Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\AlcoholFunctionalised\JH_AlcoholF unctionalised_freq_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------------------------- JH_AlcoholFunctionalised_freq_631Gdp_ultrafine_scfconver9 --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.4012 1.50895 -0.12136 H 1.32391 1.898 0.30929 H 0.34495 1.77964 -1.17699 H -0.4561 1.9041 0.42156 C -0.90521 -0.56729 -0.60998 H -0.87358 -0.31843 -1.67497 H -0.82899 -1.64846 -0.47012 C 1.57091 -0.5718 -0.74121 H 2.49279 -0.20268 -0.29132 H 1.53608 -1.65948 -0.66819 H 1.52195 -0.26468 -1.78672 C 0.46519 -0.37829 1.45924 H -0.43696 -0.0199 1.9522 H 0.52387 -1.46488 1.53105 H 1.35268 0.07363 1.90234 N 0.40018 0.0097 0.00221 O -2.00468 -0.08661 0.05852 H -2.45697 0.59862 -0.45188 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 0.401195 1.508953 -0.121360 2 1 0 1.323906 1.897998 0.309288 3 1 0 0.344954 1.779644 -1.176991 4 1 0 -0.456095 1.904102 0.421563 5 6 0 -0.905207 -0.567285 -0.609978 6 1 0 -0.873583 -0.318431 -1.674970 7 1 0 -0.828989 -1.648458 -0.470119 8 6 0 1.570912 -0.571798 -0.741210 9 1 0 2.492785 -0.202681 -0.291321 10 1 0 1.536080 -1.659476 -0.668191 11 1 0 1.521950 -0.264677 -1.786717 12 6 0 0.465188 -0.378293 1.459240 13 1 0 -0.436964 -0.019895 1.952203 14 1 0 0.523871 -1.464881 1.531048 15 1 0 1.352682 0.073628 1.902338 16 7 0 0.400183 0.009697 0.002209 17 8 0 -2.004680 -0.086605 0.058517 18 1 0 -2.456967 0.598622 -0.451884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090050 0.000000 3 H 1.091235 1.783642 0.000000 4 H 1.088969 1.783549 1.792357 0.000000 5 C 2.501239 3.448422 2.718912 2.715425 0.000000 6 H 2.716265 3.698486 2.476840 3.083731 1.094137 7 H 3.406498 4.221348 3.691841 3.681688 1.092843 8 C 2.466166 2.695264 2.687407 3.404538 2.479598 9 H 2.708012 2.477874 3.054047 3.693593 3.432321 10 H 3.409682 3.695417 3.674943 4.225567 2.675099 11 H 2.678669 3.018215 2.436459 3.673250 2.714291 12 C 2.462537 2.690964 3.408939 2.671116 2.489049 13 H 2.709160 3.078660 3.693453 2.458656 2.661514 14 H 3.404290 3.666294 4.229944 3.679856 2.726158 15 H 2.657224 2.422181 3.661731 2.969007 3.438105 16 N 1.504340 2.124439 2.127504 2.120811 1.552973 17 O 2.892472 3.883429 3.245019 2.548104 1.373601 18 H 3.017787 4.069737 3.125917 2.543752 1.947381 6 7 8 9 10 6 H 0.000000 7 H 1.795168 0.000000 8 C 2.629003 2.644279 0.000000 9 H 3.641472 3.627178 1.090182 0.000000 10 H 2.935725 2.373374 1.090683 1.783134 0.000000 11 H 2.398740 3.029058 1.090782 1.783977 1.787950 12 C 3.408689 2.647761 2.470233 2.684484 2.704478 13 H 3.665535 2.945088 3.404502 3.694623 3.667096 14 H 3.680459 2.422519 2.656511 2.964928 2.428804 15 H 4.231678 3.654288 2.729935 2.487634 3.105625 16 N 2.131450 2.117412 1.503800 2.123734 2.127401 17 O 2.082811 2.025115 3.695921 4.512544 3.941955 18 H 2.200916 2.774890 4.204450 5.016763 4.592409 11 12 13 14 15 11 H 0.000000 12 C 3.415537 0.000000 13 H 4.228095 1.088733 0.000000 14 H 3.666636 1.090538 1.785654 0.000000 15 H 3.708400 1.090052 1.792782 1.786559 0.000000 16 N 2.129295 1.509205 2.122302 2.127681 2.126460 17 O 3.984183 2.854357 2.459315 3.234434 3.833697 18 H 4.284722 3.625707 3.200408 4.132246 4.509036 16 17 18 16 N 0.000000 17 O 2.407449 0.000000 18 H 2.952345 0.966752 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 0.401195 1.508953 -0.121360 2 1 0 1.323906 1.897998 0.309288 3 1 0 0.344954 1.779644 -1.176991 4 1 0 -0.456095 1.904102 0.421563 5 6 0 -0.905207 -0.567285 -0.609978 6 1 0 -0.873583 -0.318431 -1.674970 7 1 0 -0.828989 -1.648458 -0.470119 8 6 0 1.570912 -0.571798 -0.741210 9 1 0 2.492785 -0.202681 -0.291321 10 1 0 1.536080 -1.659476 -0.668191 11 1 0 1.521950 -0.264677 -1.786717 12 6 0 0.465188 -0.378293 1.459240 13 1 0 -0.436964 -0.019895 1.952203 14 1 0 0.523871 -1.464881 1.531048 15 1 0 1.352682 0.073628 1.902338 16 7 0 0.400183 0.009697 0.002209 17 8 0 -2.004680 -0.086605 0.058517 18 1 0 -2.456967 0.598622 -0.451884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527705 2.6801914 2.6735904 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 284.9012950773 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707230 A.U. after 13 cycles NFock= 13 Conv=0.95D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.35D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 16 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= 3.24D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -19.35130 -14.63750 -10.47075 -10.41271 -10.41093 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17539 -0.92490 -0.91949 Alpha occ. eigenvalues -- -0.90387 -0.80328 -0.73460 -0.70801 -0.69721 Alpha occ. eigenvalues -- -0.66946 -0.63564 -0.60343 -0.59483 -0.58367 Alpha occ. eigenvalues -- -0.57758 -0.57477 -0.57241 -0.52931 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06804 -0.06442 -0.06156 Alpha virt. eigenvalues -- -0.05044 -0.02878 -0.02505 -0.01882 -0.01194 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01064 0.02307 0.03737 Alpha virt. eigenvalues -- 0.04672 0.07488 0.29050 0.29678 0.30074 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37270 0.42195 0.43041 Alpha virt. eigenvalues -- 0.46484 0.53801 0.54791 0.56263 0.58443 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64450 0.66459 0.66779 Alpha virt. eigenvalues -- 0.68398 0.69452 0.70825 0.72210 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75664 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89916 0.99085 1.03819 1.06080 Alpha virt. eigenvalues -- 1.19254 1.26018 1.26822 1.27807 1.30642 Alpha virt. eigenvalues -- 1.31475 1.42938 1.43191 1.55168 1.60222 Alpha virt. eigenvalues -- 1.60798 1.62967 1.63729 1.64977 1.65626 Alpha virt. eigenvalues -- 1.68968 1.69923 1.72331 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86327 1.87873 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91284 1.91724 1.93150 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11112 2.11933 2.14371 2.20436 Alpha virt. eigenvalues -- 2.22422 2.23120 2.27108 2.39908 2.40657 Alpha virt. eigenvalues -- 2.41755 2.44843 2.45106 2.46125 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50534 2.53001 2.63702 2.66909 Alpha virt. eigenvalues -- 2.68468 2.70198 2.73453 2.74441 2.74781 Alpha virt. eigenvalues -- 2.76838 2.81844 2.97624 3.03969 3.04955 Alpha virt. eigenvalues -- 3.06835 3.21019 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28291 3.31121 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98775 4.31196 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942762 0.392160 0.387543 0.386641 -0.033152 -0.005389 2 H 0.392160 0.493689 -0.023188 -0.021885 0.003678 -0.000040 3 H 0.387543 -0.023188 0.514777 -0.023880 -0.002094 0.003613 4 H 0.386641 -0.021885 -0.023880 0.498281 -0.003738 0.000186 5 C -0.033152 0.003678 -0.002094 -0.003738 4.733928 0.386347 6 H -0.005389 -0.000040 0.003613 0.000186 0.386347 0.556282 7 H 0.004592 -0.000144 -0.000034 0.000225 0.402645 -0.033443 8 C -0.042112 -0.002642 -0.003161 0.004100 -0.035584 0.000325 9 H -0.003453 0.002949 -0.000342 -0.000054 0.002799 -0.000068 10 H 0.004072 0.000011 0.000003 -0.000187 -0.002558 -0.000733 11 H -0.003089 -0.000388 0.003267 0.000036 -0.003344 0.003941 12 C -0.046605 -0.003362 0.003936 -0.002801 -0.039801 0.004340 13 H -0.003008 -0.000307 0.000014 0.003214 -0.005796 0.000336 14 H 0.003875 0.000018 -0.000202 0.000042 -0.002219 -0.000023 15 H -0.003238 0.003394 0.000049 -0.000539 0.003543 -0.000158 16 N 0.225045 -0.028518 -0.030479 -0.032504 0.165880 -0.039503 17 O -0.000077 0.000204 -0.000482 0.010579 0.274781 -0.025110 18 H 0.001969 -0.000018 -0.000044 0.000198 -0.025486 -0.011228 7 8 9 10 11 12 1 C 0.004592 -0.042112 -0.003453 0.004072 -0.003089 -0.046605 2 H -0.000144 -0.002642 0.002949 0.000011 -0.000388 -0.003362 3 H -0.000034 -0.003161 -0.000342 0.000003 0.003267 0.003936 4 H 0.000225 0.004100 -0.000054 -0.000187 0.000036 -0.002801 5 C 0.402645 -0.035584 0.002799 -0.002558 -0.003344 -0.039801 6 H -0.033443 0.000325 -0.000068 -0.000733 0.003941 0.004340 7 H 0.530551 -0.000502 -0.000247 0.004630 -0.000398 -0.004799 8 C -0.000502 4.920430 0.391297 0.389735 0.389139 -0.043567 9 H -0.000247 0.391297 0.496940 -0.023140 -0.023207 -0.002436 10 H 0.004630 0.389735 -0.023140 0.501432 -0.023640 -0.003420 11 H -0.000398 0.389139 -0.023207 -0.023640 0.506261 0.003939 12 C -0.004799 -0.043567 -0.002436 -0.003420 0.003939 4.938242 13 H -0.000240 0.003707 0.000007 0.000017 -0.000182 0.389126 14 H 0.003718 -0.002714 -0.000519 0.003255 0.000042 0.389075 15 H -0.000042 -0.003291 0.003099 -0.000321 -0.000009 0.391116 16 N -0.048973 0.232366 -0.027545 -0.029924 -0.029724 0.234242 17 O -0.037694 0.002111 -0.000081 0.000045 0.000026 -0.004468 18 H 0.005452 -0.000083 0.000003 0.000004 -0.000013 0.000024 13 14 15 16 17 18 1 C -0.003008 0.003875 -0.003238 0.225045 -0.000077 0.001969 2 H -0.000307 0.000018 0.003394 -0.028518 0.000204 -0.000018 3 H 0.000014 -0.000202 0.000049 -0.030479 -0.000482 -0.000044 4 H 0.003214 0.000042 -0.000539 -0.032504 0.010579 0.000198 5 C -0.005796 -0.002219 0.003543 0.165880 0.274781 -0.025486 6 H 0.000336 -0.000023 -0.000158 -0.039503 -0.025110 -0.011228 7 H -0.000240 0.003718 -0.000042 -0.048973 -0.037694 0.005452 8 C 0.003707 -0.002714 -0.003291 0.232366 0.002111 -0.000083 9 H 0.000007 -0.000519 0.003099 -0.027545 -0.000081 0.000003 10 H 0.000017 0.003255 -0.000321 -0.029924 0.000045 0.000004 11 H -0.000182 0.000042 -0.000009 -0.029724 0.000026 -0.000013 12 C 0.389126 0.389075 0.391116 0.234242 -0.004468 0.000024 13 H 0.474028 -0.021557 -0.022303 -0.028625 0.011008 -0.000288 14 H -0.021557 0.506177 -0.024010 -0.030275 -0.000240 0.000003 15 H -0.022303 -0.024010 0.505076 -0.029295 0.000073 -0.000005 16 N -0.028625 -0.030275 -0.029295 6.962937 -0.062569 0.000486 17 O 0.011008 -0.000240 0.000073 -0.062569 8.022531 0.297599 18 H -0.000288 0.000003 -0.000005 0.000486 0.297599 0.377002 Mulliken charges: 1 1 C -0.208534 2 H 0.184389 3 H 0.170705 4 H 0.182087 5 C 0.180173 6 H 0.160323 7 H 0.174704 8 C -0.199557 9 H 0.183999 10 H 0.180718 11 H 0.177343 12 C -0.202782 13 H 0.200850 14 H 0.175555 15 H 0.176862 16 N -0.403022 17 O -0.488237 18 H 0.354424 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328647 5 C 0.515200 8 C 0.342502 12 C 0.350485 16 N -0.403022 17 O -0.133813 APT charges: 1 1 C 0.165990 2 H 0.055075 3 H 0.040947 4 H 0.061138 5 C 0.702536 6 H -0.001562 7 H 0.009799 8 C 0.181499 9 H 0.053734 10 H 0.050264 11 H 0.046038 12 C 0.172439 13 H 0.076030 14 H 0.047176 15 H 0.048822 16 N -0.445076 17 O -0.576591 18 H 0.311741 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323150 5 C 0.710774 8 C 0.331534 12 C 0.344467 16 N -0.445076 17 O -0.264849 Electronic spatial extent (au): = 608.5014 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4708 Y= 0.7854 Z= -1.3335 Tot= 2.1350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4150 YY= -30.0491 ZZ= -30.4782 XY= -2.8239 XZ= 3.0479 YZ= -0.3218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2324 YY= -0.4017 ZZ= -0.8308 XY= -2.8239 XZ= 3.0479 YZ= -0.3218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8318 YYY= 1.2177 ZZZ= 0.5308 XYY= -1.6831 XXY= 7.7424 XXZ= -7.8522 XZZ= -0.7873 YZZ= -0.3489 YYZ= -0.6206 XYZ= 1.4781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2739 YYYY= -175.1877 ZZZZ= -176.0015 XXXY= -22.8883 XXXZ= 16.2606 YYYX= -1.3288 YYYZ= -0.9638 ZZZX= 1.9437 ZZZY= -3.3211 XXYY= -82.0835 XXZZ= -82.6942 YYZZ= -62.6101 XXYZ= 1.0172 YYXZ= 1.2689 ZZXY= -1.6027 N-N= 2.849012950773D+02 E-N=-1.231888877368D+03 KE= 2.866401358283D+02 Exact polarizability: 53.745 -1.468 50.344 0.266 -0.353 49.983 Approx polarizability: 71.851 -1.918 68.331 -0.501 -0.623 68.197 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8904 -4.6962 -0.0012 0.0005 0.0006 2.4469 Low frequencies --- 131.0428 213.4557 255.6207 Diagonal vibrational polarizability: 22.9938562 20.7475513 9.5383635 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 -- 131.0425 213.4555 255.6206 Red. masses -- 2.1489 1.1243 2.6251 Frc consts -- 0.0217 0.0302 0.1011 IR Inten -- 5.0754 3.3688 28.8162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.04 -0.04 -0.01 0.02 0.11 0.04 0.08 2 1 -0.03 0.00 -0.16 -0.17 0.03 0.27 0.27 -0.06 -0.17 3 1 -0.33 -0.03 0.05 0.22 0.00 0.01 -0.17 0.08 0.11 4 1 -0.01 -0.08 0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 5 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 0.02 0.00 6 1 0.10 -0.38 0.03 0.02 -0.08 0.01 0.10 0.03 0.01 7 1 -0.09 -0.07 0.38 -0.02 -0.02 0.07 0.04 0.02 0.01 8 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 9 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 0.05 -0.26 10 1 -0.04 0.03 -0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 11 1 0.03 0.20 0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 12 6 0.10 -0.04 0.02 0.04 -0.02 0.00 0.11 0.08 0.06 13 1 0.02 -0.23 0.03 0.18 0.22 0.10 0.19 0.19 0.14 14 1 0.34 -0.02 0.01 -0.25 -0.04 0.00 0.00 0.08 0.11 15 1 0.00 0.15 0.03 0.20 -0.27 -0.09 0.20 0.00 -0.04 16 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.06 17 8 -0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 -0.14 -0.15 18 1 0.11 0.09 -0.32 -0.03 -0.05 -0.13 0.20 0.26 0.07 4 5 6 A A A Frequencies -- 267.8955 287.2164 341.8928 Red. masses -- 1.0730 1.1472 1.5409 Frc consts -- 0.0454 0.0558 0.1061 IR Inten -- 1.4207 0.0210 51.