Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )3(CH2OH)\acc_N_cation_OH_FREQ_2.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- Opt_OH_FERQ ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.40006 0.00972 0.00218 C 0.90503 -0.56416 -0.6129 H 0.87355 -0.30968 -1.67661 H 0.8289 -1.64611 -0.47893 C -1.57088 -0.56742 -0.74444 H -1.52185 -0.25455 -1.78825 H -1.53631 -1.65551 -0.67745 H -2.4927 -0.2006 -0.29254 C -0.46542 -0.38634 1.45717 H 0.43696 -0.03119 1.95208 H -0.52468 -1.47329 1.52287 H -1.35276 0.06359 1.90261 C -0.4008 1.50955 -0.11306 H 0.45633 1.90168 0.43233 H -0.34417 1.78615 -1.16715 H -1.3236 1.89645 0.31939 O 2.00458 -0.08701 0.05803 H 2.45651 0.6013 -0.44855 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 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873548 -0.309683 -1.676605 4 1 0 0.828900 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744436 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677451 8 1 0 -2.492699 -0.200604 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473291 1.522871 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456507 0.601298 -0.448552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552709 0.000000 3 H 2.131297 1.094176 0.000000 4 H 2.117444 1.092868 1.795122 0.000000 5 C 1.503772 2.479394 2.628796 2.644426 0.000000 6 H 2.129297 2.714229 2.398633 3.029324 1.090798 7 H 2.127426 2.674943 2.935466 2.373542 1.090702 8 H 2.123731 3.432103 3.641311 3.627292 1.090193 9 C 1.509344 2.488960 3.408704 2.647786 2.470205 10 H 2.122345 2.661247 3.665445 2.944719 3.404425 11 H 2.127751 2.726187 3.680446 2.422653 2.656276 12 H 2.126535 3.437940 4.231613 3.654370 2.729946 13 C 1.504253 2.501055 2.716292 3.406493 2.466070 14 H 2.120841 2.715549 3.084123 3.681852 3.404524 15 H 2.127488 2.718760 2.476876 3.691908 2.687526 16 H 2.124452 3.448261 3.698440 4.221405 2.695089 17 O 2.407235 1.373625 2.082733 2.025181 3.695760 18 H 2.951798 1.947408 2.200854 2.775044 4.203957 6 7 8 9 10 6 H 0.000000 7 H 1.787956 0.000000 8 H 1.783985 1.783144 0.000000 9 C 3.415582 2.704485 2.684376 0.000000 10 H 4.228104 3.666963 3.694577 1.088732 0.000000 11 H 3.666498 2.428580 2.964548 1.090551 1.785676 12 H 3.708405 3.105757 2.487562 1.090055 1.792904 13 C 2.678631 3.409621 2.707928 2.462553 2.709330 14 H 3.673349 4.225617 3.693480 2.671131 2.458858 15 H 2.436630 3.675060 3.054230 3.409030 3.693569 16 H 3.017987 3.695315 2.477676 2.691117 3.079119 17 O 3.984037 3.941958 4.512354 2.854486 2.459262 18 H 4.284227 4.592183 5.016176 3.625581 3.200254 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 3.404252 2.657054 0.000000 14 H 3.679961 2.968685 1.088982 0.000000 15 H 4.229986 3.661681 1.091252 1.792339 0.000000 16 H 3.666300 2.422147 1.090073 1.783511 1.783606 17 O 3.234924 3.833651 2.892077 2.547955 3.244446 18 H 4.132544 4.508612 3.016898 2.543163 3.124750 16 17 18 16 H 0.000000 17 O 3.883191 0.000000 18 H 4.068948 0.966758 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873548 -0.309683 -1.676605 4 1 0 0.828900 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744436 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677451 8 1 0 -2.492699 -0.200605 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473291 1.522871 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456507 0.601298 -0.448552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528464 2.6804135 2.6738726 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 284.9082376294 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707175 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+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. 17 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 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 290 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 -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92492 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69723 Alpha occ. eigenvalues -- -0.66945 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57758 -0.57478 -0.57244 -0.52928 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09724 -0.06801 -0.06442 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02504 -0.01879 -0.01196 Alpha virt. eigenvalues -- 0.00021 0.00604 0.01061 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29049 0.29678 0.30075 Alpha virt. eigenvalues -- 0.31338 0.33230 0.37271 0.42197 0.43039 Alpha virt. eigenvalues -- 0.46485 0.53796 0.54786 0.56261 0.58445 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64448 0.66462 0.66779 Alpha virt. eigenvalues -- 0.68398 0.69451 0.70824 0.72210 0.73160 Alpha virt. eigenvalues -- 0.74010 0.74216 0.75662 0.77512 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99079 1.03817 1.06078 Alpha virt. eigenvalues -- 1.19268 1.26016 1.26817 1.27810 1.30650 Alpha virt. eigenvalues -- 1.31474 1.42937 1.43201 1.55180 1.60225 Alpha virt. eigenvalues -- 1.60796 1.62966 1.63724 1.64976 1.65621 Alpha virt. eigenvalues -- 1.68966 1.69924 1.72329 1.82400 1.82522 Alpha virt. eigenvalues -- 1.83681 1.85774 1.86328 1.87874 1.89289 Alpha virt. eigenvalues -- 1.90826 1.91286 1.91723 1.93148 1.93500 Alpha virt. eigenvalues -- 2.05326 2.11110 2.11932 2.14373 2.20430 Alpha virt. eigenvalues -- 2.22423 2.23115 2.27105 2.39920 2.40656 Alpha virt. eigenvalues -- 2.41751 2.44843 2.45106 2.46126 2.47683 Alpha virt. eigenvalues -- 2.48935 2.50535 2.53004 2.63699 2.66905 Alpha virt. eigenvalues -- 2.68466 2.70196 2.73455 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97619 3.03962 3.04950 Alpha virt. eigenvalues -- 3.06832 3.21016 3.22185 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25582 3.28284 3.31120 3.33346 3.79756 Alpha virt. eigenvalues -- 3.98784 4.31201 4.33470 4.34010 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962922 0.165862 -0.039525 -0.048958 0.232369 -0.029727 2 C 0.165862 4.733982 0.386358 0.402649 -0.035592 -0.003346 3 H -0.039525 0.386358 0.556316 -0.033442 0.000326 0.003942 4 H -0.048958 0.402649 -0.033442 0.530500 -0.000506 -0.000398 5 C 0.232369 -0.035592 0.000326 -0.000506 4.920474 0.389137 6 H -0.029727 -0.003346 0.003942 -0.000398 0.389137 0.506253 7 H -0.029921 -0.002555 -0.000734 0.004627 0.389734 -0.023640 8 H -0.027543 0.002799 -0.000068 -0.000247 0.391295 -0.023206 9 C 0.234225 -0.039797 0.004341 -0.004799 -0.043569 0.003940 10 H -0.028627 -0.005795 0.000337 -0.000241 0.003707 -0.000182 11 H -0.030271 -0.002218 -0.000023 0.003716 -0.002714 0.000042 12 H -0.029290 0.003542 -0.000158 -0.000042 -0.003290 -0.000009 13 C 0.225051 -0.033160 -0.005392 0.004593 -0.042119 -0.003087 14 H -0.032496 -0.003741 0.000187 0.000224 0.004100 0.000036 15 H -0.030483 -0.002091 0.003614 -0.000034 -0.003162 0.003266 16 H -0.028513 0.003680 -0.000040 -0.000144 -0.002643 -0.000388 17 O -0.062594 0.274764 -0.025118 -0.037680 0.002113 0.000026 18 H 0.000481 -0.025487 -0.011230 0.005452 -0.000083 -0.000013 7 8 9 10 11 12 1 N -0.029921 -0.027543 0.234225 -0.028627 -0.030271 -0.029290 2 C -0.002555 0.002799 -0.039797 -0.005795 -0.002218 0.003542 3 H -0.000734 -0.000068 0.004341 0.000337 -0.000023 -0.000158 4 H 0.004627 -0.000247 -0.004799 -0.000241 0.003716 -0.000042 