Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70302/Gau-24388.inp -scrdir=/home/scan-user-1/run/70302/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24389. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3700367.cx1b/rwf ------------------------------------------ # freq rb3lyp/6-31g(d,p) geom=connectivity ------------------------------------------ 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=-5,116=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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46437 -0.35282 1.46556 H -0.52581 -1.43786 1.55594 H 0.43939 0.01194 1.95085 H -1.35006 0.10891 1.90203 C -0.40164 1.50674 -0.14742 H 0.4557 1.91139 0.3884 H -0.34578 1.75954 -1.20753 H -1.32431 1.90329 0.27649 C -1.57103 -0.5851 -0.73074 H -1.52103 -0.29859 -1.78204 H -1.53722 -1.67121 -0.63622 H -2.49305 -0.20665 -0.28899 C 0.90516 -0.57756 -0.60036 H 0.82885 -1.65603 -0.44145 H 0.87323 -0.34742 -1.66947 N -0.40043 0.00989 0.0021 O 2.00473 -0.08569 0.05962 H 2.45655 0.59137 -0.46191 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 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506740 -0.147421 6 1 0 0.455704 1.911390 0.388398 7 1 0 -0.345784 1.759543 -1.207526 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571034 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.088733 1.785908 0.000000 4 H 1.090025 1.786525 1.792744 0.000000 5 C 2.462439 3.404042 2.710080 2.655876 0.000000 6 H 2.670852 3.680213 2.459564 2.966614 1.088985 7 H 3.409037 4.229955 3.694048 3.660944 1.091262 8 H 2.691358 3.665767 3.080804 2.421330 1.090075 9 C 2.470308 2.654926 3.404297 2.731666 2.466479 10 H 3.415612 3.664768 4.227789 3.710485 2.680342 11 H 2.703077 2.425481 3.665091 3.105893 3.409956 12 H 2.686140 2.964739 3.696468 2.491300 2.707342 13 C 2.488802 2.727156 2.659536 3.437908 2.501439 14 H 2.647164 2.423274 2.942265 3.654395 3.406421 15 H 3.408465 3.680982 3.663892 4.231656 2.716591 16 N 1.509094 2.127465 2.122015 2.126348 1.504301 17 O 2.853857 3.235887 2.456947 3.832362 2.892981 18 H 3.624693 4.133271 3.197826 4.506803 3.017627 6 7 8 9 10 6 H 0.000000 7 H 1.792321 0.000000 8 H 1.783548 1.783389 0.000000 9 C 3.404790 2.688103 2.695820 0.000000 10 H 3.674549 2.438686 3.020680 1.090785 0.000000 11 H 4.225704 3.676406 3.695318 1.090742 1.788088 12 H 3.693246 3.052925 2.477404 1.090175 1.783949 13 C 2.715609 2.719479 3.448767 2.479631 2.713039 14 H 3.681630 3.692263 4.221410 2.643869 3.026844 15 H 3.084054 2.477640 3.698871 2.629094 2.397407 16 N 2.120824 2.127785 2.124571 1.503790 2.129336 17 O 2.548706 3.245838 3.884017 3.695971 3.983475 18 H 2.543393 3.126282 4.069552 4.204496 4.284384 11 12 13 14 15 11 H 0.000000 12 H 1.783010 0.000000 13 C 2.676288 3.432537 0.000000 14 H 2.374116 3.627529 1.092783 0.000000 15 H 2.937734 3.641070 1.094067 1.795123 0.000000 16 N 2.127398 2.123834 1.553257 2.117348 2.131674 17 O 3.942521 4.512892 1.373532 2.024788 2.082919 18 H 4.593454 5.016498 1.947411 2.775008 2.201463 16 17 18 16 N 0.000000 17 O 2.407748 0.000000 18 H 2.952246 0.966716 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 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506740 -0.147421 6 1 0 0.455704 1.911390 0.388398 7 1 0 -0.345784 1.759543 -1.207526 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571034 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525526 2.6803042 2.6733372 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8992511599 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714794 A.U. after 12 cycles Convg = 0.5986D-08 -V/T = 2.0096 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=64958668. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.36D+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= 1.79D-05 4.86D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.42D-08 1.52D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 7.03D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.26D-15 7.02D-09. Inverted reduced A of dimension 287 with in-core refinement. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -19.35135 -14.63749 -10.47075 -10.41271 -10.41094 Alpha occ. eigenvalues -- -10.40416 -1.24409 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90383 -0.80329 -0.73462 -0.70800 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63567 -0.60343 -0.59483 -0.58362 Alpha occ. eigenvalues -- -0.57760 -0.57475 -0.57240 -0.52934 -0.48766 Alpha virt. eigenvalues -- -0.12458 -0.09721 -0.06806 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05044 -0.02874 -0.02501 -0.01883 -0.01200 Alpha virt. eigenvalues -- 0.00028 0.00604 0.01060 0.02302 0.03740 Alpha virt. eigenvalues -- 0.04674 0.07488 0.29051 0.29680 0.30071 Alpha virt. eigenvalues -- 0.31337 0.33231 0.37270 0.42201 0.43047 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54800 0.56261 0.58429 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64452 0.66458 0.66783 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70823 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74219 0.75662 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83386 0.89921 0.99094 1.03817 1.06064 Alpha virt. eigenvalues -- 1.19280 1.26006 1.26808 1.27811 1.30646 Alpha virt. eigenvalues -- 1.31465 1.42935 1.43204 1.55132 1.60229 Alpha virt. eigenvalues -- 1.60795 1.62959 1.63721 1.64987 1.65634 Alpha virt. eigenvalues -- 1.68967 1.69923 1.72337 1.82407 1.82533 Alpha virt. eigenvalues -- 1.83678 1.85795 1.86329 1.87875 1.89291 Alpha virt. eigenvalues -- 1.90829 1.91279 1.91715 1.93144 1.93509 Alpha virt. eigenvalues -- 2.05330 2.11108 2.11949 2.14349 2.20430 Alpha virt. eigenvalues -- 2.22429 2.23107 2.27108 2.39908 2.40665 Alpha virt. eigenvalues -- 2.41749 2.44846 2.45112 2.46133 2.47686 Alpha virt. eigenvalues -- 2.48934 2.50530 2.53005 2.63698 2.66915 Alpha virt. eigenvalues -- 2.68457 2.70207 2.73437 2.74438 2.74804 Alpha virt. eigenvalues -- 2.76832 2.81861 2.97622 3.03965 3.04958 Alpha virt. eigenvalues -- 3.06840 3.21016 3.22196 3.22356 3.23887 Alpha virt. eigenvalues -- 3.25600 3.28292 3.31124 3.33348 3.79775 Alpha virt. eigenvalues -- 3.98783 4.31193 4.33466 4.34009 4.34745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938332 0.389081 0.389110 0.391132 -0.046621 -0.002798 2 H 0.389081 0.506230 -0.021537 -0.024013 0.003876 0.000042 3 H 0.389110 -0.021537 0.473976 -0.022302 -0.003003 0.003211 4 H 0.391132 -0.024013 -0.022302 0.505076 -0.003236 -0.000543 5 C -0.046621 0.003876 -0.003003 -0.003236 4.942793 0.386643 6 H -0.002798 0.000042 0.003211 -0.000543 0.386643 0.498347 7 H 0.003936 -0.000202 0.000013 0.000050 0.387534 -0.023885 8 H -0.003374 0.000018 -0.000305 0.003400 0.392152 -0.021885 9 C -0.043562 -0.002733 0.003708 -0.003265 -0.042082 0.004099 10 H 0.003941 0.000044 -0.000182 -0.000010 -0.003075 0.000035 11 H -0.003443 0.003275 0.000018 -0.000320 0.004069 -0.000187 12 H -0.002418 -0.000519 0.000005 0.003078 -0.003455 -0.000054 13 C -0.039811 -0.002220 -0.005829 0.003544 -0.033141 -0.003733 14 H -0.004786 0.003711 -0.000245 -0.000042 0.004592 0.000225 15 H 0.004335 -0.000023 0.000341 -0.000158 -0.005376 0.000186 16 N 0.234234 -0.030297 -0.028655 -0.029309 0.225097 -0.032515 17 O -0.004544 -0.000236 