.00527617,-0.03045874,0.00928755,0.07539172,0.00306741,0.0018851 8,0.00017741,-0.00005792,-0.00005468,0.00023607,-0.00034373,-0.0003428 0,-0.00072858,-0.00010924,0.00001018,0.00016634,-0.00083557,-0.0014145 5,0.00019927,0.00003009,0.00010249,-0.00017516,0.00027409,0.00069347,0 .00054066,0.00005114,0.00010335,0.00036696,-0.01469445,-0.07627673,-0. 30233144,-0.00088657,0.00029833,0.00141658,0.01327977,0.08245657,0.325 26951,0.00062177,0.00032938,-0.00195833,0.00030749,-0.00015345,0.00084 300,0.00024927,-0.00019154,0.00004639,-0.00008192,0.00006469,0.0001849 1,0.00048139,0.00178845,-0.00065341,0.00030649,-0.00084376,0.00026031, -0.00007174,-0.00016384,0.00000942,0.00029617,-0.00003207,0.00018454,- 0.24228489,0.07969588,-0.09744457,0.00194350,-0.00005111,-0.00000434,0 .00162646,0.00015545,-0.00010474,0.26618242,0.00014268,0.00004916,-0.0 0059271,0.00015541,0.00035675,-0.00003000,-0.00011098,-0.00011674,-0.0 0018900,0.00026183,-0.00017387,0.00018041,-0.00132959,0.00146611,-0.00 059868,-0.00016513,-0.00028575,0.00042413,-0.00004175,-0.00010608,-0.0 0006808,0.00018710,0.00000757,-0.00002286,0.08687409,-0.08469960,0.043 05066,0.02689151,-0.00768364,0.01382216,-0.00930454,0.00357989,-0.0043 3140,-0.08493186,0.08578613,0.00132575,-0.00037507,0.00175500,0.000122 15,0.00036173,-0.00033993,-0.00012092,-0.00002018,0.00004836,-0.000003 95,-0.00009874,-0.00011148,0.00002503,-0.00094716,0.00016184,-0.000124 89,0.00006103,0.00031954,-0.00020186,0.00018122,-0.00013407,0.00007703 ,-0.00019693,-0.00004122,-0.10660979,0.04322944,-0.10249358,0.00339170 ,-0.00189047,0.00134593,-0.02539533,0.01156737,-0.00955614,0.10368314, -0.04754153,0.10549232,-0.00104985,-0.00293194,-0.02025229,-0.00004286 ,0.00021460,0.00388191,0.00101058,-0.00068073,0.00387307,0.00028638,0. 00061148,0.00136083,0.00155791,0.01953253,0.00010333,-0.00042482,-0.00 453897,0.00071266,0.00051699,-0.00153917,-0.00057586,0.00045711,-0.003 88466,0.00177305,-0.03361765,0.00040126,0.00080262,0.00067449,0.001489 39,-0.00075211,0.00102487,0.00043301,-0.00161564,0.00079914,-0.0001160 4,0.00012234,0.39354320,-0.00544462,0.00521537,0.00053084,-0.00053152, -0.00100382,-0.00260808,0.00062629,0.00019846,0.00098161,-0.00185053,- 0.00012664,-0.00187825,0.03322140,-0.01968812,0.01411108,-0.00161639,- 0.00648247,-0.00055540,0.00057102,0.00124144,0.00053785,0.00020968,-0. 00001055,0.00097899,-0.00869067,0.00756116,-0.00720576,-0.00273196,-0. 00046740,-0.00005741,-0.00006022,-0.00005426,-0.00005573,-0.00335687,- 0.00218133,0.00180780,0.09347436,0.63723116,-0.03239033,0.01165329,-0. 02070151,0.00133527,-0.00180105,-0.00592370,-0.00012255,0.00087830,-0. 00039316,-0.00025614,0.00084322,0.00117930,0.00076870,0.00293247,0.002 65653,0.00068929,-0.00155933,-0.00030206,0.00140450,-0.00194989,0.0002 0700,-0.00052796,0.00097831,-0.00057145,0.01193232,-0.00731333,0.00945 324,0.00043158,-0.00016113,0.00019650,0.00251088,-0.00041651,-0.000382 76,0.00367976,0.00144699,-0.00283142,-0.06714830,0.06908645,0.62581999 ,-0.00514563,0.00298875,-0.00054655,0.00024564,-0.00047469,-0.00177332 ,-0.00022557,0.00004911,-0.00008294,0.00001491,0.00000940,0.00016309,0 .00059593,-0.00194876,-0.00018365,0.00002430,-0.00001491,0.00011129,0. 