5 C 0.389734 0.391295 -0.043569 0.003707 -0.002714 -0.003290 6 H -0.023640 -0.023206 0.003940 -0.000182 0.000042 -0.000009 7 H 0.501428 -0.023140 -0.003424 0.000017 0.003255 -0.000320 8 H -0.023140 0.496944 -0.002436 0.000007 -0.000520 0.003098 9 C -0.003424 -0.002436 4.938294 0.389119 0.389068 0.391113 10 H 0.000017 0.000007 0.389119 0.474002 -0.021558 -0.022292 11 H 0.003255 -0.000520 0.389068 -0.021558 0.506173 -0.024010 12 H -0.000320 0.003098 0.391113 -0.022292 -0.024010 0.505051 13 C 0.004072 -0.003455 -0.046604 -0.003008 0.003874 -0.003235 14 H -0.000187 -0.000054 -0.002800 0.003212 0.000042 -0.000539 15 H 0.000003 -0.000342 0.003936 0.000014 -0.000202 0.000049 16 H 0.000011 0.002949 -0.003366 -0.000306 0.000018 0.003392 17 O 0.000045 -0.000081 -0.004477 0.011016 -0.000239 0.000073 18 H 0.000004 0.000003 0.000025 -0.000289 0.000003 -0.000005 13 14 15 16 17 18 1 N 0.225051 -0.032496 -0.030483 -0.028513 -0.062594 0.000481 2 C -0.033160 -0.003741 -0.002091 0.003680 0.274764 -0.025487 3 H -0.005392 0.000187 0.003614 -0.000040 -0.025118 -0.011230 4 H 0.004593 0.000224 -0.000034 -0.000144 -0.037680 0.005452 5 C -0.042119 0.004100 -0.003162 -0.002643 0.002113 -0.000083 6 H -0.003087 0.000036 0.003266 -0.000388 0.000026 -0.000013 7 H 0.004072 -0.000187 0.000003 0.000011 0.000045 0.000004 8 H -0.003455 -0.000054 -0.000342 0.002949 -0.000081 0.000003 9 C -0.046604 -0.002800 0.003936 -0.003366 -0.004477 0.000025 10 H -0.003008 0.003212 0.000014 -0.000306 0.011016 -0.000289 11 H 0.003874 0.000042 -0.000202 0.000018 -0.000239 0.000003 12 H -0.003235 -0.000539 0.000049 0.003392 0.000073 -0.000005 13 C 4.942818 0.386640 0.387537 0.392153 -0.000071 0.001976 14 H 0.386640 0.498259 -0.023881 -0.021883 0.010576 0.000197 15 H 0.387537 -0.023881 0.514780 -0.023189 -0.000483 -0.000044 16 H 0.392153 -0.021883 -0.023189 0.493689 0.000204 -0.000018 17 O -0.000071 0.010576 -0.000483 0.000204 8.022604 0.297594 18 H 0.001976 0.000197 -0.000044 -0.000018 0.297594 0.377023 Mulliken charges: 1 1 N -0.402961 2 C 0.180145 3 H 0.160309 4 H 0.174730 5 C -0.199578 6 H 0.177353 7 H 0.180723 8 H 0.183998 9 C -0.202790 10 H 0.200868 11 H 0.175562 12 H 0.176872 13 C -0.208582 14 H 0.182107 15 H 0.170711 16 H 0.184395 17 O -0.488272 18 H 0.354409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402961 2 C 0.515183 5 C 0.342496 9 C 0.350513 13 C 0.328631 17 O -0.133863 APT charges: 1 1 N -0.445076 2 C 0.702398 3 H -0.001589 4 H 0.009856 5 C 0.181508 6 H 0.046041 7 H 0.050268 8 H 0.053736 9 C 0.172508 10 H 0.076049 11 H 0.047176 12 H 0.048834 13 C 0.165966 14 H 0.061146 15 H 0.040945 16 H 0.055088 17 O -0.576571 18 H 0.311716 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445076 2 C 0.710665 5 C 0.331554 9 C 0.344567 13 C 0.323144 17 O -0.264855 Electronic spatial extent (au): = 608.4669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4723 Y= 0.7929 Z= -1.3285 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4204 YY= -30.0436 ZZ= -30.4823 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2284 YY= -0.3949 ZZ= -0.8335 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8127 YYY= 1.2286 ZZZ= 0.5262 XYY= 1.7007 XXY= 7.7854 XXZ= -7.8053 XZZ= 0.7695 YZZ= -0.3594 YYZ= -0.6102 XYZ= -1.4728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3004 YYYY= -175.1563 ZZZZ= -176.0760 XXXY= 22.9699 XXXZ= -16.1203 YYYX= 1.3515 YYYZ= -0.8907 ZZZX= -1.9167 ZZZY= -3.3828 XXYY= -82.0845 XXZZ= -82.6778 YYZZ= -62.5822 XXYZ= 1.0216 YYXZ= -1.2821 ZZXY= 1.5998 N-N= 2.849082376294D+02 E-N=-1.231902441076D+03 KE= 2.866401895587D+02 Exact polarizability: 53.740 1.470 50.349 -0.257 -0.352 49.980 Approx polarizability: 71.843 1.916 68.340 0.513 -0.624 68.191 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 --- -7.8868 -5.3599 0.0008 0.0010 0.0012 1.1596 Low frequencies --- 131.1743 213.6651 255.7715 Diagonal vibrational polarizability: 22.9805976 20.5875427 9.6509041 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 -- 131.1740 213.6647 255.7714 Red. masses -- 2.1520 1.1233 2.6524 Frc consts -- 0.0218 0.0302 0.1022 IR Inten -- 5.0834 3.3386 28.6708 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 -0.06 2 6 0.00 0.10 -0.09 0.00 -0.02 0.02 -0.01 -0.02 0.00 3 1 0.10 0.38 -0.03 -0.02 -0.08 0.00 0.10 -0.02 -0.01 4 1 -0.09 0.07 -0.38 0.02 -0.02 0.07 0.04 -0.02 -0.01 5 6 0.00 -0.04 0.04 0.00 0.02 -0.01 -0.09 0.04 0.04 6 1 0.02 -0.20 -0.01 0.22 -0.27 -0.09 -0.28 0.19 0.08 7 1 -0.04 -0.03 0.20 -0.23 0.03 0.28 -0.07 0.03 -0.11 8 1 0.00 0.06 -0.03 0.00 0.33 -0.26 -0.02 -0.04 0.26 9 6 0.10 0.04 -0.02 -0.04 -0.02 0.00 0.11 -0.08 -0.06 10 1 0.02 0.23 -0.03 -0.18 0.22 0.10 0.20 -0.20 -0.14 11 1 0.34 0.02 -0.01 0.26 -0.04 0.00 -0.01 -0.08 -0.11 12 1 0.00 -0.15 -0.03 -0.21 -0.27 -0.09 0.21 0.00 0.05 13 6 -0.10 0.04 -0.04 0.04 -0.01 0.02 0.11 -0.04 -0.09 14 1 -0.01 0.08 -0.21 0.20 -0.06 -0.19 0.31 -0.12 -0.35 15 1 -0.33 0.03 -0.05 -0.22 0.00 0.01 -0.17 -0.08 -0.11 16 1 -0.03 0.00 0.15 0.17 0.03 0.28 0.27 0.06 0.17 17 8 -0.01 -0.16 0.12 0.00 0.05 -0.03 -0.14 0.14 0.16 18 1 0.11 -0.10 0.32 0.03 -0.05 -0.13 0.20 -0.26 -0.07 4 5 6 A A A Frequencies -- 268.0433 287.2288 342.1191 Red. masses -- 1.0684 1.1476 1.5444 Frc consts -- 0.0452 0.0558 0.1065 IR Inten -- 1.5663 0.0249 50.9116 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 2 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.07 0.04 -0.01 3 1 0.02 0.07 -0.01 0.00 0.02 -0.01 0.04 0.11 0.00 4 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 0.14 0.04 -0.06 5 6 -0.02 0.00 0.01 -0.04 0.02 0.04 -0.08 0.02 0.08 6 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 -0.20 0.07 0.09 7 1 -0.27 0.02 0.36 -0.08 0.02 0.05 -0.08 0.02 0.03 8 1 0.00 0.35 -0.23 -0.01 0.07 0.07 -0.02 0.01 0.21 9 6 0.03 -0.03 -0.01 0.04 -0.02 -0.01 -0.09 -0.04 -0.01 10 1 0.19 -0.30 -0.10 -0.12 0.28 0.06 -0.14 -0.05 0.08 11 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 -0.09 -0.04 -0.04 12 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 -0.13 -0.06 -0.07 13 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 0.05 -0.03 -0.07 14 1 -0.10 0.00 0.13 -0.18 0.00 0.32 0.14 -0.04 -0.21 15 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 -0.08 -0.11 -0.10 16 1 -0.08 -0.02 -0.17 -0.13 -0.01 -0.41 0.14 0.07 0.03 17 8 -0.01 0.02 0.02 -0.04 0.02 0.02 0.08 -0.01 -0.01 18 1 -0.08 0.13 0.10 -0.04 0.03 0.04 -0.38 0.58 0.38 7 8 9 A A A Frequencies -- 355.2942 392.8738 433.5919 Red. masses -- 2.1962 1.6662 2.5019 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3927 27.7076 3.6293 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.13 2 6 0.05 -0.11 0.11 -0.06 -0.03 -0.01 0.12 -0.07 -0.04 3 1 0.07 -0.35 0.05 -0.06 -0.04 -0.01 0.20 -0.15 -0.06 4 1 0.03 -0.07 0.36 0.01 -0.03 0.01 0.13 -0.06 0.05 5 6 -0.05 0.15 -0.05 0.03 -0.03 -0.11 -0.13 -0.03 0.03 6 1 0.01 0.24 -0.02 0.12 0.04 -0.08 -0.29 -0.09 0.00 7 1 -0.20 0.14 -0.15 0.07 -0.03 -0.18 -0.19 -0.03 0.10 8 1 -0.01 0.24 -0.04 -0.04 -0.09 -0.18 -0.03 0.05 0.18 9 6 0.12 -0.04 -0.02 0.10 0.09 0.04 -0.02 0.15 -0.12 10 1 0.15 0.01 -0.10 0.13 0.20 -0.11 -0.04 0.23 -0.14 11 1 0.24 -0.05 -0.06 0.18 0.09 0.17 -0.05 0.16 0.10 12 1 0.13 -0.15 0.10 0.12 0.09 0.08 -0.02 0.25 -0.22 13 6 -0.17 