0.011083 0.000072 -0.000070 0.010564 18 H 0.000028 0.000003 -0.000291 -0.000005 0.001970 0.000203 7 8 9 10 11 12 1 C 0.003936 -0.003374 -0.043562 0.003941 -0.003443 -0.002418 2 H -0.000202 0.000018 -0.002733 0.000044 0.003275 -0.000519 3 H 0.000013 -0.000305 0.003708 -0.000182 0.000018 0.000005 4 H 0.000050 0.003400 -0.003265 -0.000010 -0.000320 0.003078 5 C 0.387534 0.392152 -0.042082 -0.003075 0.004069 -0.003455 6 H -0.023885 -0.021885 0.004099 0.000035 -0.000187 -0.000054 7 H 0.514729 -0.023202 -0.003145 0.003254 0.000003 -0.000344 8 H -0.023202 0.493661 -0.002649 -0.000386 0.000011 0.002956 9 C -0.003145 -0.002649 4.920400 0.389129 0.389739 0.391288 10 H 0.003254 -0.000386 0.389129 0.506260 -0.023630 -0.023211 11 H 0.000003 0.000011 0.389739 -0.023630 0.501426 -0.023150 12 H -0.000344 0.002956 0.391288 -0.023211 -0.023150 0.496937 13 C -0.002096 0.003675 -0.035591 -0.003345 -0.002567 0.002799 14 H -0.000034 -0.000144 -0.000483 -0.000400 0.004617 -0.000247 15 H 0.003607 -0.000040 0.000311 0.003955 -0.000728 -0.000069 16 N -0.030454 -0.028497 0.232387 -0.029734 -0.029909 -0.027537 17 O -0.000480 0.000203 0.002109 0.000027 0.000045 -0.000081 18 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 13 14 15 16 17 18 1 C -0.039811 -0.004786 0.004335 0.234234 -0.004544 0.000028 2 H -0.002220 0.003711 -0.000023 -0.030297 -0.000236 0.000003 3 H -0.005829 -0.000245 0.000341 -0.028655 0.011083 -0.000291 4 H 0.003544 -0.000042 -0.000158 -0.029309 0.000072 -0.000005 5 C -0.033141 0.004592 -0.005376 0.225097 -0.000070 0.001970 6 H -0.003733 0.000225 0.000186 -0.032515 0.010564 0.000203 7 H -0.002096 -0.000034 0.003607 -0.030454 -0.000480 -0.000044 8 H 0.003675 -0.000144 -0.000040 -0.028497 0.000203 -0.000018 9 C -0.035591 -0.000483 0.000311 0.232387 0.002109 -0.000082 10 H -0.003345 -0.000400 0.003955 -0.029734 0.000027 -0.000013 11 H -0.002567 0.004617 -0.000728 -0.029909 0.000045 0.000004 12 H 0.002799 -0.000247 -0.000069 -0.027537 -0.000081 0.000003 13 C 4.733956 0.402660 0.386324 0.165850 0.274843 -0.025489 14 H 0.402660 0.530527 -0.033439 -0.048968 -0.037713 0.005456 15 H 0.386324 -0.033439 0.556217 -0.039495 -0.025097 -0.011214 16 N 0.165850 -0.048968 -0.039495 6.962889 -0.062529 0.000476 17 O 0.274843 -0.037713 -0.025097 -0.062529 8.022361 0.297604 18 H -0.025489 0.005456 -0.011214 0.000476 0.297604 0.376996 Mulliken atomic charges: 1 1 C -0.202771 2 H 0.175499 3 H 0.200884 4 H 0.176850 5 C -0.208669 6 H 0.182046 7 H 0.170761 8 H 0.184425 9 C -0.199580 10 H 0.177341 11 H 0.180728 12 H 0.184016 13 C 0.180171 14 H 0.174714 15 H 0.160364 16 N -0.403032 17 O -0.488161 18 H 0.354412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350462 5 C 0.328563 9 C 0.342506 13 C 0.515250 16 N -0.403032 17 O -0.133749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.172391 2 H 0.047133 3 H 0.076160 4 H 0.048845 5 C 0.166028 6 H 0.061135 7 H 0.040967 8 H 0.055024 9 C 0.181481 10 H 0.046043 11 H 0.050267 12 H 0.053736 13 C 0.702636 14 H 0.009830 15 H -0.001540 16 N -0.445328 17 O -0.576584 18 H 0.311778 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344529 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.323154 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.331527 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.710926 14 H 0.000000 15 H 0.000000 16 N -0.445328 17 O -0.264806 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 608.5152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4708 Y= 0.7639 Z= -1.3463 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4175 YY= -30.0564 ZZ= -30.4698 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2304 YY= -0.4085 ZZ= -0.8219 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8228 YYY= 1.1941 ZZZ= 0.5384 XYY= 1.6221 XXY= 7.6107 XXZ= -7.9781 XZZ= 0.8427 YZZ= -0.3177 YYZ= -0.6513 XYZ= -1.4950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3268 YYYY= -175.2941 ZZZZ= -175.7541 XXXY= 22.6143 XXXZ= -16.6032 YYYX= 1.2753 YYYZ= -1.2115 ZZZX= -2.0317 ZZZY= -3.1060 XXYY= -82.0263 XXZZ= -82.7384 YYZZ= -62.6930 XXYZ= 1.0026 YYXZ= -1.2493 ZZXY= 1.6051 N-N= 2.848992511599D+02 E-N=-1.231884717931D+03 KE= 2.866401940320D+02 Exact polarizability: 53.750 1.462 50.335 -0.292 -0.359 49.995 Approx polarizability: 71.859 1.925 68.313 0.468 -0.626 68.215 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 --- -11.9321 0.0001 0.0004 0.0012 7.6794 14.2971 Low frequencies --- 133.9604 214.3030 255.6620 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 -- 133.9556 214.2814 255.6540 Red. masses -- 2.1277 1.1412 2.2962 Frc consts -- 0.0225 0.0309 0.0884 IR Inten -- 5.2487 4.3244 27.4578 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.03 -0.03 -0.03 0.00 0.10 -0.06 -0.05 2 1 0.34 0.02 -0.02 0.24 -0.04 0.00 0.05 -0.06 -0.09 3 1 0.02 0.23 -0.03 -0.17 0.20 0.09 0.15 -0.12 -0.11 4 1 0.00 -0.16 -0.03 -0.20 -0.26 -0.08 0.15 -0.03 0.03 5 6 -0.10 0.04 -0.04 0.05 -0.01 0.02 0.10 -0.03 -0.08 6 1 -0.01 0.08 -0.21 0.21 -0.08 -0.20 0.30 -0.12 -0.34 7 1 -0.33 0.04 -0.05 -0.22 0.00 0.01 -0.18 -0.07 -0.10 8 1 -0.03 0.00 0.16 0.18 0.04 0.28 0.26 0.06 0.18 9 6 0.00 -0.04 0.04 0.00 0.02 -0.01 -0.08 0.03 0.04 10 1 0.04 -0.21 -0.01 0.22 -0.28 -0.08 -0.31 0.27 0.09 11 1 -0.05 -0.02 0.22 -0.23 0.04 0.29 0.02 0.01 -0.21 12 1 0.00 0.07 -0.05 0.00 0.32 -0.26 -0.02 -0.13 0.31 13 6 0.00 0.10 -0.09 0.00 -0.02 0.02 -0.01 -0.01 0.00 14 1 -0.09 0.07 -0.37 0.02 -0.02 0.07 0.03 -0.02 -0.01 15 1 0.10 0.38 -0.03 -0.02 -0.08 0.01 0.09 -0.02 -0.01 16 7 0.00 0.04 -0.03 0.00 -0.01 0.01 0.01 -0.03 -0.05 17 8 -0.01 -0.16 0.12 -0.01 0.06 -0.03 -0.13 0.12 0.14 18 1 0.10 -0.08 0.32 0.04 -0.06 -0.14 0.19 -0.25 -0.06 4 5 6 A A A Frequencies -- 268.6756 287.3345 342.7072 Red. masses -- 1.1372 1.1420 1.5543 Frc consts -- 0.0484 0.0555 0.1076 IR Inten -- 0.2225 0.0118 50.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 0.04 -0.02 -0.01 -0.09 -0.04 -0.01 2 1 -0.30 -0.02 -0.04 0.41 -0.05 -0.02 -0.09 -0.04 -0.04 3 1 0.22 -0.33 -0.12 -0.12 0.28 0.05 -0.14 -0.05 0.08 4 1 0.25 0.24 0.11 -0.15 -0.33 -0.07 -0.14 -0.06 -0.07 5 6 0.01 -0.02 -0.02 0.05 -0.01 -0.02 0.06 -0.04 -0.07 6 1 -0.07 -0.01 0.11 -0.18 0.02 0.31 0.14 -0.05 -0.20 7 1 0.17 -0.02 -0.01 0.47 -0.03 -0.01 -0.06 -0.11 -0.10 8 1 -0.05 -0.02 -0.16 -0.14 -0.02 -0.42 0.14 0.07 0.02 9 6 -0.03 0.01 0.02 -0.04 0.03 0.04 -0.08 0.02 0.08 10 1 0.15 -0.32 -0.06 -0.07 0.01 0.03 -0.20 0.06 0.09 11 1 -0.28 0.03 0.35 -0.08 0.03 0.05 -0.08 0.02 0.03 12 1 -0.01 0.34 -0.21 -0.01 0.07 0.07 -0.02 0.01 0.20 13 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.07 0.04 -0.02 14 1 0.04 0.01 -0.07 0.01 -0.01 -0.03 0.14 0.04 -0.07 15 1 0.03 0.07 -0.01 0.00 0.01 -0.01 0.03 0.12 0.00 16 7 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 17 8 -0.03 0.03 0.03 -0.04 0.02 0.02 0.08 -0.01 -0.01 18 1 -0.06 0.11 0.10 -0.03 0.02 0.03 -0.38 0.59 0.37 7 8 9 A A A Frequencies -- 357.2095 393.9978 435.0939 Red. masses -- 2.2139 1.6596 2.5017 Frc consts -- 0.1664 0.1518 0.2790 IR Inten -- 4.3344 28.6499 3.