00006527,0.00045603,0.00027141,-0.00008569,0.00031964,-0.00000848,0.00 143172,0.00022313,-0.00231952,-0.00012658,-0.00009496,0.00006574,-0.00 087385,0.00022726,0.00041108,0.00008364,0.00004561,0.00027690,-0.05150 573,-0.00060010,0.00320857,0.06588219,0.00173079,-0.00119706,-0.000019 09,-0.00006383,0.00067559,0.00074242,-0.00011614,-0.00008376,0.0000429 6,0.00022404,0.00034848,0.00024978,-0.00012032,0.00148824,0.00145076,- 0.00006685,0.00003769,-0.00018595,0.00030647,-0.00032268,-0.00014533,- 0.00005310,-0.00014780,0.00001745,-0.00068979,-0.00002546,0.00010311,0 .00014111,-0.00005941,-0.00028790,-0.00014964,0.00039394,-0.00011640,- 0.00007448,-0.00013737,0.00006912,-0.00457733,-0.07825959,-0.07395990, 0.00114051,0.07075135,-0.00194036,0.00154795,0.00078929,0.00004772,-0. 00013906,-0.00051149,0.00021174,-0.00007754,0.00018011,0.00004532,-0.0 0000682,0.00010840,0.00082209,-0.00117669,-0.00004348,0.00001659,0.000 14352,0.00034721,-0.00025274,0.00068555,0.00050150,0.00003635,0.000004 90,-0.00008321,0.00106977,-0.00011519,-0.00007167,-0.00015223,-0.00002 046,-0.00003302,-0.00028479,0.00000755,0.00074886,-0.00013180,0.000072 21,0.00040932,0.00382993,-0.06395395,-0.29848066,-0.00725495,0.0664981 1,0.32328205,0.00069493,0.00075238,0.00177612,0.00002418,-0.00013362,0 .00007183,-0.00003524,-0.00010269,-0.00028694,-0.00006628,-0.00031109, -0.00051378,-0.00521448,0.00027219,-0.00257767,0.00036639,0.00183862,0 .00010918,-0.00002561,-0.00017412,0.00004008,-0.00010151,0.00005917,-0 .00011125,0.00144368,0.00221576,-0.00071593,-0.00096765,-0.00039666,0. 00001186,-0.00014745,-0.00006107,0.00008612,0.00008787,-0.00033549,-0. 00000925,-0.04423981,-0.01365627,-0.00392799,0.00280679,-0.00071616,-0 .00039197,0.06944107,-0.00100595,0.00015589,-0.00122521,-0.00001275,0. 00036227,0.00008146,-0.00003259,-0.00013611,0.00007268,0.00027374,0.00 063599,0.00054462,0.00201910,0.00098745,0.00113461,-0.00005988,-0.0004 9145,0.00003557,-0.00007094,0.00011842,0.00000782,-0.00013683,0.000097 74,-0.00009415,-0.00105656,-0.00016981,0.00001068,0.00041602,0.0007453 1,-0.00009957,0.00012003,-0.00002254,-0.00000756,0.00020965,0.00042252 ,-0.00002657,-0.01401506,-0.31319740,-0.04113071,0.00010807,-0.0030584 7,-0.00062834,0.01950445,0.33743834,0.00007244,0.00188968,0.00136725,0 .00007233,-0.00022766,0.00000616,0.00002309,0.00003166,-0.00017907,-0. 00053027,-0.00017772,-0.00035472,-0.00231044,-0.00038197,-0.00121931,0 .00013911,0.00099235,0.00049560,-0.00013614,0.00031657,0.00029237,0.00 012558,0.00004848,-0.00003749,0.00077446,-0.00000030,-0.00031588,0.000 28442,-0.00012569,0.00042601,-0.00014365,-0.00020474,0.00003635,-0.000 00585,0.00000127,-0.00006149,0.00072332,-0.05215342,-0.06609915,-0.000 71079,-0.02900157,-0.00070581,0.00120582,0.03867789,0.06075932,-0.0004 0684,0.00098573,0.00324274,0.00015661,-0.00010550,-0.00014187,-0.00203 420,-0.00019329,-0.00104620,-0.00022541,-0.00026146,0.00010609,0.00014 145,-0.00413603,-0.00047647,0.00031470,0.00016455,0.00003692,-0.000273 41,0.00010263,0.00039298,-0.00168356,0.00108774,0.00003645,-0.00404746 ,0.00538487,-0.00671594,0.00049764,0.00005082,0.00001022,0.00026845,0. 