0.00 -0.05 0.07 -0.04 0.06 -0.03 -0.04 0.17 14 1 -0.21 0.17 -0.10 0.13 -0.14 0.03 -0.06 -0.16 0.30 15 1 -0.27 -0.03 -0.06 0.01 0.03 0.07 -0.02 0.27 0.25 16 1 -0.21 -0.13 -0.02 0.14 0.02 0.16 -0.04 -0.19 0.27 17 8 0.06 -0.02 0.01 -0.09 -0.01 0.00 0.05 0.02 0.03 18 1 -0.17 0.18 0.07 -0.49 0.49 0.32 0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7737 551.8488 736.5129 Red. masses -- 2.1528 3.0588 4.1972 Frc consts -- 0.2555 0.5488 1.3414 IR Inten -- 6.3128 2.2700 21.8199 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.12 -0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 2 6 -0.04 -0.05 0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 3 1 0.02 -0.31 0.01 0.00 -0.15 -0.12 0.26 -0.17 -0.21 4 1 -0.11 -0.01 0.34 0.01 -0.11 -0.08 0.22 -0.18 -0.15 5 6 0.02 -0.11 0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 6 1 -0.09 -0.30 0.00 0.10 0.08 0.12 -0.03 -0.06 -0.07 7 1 0.22 -0.09 0.26 0.12 0.10 0.13 -0.02 -0.05 -0.07 8 1 -0.02 -0.20 0.06 0.26 0.15 0.20 -0.17 -0.12 -0.15 9 6 0.02 -0.07 -0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 10 1 0.03 -0.16 -0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 11 1 0.05 -0.08 -0.34 -0.20 0.02 -0.03 -0.03 -0.07 0.23 12 1 0.03 -0.18 -0.02 -0.14 0.10 -0.29 -0.03 -0.07 0.24 13 6 0.04 0.17 0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.02 14 1 0.06 0.07 0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 15 1 0.05 0.25 0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 16 1 0.06 0.18 0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 17 8 -0.02 -0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 18 1 -0.23 0.18 0.10 -0.27 0.17 0.14 0.04 0.01 0.10 13 14 15 A A A Frequencies -- 838.6501 931.4486 982.4322 Red. masses -- 3.2723 2.4740 2.3490 Frc consts -- 1.3560 1.2647 1.3358 IR Inten -- 96.0480 22.4822 11.8158 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.08 -0.09 0.00 -0.15 0.15 0.11 0.13 0.14 2 6 -0.17 0.09 0.11 0.01 -0.09 0.05 0.05 -0.01 -0.03 3 1 -0.10 0.04 0.09 -0.16 0.37 0.18 -0.01 -0.05 -0.04 4 1 -0.06 0.06 -0.01 0.17 -0.16 -0.40 -0.03 0.01 0.07 5 6 -0.12 -0.10 -0.12 -0.02 -0.04 0.03 -0.17 -0.05 -0.07 6 1 -0.32 -0.06 -0.12 0.24 0.18 0.11 0.06 -0.07 -0.07 7 1 -0.32 -0.10 -0.09 -0.20 -0.07 -0.21 0.10 -0.03 -0.03 8 1 0.13 0.14 0.18 -0.04 0.04 -0.09 -0.30 -0.18 -0.22 9 6 0.03 -0.05 0.12 0.01 0.03 -0.19 0.05 0.07 -0.06 10 1 -0.07 -0.03 0.29 -0.01 0.08 -0.20 -0.08 -0.16 0.34 11 1 -0.10 -0.04 0.21 0.00 0.04 0.04 -0.10 0.06 -0.36 12 1 -0.06 0.10 -0.22 0.04 0.08 -0.17 -0.07 -0.06 -0.16 13 6 0.04 0.13 -0.03 0.01 0.18 0.02 0.05 -0.10 0.06 14 1 -0.06 0.29 0.02 0.01 0.28 -0.07 -0.07 0.37 -0.09 15 1 -0.10 0.26 0.00 -0.03 -0.09 -0.05 -0.12 -0.36 -0.02 16 1 -0.07 -0.25 0.06 -0.03 0.17 -0.06 -0.06 -0.20 -0.09 17 8 0.04 -0.01 0.00 0.01 0.02 0.00 -0.04 0.00 -0.01 18 1 -0.12 0.04 -0.07 -0.15 0.00 -0.17 0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1032.7545 1075.1977 1122.2591 Red. masses -- 1.2958 1.1952 1.4478 Frc consts -- 0.8143 0.8141 1.0744 IR Inten -- 20.0999 0.3265 37.9099 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 -0.03 0.00 0.01 0.00 0.02 0.01 0.04 2 6 0.00 -0.09 0.06 0.00 -0.01 0.00 0.07 0.03 0.03 3 1 0.00 0.40 0.18 0.00 0.03 0.01 -0.11 0.02 0.03 4 1 0.02 -0.16 -0.43 0.00 -0.01 -0.04 0.10 0.03 0.09 5 6 0.00 0.04 -0.02 0.00 -0.06 0.05 0.04 -0.07 -0.06 6 1 -0.14 -0.14 -0.08 0.26 0.23 0.14 -0.29 0.07 -0.04 7 1 0.18 0.05 0.15 -0.23 -0.08 -0.26 -0.35 -0.08 -0.02 8 1 -0.03 -0.10 0.04 -0.01 0.12 -0.12 0.34 0.25 0.28 9 6 -0.03 0.03 0.04 0.04 0.06 0.02 -0.07 0.06 -0.01 10 1 0.06 -0.07 -0.06 -0.03 -0.21 0.33 0.10 -0.09 -0.21 11 1 0.08 0.01 -0.20 -0.08 0.05 -0.39 0.17 0.03 -0.26 12 1 0.01 -0.13 0.27 -0.09 -0.15 -0.03 0.04 -0.17 0.45 13 6 0.03 -0.04 -0.03 -0.04 -0.01 -0.07 0.01 0.00 0.01 14 1 -0.08 0.05 0.08 0.01 -0.37 0.13 0.00 0.07 -0.01 15 1 -0.09 0.18 0.02 0.09 0.37 0.04 -0.01 -0.05 0.00 16 1 -0.03 -0.29 0.06 0.07 0.02 0.15 0.00 0.01 0.00 17 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 18 1 -0.28 0.00 -0.29 -0.03 0.00 -0.03 0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5765 1183.9679 1219.2279 Red. masses -- 1.2690 3.3470 1.2611 Frc consts -- 0.9591 2.7643 1.1045 IR Inten -- 6.7319 90.7049 8.1560 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 2 6 -0.03 0.03 -0.03 0.22 0.10 0.22 0.03 0.04 0.00 3 1 -0.18 -0.14 -0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 4 1 0.17 0.04 0.15 0.14 0.09 0.10 -0.34 0.07 0.01 5 6 -0.02 0.01 0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 6 1 0.25 0.04 0.08 0.07 -0.07 -0.01 0.22 0.22 0.16 7 1 0.10 0.01 -0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 8 1 -0.18 -0.09 -0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 9 6 -0.05 0.00 -0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 10 1 0.06 0.01 -0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 11 1 0.10 0.00 -0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 12 1 0.03 -0.05 0.21 0.04 0.16 -0.27 0.04 0.04 0.12 13 6 0.09 0.02 -0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 14 1 -0.12 0.23 0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 15 1 -0.18 0.30 0.01 -0.02 0.32 0.02 -0.10 -0.13 0.00 16 1 -0.06 -0.51 0.09 0.05 -0.13 0.11 -0.04 -0.11 -0.08 17 8 0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 18 1 0.26 0.01 0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 22 23 24 A A A Frequencies -- 1275.8997 1289.3020 1329.5969 Red. masses -- 2.0437 1.8707 1.7314 Frc consts -- 1.9602 1.8322 1.8034 IR Inten -- 6.0137 1.5423 19.3801 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.13 0.13 0.16 -0.07 -0.07 0.00 -0.13 0.13 2 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 3 1 -0.15 0.00 -0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 4 1 -0.22 -0.02 -0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 5 6 -0.05 -0.04 -0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 6 1 0.02 0.06 0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 7 1 -0.03 -0.03 -0.01 0.28 0.04 -0.09 0.09 0.07 0.22 8 1 -0.01 0.03 -0.01 -0.26 -0.15 -0.18 0.01 -0.17 0.16 9 6 -0.07 -0.09 -0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 10 1 -0.04 0.23 -0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 11 1 0.16 -0.07 0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 12 1 0.18 0.24 0.09 0.02 -0.08 0.35 -0.02 -0.12 0.11 13 6 -0.06 -0.05 -0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 14 1 -0.05 -0.35 0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.13 15 1 0.16 0.36 0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 16 1 0.13 0.05 0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 17 8 0.01 0.02 0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 18 1 -0.03 0.03 0.00 -0.01 -0.01 0.00 -0.33 -0.07 -0.34 25 26 27 A A A Frequencies -- 1397.1523 1433.0181 1444.7965 Red. masses -- 1.1763 1.1981 1.1431 Frc consts -- 1.3528 1.4496 1.4058 IR Inten -- 17.2430 3.0354 6.6477 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 0.03 -0.02 2 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 3 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 -0.04 0.01 0.00 4 1 0.63 0.06 0.18 0.58 -0.09 -0.23 0.06 0.00 0.00 5 