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 2 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 3 1 -0.17 -0.02 0.00 0.48 0.03 0.00 0.08 -0.11 -0.10 4 1 0.09 0.00 0.13 -0.18 -0.01 -0.32 -0.14 -0.04 -0.21 5 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 -0.07 0.04 -0.01 6 1 -0.02 0.07 -0.01 0.00 -0.01 0.01 -0.04 0.11 0.00 7 1 -0.03 0.01 -0.06 0.01 0.01 0.04 -0.14 0.04 -0.06 8 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 9 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 0.02 0.01 0.20 10 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 11 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 12 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.09 -0.04 -0.01 13 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 0.13 -0.05 0.08 14 1 0.28 -0.01 -0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 15 1 -0.22 0.22 0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 16 7 0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 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 0.59 0.38 7 8 9 A A A Frequencies -- 355.2378 392.7565 433.5754 Red. masses -- 2.1975 1.6697 2.5018 Frc consts -- 0.1634 0.1517 0.2771 IR Inten -- 4.2483 27.5503 3.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 2 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 3 1 0.27 -0.03 -0.06 -0.02 0.03 0.07 0.02 0.28 0.25 4 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 5 6 -0.05 -0.11 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 6 1 -0.07 -0.35 0.05 0.06 -0.04 -0.01 -0.20 -0.15 -0.06 7 1 -0.03 -0.07 0.36 -0.01 -0.03 0.01 -0.13 -0.06 0.05 8 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 9 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 10 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 11 1 -0.01 0.24 -0.03 -0.12 0.04 -0.08 0.29 -0.09 0.01 12 6 -0.13 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 13 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 14 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 15 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 16 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.13 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 0.31 -0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7169 551.7542 736.3541 Red. masses -- 2.1535 3.0576 4.1988 Frc consts -- 0.2555 0.5484 1.3414 IR Inten -- 6.2775 2.2778 22.0511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.02 -0.06 0.01 -0.01 0.01 0.26 -0.02 2 1 -0.06 0.18 0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 3 1 -0.05 0.25 0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 4 1 -0.06 0.07 0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 5 6 0.04 -0.05 0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 6 1 -0.02 -0.31 0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 7 1 0.11 0.00 0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 8 6 -0.02 -0.11 0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 9 1 0.02 -0.20 0.06 0.26 -0.15 -0.20 0.17 -0.12 -0.15 10 1 -0.22 -0.09 0.26 0.12 -0.10 -0.13 0.02 -0.05 -0.07 11 1 0.09 -0.30 0.00 0.10 -0.08 -0.12 0.03 -0.06 -0.06 12 6 -0.02 -0.07 -0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 13 1 -0.03 -0.16 -0.09 -0.16 0.05 -0.19 0.02 -0.06 0.25 14 1 -0.05 -0.08 -0.34 -0.20 -0.02 0.03 0.02 -0.07 0.23 15 1 -0.03 -0.18 -0.01 -0.14 -0.10 0.29 0.03 -0.07 0.24 16 7 0.02 0.12 -0.06 0.20 0.02 0.02 0.03 0.01 0.01 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 -- 838.2957 931.4697 982.3890 Red. masses -- 3.2739 2.4731 2.3495 Frc consts -- 1.3555 1.2643 1.3360 IR Inten -- 95.9565 22.4370 11.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.03 0.01 -0.18 -0.02 -0.05 -0.10 0.06 2 1 0.07 -0.25 0.07 -0.03 -0.17 0.06 0.07 -0.20 -0.09 3 1 0.10 0.26 0.00 -0.03 0.09 0.05 0.12 -0.36 -0.01 4 1 0.06 0.29 0.02 0.01 -0.28 0.07 0.07 0.38 -0.10 5 6 0.17 0.09 0.11 0.01 0.09 -0.05 -0.05 -0.01 -0.03 6 1 0.10 0.04 0.09 -0.16 -0.38 -0.17 0.01 -0.05 -0.04 7 1 0.06 0.06 -0.01 0.17 0.16 0.40 0.03 0.01 0.07 8 6 0.12 -0.10 -0.12 -0.02 0.04 -0.03 0.17 -0.05 -0.07 9 1 -0.13 0.14 0.18 -0.04 -0.04 0.09 0.30 -0.18 -0.22 10 1 0.32 -0.10 -0.09 -0.20 0.07 0.21 -0.10 -0.03 -0.03 11 1 0.32 -0.06 -0.12 0.24 -0.18 -0.11 -0.06 -0.07 -0.06 12 6 -0.03 -0.05 0.12 0.01 -0.03 0.19 -0.05 0.07 -0.06 13 1 0.07 -0.03 0.29 -0.01 -0.08 0.20 0.08 -0.16 0.34 14 1 0.10 -0.04 0.21 0.01 -0.04 -0.04 0.10 0.06 -0.36 15 1 0.06 0.10 -0.22 0.04 -0.08 0.17 0.07 -0.06 -0.16 16 7 -0.23 -0.08 -0.09 0.00 0.15 -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 0.00 0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1032.7150 1075.1470 1122.2364 Red. masses -- 1.2959 1.1952 1.4479 Frc consts -- 0.8143 0.8140 1.0744 IR Inten -- 20.0700 0.3300 37.