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.02 -0.10 -0.09 -0.04 -0.02 0.15 -0.11 2 1 -0.22 0.06 0.06 -0.19 -0.09 -0.17 -0.03 0.17 0.11 3 1 -0.14 0.00 0.09 -0.13 -0.20 0.11 -0.05 0.25 -0.14 4 1 -0.13 0.14 -0.10 -0.12 -0.08 -0.08 -0.03 0.24 -0.23 5 6 0.17 0.01 0.05 -0.07 0.04 -0.06 -0.02 -0.04 0.17 6 1 0.20 -0.17 0.13 -0.12 0.13 -0.04 -0.06 -0.15 0.31 7 1 0.29 0.04 0.07 -0.02 -0.03 -0.07 -0.01 0.27 0.24 8 1 0.20 0.13 0.01 -0.14 -0.02 -0.15 -0.04 -0.19 0.27 9 6 0.05 -0.16 0.05 -0.03 0.02 0.11 -0.13 -0.03 0.03 10 1 0.00 -0.24 0.03 -0.13 -0.05 0.08 -0.29 -0.08 0.01 11 1 0.21 -0.15 0.14 -0.07 0.03 0.18 -0.19 -0.03 0.09 12 1 0.01 -0.26 0.04 0.04 0.09 0.18 -0.03 0.06 0.18 13 6 -0.05 0.10 -0.11 0.06 0.03 0.01 0.12 -0.07 -0.04 14 1 -0.04 0.06 -0.35 -0.01 0.03 -0.02 0.13 -0.06 0.04 15 1 -0.07 0.33 -0.06 0.07 0.04 0.01 0.20 -0.14 -0.06 16 7 0.00 0.00 0.01 0.03 0.03 0.00 0.01 -0.06 -0.13 17 8 -0.07 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 -0.50 -0.30 0.09 -0.02 0.01 10 11 12 A A A Frequencies -- 450.3741 551.5830 736.3780 Red. masses -- 2.1371 3.0407 4.1985 Frc consts -- 0.2554 0.5451 1.3414 IR Inten -- 6.6076 2.4524 22.3844 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 -0.06 0.26 2 1 -0.04 0.08 0.33 -0.20 0.02 -0.04 -0.02 -0.07 0.23 3 1 -0.04 0.16 0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 4 1 -0.03 0.17 0.01 -0.13 0.09 -0.29 -0.03 -0.07 0.24 5 6 -0.03 -0.17 -0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.03 6 1 -0.06 -0.07 -0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 7 1 -0.04 -0.25 -0.04 -0.22 0.03 0.01 -0.01 0.24 -0.04 8 1 -0.06 -0.18 -0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 9 6 -0.02 0.10 -0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 10 1 0.10 0.29 -0.01 0.10 0.08 0.12 -0.03 -0.06 -0.06 11 1 -0.21 0.08 -0.25 0.12 0.10 0.12 -0.02 -0.05 -0.07 12 1 0.02 0.20 -0.07 0.26 0.15 0.20 -0.17 -0.13 -0.15 13 6 0.04 0.05 -0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 14 1 0.10 0.00 -0.35 0.01 -0.11 -0.07 0.22 -0.18 -0.14 15 1 -0.02 0.32 -0.02 0.00 -0.15 -0.11 0.26 -0.17 -0.21 16 7 0.02 -0.12 0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 17 8 0.01 0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 18 1 0.23 -0.19 -0.10 -0.28 0.18 0.14 0.04 0.01 0.10 13 14 15 A A A Frequencies -- 837.0377 932.3275 982.8035 Red. masses -- 3.2818 2.4689 2.3448 Frc consts -- 1.3547 1.2644 1.3344 IR Inten -- 95.6857 22.7452 11.6534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.12 0.00 0.02 -0.19 -0.05 -0.07 0.06 2 1 0.09 0.03 -0.21 0.00 0.04 0.04 0.10 -0.05 0.36 3 1 0.07 0.03 -0.29 -0.01 0.08 -0.20 0.08 0.16 -0.34 4 1 0.06 -0.09 0.22 0.04 0.08 -0.17 0.07 0.06 0.16 5 6 -0.04 -0.13 0.03 0.01 0.18 0.01 -0.05 0.10 -0.06 6 1 0.06 -0.29 -0.02 0.01 0.29 -0.07 0.06 -0.37 0.11 7 1 0.10 -0.26 0.00 -0.03 -0.09 -0.05 0.12 0.36 0.01 8 1 0.07 0.25 -0.07 -0.04 0.16 -0.06 0.06 0.20 0.08 9 6 0.12 0.10 0.12 -0.02 -0.04 0.03 0.17 0.05 0.07 10 1 0.32 0.06 0.12 0.24 0.18 0.11 -0.06 0.07 0.06 11 1 0.32 0.10 0.09 -0.20 -0.07 -0.21 -0.09 0.04 0.03 12 1 -0.13 -0.15 -0.18 -0.04 0.04 -0.09 0.30 0.19 0.22 13 6 0.17 -0.09 -0.10 0.01 -0.09 0.06 -0.05 0.01 0.03 14 1 0.06 -0.06 0.01 0.16 -0.17 -0.39 0.03 -0.01 -0.07 15 1 0.10 -0.04 -0.09 -0.16 0.38 0.17 0.01 0.06 0.04 16 7 -0.23 0.08 0.09 0.00 -0.14 0.15 -0.11 -0.13 -0.14 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 -0.01 -0.17 -0.04 0.00 -0.07 16 17 18 A A A Frequencies -- 1033.5486 1075.0148 1122.2502 Red. masses -- 1.2954 1.1958 1.4568 Frc consts -- 0.8153 0.8142 1.0810 IR Inten -- 20.4077 0.4987 36.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 2 1 0.08 0.00 -0.20 0.08 -0.04 0.39 0.16 0.03 -0.26 3 1 0.06 -0.07 -0.06 0.03 0.20 -0.34 0.10 -0.09 -0.20 4 1 0.01 -0.12 0.27 0.09 0.15 0.03 0.04 -0.16 0.44 5 6 0.03 -0.04 -0.03 0.04 0.01 0.07 0.00 0.00 0.01 6 1 -0.08 0.06 0.07 -0.01 0.38 -0.14 0.00 0.06 -0.02 7 1 -0.09 0.17 0.02 -0.10 -0.37 -0.03 0.00 -0.05 0.00 8 1 -0.03 -0.29 0.07 -0.07 -0.02 -0.14 0.01 0.03 -0.01 9 6 0.00 0.04 -0.02 0.01 0.05 -0.05 0.04 -0.07 -0.06 10 1 -0.14 -0.14 -0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 11 1 0.19 0.06 0.15 0.23 0.09 0.26 -0.36 -0.08 -0.01 12 1 -0.03 -0.10 0.04 0.02 -0.12 0.12 0.35 0.26 0.29 13 6 0.00 -0.09 0.06 0.00 0.01 -0.01 0.08 0.02 0.03 14 1 0.01 -0.17 -0.43 0.01 0.02 0.04 0.09 0.03 0.08 15 1 0.00 0.40 0.17 0.00 -0.04 -0.02 -0.10 0.02 0.03 16 7 0.00 0.05 -0.03 0.00 -0.01 0.00 0.03 0.01 0.04 17 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 18 1 -0.28 -0.01 -0.29 0.04 0.00 0.03 0.15 -0.02 0.17 19 20 21 A A A Frequencies -- 1132.4761 1184.0551 1219.9580 Red. masses -- 1.2615 3.3406 1.2664 Frc consts -- 0.9532 2.7594 1.1105 IR Inten -- 7.8612 91.3628 8.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.05 -0.07 -0.01 -0.04 -0.02 0.01 2 1 -0.11 0.00 0.03 -0.10 -0.03 0.32 0.07 -0.02 0.10 3 1 -0.06 0.00 0.22 -0.09 0.12 0.11 0.02 0.07 -0.18 4 1 -0.03 0.05 -0.23 0.03 0.15 -0.28 0.04 0.04 0.11 5 6 -0.09 -0.01 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 6 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.24 -0.04 7 1 0.17 -0.30 0.00 -0.01 0.31 0.01 -0.10 -0.13 0.00 8 1 0.06 0.50 -0.10 0.05 -0.12 0.12 -0.04 -0.11 -0.07 9 6 0.02 -0.01 -0.05 -0.04 0.04 0.02 0.00 -0.07 0.06 10 1 -0.24 -0.05 -0.08 0.07 -0.08 -0.01 0.22 0.23 0.15 11 1 -0.09 0.00 0.09 0.16 0.05 0.03 -0.22 -0.10 -0.25 12 1 0.17 0.08 0.17 -0.16 -0.12 -0.08 0.01 0.15 -0.11 13 6 0.03 -0.03 0.03 0.22 0.11 0.21 0.03 0.04 0.00 14 1 -0.17 -0.05 -0.15 0.14 0.09 0.09 -0.34 0.07 0.01 15 1 0.18 0.14 0.06 0.27 0.34 0.27 0.47 -0.02 -0.03 16 7 0.02 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 17 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 18 1 -0.27 -0.01 -0.24 0.04 -0.11 0.05 -0.31 -0.04 -0.29 22 23 24 A A A Frequencies -- 1276.2811 1288.9521 1329.6618 Red. masses -- 2.0410 1.8708 1.7265 Frc consts -- 1.9588 1.8313 1.7985 IR Inten -- 5.8505 1.5732 19.6297 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 -0.16 0.06 -0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 3 1 0.04 -0.22 0.34 0.12 -0.12 -0.24 0.02 -0.12 0.05 4 1 -0.18 -0.24 -0.08 0.02 -0.07 0.35 -0.02 -0.11 0.11 5 6 0.06 0.05 0.09 -0.09 0.02 0.04 0.00 0.03 -0.06 6 1 0.04 0.35 -0.13 0.14 -0.20 -0.15 -0.05 -0.10 0.14 7 1 -0.17 -0.36 -0.02 0.21 -0.20 0.01 0.01 0.15 -0.03 8 1 -0.13 -0.06 -0.22 0.02 0.34 -0.04 0.04 -0.10 0.14 9 6 0.05 0.04 0.03 -0.08 0.04 0.05 0.00 0.05 -0.05 10 1 -0.02 -0.06 0.00 0.28 -0.11 0.02 -0.10 -0.17 -0.12 11 1 0.03 0.03 0.01 0.28 0.04 -0.09 0.09 0.08 0.21 12 1 0.01 -0.03 0.01 -0.27 -0.15 -0.18 0.01 -0.17 0.17 13 6 0.00 0.04 0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 14 1 0.21 0.02 0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 15 1 0.15 0.00 0.03 0.13 -0.05 0.02 0.46 -0.24 -0.15 16 7 -0.13 -0.13 -0.12 0.16 -0.07 -0.07 0.00 -0.12 0.13 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 -0.34 -0.08 -0.34 25 26 27 A A A Frequencies -- 1397.6488 1433.5726 1445.3038 Red. masses -- 1.1751 1.1956 1.1430 Frc consts -- 1.3524 1.4476 1.4067 IR Inten -- 16.4588 2.9391 6.