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 0.01 0.00 0.01 6 1 -0.02 0.05 0.02 0.12 0.17 0.04 -0.03 0.00 0.00 7 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 -0.04 -0.01 -0.04 8 1 0.02 0.10 -0.04 0.13 0.13 0.14 -0.02 0.00 -0.05 9 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.07 10 1 -0.03 0.05 0.01 0.01 0.07 -0.07 -0.17 -0.10 0.34 11 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 0.01 0.03 0.34 12 1 0.03 0.05 0.01 0.00 0.09 -0.09 0.14 -0.09 0.33 13 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.08 0.00 14 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 0.17 -0.41 0.08 15 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 -0.02 -0.39 -0.12 16 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 -0.18 -0.41 0.03 17 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.40 -0.15 -0.44 0.10 0.00 0.08 -0.03 0.00 -0.01 28 29 30 A A A Frequencies -- 1451.9366 1486.1232 1495.9066 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4217 1.3591 1.3985 IR Inten -- 9.2175 0.1109 5.2855 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 1 -0.06 0.04 0.01 0.00 0.02 0.00 0.01 -0.10 -0.01 4 1 -0.10 0.00 0.02 -0.01 0.00 0.02 0.03 -0.01 -0.10 5 6 -0.06 -0.03 -0.03 0.00 -0.02 0.02 0.05 -0.01 -0.01 6 1 0.37 0.19 0.06 -0.22 0.08 0.03 -0.23 0.44 0.12 7 1 0.37 0.01 0.20 0.24 -0.01 -0.04 -0.22 0.01 0.44 8 1 0.21 0.22 0.29 0.00 0.28 -0.21 -0.20 -0.23 -0.31 9 6 0.01 0.02 -0.05 0.03 0.03 0.00 -0.02 0.01 -0.02 10 1 -0.12 -0.13 0.29 0.15 -0.01 -0.21 0.00 -0.23 0.13 11 1 -0.02 0.03 0.28 -0.34 0.05 0.20 0.21 0.01 0.15 12 1 0.08 -0.14 0.27 -0.22 -0.41 -0.03 0.02 0.04 0.01 13 6 0.00 -0.04 0.01 -0.02 0.01 -0.02 -0.02 -0.02 0.01 14 1 -0.07 0.22 -0.06 -0.10 0.14 0.02 0.03 0.17 -0.20 15 1 -0.02 0.19 0.06 0.31 -0.18 -0.05 0.21 0.13 0.06 16 1 0.07 0.21 -0.06 0.13 -0.08 0.37 0.02 0.01 0.05 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2845 1503.6495 1513.5516 Red. masses -- 1.1026 1.0846 1.0897 Frc consts -- 1.4641 1.4448 1.4709 IR Inten -- 3.4423 1.2146 25.6435 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 2 6 0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 3 1 -0.17 0.03 0.01 0.14 -0.04 -0.01 0.20 0.31 0.05 4 1 -0.15 0.02 0.04 0.13 -0.03 -0.06 0.18 0.01 0.32 5 6 -0.03 -0.03 -0.03 0.02 0.01 0.03 0.01 0.01 0.00 6 1 0.07 0.28 0.07 -0.28 -0.19 -0.05 0.00 -0.02 -0.01 7 1 0.23 0.00 0.26 0.04 -0.01 -0.27 -0.17 0.00 0.01 8 1 0.05 0.15 0.01 -0.04 0.14 -0.21 -0.05 -0.15 0.00 9 6 -0.02 0.02 0.04 -0.02 0.02 -0.03 0.01 0.03 -0.01 10 1 0.24 -0.31 -0.20 0.01 -0.32 0.18 0.14 -0.13 -0.16 11 1 0.27 -0.01 0.01 0.27 0.02 0.22 -0.19 0.04 0.30 12 1 -0.19 0.06 -0.36 0.02 0.04 0.02 -0.19 -0.36 -0.02 13 6 0.02 0.04 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 14 1 0.02 -0.28 0.21 -0.26 0.08 0.34 0.14 -0.13 -0.12 15 1 -0.28 -0.17 -0.08 -0.30 -0.02 -0.03 -0.20 0.25 0.07 16 1 -0.08 -0.06 -0.11 0.18 0.34 0.01 -0.13 0.06 -0.36 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 -0.03 0.05 0.00 0.03 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4319 1530.2179 1540.4630 Red. masses -- 1.0549 1.0764 1.0730 Frc consts -- 1.4388 1.4850 1.5002 IR Inten -- 32.9260 17.1755 51.1331 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 2 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 3 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 4 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.33 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 6 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 7 1 -0.39 0.00 0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 8 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 9 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 10 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 11 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 12 1 -0.12 -0.13 -0.09 0.04 0.25 -0.13 0.13 0.05 0.19 13 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 14 1 -0.19 0.11 0.20 0.03 0.14 -0.16 -0.20 -0.03 0.33 15 1 0.06 -0.23 -0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 16 1 0.17 0.06 0.28 0.02 -0.17 0.23 0.14 0.19 0.11 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.1645 3085.2237 3088.4806 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8787 5.7854 5.7955 IR Inten -- 9.0020 1.8033 2.2433 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 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 4 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 5 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 6 1 0.01 0.04 -0.12 -0.03 -0.16 0.50 -0.01 -0.05 0.15 7 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 8 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 10 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 11 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.01 12 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 13 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 14 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 15 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 16 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 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 -- 3094.5844 3146.5511 3181.7727 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8281 6.5053 6.6115 IR Inten -- 1.2545 4.2625 0.0238 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 -0.08 0.06 0.00 0.00 0.00 3 1 0.00 -0.03 0.12 -0.01 0.14 -0.58 0.00 0.00 0.00 4 1 0.00 0.08 -0.01 0.05 0.78 -0.10 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 6 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 -0.14 0.46 7 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 -0.32 0.02 8 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.16 0.07 0.07 9 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 10 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.01 0.00 0.01 11 1 0.03 0.51 -0.02 0.00 -0.02 0.00 0.01 0.16 -0.01 12 1 0.40 -0.21 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 13 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.06 14 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 -0.11 -0.04 -0.05 15 1 -0.02 -0.07 0.29 0.00 0.00 0.02 0.02 0.13 -0.51 16 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 0.45 -0.18 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.3242 3186.1353 3189.5369 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6229 6.6311 6.6425 IR Inten -- 1.1506 0.4785 0.8758 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 4 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 5 6 0.01 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 6 1 0.03 0.12 -0.42 0.02 0.14 -0.42 0.00 -0.03 0.09 7 1 -0.03 0.64 -0.04 0.00 -0.15 0.02 -0.01 0.32 -0.03 8 1 -0.18 0.06 0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 9 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 10 1 -0.02 -0.01 -0.01 0.04 0.01 0.02 0.08 0.02 0.04 11 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 12 1 0.09 -0.04 -0.04 -0.31 0.16 0.15 -0.43 0.21 0.21 13 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.01 0.00 -0.02 14 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 0.07 0.03 0.04 15 1 0.02 0.10 -0.38 0.01 0.04 -0.15 -0.01 -0.05 0.19 16 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 -0.15 