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 -0.04 0.01 0.07 0.01 0.00 -0.01 2 1 -0.03 0.29 -0.07 0.07 -0.02 -0.15 0.00 -0.01 0.00 3 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 -0.01 0.05 0.00 4 1 -0.08 -0.05 -0.08 0.01 0.37 -0.13 0.00 -0.07 0.01 5 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 -0.03 -0.03 6 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 -0.11 -0.02 -0.03 7 1 0.02 0.16 0.43 0.00 0.01 0.04 0.10 -0.03 -0.09 8 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 0.07 0.06 9 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 0.34 -0.25 -0.28 10 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 -0.35 0.08 0.02 11 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 -0.29 -0.07 0.04 12 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 -0.07 -0.06 0.01 13 1 0.06 0.07 0.06 -0.03 0.20 -0.34 0.10 0.09 0.21 14 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 0.17 -0.03 0.26 15 1 0.01 0.13 -0.27 -0.09 0.15 0.03 0.04 0.16 -0.45 16 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.02 -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 -0.03 0.00 0.03 0.16 0.02 -0.18 19 20 21 A A A Frequencies -- 1132.5212 1183.9803 1219.1784 Red. masses -- 1.2687 3.3478 1.2608 Frc consts -- 0.9587 2.7650 1.1041 IR Inten -- 6.7762 90.7791 8.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 2 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 3 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 4 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 5 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.03 -0.04 0.00 6 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 7 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 8 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 9 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 10 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 11 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.21 -0.22 -0.15 12 6 -0.05 0.00 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 13 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 14 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 15 1 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 16 7 -0.02 0.05 0.00 -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 0.26 -0.01 -0.23 0.04 0.12 -0.04 -0.30 0.03 0.29 22 23 24 A A A Frequencies -- 1275.8959 1289.2065 1329.5350 Red. masses -- 2.0434 1.8701 1.7321 Frc consts -- 1.9599 1.8313 1.8040 IR Inten -- 6.0030 1.5360 19.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.09 -0.09 -0.02 -0.04 0.00 -0.04 0.06 2 1 0.13 -0.05 -0.22 0.02 -0.34 0.03 0.04 0.10 -0.14 3 1 0.16 -0.36 -0.03 0.22 0.20 0.00 0.01 -0.15 0.02 4 1 -0.05 0.35 -0.12 0.14 0.20 0.15 -0.05 0.10 -0.13 5 6 0.00 0.04 0.04 -0.01 -0.03 -0.04 0.01 -0.09 0.06 6 1 -0.15 0.00 0.03 0.13 0.05 -0.01 0.47 0.24 0.15 7 1 -0.21 0.02 0.02 0.13 0.00 0.05 -0.25 -0.14 -0.16 8 6 -0.05 0.04 0.03 -0.08 -0.04 -0.05 0.00 -0.06 0.05 9 1 -0.01 -0.03 0.01 -0.26 0.15 0.18 0.02 0.17 -0.16 10 1 -0.03 0.03 0.01 0.28 -0.04 0.09 0.09 -0.07 -0.22 11 1 0.02 -0.06 -0.01 0.28 0.11 -0.02 -0.10 0.16 0.12 12 6 -0.07 0.09 0.06 -0.09 -0.04 -0.02 -0.01 -0.05 0.04 13 1 -0.04 -0.22 0.33 0.12 0.11 0.24 0.02 0.12 -0.05 14 1 0.16 0.07 -0.43 0.24 -0.01 0.17 0.02 -0.04 0.09 15 1 0.18 -0.24 -0.09 0.02 0.08 -0.35 -0.02 0.12 -0.11 16 7 0.12 -0.13 -0.12 0.16 0.07 0.07 0.00 0.13 -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 -0.33 0.07 0.34 25 26 27 A A A Frequencies -- 1397.1176 1432.9098 1444.7704 Red. masses -- 1.1764 1.1981 1.1431 Frc consts -- 1.3529 1.4494 1.4058 IR Inten -- 17.2066 3.0388 6.6472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 2 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 3 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 4 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 5 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 6 1 -0.38 0.08 0.07 0.58 0.17 0.04 -0.04 -0.01 0.00 7 1 0.62 -0.06 -0.18 0.59 0.09 0.23 0.06 0.00 0.00 8 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 9 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.00 0.05 10 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 11 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 13 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 14 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.34 15 1 0.03 -0.05 -0.01 0.00 -0.09 0.09 0.14 0.09 -0.33 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 -0.40 0.15 0.43 0.10 0.00 -0.08 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1451.9222 1486.1215 1495.8714 Red. masses -- 1.1446 1.0445 1.0606 Frc consts -- 1.4216 1.3591 1.3983 IR Inten -- 9.2178 0.1084 5.