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.06 2 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.03 -0.03 -0.33 3 1 -0.03 0.05 0.01 0.00 0.06 -0.06 0.17 0.10 -0.34 4 1 0.03 0.05 0.01 0.00 0.08 -0.08 -0.14 0.07 -0.33 5 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.08 0.00 6 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 7 1 -0.01 0.04 0.02 0.04 -0.07 -0.02 0.02 0.39 0.11 8 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 9 6 0.00 -0.01 0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 10 1 -0.02 0.05 0.02 0.13 0.17 0.04 0.04 0.00 0.00 11 1 0.05 -0.01 -0.02 0.13 0.00 0.16 0.05 0.01 0.04 12 1 0.02 0.10 -0.05 0.13 0.14 0.14 0.03 0.01 0.05 13 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 14 1 0.63 0.06 0.17 0.58 -0.10 -0.23 -0.05 0.00 0.00 15 1 -0.39 -0.08 -0.06 0.58 -0.17 -0.04 0.05 -0.01 0.00 16 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 17 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.39 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1452.5015 1486.0609 1496.1401 Red. masses -- 1.1448 1.0446 1.0536 Frc consts -- 1.4230 1.3592 1.3895 IR Inten -- 9.4286 0.1007 5.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.03 -0.03 0.00 -0.02 0.01 -0.01 2 1 -0.02 0.04 0.28 0.34 -0.05 -0.21 0.22 0.01 0.12 3 1 -0.13 -0.12 0.30 -0.14 0.02 0.20 0.02 -0.23 0.11 4 1 0.09 -0.13 0.29 0.22 0.42 0.01 0.01 0.06 -0.02 5 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 6 1 -0.06 0.21 -0.07 0.10 -0.14 -0.02 0.03 0.14 -0.18 7 1 -0.02 0.19 0.05 -0.30 0.18 0.04 0.19 0.11 0.04 8 1 0.06 0.20 -0.07 -0.13 0.07 -0.37 0.01 -0.01 0.04 9 6 -0.06 -0.02 -0.03 0.00 0.02 -0.02 0.04 -0.02 -0.02 10 1 0.38 0.18 0.05 0.22 -0.08 -0.03 -0.21 0.48 0.11 11 1 0.36 0.02 0.20 -0.24 0.01 0.03 -0.19 0.03 0.49 12 1 0.20 0.22 0.29 0.00 -0.27 0.22 -0.19 -0.22 -0.29 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.11 0.00 0.03 0.02 0.00 -0.01 0.00 -0.01 -0.10 15 1 -0.07 0.04 0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.01 16 7 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.3422 1504.0858 1513.0547 Red. masses -- 1.1230 1.0705 1.0900 Frc consts -- 1.4914 1.4269 1.4703 IR Inten -- 4.6136 0.9082 27.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.02 0.02 -0.03 0.01 0.02 -0.02 2 1 -0.20 0.01 0.03 0.31 0.02 0.22 -0.20 0.05 0.30 3 1 -0.25 0.25 0.24 0.03 -0.35 0.16 0.13 -0.12 -0.15 4 1 0.20 -0.03 0.37 0.01 0.06 -0.03 -0.18 -0.36 0.01 5 6 -0.02 -0.05 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 6 1 -0.05 0.30 -0.19 -0.26 0.06 0.36 0.14 -0.14 -0.11 7 1 0.26 0.18 0.07 -0.33 -0.05 -0.04 -0.22 0.27 0.07 8 1 0.10 0.10 0.12 0.17 0.33 0.00 -0.14 0.07 -0.37 9 6 0.04 0.03 0.03 0.02 0.00 0.03 0.01 0.01 0.00 10 1 -0.13 -0.26 -0.06 -0.27 -0.13 -0.03 -0.03 -0.01 0.00 11 1 -0.25 -0.01 -0.25 0.07 -0.01 -0.21 -0.17 0.00 0.02 12 1 -0.08 -0.16 -0.06 -0.04 0.14 -0.21 -0.07 -0.14 -0.03 13 6 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 14 1 0.17 -0.02 -0.07 0.11 -0.03 -0.06 0.18 0.01 0.29 15 1 0.19 -0.06 -0.01 0.12 -0.04 0.00 0.20 0.29 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.00 0.03 0.05 0.00 0.03 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.8433 1530.6894 1541.3416 Red. masses -- 1.0547 1.0772 1.0748 Frc consts -- 1.4392 1.4871 1.5044 IR Inten -- 33.2067 16.3333 49.2253 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 0.00 0.02 0.18 0.35 -0.02 -0.01 -0.17 -0.02 -0.23 3 1 0.11 -0.17 -0.07 0.03 -0.24 0.10 -0.14 0.33 0.02 4 1 -0.12 -0.14 -0.08 0.02 0.22 -0.14 0.13 0.07 0.18 5 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 6 1 -0.19 0.11 0.20 0.04 0.13 -0.18 -0.19 -0.03 0.33 7 1 0.05 -0.23 -0.06 0.34 -0.03 0.01 -0.19 -0.22 -0.08 8 1 0.16 0.07 0.27 0.01 -0.16 0.21 0.13 0.18 0.10 9 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 0.39 -0.07 -0.01 0.03 -0.11 -0.03 -0.03 0.26 0.06 11 1 -0.40 0.01 0.06 0.05 -0.01 -0.11 -0.02 0.02 0.27 12 1 0.00 -0.41 0.34 0.06 0.08 0.07 -0.08 -0.08 -0.11 13 6 0.00 0.00 0.00 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 14 1 0.10 -0.01 -0.04 0.07 0.04 0.47 0.03 0.03 0.35 15 1 -0.09 -0.03 0.00 0.13 0.46 0.07 0.09 0.35 0.06 16 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 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 -0.02 0.00 0.00 -0.01 0.03 0.00 0.02 37 38 39 A A A Frequencies -- 3075.8127 3085.7911 3089.0409 Red. masses -- 1.0557 1.0316 1.0312 Frc consts -- 5.8846 5.7877 5.7975 IR Inten -- 8.9034 1.8924 2.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 2 1 0.00 -0.04 0.00 0.00 -0.08 0.01 -0.02 -0.35 0.02 3 1 0.02 0.01 0.01 0.04 0.02 0.02 0.23 0.10 0.12 4 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.15 0.13 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 0.02 0.01 0.02 0.18 0.08 0.11 -0.31 -0.14 -0.20 7 1 0.00 0.01 -0.05 0.02 0.06 -0.29 -0.03 -0.11 0.48 8 1 -0.03 0.01 0.01 -0.21 0.09 0.10 0.37 -0.15 -0.17 9 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.01 0.04 -0.13 -0.03 -0.14 0.50 -0.01 -0.05 0.16 11 1 0.01 -0.13 0.01 -0.02 0.50 -0.05 -0.01 0.19 -0.02 12 1 -0.09 0.04 0.05 0.40 -0.17 -0.20 0.14 -0.06 -0.07 13 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.58 -0.10 0.01 0.08 -0.01 0.00 0.06 -0.01 15 1 0.02 -0.18 0.75 0.00 -0.03 0.12 0.00 -0.01 0.06 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3095.2990 3148.6838 3182.1551 Red. masses -- 1.0330 1.1152 1.1085 Frc consts -- 5.8310 6.5141 6.6135 IR Inten -- 1.2627 4.2262 0.0520 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 0.00 2 1 0.03 0.51 -0.04 0.00 -0.02 0.00 0.01 0.15 -0.01 3 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.01 0.00 0.00 4 1 0.40 -0.21 -0.19 0.03 -0.02 -0.02 -0.12 0.06 0.06 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.07 6 1 -0.18 -0.08 -0.11 0.01 0.00 0.00 -0.09 -0.04 -0.04 7 1 -0.02 -0.07 0.29 0.00 0.00 0.02 0.02 0.12 -0.53 8 1 0.21 -0.09 -0.10 -0.03 0.01 0.01 0.48 -0.20 -0.21 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.03 -0.05 10 1 -0.01 -0.05 0.19 0.00 -0.01 0.05 -0.03 -0.12 0.43 11 1 -0.01 0.18 -0.02 0.00 -0.05 0.00 0.02 -0.27 0.02 12 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.17 0.08 0.08 13 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 14 1 0.00 0.08 -0.01 0.05 0.78 -0.12 0.00 0.00 0.00 15 1 0.00 -0.03 0.12 -0.01 0.13 -0.58 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3184.8607 3186.7254 3190.1774 Red. masses -- 1.1086 1.1087 1.1083 Frc consts -- 6.6250 6.6336 6.6455 IR Inten -- 1.0698 0.5440 0.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 -0.01 0.03 -0.07 -0.02 2 1 -0.01 -0.11 0.01 0.03 0.38 -0.03 0.04 0.58 -0.04 3 1 -0.02 -0.01 -0.01 0.03 0.00 0.01 0.07 0.02 0.03 4 1 0.10 -0.05 -0.05 -0.29 0.15 0.14 -0.45 0.23 0.21 5 6 -0.02 0.01 0.04 -0.01 0.00 0.02 0.01 0.00 -0.03 6 1 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 0.07 0.03 0.04 7 1 0.02 0.08 -0.33 0.01 0.04 -0.17 -0.01 -0.04 0.20 8 1 0.28 -0.12 -0.12 0.14 -0.06 -0.06 -0.15 0.06 0.07 9 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.03 -0.02 10 1 0.03 0.11 -0.44 0.02 0.13 -0.44 0.00 -0.03 0.09 11 1 -0.03 0.68 -0.06 0.00 -0.13 0.02 -0.01 0.30 -0.03 12 1 -0.20 0.07 0.11 0.55 -0.23 -0.27 -0.35 0.14 0.17 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3199.1678 3207.1886 3826.0411 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6825 6.7164 9.2095 IR Inten -- 0.1515 0.3784 105.