0.06 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.8317 3206.1744 3824.7320 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6810 6.7125 9.2033 IR Inten -- 0.1521 0.3612 105.1169 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 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 9 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 10 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 11 1 0.00 -0.09 0.00 0.00 0.26 -0.01 0.00 0.00 0.00 12 1 -0.06 0.03 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 13 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 14 1 0.65 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 15 1 -0.03 -0.06 0.23 0.00 -0.01 0.04 0.00 0.00 0.00 16 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 -- 396.39844 673.30700 674.95408 X 0.99972 0.01435 -0.01856 Y -0.02117 0.89269 -0.45018 Z 0.01010 0.45045 0.89274 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12864 0.12833 Rotational constants (GHZ): 4.55285 2.68041 2.67387 Zero-point vibrational energy 443277.7 (Joules/Mol) 105.94592 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.73 307.42 368.00 385.65 413.26 (Kelvin) 492.23 511.19 565.26 623.84 645.68 793.99 1059.68 1206.63 1340.15 1413.50 1485.90 1546.97 1614.68 1629.52 1703.46 1754.19 1835.73 1855.02 1912.99 2010.19 2061.79 2078.74 2089.01 2138.20 2152.27 2160.01 2163.41 2177.66 2189.00 2201.64 2216.38 4423.03 4438.94 4443.63 4452.41 4527.18 4577.86 4581.53 4584.13 4589.03 4602.40 4612.96 5502.93 Zero-point correction= 0.168836 (Hartree/Particle) Thermal correction to Energy= 0.176524 Thermal correction to Enthalpy= 0.177468 Thermal correction to Gibbs Free Energy= 0.138224 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217239 Sum of electronic and thermal Free Energies= -289.256483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.603 82.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.641 16.499 Vibration 1 0.612 1.922 2.929 Vibration 2 0.644 1.820 2.012 Vibration 3 0.666 1.753 1.690 Vibration 4 0.673 1.732 1.609 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.591 1.202 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 0.799 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.263983D-63 -63.578424 -146.394732 Total V=0 0.120333D+15 14.080385 32.421285 Vib (Bot) 0.516935D-76 -76.286564 -175.656306 Vib (Bot) 1 0.155370D+01 0.191367 0.440639 Vib (Bot) 2 0.928195D+00 -0.032361 -0.074514 Vib (Bot) 3 0.760964D+00 -0.118636 -0.273169 Vib (Bot) 4 0.721726D+00 -0.141628 -0.326110 Vib (Bot) 5 0.666790D+00 -0.176011 -0.405281 Vib (Bot) 6 0.542021D+00 -0.265984 -0.612450 Vib (Bot) 7 0.517494D+00 -0.286095 -0.658758 Vib (Bot) 8 0.456027D+00 -0.341009 -0.785203 Vib (Bot) 9 0.400721D+00 -0.397158 -0.914489 Vib (Bot) 10 0.382504D+00 -0.417364 -0.961015 Vib (Bot) 11 0.283871D+00 -0.546879 -1.259235 Vib (V=0) 0.235638D+02 1.372245 3.159711 Vib (V=0) 1 0.213217D+01 0.328822 0.757141 Vib (V=0) 2 0.155430D+01 0.191534 0.441024 Vib (V=0) 3 0.141053D+01 0.149383 0.343966 Vib (V=0) 4 0.137800D+01 0.139250 0.320635 Vib (V=0) 5 0.133343D+01 0.124971 0.287756 Vib (V=0) 6 0.123742D+01 0.092517 0.213028 Vib (V=0) 7 0.121958D+01 0.086211 0.198509 Vib (V=0) 8 0.117673D+01 0.070676 0.162738 Vib (V=0) 9 0.114076D+01 0.057196 0.131698 Vib (V=0) 10 0.112953D+01 0.052898 0.121803 Vib (V=0) 11 0.107496D+01 0.031394 0.072287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151934D+06 5.181656 11.931204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000017319 -0.000064450 0.000058324 2 6 0.000011947 0.000044172 -0.000040409 3 1 -0.000004589 -0.000021498 0.000005823 4 1 -0.000001084 0.000012898 0.000006382 5 6 -0.000024770 -0.000003451 -0.000015442 6 1 -0.000000346 -0.000002661 0.000005399 7 1 0.000000826 0.000009404 -0.000001242 8 1 0.000006167 -0.000002999 -0.000005151 9 6 0.000006099 0.000003620 -0.000049602 10 1 -0.000010450 0.000000735 0.000011685 11 1 -0.000000251 0.000010176 0.000002772 12 1 0.000009202 0.000003031 0.000006589 13 6 -0.000005259 0.000062711 0.000002310 14 1 -0.000000620 -0.000009248 -0.000008473 15 1 0.000001216 -0.000006385 0.000003104 16 1 0.000008322 -0.000016286 -0.000003541 17 8 0.000018682 -0.000016189 0.000023075 18 1 0.000002228 -0.000003581 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064450 RMS 0.000020214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00121 0.00272 0.00290 0.00330 0.00580 Eigenvalues --- 0.01020 0.01061 0.01628 0.01669 0.01742 Eigenvalues --- 0.04722 0.05464 0.06019 0.06270 0.06375 Eigenvalues --- 0.06512 0.06745 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16539 0.19480 0.19822 Eigenvalues --- 0.21602 0.25282 0.41592 0.42434 0.44416 Eigenvalues --- 0.50183 0.62230 0.67045 0.68273 0.77015 Eigenvalues --- 0.78035 0.82656 0.87216 0.90532 0.92421 Eigenvalues --- 0.93052 0.96052 1.12682 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000004 0.000011 -0.000002 -0.000011 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.75601 -0.00002 0.00000 -0.00006 -0.00006 -0.75607 Y1 0.01836 -0.00006 0.00000 -0.00002 -0.00002 0.01834 Z1 0.00413 0.00006 0.00000 0.00003 0.00003 0.00416 X2 1.71025 0.00001 0.00000 0.00008 0.00008 1.71033 Y2 -1.06611 0.00004 0.00000 0.00022 0.00021 -1.06590 Z2 -1.15821 -0.00004 0.00000 -0.00010 -0.00007 -1.15828 X3 1.65077 0.00000 0.00000 0.00018 0.00021 1.65098 Y3 -0.58522 -0.00002 0.00000 0.00025 0.00024 -0.58497 Z3 -3.16832 0.00001 0.00000 -0.00006 -0.00003 -3.16835 X4 1.56639 0.00000 0.00000 -0.00014 -0.00015 1.56625 Y4 -3.11070 0.00001 0.00000 0.00023 0.00022 -3.11047 Z4 -0.90504 0.00001 0.00000 -0.00029 -0.00026 -0.90530 X5 -2.96852 -0.00002 0.00000 -0.00007 -0.00006 -2.96858 Y5 -1.07227 0.00000 0.00000 -0.00007 -0.00006 -1.07233 Z5 -1.40678 -0.00002 0.00000 -0.00007 -0.00009 -1.40687 X6 -2.87588 0.00000 0.00000 0.00009 0.00012 -2.87576 Y6 -0.48103 0.00000 0.00000 -0.00021 -0.00020 -0.48123 Z6 -3.37930 0.00001 0.00000 -0.00008 -0.00010 -3.37941 X7 -2.90320 0.00000 0.00000 -0.00010 -0.00010 -2.90330 Y7 -3.12847 0.00001 0.00000 -0.00003 -0.00003 -3.12849 Z7 -1.28020 0.00000 0.00000 0.00008 0.00006 -1.28013 X8 -4.71052 0.00001 0.00000 -0.00007 -0.00007 -4.71059 Y8 -0.37909 0.00000 0.00000 0.00004 0.00005 -0.37903 Z8 -0.55282 -0.00001 0.00000 -0.00022 -0.00026 -0.55309 X9 -0.87951 0.00001 0.00000 0.00007 0.00003 -0.87948 Y9 -0.73007 0.00000 0.00000 0.00009 0.00008 -0.72998 Z9 2.75366 -0.00005 0.00000 -0.00014 -0.00014 2.75352 X10 0.82573 -0.00001 0.00000 -0.00014 -0.00019 0.82555 Y10 -0.05893 0.00000 0.00000 0.00031 0.00031 -0.05863 Z10 3.68889 0.00001 0.00000 0.00007 0.00009 3.68898 X11 -0.99151 0.00000 0.00000 0.00030 0.00026 -0.99125 Y11 -2.78412 0.00001 0.00000 0.00011 0.00011 -2.78401 Z11 2.87781 0.00000 0.00000 0.00005 0.00005 2.87786 X12 -2.55634 0.00001 0.00000 0.00006 0.00001 -2.55632 Y12 0.12017 0.00000 0.00000 -0.00007 -0.00006 0.12011 Z12 3.59541 0.00001 0.00000 -0.00002 -0.00004 3.59538 X13 -0.75740 -0.00001 0.00000 -0.00022 -0.00022 -0.75762 Y13 2.85263 0.00006 0.00000 0.00016 0.00016 2.85279 Z13 -0.21365 0.00000 0.00000 -0.00001 -0.00001 -0.21366 X14 0.86233 0.00000 0.00000 0.00036 0.00036 0.86269 Y14 3.59366 -0.00001 0.00000 0.00002 0.00001 