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 2 1 0.06 -0.20 0.07 -0.13 -0.08 0.37 -0.02 0.01 0.05 3 1 -0.02 -0.18 -0.06 -0.31 -0.18 -0.05 -0.21 0.13 0.06 4 1 -0.07 -0.21 0.06 0.10 0.14 0.02 -0.03 0.17 -0.20 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 1 -0.06 -0.04 -0.01 0.00 0.02 0.00 -0.01 -0.10 -0.01 7 1 -0.10 0.00 -0.02 0.01 0.00 0.02 -0.03 -0.01 -0.10 8 6 -0.06 0.03 0.03 0.00 -0.02 0.02 -0.05 -0.01 -0.01 9 1 0.21 -0.22 -0.29 0.00 0.28 -0.21 0.20 -0.23 -0.31 10 1 0.37 -0.01 -0.20 -0.24 -0.01 -0.04 0.22 0.02 0.45 11 1 0.37 -0.19 -0.06 0.22 0.08 0.03 0.23 0.44 0.11 12 6 0.01 -0.02 0.05 -0.03 0.03 0.00 0.02 0.01 -0.02 13 1 -0.12 0.12 -0.29 -0.15 -0.02 -0.21 0.00 -0.23 0.14 14 1 -0.02 -0.03 -0.28 0.34 0.05 0.20 -0.21 0.01 0.15 15 1 0.08 0.14 -0.28 0.22 -0.41 -0.03 -0.02 0.04 0.02 16 7 -0.02 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 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2648 1503.6079 1513.5462 Red. masses -- 1.1034 1.0839 1.0897 Frc consts -- 1.4651 1.4439 1.4708 IR Inten -- 3.4504 1.2036 25.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 2 1 -0.08 0.06 0.11 -0.18 0.34 0.01 0.13 0.06 -0.36 3 1 -0.27 0.17 0.07 0.30 -0.02 -0.03 0.20 0.26 0.07 4 1 0.02 0.28 -0.21 0.26 0.09 0.34 -0.14 -0.13 -0.12 5 6 0.04 0.00 0.00 0.03 0.00 0.01 0.04 -0.03 -0.03 6 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 -0.20 0.32 0.05 7 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 -0.18 0.01 0.32 8 6 -0.03 0.03 0.03 -0.02 0.01 0.03 -0.01 0.01 0.00 9 1 0.05 -0.15 -0.01 0.04 0.13 -0.21 0.05 -0.14 0.00 10 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 0.17 0.00 0.01 11 1 0.07 -0.29 -0.07 0.28 -0.19 -0.05 0.00 -0.02 -0.01 12 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 -0.01 0.03 -0.01 13 1 0.24 0.31 0.20 -0.01 -0.32 0.18 -0.14 -0.13 -0.16 14 1 0.27 0.01 -0.01 -0.27 0.02 0.22 0.19 0.04 0.30 15 1 -0.19 -0.05 0.37 -0.02 0.04 0.01 0.19 -0.36 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 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 -- 1521.4157 1530.2127 1540.4558 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5002 IR Inten -- 32.9393 17.1979 51.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 2 1 0.17 -0.06 -0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 3 1 0.06 0.23 0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 4 1 -0.19 -0.12 -0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 5 6 0.00 0.00 -0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 6 1 -0.09 0.04 0.01 -0.12 0.45 0.07 -0.09 0.33 0.06 7 1 0.09 0.01 0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 8 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.00 0.40 -0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 10 1 -0.39 0.00 -0.04 -0.06 -0.01 -0.11 0.03 0.01 0.29 11 1 0.40 0.08 0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 12 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 13 1 0.11 0.17 0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 14 1 0.01 -0.02 -0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 15 1 -0.12 0.13 0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 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 0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.4535 3085.3497 3088.6032 Red. masses -- 1.0557 1.0316 1.0312 Frc consts -- 5.8795 5.7859 5.7959 IR Inten -- 8.9718 1.8243 2.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 2 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 3 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 4 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 5 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.19 0.75 0.00 -0.03 0.12 0.00 -0.01 0.06 7 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 8 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 9 1 0.09 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 10 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 11 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.04 0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 14 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.35 0.02 15 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 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 -- 3094.6847 3146.8763 3181.9581 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5068 6.6123 IR Inten -- 1.2619 4.2617 0.0208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 2 1 -0.21 -0.09 -0.10 0.03 0.01 0.01 0.45 0.18 0.20 3 1 0.02 -0.07 0.30 0.00 0.00 0.02 0.02 -0.12 0.50 4 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.11 0.04 0.05 5 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 6 1 0.00 -0.03 0.12 0.01 0.14 -0.58 0.00 0.00 0.00 7 1 0.00 0.08 -0.01 -0.05 0.78 -0.11 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 9 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.16 -0.07 -0.07 10 1 0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 0.33 -0.02 11 1 0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 0.14 -0.47 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 13 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 15 1 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -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 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4998 3186.2420 3189.6302 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6236 6.6315 6.6428 IR Inten -- 1.1331 0.5011 0.