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 2 1 0.00 -0.09 0.01 0.00 0.27 -0.02 0.00 0.00 0.00 3 1 -0.16 -0.07 -0.08 0.70 0.29 0.37 0.00 0.00 0.00 4 1 -0.05 0.03 0.03 0.33 -0.18 -0.16 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 0.65 0.30 0.41 0.15 0.07 0.09 0.00 0.00 0.00 7 1 -0.03 -0.06 0.26 0.00 -0.01 0.04 0.00 0.00 0.00 8 1 0.36 -0.15 -0.18 0.09 -0.04 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 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 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.70 0.53 ------------------- - 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 7 and mass 14.00307 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 -- 396.42402 673.33447 675.08924 X 0.99973 0.01450 -0.01842 Y -0.02095 0.90537 -0.42411 Z 0.01053 0.42438 0.90542 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21849 0.12863 0.12830 Rotational constants (GHZ): 4.55255 2.68030 2.67334 Zero-point vibrational energy 443432.6 (Joules/Mol) 105.98293 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.73 308.30 367.83 386.56 413.41 (Kelvin) 493.08 513.94 566.87 626.00 647.99 793.60 1059.48 1204.31 1341.41 1414.03 1487.04 1546.70 1614.67 1629.38 1703.59 1755.25 1836.28 1854.51 1913.08 2010.90 2062.59 2079.47 2089.82 2138.11 2152.61 2160.09 2164.04 2176.95 2189.59 2202.32 2217.64 4425.40 4439.76 4444.44 4453.44 4530.25 4578.41 4582.30 4584.98 4589.95 4602.88 4614.42 5504.81 Zero-point correction= 0.168895 (Hartree/Particle) Thermal correction to Energy= 0.176570 Thermal correction to Enthalpy= 0.177514 Thermal correction to Gibbs Free Energy= 0.138305 Sum of electronic and zero-point Energies= -289.225820 Sum of electronic and thermal Energies= -289.218145 Sum of electronic and thermal Enthalpies= -289.217201 Sum of electronic and thermal Free Energies= -289.256410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.799 28.583 82.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 109.022 22.621 16.426 Vibration 1 0.613 1.919 2.888 Vibration 2 0.644 1.819 2.007 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.731 1.605 Vibration 5 0.685 1.697 1.490 Vibration 6 0.722 1.590 1.200 Vibration 7 0.732 1.560 1.134 Vibration 8 0.761 1.483 0.985 Vibration 9 0.796 1.394 0.842 Vibration 10 0.809 1.360 0.795 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.242341D-63 -63.615574 -146.480272 Total V=0 0.117588D+15 14.070362 32.398205 Vib (Bot) 0.474482D-76 -76.323780 -175.741998 Vib (Bot) 1 0.152036D+01 0.181945 0.418945 Vib (Bot) 2 0.925290D+00 -0.033722 -0.077648 Vib (Bot) 3 0.761357D+00 -0.118411 -0.272652 Vib (Bot) 4 0.719796D+00 -0.142790 -0.328787 Vib (Bot) 5 0.666506D+00 -0.176196 -0.405706 Vib (Bot) 6 0.540889D+00 -0.266892 -0.614541 Vib (Bot) 7 0.514069D+00 -0.288979 -0.665398 Vib (Bot) 8 0.454358D+00 -0.342602 -0.788871 Vib (Bot) 9 0.398866D+00 -0.399173 -0.919129 Vib (Bot) 10 0.380651D+00 -0.419473 -0.965873 Vib (Bot) 11 0.284081D+00 -0.546559 -1.258498 Vib (V=0) 0.230227D+02 1.362156 3.136479 Vib (V=0) 1 0.210046D+01 0.322315 0.742158 Vib (V=0) 2 0.155174D+01 0.190820 0.439378 Vib (V=0) 3 0.141086D+01 0.149484 0.344199 Vib (V=0) 4 0.137642D+01 0.138750 0.319484 Vib (V=0) 5 0.133321D+01 0.124897 0.287586 Vib (V=0) 6 0.123659D+01 0.092225 0.212355 Vib (V=0) 7 0.121712D+01 0.085335 0.196491 Vib (V=0) 8 0.117560D+01 0.070261 0.161782 Vib (V=0) 9 0.113960D+01 0.056754 0.130681 Vib (V=0) 10 0.112841D+01 0.052466 0.120807 Vib (V=0) 11 0.107507D+01 0.031435 0.072383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151958D+06 5.181722 11.931357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010222 0.000013635 0.000008603 2 1 -0.000003719 0.000001413 0.000004217 3 1 -0.000005606 -0.000007932 -0.000002258 4 1 0.000000464 0.000002155 0.000012603 5 6 -0.000013194 -0.000008470 -0.000001554 6 1 0.000007009 0.000000184 -0.000002434 7 1 0.000006376 0.000007828 -0.000008358 8 1 -0.000000041 0.000004992 0.000000674 9 6 0.000001409 0.000025830 0.000016472 10 1 -0.000002966 -0.000005076 -0.000008808 11 1 -0.000005738 -0.000007315 0.000006777 12 1 -0.000002732 -0.000000422 -0.000001043 13 6 -0.000120781 0.000021488 0.000058687 14 1 0.000008516 -0.000016223 -0.000030215 15 1 0.000011338 -0.000017422 -0.000016250 16 7 0.000087792 -0.000031696 -0.000031718 17 8 -0.000000198 -0.000023657 0.000033724 18 1 0.000042290 0.000040687 -0.000039120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120781 RMS 0.000026937 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 --- 0.00123 0.00280 0.00291 0.00330 0.00585 Eigenvalues --- 0.01033 0.01063 0.01641 0.01668 0.01745 Eigenvalues --- 0.04715 0.05474 0.06017 0.06278 0.06375 Eigenvalues --- 0.06513 0.06741 0.06815 0.07745 0.07885 Eigenvalues --- 0.10822 0.11000 0.11115 0.11234 0.11624 Eigenvalues --- 0.12584 0.13422 0.16548 0.19496 0.19834 Eigenvalues --- 0.21606 0.25283 0.41595 0.42437 0.44389 Eigenvalues --- 0.50124 0.62276 0.67101 0.68278 0.77043 Eigenvalues --- 0.78070 0.82708 0.87224 0.90528 0.92461 Eigenvalues --- 0.93094 0.96140 1.12747 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- first point. TrRot= -0.000022 0.000092 0.000028 0.000021 -0.000004 0.000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.87753 -0.00001 0.00000 -0.00020 -0.00020 -0.87773 Y1 -0.66673 0.00001 0.00000 -0.00022 -0.00016 -0.66689 Z1 2.76951 0.00001 0.00000 0.00008 0.00010 2.76962 X2 -0.99363 0.00000 0.00000 -0.00121 -0.00113 -0.99475 Y2 -2.71715 0.00000 0.00000 -0.00017 -0.00012 -2.71727 Z2 2.94030 0.00000 0.00000 -0.00005 -0.00002 2.94028 X3 0.83033 -0.00001 0.00000 0.00013 0.00010 0.83043 Y3 0.02256 -0.00001 0.00000 -0.00113 -0.00101 0.02155 Z3 3.68658 0.00000 0.00000 0.00011 0.00014 3.68672 X4 -2.55124 0.00000 0.00000 0.00024 0.00020 -2.55104 Y4 0.20582 0.00000 0.00000 0.00053 0.00051 0.20633 Z4 3.59432 0.00001 0.00000 0.00021 0.00022 3.59455 X5 -0.75900 -0.00001 0.00000 0.00005 -0.00009 -0.75909 Y5 2.84733 -0.00001 0.00000 -0.00007 -0.00001 2.84732 Z5 -0.27859 0.00000 0.00000 0.00015 0.00018 -0.27841 X6 0.86116 0.00001 0.00000 -0.00003 -0.00021 0.86095 Y6 3.61200 0.00000 0.00000 -0.00013 0.00000 3.61201 Z6 0.73397 0.00000 0.00000 0.00033 0.00036 0.73432 X7 -0.65344 0.00001 0.00000 0.00032 0.00017 -0.65327 Y7 3.32505 0.00001 0.00000 0.00013 0.00019 3.32524 Z7 -2.28189 -0.00001 0.00000 0.00019 0.00021 -2.28168 X8 -2.50259 0.00000 0.00000 -0.00009 -0.00026 -2.50285 Y8 3.59669 0.00000 0.00000 -0.00025 -0.00026 3.59643 Z8 0.52249 0.00000 0.00000 0.00003 0.00005 0.52253 X9 -2.96882 0.00000 0.00000 0.00012 0.00015 -2.96868 Y9 -1.10567 0.00003 0.00000 -0.00002 -0.00005 -1.10573 Z9 -1.38091 0.00002 0.00000 -0.00002 0.00000 -1.38090 X10 -2.87433 0.00000 0.00000 0.00061 0.00062 -2.87371 Y10 -0.56426 -0.00001 0.00000 -0.00090 -0.00092 -0.56518 Z10 -3.36757 -0.00001 0.00000 -0.00025 -0.00024 -3.36781 X11 -2.90492 -0.00001 0.00000 -0.00052 -0.00040 -2.90532 Y11 -3.15813 -0.00001 0.00000 0.00000 -0.00002 -3.15815 Z11 -1.20227 0.00001 0.00000 0.00082 0.00083 -1.20144 X12 -4.71118 0.00000 0.00000 0.00015 0.00015 -4.71103 Y12 -0.39051 0.00000 0.00000 0.00074 0.00064 -0.38987 Z12 -0.54611 0.00000 0.00000 -0.00062 -0.00061 -0.54672 X13 1.71050 -0.00012 0.00000 -0.00028 -0.00025 1.71024 Y13 -1.09144 0.00002 0.00000 0.00020 0.00036 -1.09107 Z13 -1.13451 0.00006 0.00000 0.00020 0.00023 -1.13428 X14 1.56630 0.00001 0.00000 0.00038 0.00049 1.56679 Y14 -3.12945 -0.00002 0.00000 0.00005 0.00021 -3.12924 Z14 -0.83422 -0.00003 0.00000 -0.00013 -0.00010 -0.83431 X15 1.65017 0.00001 0.00000 -0.00010 -0.00008 1.65009 Y15 -0.65653 -0.00002 0.00000 -0.00027 -0.00011 -0.65664 Z15 -3.15484 -0.00002 0.00000 0.00004 0.00008 -3.15476 X16 -0.75670 0.00009 0.00000 0.00021 0.00019 -0.75652 Y16 0.01869 -0.00003 0.00000 -0.00015 -0.00009 0.01860 Z16 0.00397 -0.00003 0.00000 0.00000 0.00003 0.00399 X17 3.78840 0.00000 0.00000 -0.00018 -0.00020 3.78820 Y17 -0.16192 -0.00002 0.00000 0.00095 0.00120 -0.16072 Z17 0.11267 0.00003 0.00000 -0.00007 -0.00003 0.11264 X18 4.64221 0.00004 0.00000 0.00084 0.00077 4.64298 Y18 1.11753 0.00004 0.00000 -0.00064 -0.00036 1.11718 Z18 -0.87288 -0.00004 0.00000 -0.00148 -0.00143 -0.87431 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-6.867645D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 25-Jan-2013\0\\# freq rb3lyp/6-31g(d,p) geom=connectivity\\Title Card Required\\1,1\C,-0.464368,-0.352818,1.465562\H,-0.525805,-1.437856,1.5 55941\H,0.439393,0.011938,1.950854\H,-1.35006,0.108913,1.902034\C,-0.4 01644,1.50674,-0.147421\H,0.455704,1.91139,0.388398\H,-0.345784,1.7595 43,-1.207526\H,-1.324311,1.903287,0.276488\C,-1.571034,-0.585097,-0.73 0744\H,-1.521032,-0.298591,-1.782041\H,-1.537215,-1.671209,-0.636216\H ,-2.493047,-0.206647,-0.288988\C,0.905155,-0.577563,-0.600359\H,0.8288 5,-1.656034,-0.441449\H,0.873233,-0.347423,-1.66947\N,-0.400429,0.0098 89,0.0021\O,2.004734,-0.085686,0.05962\H,2.45655,0.591374,-0.461908\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-289.3947148\RMSD=5.986e-09\RMSF= 2.694e-05\ZeroPoint=0.1688946\Thermal=0.17657\Dipole=-0.5786484,0.3005 46,-0.5296589\DipoleDeriv=0.0402608,-0.0086353,-0.0301718,0.0060188,0. 0910287,-0.0951153,-0.0402799,-0.0907204,0.3858833,0.1081338,-0.001367 2,0.0067542,-0.0052645,-0.02011,0.0068561,-0.000228,-0.0491214,0.05337 38,0.0640104,-0.0328916,-0.0382348,-0.048964,0.0831488,-0.0045679,-0.0 012808,0.0134711,0.0813223,0.0141178,0.0509008,0.0355797,0.0611926,0.0 684674,-0.0041143,-0.0084243,0.0211512,0.0639487,0.032788,0.0041578,-0 .0013163,-0.0159194,0.3900139,-0.0456935,0.0072922,-0.053086,0.0752817 ,0.0383554,-0.0493869,-0.0500264,-0.0001728,0.0705094,0.0186743,-0.050 4056,-0.0003298,0.0745398,0.102842,-0.0022835,0.0149467,0.0003492,0.05 27587,-0.033214,0.0091965,0.023709,-0.0327001,0.012981,0.0273433,0.047 7955,-0.0171163,0.0678616,0.0162036,0.0502845,-0.0047724,0.0842293,0.2 601929,0.1038375,0.1268632,0.1229453,0.1259058,0.0656269,0.1491634,0.0 697749,0.1583446,0.0651213,-0.0375098,0.0433801,-0.0307017,0.0764131,0 .0488622,-0.0053731,0.0214687,-0.0034053,0.0727559,0.0463756,-0.029791 4,-0.0017891,-0.0072638,0.0059261,-0.0312215,0.0351867,0.0853079,0.036 8716,0.0058312,0.0056636,0.0383137,0.0692231,-0.0459393,0.0437653,-0.0 470432,0.0551125,1.2720156,0.0086403,-0.0461369,-0.0274592,0.4293161,0 .1168621,-0.0089545,0.1299853,0.4065769,0.0006427,-0.0456932,0.0041081 ,-0.0275382,-0.0320101,-0.0028793,0.0251911,0.0335193,0.0608569,-0.007 8859,-0.0072697,-0.0331361,0.011343,0.0530213,0.0544822,-0.0240926,0.0 040271,-0.0497552,-0.5524612,0.0003221,0.0106971,0.0962058,-0.3867471, -0.0179012,0.0877175,-0.015684,-0.3967764,-0.9740814,-0.0835715,-0.029 2273,-0.1720907,-0.4080676,-0.125194,-0.173693,-0.1422467,-0.3476044,0 .4133395,0.0212,-0.0377471,0.0106475,0.2765308,0.0411251,-0.0286571,0. 0507108,0.2454638\Polar=53.7499919,1.4619464,50.335047,-0.291746,-0.35 88434,49.995223\PG=C01 [X(C4H12N1O1)]\NImag=0\\0.64157965,-0.00169899, 0.62549381,0.00839512,0.05175109,0.43044287,-0.05162585,-0.01569865,0. 00136936,0.04805146,-0.01569050,-0.32863838,0.01984516,0.01724879,0.34 894131,0.00071407,0.00751925,-0.05111182,-0.00175582,-0.02178021,0.060 52395,-0.25080201,-0.08156536,-0.10758030,0.00142632,0.00121344,0.0015 4167,0.26246987,-0.08296180,-0.08625220,-0.04432110,-0.02636031,-0.007 34987,-0.01425989,0.08777373,0.08629602,-0.09528489,-0.03851236,-0.100 19353,0.00311211,0.00035402,0.00270599,0.11117542,0.04271669,0.1160733 0,-0.23911706,0.09924820,0.09048137,0.00363012,-0.00228105,-0.00262955 ,-0.01690989,0.01229761,0.01078849,0.24994782,0.10220336,-0.10379289,- 0.04943310,0.02599515,-0.00995332,-0.01260828,-0.00966530,0.00553601,0 .00570061,-0.10749487,0.10493421,0.08088630,-0.04295336,-0.08749094,-0 .00312769,0.00049075,0.00226318,-0.01092899,0.00787114,0.00815437,-0.0 9568293,0.04727686,0.10281664,0.00117628,-0.00194256,0.00041449,-0.000 17151,-0.00005039,0.00044321,-0.00008027,0.00117666,-0.00062765,-0.000 02656,-0.00109528,0.00078568,0.63592969,-0.00077650,-0.01515675,0.0132 9427,0.00019352,0.00113171,-0.00047591,0.00007317,0.00107712,-0.001998 28,0.00033737,0.00096667,-0.00214240,-0.00030339,0.42744805,0.00071470 ,0.03837624,-0.00734611,0.00005182,0.00132846,-0.00660720,0.00020191,0 .00061338,0.00076519,-0.00036528,0.00100511,0.00077678,0.00212012,0.02 176594,0.63514158,0.00011353,0.00040470,-0.00020331,0.00014429,0.00010 951,0.00019654,0.00052300,-0.00021646,0.00012136,-0.00027967,-0.000142 22,-0.00005566,-0.22861238,-0.08359344,-0.11136533,0.24074264,-0.00072 184,0.00111631,-0.00201994,0.00026069,0.00012898,-0.00002886,0.0002017 0,-0.00056170,0.00101552,0.00007228,-0.00004650,0.00022471,-0.07339232 ,-0.08292778,-0.04481030,0.08732390,0.09694991,0.00094868,0.00071950,0 .00089719,0.00002550,-0.00014262,-0.00008179,-0.00012385,0.00067013,0. 00010496,0.00013619,-0.00000590,0.00000251,-0.11266577,-0.05190204,-0. 12262222,0.11987397,0.05253970,0.12420639,-0.00012573,0.00001269,0.000 08883,0.00065504,-0.00004918,-0.00002032,0.00015954,-0.00007959,0.0002 5784,0.00022794,-0.00001885,-0.00030904,-0.05217747,-0.00335644,0.0135 9853,0.00418658,0.00690705,-0.02430256,0.04868805,0.00003464,-0.006545 46,-0.00173597,-0.00005904,-0.00009351,0.00221474,0.00013026,-0.000065 05,-0.00003283,-0.00025880,0.00000068,-0.00008319,-0.00270420,-0.06173 483,0.04795070,0.00279980,0.00419156,-0.01165109,0.00319261,0.07307205 ,0.00005542,0.00033245,0.00114910,-0.00002179,0.00003733,0.00019528,0. 00012242,-0.00018036,0.00010836,-0.00018572,-0.00015626,0.00016436,0.0 1419623,0.05944645,-0.31606060,0.00299075,0.00272592,-0.01143273,-0.01 517348,-0.06334720,0.33453638,-0.00003639,-0.00049955,0.00015717,0.000 23918,-0.00012034,-0.00024946,-0.00019243,0.00008891,0.00009957,0.0005 5100,0.00017061,-0.00037338,-0.25591252,0.08595712,0.09500355,-0.01773 896,0.00875203,0.01106554,0.00085229,-0.00106555,-0.00121420,0.2680748 2,0.00089820,0.00087118,-0.00210027,-0.00028721,0.00017867,-0.00003081 ,-0.00005129,-0.00002749,0.00020951,-0.00030292,-0.00005380,0.00071175 ,0.07545352,-0.07971786,-0.03471264,-0.00986734,0.00603163,0.00633706, -0.00718812,0.00394853,0.00194674,-0.08937392,0.09506192,-0.00106982,0 .00092701,0.00074353,-0.00000503,-0.00013131,-0.00007055,-0.00011967,0 .00003599,-0.00003156,0.00005527,0.00054397,0.00006367,0.09654074,-0.0 4008044,-0.09407390,-0.01425799,0.00706946,0.00752518,0.02633488,-0.01 148124,-0.00934833,-0.10211657,0.04013173,0.09456778,0.00074954,0.0018 1759,-0.00812706,0.00019111,-0.00035313,0.00114053,-0.00008609,-0.0002 7881,0.00245613,0.00094061,0.00008479,0.00225176,-0.00057438,-0.008496 38,-0.00004664,0.00007916,0.00240239,0.00009600,0.00012638,0.00120323, -0.00020384,0.00103146,0.00223293,0.00039881,0.50907669,0.00637709,0.0 0473359,0.00013975,0.00100506,0.00035214,0.00189694,0.00015187,-0.0005 9662,0.00268464,-0.00022223,-0.00028771,-0.00000050,-0.03109121,-0.022 14731,-0.01796545,0.00022252,-0.00609646,0.00092124,-0.00030940,0.0012 5004,-0.00095936,-0.00090409,0.00128979,-0.00020675,-0.06386642,0.6012 2381,-0.03039881,-0.01198073,-0.02584020,-0.00040409,-0.00121386,0.001 45068,0.00096926,0.00143219,-0.00549375,-0.00078462,-0.00040216,0.0012 7459,0.00141784,-0.00441941,0.00234250,0.00046524,0.00189057,-0.000163 05,0.00115199,0.00201206,0.00044733,-0.00025073,0.00019767,-0.00015514 ,-0.07794183,-0.04185982,0.58503496,-0.00437263,-0.00228998,-0.0006546 9,-0.00017762,0.00005575,0.00015500,0.00044963,0.00023096,-0.00165499, 0.00008606,-0.00027212,-0.00027390,0.00060921,0.00157797,-0.00043440,- 0.00005927,0.00017492,0.00008058,0.00012154,-0.00045723,0.00011583,-0. 