3.59367 Z14 0.81698 -0.00001 0.00000 -0.00087 -0.00085 0.81613 X15 -0.65039 0.00000 0.00000 -0.00121 -0.00118 -0.65157 Y15 3.37534 -0.00001 0.00000 0.00001 0.00001 3.37535 Z15 -2.20560 0.00000 0.00000 -0.00008 -0.00008 -2.20567 X16 -2.50124 0.00001 0.00000 0.00016 0.00016 -2.50108 Y16 3.58376 -0.00002 0.00000 -0.00008 -0.00007 3.58369 Z16 0.60356 0.00000 0.00000 0.00090 0.00088 0.60444 X17 3.78811 0.00002 0.00000 0.00011 0.00010 3.78822 Y17 -0.16442 -0.00002 0.00000 -0.00032 -0.00034 -0.16475 Z17 0.10966 0.00002 0.00000 0.00030 0.00035 0.11001 X18 4.64213 0.00000 0.00000 0.00067 0.00068 4.64280 Y18 1.13629 0.00000 0.00000 -0.00060 -0.00062 1.13567 Z18 -0.84764 0.00000 0.00000 0.00041 0.00047 -0.84717 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-3.080284D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|AC C212|10-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Opt_OH_FERQ||1,1|N,-0.400061,0.009715,0.002184|C,0.90 5025,-0.564159,-0.612898|H,0.873548,-0.309683,-1.676605|H,0.8289,-1.64 611,-0.478927|C,-1.570875,-0.567419,-0.744436|H,-1.521851,-0.254549,-1 .788251|H,-1.536306,-1.655513,-0.677451|H,-2.492699,-0.200604,-0.29254 2|C,-0.465416,-0.386335,1.457173|H,0.436958,-0.031185,1.952075|H,-0.52 4683,-1.473291,1.522871|H,-1.352756,0.06359,1.902611|C,-0.4008,1.50954 7,-0.113058|H,0.456326,1.901683,0.432329|H,-0.344171,1.786154,-1.16715 1|H,-1.323598,1.896446,0.319392|O,2.004582,-0.087005,0.058029|H,2.4565 07,0.601298,-0.448552||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3947 072|RMSD=3.611e-009|RMSF=2.021e-005|ZeroPoint=0.1688356|Thermal=0.1765 242|Dipole=-0.5792399,0.3119679,-0.5226608|DipoleDeriv=-0.5521465,-0.0 001867,0.0106041,0.0942771,-0.3858862,-0.0179899,0.0896849,-0.0154008, -0.3971938,1.2711752,0.0098824,-0.0457284,-0.027227,0.4239355,0.117156 8,-0.0095637,0.1304823,0.4120824,-0.0078301,-0.0065082,-0.0332314,0.01 18233,0.0515979,0.0569815,-0.0238618,0.0063456,-0.0485341,0.0006697,-0 .0458361,0.0030123,-0.0282074,-0.032694,-0.0049398,0.0245087,0.0313326 ,0.0615932,0.2602386,0.1008565,0.1293861,0.1191279,0.1227516,0.064788, 0.1520265,0.0688311,0.1615349,0.0651222,-0.0385792,0.0423588,-0.030482 8,0.0746231,0.0508605,-0.006116,0.0234028,-0.0016213,0.0726444,0.04716 97,-0.028578,-0.0010017,-0.0081274,0.0036034,-0.0312186,0.0327575,0.08 62874,0.0369457,0.0056159,0.0057475,0.0372771,0.0715019,-0.0455569,0.0 447876,-0.0466085,0.0527598,0.0405919,-0.0077135,-0.0306612,0.0068554, 0.0953148,-0.1017482,-0.0403703,-0.0973786,0.3816187,0.0639648,-0.0321 898,-0.0388039,-0.0489999,0.0828171,-0.0045257,-0.0023804,0.0135482,0. 0813643,0.1081929,-0.0012352,0.0067902,-0.0050879,-0.0190374,0.0052289 ,-0.0001431,-0.0507481,0.0523717,0.0138887,0.0499593,0.036605,0.061251 1,0.0682948,-0.0038418,-0.0072661,0.0212708,0.064319,0.0328736,0.00421 5,-0.0011804,-0.0158112,0.3919761,-0.0383227,0.0069389,-0.0457213,0.07 30472,0.038422,-0.0482041,-0.0511275,0.000984,0.0701204,0.0186106,-0.0 50429,-0.0004255,0.074895,0.1027885,-0.0026366,0.0149447,0.0001762,0.0 529635,-0.0314209,0.0092602,0.0255782,-0.0329159,0.0129696,0.02627,0.0 483303,-0.0183397,0.0677338,0.0158682,0.0498416,-0.00514,0.0845596,-0. 9737747,-0.0829736,-0.0312036,-0.1678,-0.4023664,-0.1265324,-0.1772701 ,-0.143485,-0.3535729,0.4132635,0.0220941,-0.0372649,0.0111856,0.27448 1,0.0417804,-0.0284294,0.0513589,0.2474049|Polar=53.7395726,1.4701643, 50.3490935,-0.2574536,-0.3518468,49.9798933|PG=C01 [X(C4H12N1O1)]|NIma g=0||0.47033896,0.02337786,0.51974017,0.02568505,-0.00066348,0.5102731 4,-0.05267714,-0.00020830,0.00306112,0.39359432,0.00665599,-0.09716216 ,-0.00584679,0.09324239,0.63776418,0.01200124,-0.00782781,-0.09811516, 0.06746270,-0.06902799,0.62527209,-0.00576778,-0.00509807,0.02956593,- 0.05150283,-0.00059024,-0.00319095,0.06589303,0.00634120,0.00132330,-0 .01623807,-0.00456547,-0.07876757,0.07474727,0.00111819,0.07123967,0.0 0446982,0.00331865,-0.01446903,-0.00382808,0.06473445,-0.29792985,0.00 724392,-0.06738961,0.32276134,-0.00667816,0.03115998,-0.00022312,-0.04 424972,-0.01367133,0.00387789,0.00280635,-0.00071782,0.00038942,0.0694 3566,0.00501932,-0.01536721,0.00104029,-0.01401199,-0.31351373,0.04024 469,0.00010526,-0.00316288,0.00061894,0.01951025,0.33768967,0.00803926 ,-0.01889919,-0.00049172,-0.00077365,0.05126724,-0.06576901,0.00071163 ,0.02898952,-0.00059849,-0.00113758,-0.03768965,0.06047817,-0.13018381 ,-0.02080927,-0.02684179,-0.03362348,-0.00864410,-0.01196750,0.0014313 4,-0.00068562,-0.00107340,0.00144431,-0.00105307,-0.00077787,0.5087951 4,-0.01559111,-0.10207531,-0.01235218,0.00040922,0.00751058,0.00730801 ,0.00021468,-0.00002476,0.00011566,0.00221235,-0.00017006,0.00000112,- 0.06196397,0.60347071,-0.02100087,-0.01273340,-0.10784627,-0.00080350, 0.00719842,0.00950454,0.00232080,-0.00010358,-0.00007117,0.00072440,-0 .00001071,-0.00031627,-0.07942349,-0.04119433,0.58259096,-0.00278522,0 .00747989,-0.03044246,0.00102536,-0.00005097,-0.00251185,-0.00087389,- 0.00015052,0.00028385,-0.00014757,0.00011937,0.00014408,-0.05192001,-0 .00748730,0.02374736,0.05611423,-0.00014583,0.00173489,-0.01645793,0.0 0042711,-0.00005683,0.00041869,0.00022895,0.00039335,-0.00000907,-0.00 006065,-0.00002315,0.00020438,-0.00496837,-0.07669247,0.08362593,0.009 34129,0.07601294,-0.00136393,0.00326071,-0.01649948,0.00161747,0.00005 653,-0.00038142,-0.00041038,0.00011540,0.00074933,-0.00008629,0.000007 31,0.00003727,0.01468888,0.07711423,-0.30170584,-0.01325885,-0.0833816 8,0.32462461,-0.00318465,-0.03140155,0.00027277,0.00067404,-0.00273026 ,-0.00044134,-0.00012671,0.00014035,0.00015290,-0.00096745,0.00041652, -0.00028327,-0.05125522,0.02114233,-0.00162018,0.00013635,-0.00209885, 0.00087870,0.05573425,-0.00167963,-0.01228693,-0.00008444,0.00148666,- 0.00046805,0.00015904,-0.00009485,-0.00006066,0.00002048,-0.00039680,0 .00074417,0.00012691,0.01163389,-0.32661542,0.01884526,0.00124991,-0.0 0538933,-0.00032366,-0.01105111,0.34953631,-0.00058142,-0.01991790,-0. 00202809,0.00075732,0.00005416,0.00019771,-0.00006598,0.00028801,-0.00 003208,-0.00001357,0.00010075,0.00042666,-0.00118440,0.02542410,-0.052 73644,-0.00140842,0.03043222,0.00152953,0.00583059,-0.01972463,0.05213 038,-0.02865950,0.00725632,0.00841005,0.00079888,-0.00334424,-0.003692 00,0.00008377,-0.00007504,0.00013147,0.00008774,0.00020969,0.00000673, -0.24226182,0.07933534,0.09771962,0.00162394,0.00015551,0.00010667,0.0 0194604,-0.00005193,0.00000272,0.26616204,-0.01664547,0.00292027,0.005 82243,-0.00011599,-0.00216840,-0.00144347,0.00004656,-0.00013694,-0.00 007425,-0.00033557,0.00042227,0.00000038,0.08648085,-0.08439003,-0.042 98232,-0.00939948,0.00360686,0.00437990,0.02690293,-0.00764141,-0.0138 5384,-0.08455095,0.08544476,-0.02147003,0.00624784,0.00556480,-0.00012 267,-0.00180578,-0.00284387,-0.00027663,-0.00007114,0.00040894,0.00000 803,0.00002838,-0.00006120,0.10691282,-0.04316103,-0.10280350,0.025359 57,-0.01152013,-0.00958260,-0.00329012,0.00185661,0.00130046,-0.103976 98,0.04746621,0.10583732,-0.09280163,-0.00143283,0.00501036,-0.0010575 8,-0.00556104,0.03236797,-0.00514470,0.00172334,0.00194617,0.00069541, -0.00100611,-0.00007661,0.00071281,0.00712320,-0.03032261,-0.00436871, -0.00224687,-0.00307645,0.00043466,0.00072964,0.00014395,0.00062182,0. 