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 2 1 -0.33 -0.13 -0.15 0.12 0.05 0.06 0.15 0.06 0.07 3 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 4 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 8 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 9 1 0.19 0.07 0.10 0.54 0.22 0.27 0.38 0.15 0.19 10 1 0.03 0.64 -0.05 0.00 0.14 -0.02 0.01 0.32 -0.03 11 1 -0.03 0.12 -0.41 0.02 -0.13 0.42 0.00 -0.03 0.09 12 6 0.01 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 13 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 14 1 0.01 -0.10 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 15 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 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 -- 3198.9876 3206.1702 3824.8285 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7124 9.2037 IR Inten -- 0.1531 0.3584 105.1954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 2 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 3 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 4 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 13 1 -0.18 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 14 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 15 1 -0.06 -0.04 -0.03 0.33 0.18 0.17 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 0.03 -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 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 396.40505 673.36281 675.02531 X 0.99973 -0.01430 0.01859 Y 0.02111 0.89405 -0.44747 Z -0.01022 0.44774 0.89411 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12831 Rotational constants (GHZ): 4.55277 2.68019 2.67359 Zero-point vibrational energy 443273.8 (Joules/Mol) 105.94497 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.54 307.11 367.78 385.44 413.24 (Kelvin) 491.91 511.11 565.09 623.82 645.60 793.85 1059.45 1206.12 1340.18 1413.44 1485.84 1546.89 1614.65 1629.44 1703.48 1754.12 1835.73 1854.88 1912.90 2010.14 2061.64 2078.70 2088.99 2138.19 2152.22 2159.98 2163.35 2177.65 2188.98 2201.63 2216.37 4423.45 4439.12 4443.81 4452.56 4527.65 4578.12 4581.78 4584.29 4589.16 4602.62 4612.96 5503.07 Zero-point correction= 0.168834 (Hartree/Particle) Thermal correction to Energy= 0.176524 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138220 Sum of electronic and zero-point Energies= -289.225873 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217239 Sum of electronic and thermal Free Energies= -289.256487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.606 82.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.644 16.508 Vibration 1 0.612 1.922 2.931 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.592 1.203 Vibration 7 0.731 1.565 1.143 Vibration 8 0.760 1.486 0.990 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.265076D-63 -63.576629 -146.390598 Total V=0 0.120638D+15 14.081484 32.423816 Vib (Bot) 0.519023D-76 -76.284813 -175.652274 Vib (Bot) 1 0.155531D+01 0.191817 0.441676 Vib (Bot) 2 0.929183D+00 -0.031899 -0.073449 Vib (Bot) 3 0.761469D+00 -0.118348 -0.272506 Vib (Bot) 4 0.722178D+00 -0.141356 -0.325484 Vib (Bot) 5 0.666823D+00 -0.175990 -0.405231 Vib (Bot) 6 0.542458D+00 -0.265634 -0.611645 Vib (Bot) 7 0.517595D+00 -0.286010 -0.658563 Vib (Bot) 8 0.456202D+00 -0.340843 -0.784820 Vib (Bot) 9 0.400742D+00 -0.397136 -0.914438 Vib (Bot) 10 0.382570D+00 -0.417289 -0.960843 Vib (Bot) 11 0.283946D+00 -0.546765 -1.258973 Vib (V=0) 0.236211D+02 1.373300 3.162140 Vib (V=0) 1 0.213371D+01 0.329134 0.757860 Vib (V=0) 2 0.155517D+01 0.191778 0.441584 Vib (V=0) 3 0.141095D+01 0.149512 0.344265 Vib (V=0) 4 0.137837D+01 0.139367 0.320904 Vib (V=0) 5 0.133346D+01 0.124979 0.287776 Vib (V=0) 6 0.123774D+01 0.092630 0.213287 Vib (V=0) 7 0.121966D+01 0.086237 0.198569 Vib (V=0) 8 0.117685D+01 0.070720 0.162838 Vib (V=0) 9 0.114078D+01 0.057200 0.131709 Vib (V=0) 10 0.112957D+01 0.052914 0.121838 Vib (V=0) 11 0.107500D+01 0.031408 0.072321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151950D+06 5.181701 11.931307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002822 -0.000010015 0.000011906 2 1 0.000000600 0.000002013 -0.000000586 3 1 -0.000000225 0.000003901 -0.000002702 4 1 -0.000002606 0.000004984 -0.000005775 5 6 0.000070377 0.000035445 0.000043100 6 1 -0.000005310 -0.000013393 -0.000011467 7 1 -0.000005021 -0.000008880 -0.000012089 8 6 -0.000003886 0.000007946 0.000011150 9 1 0.000001236 -0.000001207 -0.000002813 10 1 0.000003552 -0.000003662 -0.000002999 11 1 0.000001106 -0.000002208 -0.000003656 12 6 0.000003901 0.000005456 0.000002109 13 1 0.000001325 -0.000005719 0.000001994 14 1 0.000000841 -0.000000381 0.000001813 15 1 0.000001823 0.000002484 0.000000707 16 7 -0.000060918 -0.000020688 -0.000035708 17 8 -0.000007010 -0.000005260 0.000005888 18 1 -0.000002607 0.000009185 -0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070377 RMS 0.000016659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00121 0.00272 0.00290 0.00329 0.00579 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01741 Eigenvalues --- 0.04720 0.05464 0.06017 0.06269 0.06375 Eigenvalues --- 0.06511 0.06745 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11006 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13416 0.16537 0.19481 0.19821 Eigenvalues --- 0.21602 0.25281 0.41593 0.42434 0.44408 Eigenvalues --- 0.50148 0.62233 0.67054 0.68262 0.77022 Eigenvalues --- 0.78042 0.82661 0.87220 0.90533 0.92431 Eigenvalues --- 0.93059 0.96066 1.12691 Angle between quadratic step and forces= 75.53 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000005 0.000002 -0.000003 0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75815 0.00000 0.00000 -0.00007 -0.00006 0.75809 Y1 2.85151 -0.00001 0.00000 -0.00006 -0.00006 2.85145 Z1 -0.22934 0.00001 0.00000 0.00000 0.00000 -0.22933 X2 2.50182 0.00000 0.00000 -0.00021 -0.00020 2.50162 Y2 3.58670 0.00000 0.00000 -0.00012 -0.00013 3.58657 Z2 0.58447 0.00000 0.00000 0.00036 0.00035 0.58482 X3 0.65187 0.00000 0.00000 0.00036 0.00036 0.65223 Y3 3.36304 0.00000 0.00000 0.00001 0.00001 3.36305 Z3 -2.22419 0.00000 0.00000 -0.00001 -0.00001 -2.22420 X4 -0.86189 0.00000 0.00000 -0.00027 -0.00026 -0.86215 Y4 3.59823 0.00000 0.00000 0.00003 0.00004 3.59827 Z4 0.79664 -0.00001 0.00000 -0.00038 -0.00037 0.79627 X5 -1.71059 0.00007 0.00000 0.00017 0.00015 -1.71045 Y5 -1.07201 0.00004 0.00000 0.00006 0.00007 -1.07194 Z5 -1.15269 0.00004 0.00000 0.00012 0.00013 -1.15256 X6 -1.65083 -0.00001 0.00000 0.00001 -0.00001 -1.65084 Y6 -0.60175 -0.00001 0.00000 -0.00033 -0.00032 -0.60206 Z6 -3.16523 -0.00001 0.00000 -0.00001 0.00000 -3.16524 X7 -1.56656 -0.00001 0.00000 -0.00015 -0.00018 -1.56674 Y7 -3.11513 -0.00001 0.00000 0.00000 0.00001 -3.11512 Z7 -0.88840 -0.00001 0.00000 0.00004 0.00004 -0.88835 X8 2.96859 0.00000 0.00000 -0.00008 -0.00010 2.96849 Y8 -1.08054 0.00001 0.00000 0.00000 -0.00001 -1.08056 Z8 -1.40068 0.00001 0.00000 -0.00002 -0.00003 -1.40071 X9 4.71068 0.00000 0.00000 -0.00012 -0.00013 4.71055 Y9 -0.38301 0.00000 0.00000 0.00015 0.00013 -0.38289 Z9 -0.55052 0.00000 0.00000 -0.00008 -0.00009 -0.55060 X10 2.90277 0.00000 0.00000 0.00010 0.00007 2.90284 Y10 -3.13596 0.00000 0.00000 -0.00001 -0.00003 -3.13598 Z10 -1.26270 0.00000 0.00000 0.00003 0.00002 -1.26268 X11 2.87607 0.00000 0.00000 -0.00011 -0.00013 2.87594 Y11 -0.50017 0.00000 0.00000 -0.00013 -0.00014 -0.50031 Z11 -3.37641 0.00000 0.00000 -0.00007 -0.00007 -3.37648 X12 0.87908 0.00000 0.00000 0.00002 0.00002 0.87910 Y12 -0.71487 0.00001 0.00000 -0.00006 -0.00006 -0.71493 Z12 2.75756 0.00000 0.00000 -0.00001 -0.00001 2.75755 X13 -0.82574 0.00000 0.00000 -0.00021 -0.00021 -0.82595 Y13 -0.03760 -0.00001 0.00000 -0.00066 -0.00065 -0.03825 Z13 3.68913 0.00000 0.00000 -0.00001 -0.00001 3.68912 X14 0.98997 0.00000 0.00000 0.00069 0.00067 0.99065 Y14 -2.76822 0.00000 0.00000 -0.00002 -0.00002 -2.76825 Z14 2.89326 0.00000 0.00000 -0.00002 -0.00002 2.89324 X15 2.55620 0.00000 0.00000 -0.00026 -0.00026 2.55594 Y15 0.13914 0.00000 0.00000 0.00050 0.00049 0.13963 Z15 3.59490 0.00000 0.00000 -0.00001 -0.00002 3.59488 X16 0.75624 -0.00006 0.00000 -0.00018 -0.00019 0.75605 Y16 0.01832 -0.00002 0.00000 -0.00009 -0.00009 0.01824 Z16 0.00417 -0.00004 0.00000 -0.00007 -0.00007 0.00410 X17 -3.78830 -0.00001 0.00000 0.00004 0.00003 -3.78827 Y17 -0.16366 -0.00001 0.00000 0.00015 0.00018 -0.16348 Z17 0.11058 0.00001 0.00000 0.00000 0.00001 0.11059 X18 -4.64299 0.00000 0.00000 0.00043 0.00042 -4.64257 Y18 1.13123 0.00001 0.00000 0.00054 0.00057 1.13180 Z18 -0.85394 0.00000 0.00000 0.00013 0.00015 -0.85379 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.483545D-08 Optimization completed. -- Stationary point found. 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 12 minutes 51.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 18 12:50:39 2013.