00004838,-0.00019592,0.00024444,-0.05206742,-0.00694796,0.02418220,0.0 5628818,-0.00231624,-0.00143884,-0.00059121,-0.00013199,0.00035964,-0. 00018643,-0.00004402,0.00077890,-0.00082992,-0.00006184,-0.00004404,0. 00016826,0.00005407,0.00125502,-0.00169370,0.00009203,0.00001588,0.000 15008,-0.00054778,-0.00018158,-0.00004867,0.00004244,-0.00012061,-0.00 006293,-0.00467153,-0.07272057,0.07779697,0.00907670,0.07171565,-0.003 02278,-0.00184615,0.00022886,0.00011295,-0.00001740,0.00017508,0.00034 647,0.00031040,-0.00071943,0.00006001,0.00005827,0.00023068,0.00082383 ,0.00141062,0.00017715,-0.00005415,-0.00009806,0.00036421,-0.00030994, -0.00079413,0.00051454,-0.00003660,-0.00010829,-0.00016817,0.01513139, 0.07137391,-0.30579987,-0.01394639,-0.07683708,0.32887375,0.00042667,- 0.00053700,0.00151571,0.00021891,0.00017969,-0.00038030,-0.00005938,0. 00004075,0.00016237,-0.00002621,0.00022796,-0.00015175,-0.00439195,-0. 00016614,-0.00264886,0.00031095,-0.00170656,0.00005079,-0.00013598,0.0 0014053,0.00004740,0.00011588,-0.00019864,-0.00027968,-0.05139402,0.02 088571,-0.00213632,0.00012525,-0.00209224,0.00093334,0.05595630,0.0007 4407,0.00017016,0.00121163,-0.00011520,0.00061611,-0.00048872,-0.00007 586,0.00035714,-0.00005438,-0.00004772,-0.00009382,-0.00007580,-0.0022 6117,0.00061247,-0.00167683,0.00024105,-0.00054493,0.00016219,0.000123 14,0.00015970,0.00000298,0.00004591,0.00021505,0.00011590,0.01136494,- 0.32534655,0.02571192,0.00120970,-0.00463160,-0.00015817,-0.01075717,0 .34856259,0.00009033,-0.00189632,0.00126437,-0.00054585,0.00017670,-0. 00058036,0.00004100,0.00022782,0.00003478,0.00000220,-0.00003859,-0.00 015958,-0.00259939,-0.00025500,-0.00191348,-0.00013262,-0.00105257,0.0 0070691,-0.00018966,-0.00021353,0.00030282,-0.00007068,0.00020515,-0.0 0006865,-0.00148181,0.03242991,-0.05405923,-0.00141864,0.03059404,0.00 075718,0.00608292,-0.02723876,0.05326620,0.00062330,0.00036808,0.00188 961,-0.00008792,0.00007162,-0.00017981,0.00024616,-0.00019357,-0.00004 313,0.00034242,-0.00017851,-0.00079822,0.00049087,0.00180453,0.0006191 4,0.00029722,-0.00003531,-0.00018477,-0.00007340,-0.00016993,-0.000007 43,0.00033713,-0.00088291,-0.00026854,-0.24237372,0.08184744,0.0957175 5,0.00161492,0.00017465,0.00010355,0.00194179,-0.00002704,0.00000950,0 .26618720,0.00010804,0.00008057,0.00062406,0.00027561,-0.00019168,-0.0 0018282,-0.00010929,-0.00011205,0.00019092,0.00015679,0.00034305,0.000 02729,-0.00131914,0.00150452,0.00057757,0.00018315,0.00001154,0.000023 40,-0.00006959,-0.00012766,0.00007624,-0.00013151,-0.00022006,-0.00041 768,0.08918548,-0.08652420,-0.04339559,-0.00873587,0.00343121,0.004040 65,0.02683359,-0.00797899,-0.01360030,-0.08720343,0.08777877,-0.001315 83,0.00040072,0.00169556,-0.00000221,0.00011136,-0.00009847,0.00012288 ,0.00002136,0.00004270,-0.00012758,-0.00038701,-0.00039412,0.00000603, 0.00091291,0.00014192,-0.00008066,0.00019650,-0.00004591,0.00018702,-0 .00018723,-0.00012181,0.00013410,-0.00001457,0.00034927,0.10469052,-0. 04362044,-0.10046203,0.02557474,-0.01186055,-0.00936039,-0.00397714,0. 00212268,0.00161843,-0.10185874,0.04792319,0.10324057,-0.00102773,-0.0 0255337,0.02035658,0.00027436,0.00057405,-0.00138046,0.00101041,-0.000 75185,-0.00388135,-0.00005121,0.00013727,-0.00388884,0.00155113,0.0195 1641,-0.00046184,0.00044813,-0.00389176,-0.00167324,0.00051259,-0.0015 2237,0.00060291,-0.00042075,-0.00455423,-0.00062587,-0.03370472,0.0004 0626,-0.00079207,0.00107094,0.00045929,0.00157041,0.00070624,0.0014494 2,0.00072686,0.00080132,-0.00011794,-0.00011063,0.39327905,-0.00482459 ,0.00498967,-0.00099967,-0.00184600,-0.00012002,0.00189693,0.00064890, 0.00016411,-0.00101568,-0.00055390,-0.00091938,0.00251044,0.03320618,- 0.02007170,-0.01373306,0.00015295,-0.00010758,-0.00100633,0.00054650,0 .00126475,-0.00054754,-0.00162520,-0.00643626,0.00067244,-0.00890848,0 .00784470,0.00722163,-0.00011946,-0.00003211,0.00004604,-0.00274241,-0 .00047593,0.00008395,-0.00342539,-0.00224745,-0.00181845,0.09493704,0. 63501777,0.03252642,-0.01218899,-0.02052155,0.00030257,-0.00080819,0.0 0114693,0.00014749,-0.00090441,-0.00041365,-0.00132130,0.00171540,-0.0 0600240,-0.00144583,-0.00248045,0.00300015,0.00053461,-0.00102014,-0.0 0055058,-0.00141555,0.00194764,0.00018972,-0.00065692,0.00167485,-0.00 034466,-0.01174448,0.00735377,0.00917456,-0.00251081,0.00040697,-0.000 41743,-0.00036842,0.00017097,0.00018939,-0.00361202,-0.00146384,-0.002 76575,0.06556619,-0.06954693,0.62910678,0.00069046,0.00074002,-0.00180 187,-0.00003323,-0.00033035,0.00049074,-0.00004342,-0.00008871,0.00029 671,0.00002555,-0.00013489,-0.00007008,-0.00521385,0.00032009,0.002572 94,-0.00010225,0.00006239,0.00011036,-0.00002637,-0.00017348,-0.000036 62,0.00036574,0.00183666,-0.00014395,0.00151943,0.00220492,0.00062853, -0.00013829,-0.00006580,-0.00007956,-0.00107612,-0.00029171,0.00003364 ,0.00008968,-0.00033582,0.00001557,-0.04426740,-0.01347678,0.00419110, 0.06958562,-0.00097345,0.00011852,0.00123644,0.00020857,0.00064342,-0. 00044640,-0.00003852,-0.00012256,-0.00005708,-0.00001502,0.00036528,-0 .00008624,0.00206050,0.00097094,-0.00117798,-0.00014245,0.00009994,0.0 0009207,-0.00006769,0.00011048,-0.00000427,-0.00006205,-0.00051046,-0. 00001612,-0.00107992,-0.00016681,-0.00001465,0.00012721,-0.00002207,0. 00000854,0.00046561,0.00069561,0.00012761,0.00020866,0.00042305,0.0000 1730,-0.01400836,-0.31162578,0.04601242,0.01938509,0.33623372,-0.00002 869,-0.00190439,0.00138267,0.00052147,0.00023670,-0.00037877,-0.000036 16,-0.00000566,-0.00015643,-0.00007426,0.00022228,0.00000438,0.0022745 6,0.00034287,-0.00120610,-0.00012382,-0.00004935,-0.00003782,0.0001374 9,-0.00031261,0.00029838,-0.00013783,-0.00097536,0.00051518,-0.0007395 3,-0.00000126,-0.00033233,0.00013948,0.00020960,0.00003290,-0.00029646 ,0.00013172,0.00041051,0.00000194,-0.00000946,-0.00006303,-0.00044839, 0.05702499,-0.06807113,-0.00157416,-0.04423003,0.06266296,-0.00514215, 0.00299835,0.00049378,0.00001498,0.00000644,-0.00016594,-0.00022707,0. 