00014723,-0.00132588,0.64162900,0.00057379,-0.09593611,0.01333718,-0.0 0300446,0.00526084,-0.01156193,0.00298782,-0.00119196,-0.00155582,0.00 075865,0.00015853,-0.00189259,0.00196970,0.00502095,-0.01135294,-0.002 27168,-0.00137676,-0.00189066,-0.00054029,0.00020783,-0.00188688,0.000 32204,0.00004563,0.00036873,-0.00195280,0.62242158,-0.00311026,0.01557 620,-0.14120251,0.02024217,-0.00043919,-0.02074121,0.00055692,0.000011 89,0.00078428,-0.00177279,0.00122084,0.00136422,-0.00809292,0.00090802 ,-0.02622274,-0.00070412,-0.00064068,0.00016837,0.00150263,0.00116027, 0.00123572,0.00195966,0.00058598,0.00175825,0.00815631,0.05656839,0.43 213669,0.00442671,0.00175915,0.00236271,0.00101158,0.00062585,0.000124 72,-0.00022569,-0.00011528,-0.00021218,-0.00003510,-0.00003228,-0.0000 2246,-0.00009260,0.00012590,0.00097081,0.00045305,-0.00005277,0.000343 73,-0.00005909,-0.00007613,0.00003949,0.00024928,-0.00011150,0.0001204 2,-0.25008177,-0.07930675,-0.10943155,0.26153376,0.01001751,0.00162075 ,0.00564466,-0.00066528,0.00020577,-0.00087602,0.00004872,-0.00008399, 0.00007654,-0.00010407,-0.00013627,-0.00003289,-0.00033094,-0.00069130 ,0.00155298,0.00027049,0.00078958,0.00034838,0.00003772,0.00035100,0.0 0023598,-0.00019140,-0.00011752,0.00001963,-0.08096617,-0.08447394,-0. 04441944,0.08552155,0.08435380,-0.02818834,-0.01050223,-0.02267880,-0. 00387567,-0.00097909,-0.00040009,0.00008309,-0.00004408,0.00018029,0.0 0028654,-0.00007312,-0.00018072,0.00244984,0.00279063,-0.00539288,-0.0 0164708,-0.00079620,-0.00073059,0.00016118,-0.00004619,0.00003620,-0.0 0004697,0.00018839,0.00004919,-0.09713537,-0.03859043,-0.10222206,0.11 319522,0.04228128,0.11845488,-0.00244596,-0.00144236,0.00024960,0.0002 8598,-0.00185188,0.00024914,0.00001495,0.00022435,-0.00004449,-0.00006 679,0.00027235,0.00053116,0.00018235,0.00101161,-0.00037510,-0.0001775 7,-0.00013479,0.00010870,0.00025991,-0.00007161,-0.00055373,-0.0000820 4,0.00026213,0.00000474,-0.05159428,-0.01524452,0.00096085,0.00144851, -0.02637385,0.00252318,0.04799853,-0.00040333,-0.00742063,0.00151243,0 .00061632,-0.00013061,-0.00084872,0.00001003,0.00034942,0.00000768,-0. 00031264,0.00063848,0.00018116,-0.00035877,0.00032725,-0.00121050,0.00 005243,0.00036007,-0.00000951,0.00019967,0.00063606,0.00022150,0.00006 541,-0.00017372,0.00009862,-0.01510618,-0.32888320,0.01333272,0.001200 95,-0.00712401,0.00009770,0.01657000,0.34971377,0.00206098,0.03755963, -0.00898165,-0.00135875,0.00187346,0.00118276,-0.00016312,-0.00024868, 0.00010760,0.00051249,-0.00054235,-0.00035345,0.00112685,0.00186994,0. 00146757,0.00015215,-0.00017957,0.00016570,-0.00037888,-0.00043658,-0. 00057546,-0.00018474,-0.00018057,-0.00011186,0.00029936,0.00086751,-0. 05024948,0.00160821,-0.01457927,0.00234102,-0.00129703,-0.01495766,0.0 5939066,0.00015810,-0.00101427,-0.00128519,-0.00004237,-0.00052715,-0. 00133587,0.00024537,-0.00006356,-0.00004785,0.00002419,-0.00001250,-0. 00007234,0.00095269,-0.00019974,-0.00080773,0.00008685,-0.00006454,0.0 0005770,-0.00002731,-0.00004633,0.00000472,0.00030816,0.00015525,-0.00 012098,-0.23973721,0.09688253,0.09262364,-0.01690324,0.01200035,0.0110 0430,0.00356092,-0.00218345,-0.00267462,0.25068764,-0.00997642,0.00246 422,0.00677747,0.00022941,-0.00102053,0.00181904,-0.00048135,0.0006778 8,0.00014346,-0.00013332,0.00036189,0.00022876,0.00003956,-0.00028520, -0.00041974,-0.00026551,-0.00004957,0.00005360,0.00022530,-0.00008221, -0.00004187,-0.00015057,0.00035832,-0.00035939,0.10001889,-0.10136088, -0.04925677,-0.00946368,0.00523713,0.00563943,0.02612497,-0.00963968,- 0.01283626,-0.10495595,0.10244329,0.02953477,-0.01285608,-0.02288786,- 0.00387905,0.00262597,-0.00590856,0.00177169,-0.00073814,-0.00051377,- 0.00007236,-0.00008003,0.00000664,0.00228015,-0.00005259,0.00126278,-0 .00027885,0.00015986,0.00023680,-0.00015282,-0.00006415,-0.00016157,-0 .00084340,0.00003210,-0.00034154,0.08315945,-0.04282138,-0.08936567,-0 .01119414,0.00779028,0.00846718,-0.00254366,0.00019829,0.00195540,-0.0 9796668,0.04681647,0.10459948,-0.09325018,0.00271534,-0.00031520,0.001 56423,0.03322892,-0.00064976,0.00059508,-0.00011641,-0.00082195,-0.005 21517,0.00201108,0.00231796,-0.00059295,-0.03107416,0.00066389,0.00061 427,0.00003646,0.00083596,-0.00439455,-0.00219385,-0.00264460,0.000481 00,-0.00133034,-0.00002982,0.00116170,-0.00191243,0.00037148,-0.000031 18,0.00114312,-0.00056985,-0.00017227,-0.00005738,0.00044619,0.0000279 2,-0.00109510,0.00072253,0.63572018,-0.00581744,-0.15213520,0.00651294 ,0.01953294,-0.01963628,-0.00301119,-0.00194999,0.00149051,0.00118311, 0.00026357,0.00098970,0.00039006,-0.00852309,-0.02153528,-0.00499031,0 .00157624,0.00125123,0.00141872,-0.00010705,0.00065157,-0.00018725,0.0 0178663,0.00146064,0.00095226,-0.00082544,-0.01618355,0.01309140,0.000 06608,0.00104885,-0.00195267,0.00018862,0.00110747,-0.00029680,0.00038 182,0.00102016,-0.00217541,-0.00057726,0.42642508,0.00010578,0.0048249 4,-0.09279508,-0.00003398,-0.01418642,0.00259323,0.00017722,-0.0014468 7,-0.00004527,0.00257640,-0.00112571,-0.00122101,-0.00026170,-0.018535 73,0.00178194,-0.00039422,-0.00162686,0.00019910,-0.00265623,-0.001616 81,-0.00195584,0.00066013,0.00060328,0.00016691,0.00073495,0.03809801, -0.00623569,0.00027400,0.00066994,0.00073505,0.00007091,0.00149703,-0. 00658254,-0.00045497,0.00093755,0.00083252,0.00211941,0.01703216,0.636 03044,0.00212583,0.00030439,0.00168525,0.00045723,0.00020647,0.0005286 4,-0.00008557,-0.00005282,-0.00003632,-0.00010136,-0.00013621,-0.00012 614,0.00008201,0.00020457,0.00046986,-0.00006051,0.00009362,-0.0000508 4,0.00030920,0.00024516,-0.00012704,0.00029637,0.00018738,-0.00007637, 0.00006698,0.00031941,-0.00019289,0.00051896,-0.00014753,0.00009827,0. 00014487,0.00010569,0.00019900,-0.00028401,-0.00014270,-0.00005898,-0. 22841141,-0.08086709,-0.11327246,0.24077954,-0.02893513,-0.01952494,-0 .01790126,-0.00387704,-0.00000281,-0.00097503,0.00031918,-0.00014786,- 0.00000515,0.00005902,0.00009723,-0.00004788,0.00239793,-0.00616007,0. 00174544,0.00017486,0.00001531,-0.00010471,-0.00170831,-0.00052134,-0. 00107923,-0.00003155,0.00000677,0.00019710,-0.00076761,0.00110441,-0.0 0202072,0.00013615,-0.00036739,0.00092700,0.00025998,0.00013485,-0.000 02362,0.00006538,-0.00005158,0.00022258,-0.07060347,-0.08065988,-0.043 91763,0.08435619,0.09454909,0.00500263,0.00164998,0.00062870,-0.001789 19,-0.00097681,-0.00058022,0.00000937,-0.00001770,-0.00008314,0.000111 70,0.00009451,-0.00003698,0.00014958,0.00078428,-0.00010395,0.00008479 ,0.00014017,0.00036683,0.00001215,0.00013300,0.00068722,-0.00018460,0. 00002302,-0.00004027,0.00093623,0.00070725,0.00088889,-0.00012062,0.00 063358,0.00007419,0.00003090,-0.00013726,-0.00008524,0.00014136,-0.000 00512,0.00000763,-0.11434534,-0.05098217,-0.12482153,0.12180389,0.0519 3208,0.12677765,-0.00230904,0.00041038,-0.00038448,0.00051779,0.000576 96,-0.00140146,0.00006581,0.00030479,0.00025262,-0.00002570,-0.0000714 5,0.00013545,0.00012098,-0.00035733,0.00112936,0.00014788,-0.00055746, -0.00027641,-0.00013603,0.00012706,-0.00018782,-0.00007156,-0.00004271 ,0.00020115,-0.00013027,0.00000718,0.00008330,0.00015974,-0.00008212,0 .00025446,0.00065551,-0.00004781,-0.00001939,0.00022840,-0.00001025,-0 .00030721,-0.05208281,-0.00372055,0.01359918,0.00411363,0.00749647,-0. 