00002899,-0.00005157,-0.00172164,-0.00151291,0.00179285,-0.19741841,-0 .07139047,0.10941981,-0.00959550,-0.00463415,0.00895894,-0.01703763,-0 .01248124,0.00675105,0.41160418,-0.00135517,0.00130005,0.00187772,0.00 011319,-0.00001583,-0.00030094,-0.00022450,-0.00079426,-0.00066221,0.0 0057489,0.00009589,0.00005963,-0.00081490,-0.00456101,0.00072199,0.001 23493,0.00208105,-0.00049170,-0.00010421,0.00030400,0.00013032,0.00121 813,0.00172375,-0.00175693,0.00093560,0.00078797,-0.00028080,0.0006768 1,0.00053076,0.00003566,0.00010551,-0.00025739,0.00026467,-0.00003970, 0.00054738,0.00023393,-0.07717294,-0.11854492,0.04050048,-0.00019286,0 .00660341,0.00080830,-0.03527616,-0.00786202,0.01917137,0.27436403,0.3 6320402,0.00023613,-0.00097315,-0.00325093,-0.00083159,0.00007191,0.00 153760,-0.00182440,-0.00031302,0.00079835,-0.00020402,-0.00016592,0.00 021263,0.00090959,0.00314472,-0.00044795,-0.00052717,-0.00063313,0.000 30873,-0.00040132,0.00003029,0.00006948,-0.00015006,-0.00131299,0.0003 8075,-0.00187865,-0.00012786,-0.00018381,-0.00020102,0.00018466,-0.000 25513,-0.00053619,0.00031407,0.00046704,-0.00029979,0.00026486,0.00057 893,0.05534599,0.00951920,-0.15257185,0.03698899,0.01652780,-0.0132567 5,0.00020299,0.00117695,0.00734537,-0.00578934,0.16381205,0.32222854,0 .00005760,-0.00008735,0.00007276,0.00004492,-0.00000230,-0.00000907,-0 .00014792,-0.00006585,-0.00026410,-0.00002586,0.00002612,-0.00002997,- 0.00014306,-0.00114383,0.00052346,0.00042223,0.00046142,-0.00006616,-0 .00030163,0.00025005,0.00028257,-0.00050362,0.00108605,-0.00104786,-0. 00077634,0.00040786,-0.00014486,0.00004274,0.00009162,-0.00006673,-0.0 0008395,-0.00003088,0.00013643,-0.00016893,0.00002006,0.00024322,-0.01 891992,-0.02486812,-0.01904929,0.00216830,0.00136512,-0.00018842,-0.00 034358,0.00116648,0.00169033,-0.12385286,-0.15544672,-0.08715883,0.146 16808,0.00048771,-0.00056959,-0.00024734,0.00007791,0.00010562,0.00010 893,-0.00012041,0.00027688,-0.00023302,-0.00001885,-0.00003165,0.00000 966,0.00045945,0.00148109,-0.00022872,-0.00024700,-0.00037494,-0.00001 161,0.00022642,-0.00003924,-0.00025972,0.00087505,-0.00023658,0.000721 75,0.00044885,-0.00098060,0.00048389,-0.00005300,0.00002926,0.00002700 ,-0.00007769,0.00011416,-0.00002197,0.00031089,0.00020391,-0.00015903, -0.00649711,-0.01423149,-0.00784906,0.00275522,0.00171547,-0.00038629, -0.00464287,-0.00059065,0.00229682,-0.17884647,-0.25475528,-0.18235229 ,0.17909910,0.26750540,-0.00044242,0.00039818,-0.00072795,-0.00015426, -0.00010357,0.00012149,-0.00011794,-0.00049996,0.00037761,0.00008865,0 .00005132,-0.00005511,-0.00044345,-0.00058968,0.00103359,0.00019950,0. 