00005021,0.00008103,0.00024570,-0.00044295,0.00178004,0.00059033,-0.00 194307,0.00022150,-0.00007997,0.00030947,-0.00000886,0.00000790,0.0005 0585,-0.00025053,0.00002373,-0.00001589,-0.00011265,0.00144483,0.00025 764,0.00231112,-0.00095352,0.00021331,-0.00024722,-0.00010333,-0.00009 635,-0.00007458,0.00008489,0.00003869,-0.00027961,-0.05158482,-0.00065 861,-0.00320584,0.00274635,0.00014582,0.00068938,0.06609032,0.00176823 ,-0.00122810,0.00005991,0.00022395,0.00034354,-0.00025718,-0.00012167, -0.00008423,-0.00003813,-0.00006422,0.00066394,-0.00076567,-0.00015935 ,0.00149830,-0.00146618,-0.00003919,-0.00015015,-0.00000870,0.00037182 ,-0.00038941,0.00007019,-0.00006768,0.00003670,0.00019351,-0.00069256, -0.00005169,-0.00010402,-0.00016465,0.00041927,0.00013380,0.00016341,- 0.00004631,0.00027601,-0.00007137,-0.00013899,-0.00005845,-0.00469570, -0.07575790,0.06974739,-0.00071823,-0.00245909,0.02900171,0.00120348,0 .06844494,0.00190578,-0.00151026,0.00081063,-0.00004910,0.00000239,0.0 0011797,-0.00021069,0.00008177,0.00018273,-0.00004704,0.00011745,-0.00 049933,-0.00081127,0.00112274,-0.00002836,-0.00002676,-0.00000095,-0.0 0007541,0.00022954,-0.00063965,0.00045724,-0.00001681,-0.00013633,0.00 034840,-0.00111811,0.00011735,-0.00004910,0.00046164,0.00000833,0.0007 4323,0.00013122,0.00001725,-0.00003220,0.00013230,-0.00006106,0.000413 37,-0.00381690,0.05976118,-0.30150019,0.00041230,0.00063653,-0.0012521 8,0.00722740,-0.06166133,0.32601966,-0.09273457,0.00037446,-0.00345078 ,-0.00248922,-0.00035018,0.00215063,0.00440706,0.00943899,-0.02850242, 0.00021152,-0.00927063,0.02979995,-0.09315926,-0.00583933,0.00015982,0 .00210272,-0.02872694,0.00562772,-0.00240514,-0.00193401,-0.00033007,0 .00202120,0.03186618,-0.00459045,-0.13013166,-0.01594695,-0.02088053,- 0.00273886,-0.00017720,-0.00130190,-0.00315261,-0.00164862,-0.00052570 ,-0.02863123,-0.01722115,-0.02097261,-0.05215924,0.00669674,0.01163233 ,-0.00672107,0.00525219,0.00791786,-0.00572388,0.00644056,0.00428696,0 .46951894,-0.00130323,-0.09523940,0.01475863,-0.00146357,-0.00641722,0 .03727992,0.00172518,0.00157588,-0.01123861,-0.00102112,0.00228795,-0. 01339324,0.00270408,-0.15156856,0.00604158,0.00047717,-0.01982526,0.00 202185,0.00038120,-0.01510915,0.00046841,-0.00219959,-0.02227256,0.002 23655,-0.02136551,-0.10256274,-0.01268521,0.00668979,0.00137075,0.0027 0776,-0.03136519,-0.01282435,-0.01974503,0.00743712,0.00322273,0.00632 161,-0.00022121,-0.09734370,-0.00777335,0.03111983,-0.01578997,-0.0184 3100,-0.00442849,0.00095717,0.00295038,0.02390705,0.51924681,0.0046569 6,0.01227814,-0.14215340,0.00030517,0.00139277,-0.00980944,0.00226479, 0.00491042,-0.02212398,-0.00129102,0.00633271,-0.02285696,-0.00040673, 0.00794924,-0.09312639,0.00167288,-0.01767255,0.00103954,-0.00039312,0 .03641270,-0.00130342,-0.00164332,-0.01386843,0.00014490,-0.02646885,- 0.01239800,-0.10765066,-0.03055975,-0.01696405,-0.01610554,0.00108781, 0.00019129,-0.00145087,0.00828155,0.00586183,0.00528931,0.00295346,-0. 00579398,-0.09774302,-0.00088370,0.00139717,-0.00020335,0.02952807,-0. 01648517,-0.01401034,0.02581233,-0.00077303,0.51037070,-0.00043020,0.0 0091062,-0.00327417,-0.00023402,-0.00026085,-0.00009983,-0.00214303,-0 .00010857,0.00117614,0.00015685,-0.00010118,0.00014718,0.00013634,-0.0 0412113,0.00055952,-0.00156593,0.00096611,-0.00012214,-0.00026434,0.00 009780,-0.00038811,0.00031510,0.00016736,-0.00004084,-0.00405155,0.005 51856,0.00660894,0.00027346,0.00002983,0.00005185,0.00049454,0.0000500 2,-0.00001257,-0.00172210,-0.00155270,-0.00176240,-0.19744793,-0.07354 968,-0.10813819,-0.01705687,-0.01259679,-0.00650623,-0.00958088,-0.004 80878,-0.00885704,-0.05456802,-0.00874689,-0.01427742,0.41140650,-0.00 136619,0.00129074,-0.00196208,0.00057094,0.00010080,-0.00005214,-0.000 12362,-0.00090448,0.00066440,0.00013026,-0.00001199,0.00032795,-0.0008 1109,-0.00464112,-0.00063676,0.00113242,0.00193897,0.00178791,-0.00009 175,0.00029200,-0.00013616,0.00124260,0.00210182,0.00045559,0.00097633 ,0.00079737,0.00026779,0.00012009,-0.00026920,-0.00025022,0.00068014,0 .00052425,-0.00005216,-0.00003396,0.00053732,-0.00023498,-0.07827237,- 0.11956736,-0.04110805,-0.03532077,-0.00828632,-0.01894323,-0.00087990 ,0.00628184,-0.00116755,-0.00861078,0.00992158,0.00788602,0.27445191,0 .35749703,-0.00020571,0.00089128,-0.00322827,0.00019742,0.00016856,0.0 0021329,0.00194543,0.00028013,0.00059588,0.00083161,-0.00004580,0.0015 3024,-0.00090234,-0.00306317,-0.00037744,0.00002792,0.00146174,0.00034 342,0.00040586,-0.00003418,0.00007510,0.00050109,0.00060088,0.00028851 ,0.00186038,0.00011194,-0.00019342,0.00053553,-0.00029910,0.00047841,0 .00018482,-0.00019918,-0.00024834,0.00029880,-0.00026360,0.00058761,-0 .05396263,-0.01009795,-0.15161389,0.00045620,-0.00092113,0.00762519,-0 .03696111,-0.01689985,-0.01288881,-0.00593330,0.00919076,0.01318691,0. 00063744,-0.16477753,0.32845793,0.00005489,-0.00008925,-0.00006985,-0. 00002641,0.00002668,0.00002910,-0.00014842,-0.00005813,0.00026727,0.00 004500,-0.00000234,0.00000959,-0.00016369,-0.00118436,-0.00050120,-0.0 0050980,0.00104180,0.00106586,-0.00032944,0.00023989,-0.00031916,0.000 42190,0.00046355,0.00005693,-0.00077565,0.00041119,0.00013632,-0.00008 321,-0.00003368,-0.00013525,0.00004308,0.00009260,0.00006506,-0.000168 53,0.00001509,-0.00024346,-0.01899038,-0.02445781,0.01951868,-0.000343 97,0.00113062,-0.00171664,0.00214659,0.00143195,0.00016660,-0.00364670 ,-0.00232662,-0.00063910,-0.12371790,-0.15379425,0.09008257,0.14619263 ,0.00049970,-0.00057253,0.00024239,-0.00002031,-0.00003232,-0.00001014 ,-0.00012332,0.00029106,0.00024097,0.00008119,0.00010566,-0.00010876,0 .00047510,0.00150112,0.00021393,0.00086189,-0.00022435,-0.00070845,0.0 0024336,-0.00004312,0.00027311,-0.00025014,-0.00037619,0.00001431,0.00 044504,-0.00099078,-0.00045537,-0.00007990,0.00011432,0.00001952,-0.00 005204,0.00002939,-0.00002893,0.00030935,0.00020831,0.00015403,-0.0068 9058,-0.01457583,0.00826494,-0.00473244,-0.00067791,-0.00230752,0.0027 3602,0.00166016,0.00036175,0.00574962,0.00037006,-0.00065711,-0.176345 64,-0.24760324,0.18389621,0.17709308,0.26081621,0.00043275,-0.00040313 ,-0.00072896,-0.00008680,-0.00005061,-0.00005395,0.00012092,0.00049997 ,0.00036406,0.00015418,0.00010443,0.00012194,0.00043622,0.00057207,0.0 0101651,0.00041704,-0.00037140,-0.00018084,-0.00027828,-0.00002501,-0. 00017172,-0.00019452,-0.00006864,-0.00028544,-0.00015337,-0.00001787,0 .00047415,-0.00003585,0.00003939,-0.00000514,0.00004259,0.00005331,-0. 00003789,-0.00010126,0.00004918,-0.00006721,-0.02073422,-0.02465800,0. 00713672,-0.00461814,-0.00257418,-0.00123105,-0.00102596,-0.00173785,0 .00124268,-0.00089984,0.00006203,-0.00149399,0.13429787,0.21793121,-0. 18483234,-0.10777332,-0.18940489,0.17873245\\0.00001022,-0.00001363,-0 .00000860,0.00000372,-0.00000141,-0.00000422,0.00000561,0.00000793,0.0 0000226,-0.00000046,-0.00000216,-0.00001260,0.00001319,0.00000847,0.00 000155,-0.00000701,-0.00000018,0.00000243,-0.00000638,-0.00000783,0.00 000836,0.00000004,-0.00000499,-0.00000067,-0.00000141,-0.00002583,-0.0 0001647,0.00000297,0.00000508,0.00000881,0.00000574,0.00000732,-0.0000 0678,0.00000273,0.00000042,0.00000104,0.00012078,-0.00002149,-0.000058 69,-0.00000852,0.00001622,0.00003022,-0.00001134,0.00001742,0.00001625 ,-0.00008779,0.00003170,0.00003172,0.00000020,0.00002366,-0.00003372,- 0.00004229,-0.00004069,0.00003912\\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 9 minutes 53.8 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:36:08 2013.