02413242,0.04845444,-0.00191102,-0.01599559,0.03616439,-0.00154142,0.0 0123776,0.00195465,0.00045693,-0.00032066,-0.00068888,-0.00017409,0.00 011969,-0.00031738,0.00120692,0.00121952,0.00200445,-0.00045430,-0.000 31069,-0.00069722,0.00014097,0.00016779,-0.00021817,-0.00016332,-0.000 10557,-0.00018145,0.00003797,-0.00650657,-0.00190776,0.00012738,-0.000 05871,-0.00003858,-0.00006278,-0.00014341,0.00220605,-0.00025390,0.000 00501,-0.00008544,-0.00315135,-0.06401017,0.05349581,0.00278490,0.0043 3817,-0.01131222,0.00360481,0.07589342,-0.00041089,0.00004866,-0.00030 248,0.00057242,-0.00053410,0.00021301,-0.00027115,0.00014308,0.0005006 4,-0.00004065,-0.00000854,0.00029135,-0.00017101,-0.00091691,0.0004672 4,0.00014072,-0.00000976,0.00053744,0.00005073,-0.00000104,0.00030063, -0.00001004,0.00006824,-0.00013423,0.00005467,0.00015663,0.00111885,0. 00012783,-0.00018535,0.00010371,-0.00002207,0.00002932,0.00024555,-0.0 0019163,-0.00015987,0.00015718,0.01427843,0.06508113,-0.31339579,0.003 05022,0.00308380,-0.01166658,-0.01525633,-0.06921398,0.33113767,0.0020 3259,-0.00217398,-0.00167967,-0.00042592,-0.00161666,-0.00069512,0.000 02434,-0.00006679,-0.00001692,0.00036700,-0.00005956,-0.00013970,0.001 03351,-0.00087415,-0.00027470,-0.00005269,0.00004887,-0.00002976,0.000 11601,0.00004777,-0.00006905,0.00030693,-0.00016527,0.00012464,-0.0000 5834,-0.00049822,0.00015935,-0.00019436,0.00008658,0.00010030,0.000238 75,-0.00011626,-0.00025158,0.00051242,0.00014522,-0.00032212,-0.256012 25,0.08387179,0.09682057,-0.01776167,0.00848719,0.01126866,0.00086638, -0.00100385,-0.00122542,0.26827060,0.03192719,-0.02183478,-0.01440530, -0.00453822,-0.00648891,0.00153721,-0.00001432,0.00003749,-0.00014478, 0.00183871,-0.00048761,-0.00099560,0.00222905,0.00128341,0.00023097,-0 .00021055,-0.00012423,-0.00010241,-0.00019133,0.00020998,0.00021239,-0 .00084273,-0.00028430,-0.00006266,0.00095250,0.00095896,-0.00215824,-0 .00005105,-0.00003231,0.00020836,-0.00028805,0.00018394,-0.00002530,-0 .00035150,-0.00016724,0.00084124,0.07332819,-0.07821413,-0.03419430,-0 .00955360,0.00571017,0.00629257,-0.00775917,0.00420592,0.00228891,-0.0 8710038,0.09334068,-0.00384424,0.00165441,-0.00014309,-0.00072931,0.00 053092,-0.00029429,-0.00011147,0.00018489,0.00034753,-0.00010187,-0.00 003931,0.00049167,0.00044900,-0.00018324,-0.00015695,0.00023389,-0.000 08524,-0.00017614,-0.00028373,0.00012237,-0.00006248,-0.00026313,-0.00 042579,0.00031863,-0.00107468,0.00085599,0.00076574,-0.00012335,0.0000 3250,-0.00002204,-0.00001075,-0.00012714,-0.00007448,0.00014019,0.0006 3746,-0.00000638,0.09808718,-0.03949665,-0.09585988,-0.01448864,0.0070 4020,0.00783587,0.02619079,-0.01111976,-0.00948002,-0.10410091,0.03990 822,0.09649043,-0.05470295,-0.00855673,-0.01443274,-0.19743320,-0.0710 0687,-0.10968358,-0.00959999,-0.00460722,-0.00898171,-0.01702999,-0.01 245320,-0.00679026,-0.00404915,0.00536139,0.00673632,0.00026821,0.0000 2871,0.00005167,0.00049780,0.00005071,-0.00000985,-0.00172226,-0.00150 622,-0.00179881,-0.00040542,0.00099710,-0.00323926,-0.00203076,-0.0001 9785,0.00104330,-0.00022549,-0.00026074,-0.00010710,0.00015661,-0.0001 0617,0.00014163,0.00014124,-0.00413773,0.00046206,-0.00168608,0.001089 69,-0.00003189,-0.00027292,0.00010454,-0.00039336,0.00031426,0.0001638 1,-0.00003656,0.41155057,-0.00857067,0.00955526,0.00774698,-0.07699722 ,-0.11839058,-0.04039428,-0.00006656,0.00666521,-0.00074017,-0.0352709 2,-0.00778829,-0.01922073,0.00092995,0.00078612,0.00028327,0.00010340, -0.00025524,-0.00026729,0.00067617,0.00053154,-0.00003260,-0.00004038, 0.00054939,-0.00023370,-0.00135373,0.00130342,-0.00186029,-0.00023260, -0.00079557,0.00065687,0.00057431,0.00009538,-0.00006045,0.00011017,-0 .00001668,0.00029541,-0.00080898,-0.00454881,-0.00073831,0.00121857,0. 00171213,0.00176308,-0.00010672,0.00030420,-0.00013106,0.00123400,0.00 207767,0.00049875,0.27432606,0.36450178,-0.00615184,0.00915175,0.01348 173,-0.05564119,-0.00939782,-0.15274780,-0.03699841,-0.01645972,-0.013 32803,-0.00032060,-0.00122795,0.00727582,0.00188112,0.00013177,-0.0001 8139,0.00053666,-0.00031699,0.00046511,0.00020363,-0.00018178,-0.00025 603,0.00029936,-0.00026526,0.00057723,-0.00024186,0.00099038,-0.003253 20,0.00181999,0.00030779,0.00080497,0.00020619,0.00016546,0.00021319,0 .00083148,-0.00007774,0.00153837,-0.00091136,-0.00316059,-0.00046473,0 .00015632,0.00131580,0.00039324,0.00040027,-0.00002957,0.00006880,0.00 053201,0.00063946,0.00031333,0.00684774,-0.16367726,0.32104241,-0.0036 3617,-0.00232593,-0.00069819,-0.01891716,-0.02494183,0.01895714,0.0021 6711,0.00136434,0.00019274,-0.00034365,0.00117253,-0.00168639,-0.00077 610,0.00040717,0.00014575,-0.00008397,-0.00003040,-0.00013656,0.000042 73,0.00009144,0.00006708,-0.00016881,0.00002115,-0.00024307,0.00005754 ,-0.00008709,-0.00007251,-0.00014780,-0.00006684,0.00026360,-0.0000258 7,0.00002608,0.00002998,0.00004487,-0.00000233,0.00000906,-0.00014284, -0.00114206,-0.00052704,-0.00050402,0.00108106,0.00105280,-0.00030220, 0.00025161,-0.00028248,0.00042243,0.00046146,0.00006759,-0.12377047,-0 .15572485,0.08655049,0.14608439,0.00576320,0.00038000,-0.00060932,-0.0 0641868,-0.01417268,0.00777785,0.00275907,0.00172047,0.00038874,-0.004 62534,-0.00057243,-0.00229362,0.00044935,-0.00097864,-0.00048887,-0.00 007756,0.00011404,0.00002236,-0.00005322,0.00002911,-0.00002674,0.0003 1117,0.00020298,0.00015992,0.00048600,-0.00056918,0.00024739,-0.000120 97,0.00027413,0.00023292,-0.00001848,-0.00003144,-0.00000947,0.0000774 0,0.00010567,-0.00010896,0.00045762,0.00147808,0.00022993,0.00087359,- 0.00023228,-0.00072226,0.00022792,-0.00004012,0.00026084,-0.00024629,- 0.00037472,0.00001143,-0.17928927,-0.25628691,0.18209228,0.17944450,0. 26895390,-0.00077769,0.00010733,-0.00150713,-0.02087816,-0.02514715,0. 00674815,-0.00095248,-0.00172245,0.00123089,-0.00471805,-0.00255833,-0 .00134296,-0.00014414,-0.00005174,0.00046236,-0.00003723,0.00004285,-0 .00000399,0.00004128,0.00005535,-0.00003651,-0.00009454,0.00005558,-0. 00006267,0.00044406,-0.00039742,-0.00072846,0.00011718,0.00049943,0.00 038051,-0.00008855,-0.00005114,-0.00005532,0.00015449,0.00010352,0.000 12139,0.00044485,0.00059127,0.00103817,0.00043823,-0.00038880,-0.00024 232,-0.00028107,-0.00001494,-0.00016297,-0.00020059,-0.00007075,-0.000 28747,0.13022240,0.21611179,-0.17594301,-0.10368999,-0.18716440,0.1703 9135||0.00001732,0.00006445,-0.00005832,-0.00001195,-0.00004417,0.0000 4041,0.00000459,0.00002150,-0.00000582,0.00000108,-0.00001290,-0.00000 638,0.00002477,0.00000345,0.00001544,0.00000035,0.00000266,-0.00000540 ,-0.00000083,-0.00000940,0.00000124,-0.00000617,0.00000300,0.00000515, -0.00000610,-0.00000362,0.00004960,0.00001045,-0.00000073,-0.00001168, 0.00000025,-0.00001018,-0.00000277,-0.00000920,-0.00000303,-0.00000659 ,0.00000526,-0.00006271,-0.00000231,0.00000062,0.00000925,0.00000847,- 0.00000122,0.00000639,-0.00000310,-0.00000832,0.00001629,0.00000354,-0 .00001868,0.00001619,-0.00002308,-0.00000223,0.00000358,0.00000160|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 16:22:56 2015.