00007021,-0.00028685,0.00028209,0.00001580,-0.00016375,-0.00043470,0.0 0038876,-0.00023703,0.00014593,0.00004624,0.00046434,-0.00004151,-0.00 005513,-0.00003663,0.00003692,-0.00004236,-0.00000419,0.00009573,-0.00 005458,-0.00006344,0.02086090,0.02506815,0.00681182,0.00096167,0.00172 287,0.00123520,0.00470091,0.00256126,-0.00132608,-0.13092295,-0.216362 28,-0.17738164,0.10438588,0.18748457,0.17174428,-0.09280355,0.00056294 ,0.00311949,0.00016327,-0.00986729,-0.02957562,0.00442285,0.00991704,0 .02822832,-0.00244631,-0.00039452,-0.00205594,-0.09324825,-0.00580411, -0.00012735,0.00202361,0.03190723,0.00396213,-0.00230915,-0.00189190,0 .00040061,0.00213550,-0.02892225,-0.00510631,-0.13015508,-0.01566218,0 .02091759,-0.00318238,-0.00168078,0.00057539,-0.00278694,-0.00015177,0 .00136329,-0.02865649,-0.01673001,0.02140588,-0.05265161,0.00669499,-0 .01195813,-0.00576012,0.00635374,-0.00444118,-0.00668566,0.00505426,-0 .00802478,-0.05468612,-0.00859592,0.00611870,-0.00363618,0.00576280,0. 00079905,0.47026261,-0.00141673,-0.09583366,-0.01544118,-0.00102036,0. 00243714,0.01294248,0.00176680,0.00160886,0.01060611,-0.00143521,-0.00 727564,-0.03755684,0.00272624,-0.15196158,-0.00502125,-0.00217490,-0.0 2188052,-0.00173730,0.00040918,-0.01586002,-0.00010412,0.00031710,-0.0 1958209,-0.00172036,-0.02089670,-0.10216300,0.01274537,-0.03139967,-0. 01236312,0.01988118,0.00736438,0.00168433,-0.00319241,0.00728429,0.002 96498,-0.00625593,-0.00020270,-0.09719959,0.00782140,-0.00499645,0.001 27744,-0.00326376,0.03116362,-0.01543549,0.01884697,-0.00860782,0.0096 1243,-0.00916815,-0.00232882,0.00037822,-0.00009979,0.02344774,0.51959 131,-0.00501124,-0.01319917,-0.14143430,0.00128585,-0.00668473,-0.0228 7323,-0.00235327,-0.00554942,-0.02264895,-0.00025341,-0.00150774,-0.00 912783,0.00032945,-0.00672035,-0.09283116,0.00166925,0.01433884,-0.000 09292,0.00038915,-0.03621921,-0.00043768,-0.00168338,0.01781479,0.0006 8617,0.02674149,0.01236778,-0.10774248,-0.00038997,0.00004681,-0.00195 318,0.03046901,0.01652710,-0.01644678,-0.00838436,-0.00583384,0.005521 52,-0.00304575,0.00584602,-0.09806667,-0.02957855,0.01629176,-0.014415 84,0.00032988,-0.00109142,-0.00042945,0.01439630,-0.00776125,0.0134206 3,0.00069064,0.00061644,-0.00150566,-0.02560111,0.00071758,0.51037781| |0.00000023,-0.00000044,0.00000112,0.00000058,-0.00000050,-0.00000035, 0.00000053,-0.00000026,0.00000028,0.00000088,-0.00000027,-0.00000038,- 0.00000077,0.00000045,0.00000040,-0.00000034,-0.00000027,-0.00000061,- 0.00000066,0.00000044,-0.00000011,-0.00000018,0.00000007,-0.00000009,0 .00000027,-0.00000009,-0.00000040,0.00000019,0.00000006,-0.00000011,-0 .00000031,-0.00000011,-0.00000053,0.00000005,-0.00000051,-0.00000064,- 0.00000019,0.00000062,0.00000131,-0.00000045,0.00000049,0.00000031,0.0 0000017,-0.00000012,0.00000041,0.00000094,0.00000070,0.00000051,-0.000 00035,0.00000058,0.00000049,-0.00000058,-0.00000083,-0.00000162|||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 13:37:36 2014.