Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83534/Gau-10664.inp" -scrdir="/home/scan-user-1/run/83534/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10669. 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: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770636.cx1b/rwf -------------------------------------------------------------------- # 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; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.40009 0.00968 -0.0022 C -1.57093 -0.57045 0.74215 H -1.53623 -1.65826 0.67096 H -1.52198 -0.26162 1.78715 H -2.49275 -0.20198 0.29162 C -0.46517 -0.38078 -1.4586 H 0.43713 -0.02356 -1.95215 H -0.52423 -1.46747 -1.52855 H -1.35249 0.07071 -1.9025 C -0.4011 1.50915 0.11878 H -0.34514 1.78167 1.17397 H 0.45636 1.90338 -0.42455 H -1.32369 1.89748 -0.31277 C 0.90506 -0.56626 0.61091 H 0.87351 -0.31577 1.67554 H 0.82894 -1.6477 0.47297 O 2.00466 -0.08676 -0.05832 H 2.45676 0.59953 0.45083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400089 0.009675 -0.002197 2 6 0 -1.570930 -0.570454 0.742147 3 1 0 -1.536234 -1.658263 0.670956 4 1 0 -1.521976 -0.261620 1.787153 5 1 0 -2.492745 -0.201984 0.291617 6 6 0 -0.465171 -0.380778 -1.458600 7 1 0 0.437127 -0.023560 -1.952146 8 1 0 -0.524231 -1.467467 -1.528554 9 1 0 -1.352490 0.070705 -1.902495 10 6 0 -0.401095 1.509152 0.118781 11 1 0 -0.345136 1.781672 1.173965 12 1 0 0.456357 1.903382 -0.424554 13 1 0 -1.323689 1.897475 -0.312766 14 6 0 0.905061 -0.566257 0.610913 15 1 0 0.873509 -0.315767 1.675542 16 1 0 0.828939 -1.647697 0.472966 17 8 0 2.004655 -0.086763 -0.058322 18 1 0 2.456761 0.599527 0.450826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503817 0.000000 3 H 2.127435 1.090688 0.000000 4 H 2.129320 1.090785 1.787935 0.000000 5 H 2.123755 1.090179 1.783132 1.783978 0.000000 6 C 1.509238 2.470216 2.704469 3.415545 2.684452 7 H 2.122342 3.404497 3.667025 4.228134 3.694653 8 H 2.127704 2.656369 2.428662 3.666534 2.964712 9 H 2.126482 2.730006 3.105760 3.708459 2.487703 10 C 1.504350 2.466143 3.409686 2.678707 2.707925 11 H 2.127522 2.687291 3.674899 2.436390 3.053793 12 H 2.120852 3.404548 4.225621 3.673239 3.693598 13 H 2.124448 2.695300 3.695424 3.018388 2.477842 14 C 1.552745 2.479470 2.675071 2.714195 3.432161 15 H 2.131378 2.628949 2.935703 2.398695 3.641409 16 H 2.117350 2.644292 2.373469 3.029042 3.627197 17 O 2.407331 3.695878 3.941999 3.984154 4.512465 18 H 2.952075 4.204286 4.592394 4.284588 5.016510 6 7 8 9 10 6 C 0.000000 7 H 1.088730 0.000000 8 H 1.090539 1.785639 0.000000 9 H 1.090053 1.792786 1.786566 0.000000 10 C 2.462534 2.709347 3.404282 2.657036 0.000000 11 H 3.408958 3.693693 4.229963 3.661526 1.091243 12 H 2.671302 2.459067 3.680080 2.968997 1.088969 13 H 2.690804 3.078704 3.666075 2.421809 1.090049 14 C 2.488940 2.661344 2.726238 3.437947 2.501112 15 H 3.408685 3.665506 3.680533 4.231640 2.716330 16 H 2.647782 2.944912 2.422733 3.654361 3.406483 17 O 2.854341 2.459209 3.234685 3.833561 2.892394 18 H 3.625547 3.200224 4.132399 4.508677 3.017451 11 12 13 14 15 11 H 0.000000 12 H 1.792336 0.000000 13 H 1.783633 1.783563 0.000000 14 C 2.718969 2.715261 3.448258 0.000000 15 H 2.477080 3.083673 3.698579 1.094155 0.000000 16 H 3.691940 3.681647 4.221306 1.092857 1.795052 17 O 3.245165 2.547946 3.883274 1.373644 2.082839 18 H 3.125864 2.543215 4.069342 1.947422 2.200995 16 17 18 16 H 0.000000 17 O 2.025115 0.000000 18 H 2.774943 0.966760 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400089 0.009675 0.002197 2 6 0 1.570930 -0.570454 -0.742147 3 1 0 1.536234 -1.658263 -0.670956 4 1 0 1.521976 -0.261620 -1.787153 5 1 0 2.492745 -0.201984 -0.291617 6 6 0 0.465171 -0.380778 1.458600 7 1 0 -0.437127 -0.023560 1.952146 8 1 0 0.524231 -1.467467 1.528554 9 1 0 1.352490 0.070705 1.902495 10 6 0 0.401095 1.509152 -0.118781 11 1 0 0.345136 1.781672 -1.173965 12 1 0 -0.456357 1.903382 0.424554 13 1 0 1.323689 1.897475 0.312766 14 6 0 -0.905061 -0.566257 -0.610913 15 1 0 -0.873509 -0.315767 -1.675542 16 1 0 -0.828939 -1.647697 -0.472966 17 8 0 -2.004655 -0.086763 0.058322 18 1 0 -2.456761 0.599527 -0.450826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528434 2.6802998 2.6737169 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 284.9050099105 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) = -289.394707236 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 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= 3.27D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43198 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962886 0.232367 -0.029920 -0.029723 -0.027542 0.234241 2 C 0.232367 4.920457 0.389734 0.389137 0.391297 -0.043568 3 H -0.029920 0.389734 0.501421 -0.023641 -0.023139 -0.003422 4 H -0.029723 0.389137 -0.023641 0.506251 -0.023206 0.003939 5 H -0.027542 0.391297 -0.023139 -0.023206 0.496932 -0.002435 6 C 0.234241 -0.043568 -0.003422 0.003939 -0.002435 4.938281 7 H -0.028623 0.003707 0.000017 -0.000182 0.000007 0.389122 8 H -0.030275 -0.002715 0.003256 0.000042 -0.000520 0.389073 9 H -0.029292 -0.003290 -0.000320 -0.000009 0.003097 0.391114 10 C 0.225054 -0.042113 0.004072 -0.003090 -0.003453 -0.046607 11 H -0.030478 -0.003162 0.000004 0.003267 -0.000342 0.003936 12 H -0.032505 0.004100 -0.000187 0.000036 -0.000054 -0.002799 13 H -0.028515 -0.002642 0.000011 -0.000388 0.002948 -0.003365 14 C 0.165877 -0.035587 -0.002557 -0.003344 0.002799 -0.039805 15 H -0.039511 0.000324 -0.000733 0.003941 -0.000068 0.004341 16 H -0.048969 -0.000503 0.004629 -0.000398 -0.000247 -0.004801 17 O -0.062571 0.002112 0.000045 0.000026 -0.000081 -0.004475 18 H 0.000484 -0.000083 0.000004 -0.000013 0.000003 0.000025 7 8 9 10 11 12 1 N -0.028623 -0.030275 -0.029292 0.225054 -0.030478 -0.032505 2 C 0.003707 -0.002715 -0.003290 -0.042113 -0.003162 0.004100 3 H 0.000017 0.003256 -0.000320 0.004072 0.000004 -0.000187 4 H -0.000182 0.000042 -0.000009 -0.003090 0.003267 0.000036 5 H 0.000007 -0.000520 0.003097 -0.003453 -0.000342 -0.000054 6 C 0.389122 0.389073 0.391114 -0.046607 0.003936 -0.002799 7 H 0.474006 -0.021558 -0.022301 -0.003006 0.000014 0.003211 8 H -0.021558 0.506169 -0.024009 0.003874 -0.000202 0.000042 9 H -0.022301 -0.024009 0.505071 -0.003240 0.000049 -0.000539 10 C -0.003006 0.003874 -0.003240 4.942799 0.387539 0.386633 11 H 0.000014 -0.000202 0.000049 0.387539 0.514769 -0.023882 12 H 0.003211 0.000042 -0.000539 0.386633 -0.023882 0.498280 13 H -0.000307 0.000018 0.003395 0.392160 -0.023187 -0.021881 14 C -0.005796 -0.002217 0.003543 -0.033160 -0.002092 -0.003738 15 H 0.000336 -0.000023 -0.000158 -0.005391 0.003612 0.000187 16 H -0.000241 0.003717 -0.000042 0.004593 -0.000034 0.000225 17 O 0.011015 -0.000240 0.000073 -0.000086 -0.000482 0.010584 18 H -0.000288 0.000003 -0.000005 0.001972 -0.000044 0.000198 13 14 15 16 17 18 1 N -0.028515 0.165877 -0.039511 -0.048969 -0.062571 0.000484 2 C -0.002642 -0.035587 0.000324 -0.000503 0.002112 -0.000083 3 H 0.000011 -0.002557 -0.000733 0.004629 0.000045 0.000004 4 H -0.000388 -0.003344 0.003941 -0.000398 0.000026 -0.000013 5 H 0.002948 0.002799 -0.000068 -0.000247 -0.000081 0.000003 6 C -0.003365 -0.039805 0.004341 -0.004801 -0.004475 0.000025 7 H -0.000307 -0.005796 0.000336 -0.000241 0.011015 -0.000288 8 H 0.000018 -0.002217 -0.000023 0.003717 -0.000240 0.000003 9 H 0.003395 0.003543 -0.000158 -0.000042 0.000073 -0.000005 10 C 0.392160 -0.033160 -0.005391 0.004593 -0.000086 0.001972 11 H -0.023187 -0.002092 0.003612 -0.000034 -0.000482 -0.000044 12 H -0.021881 -0.003738 0.000187 0.000225 0.010584 0.000198 13 H 0.493680 0.003679 -0.000040 -0.000144 0.000204 -0.000018 14 C 0.003679 4.733963 0.386352 0.402651 0.274764 -0.025486 15 H -0.000040 0.386352 0.556291 -0.033450 -0.025108 -0.011227 16 H -0.000144 0.402651 -0.033450 0.530543 -0.037692 0.005453 17 O 0.000204 0.274764 -0.025108 -0.037692 8.022593 0.297590 18 H -0.000018 -0.025486 -0.011227 0.005453 0.297590 0.377020 Mulliken charges: 1 1 N -0.402986 2 C -0.199572 3 H 0.180729 4 H 0.177352 5 H 0.184004 6 C -0.202795 7 H 0.200867 8 H 0.175563 9 H 0.176863 10 C -0.208549 11 H 0.170717 12 H 0.182088 13 H 0.184393 14 C 0.180153 15 H 0.160323 16 H 0.174711 17 O -0.488272 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.342512 6 C 0.350497 10 C 0.328649 14 C 0.515187 17 O -0.133860 APT charges: 1 1 N -0.445050 2 C 0.181506 3 H 0.050270 4 H 0.046043 5 H 0.053744 6 C 0.172452 7 H 0.076050 8 H 0.047180 9 H 0.048826 10 C 0.165996 11 H 0.040954 12 H 0.061145 13 H 0.055082 14 C 0.702380 15 H -0.001567 16 H 0.009822 17 O -0.576553 18 H 0.311718 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445050 2 C 0.331564 6 C 0.344508 10 C 0.323178 14 C 0.710635 17 O -0.264835 Electronic spatial extent (au): = 608.4849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4720 Y= 0.7881 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0472 ZZ= -30.4791 XY= -2.8298 XZ= 3.0420 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3991 ZZ= -0.8311 XY= -2.8298 XZ= 3.0420 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8214 YYY= 1.2217 ZZZ= 0.5297 XYY= -1.6879 XXY= 7.7565 XXZ= -7.8364 XZZ= -0.7809 YZZ= -0.3529 YYZ= -0.6177 XYZ= 1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2903 YYYY= -175.1764 ZZZZ= -176.0189 XXXY= -22.9169 XXXZ= 16.2116 YYYX= -1.3379 YYYZ= -0.9414 ZZZX= 1.9343 ZZZY= -3.3399 XXYY= -82.0811 XXZZ= -82.6881 YYZZ= -62.6005 XXYZ= 1.0195 YYXZ= 1.2741 ZZXY= -1.5991 N-N= 2.849050099105D+02 E-N=-1.231896122238D+03 KE= 2.866401934225D+02 Exact polarizability: 53.741 -1.469 50.346 0.262 -0.353 49.982 Approx polarizability: 71.845 -1.918 68.334 -0.506 -0.623 68.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4158 -5.0201 -1.2272 -0.0010 -0.0008 -0.0007 Low frequencies --- 131.1073 213.4620 255.7131 Diagonal vibrational polarizability: 22.9777200 20.6780226 9.5723442 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 -- 131.1070 213.4616 255.7131 Red. masses -- 2.1486 1.1243 2.6300 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0743 3.3549 28.7441 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.06 2 6 0.00 -0.04 0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 3 1 0.04 -0.03 0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 4 1 -0.03 -0.20 -0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 5 1 0.00 0.06 -0.04 0.00 0.33 -0.26 -0.02 0.05 -0.26 6 6 -0.10 0.04 -0.02 0.04 -0.02 0.00 0.11 0.08 0.06 7 1 -0.02 0.23 -0.03 0.18 0.22 0.10 0.20 0.19 0.14 8 1 -0.34 0.02 -0.01 -0.26 -0.04 0.00 0.00 0.08 0.11 9 1 0.00 -0.15 -0.03 0.20 -0.27 -0.09 0.20 0.00 -0.05 10 6 0.10 0.04 -0.04 -0.04 -0.01 0.02 0.11 0.04 0.09 11 1 0.33 0.03 -0.05 0.22 0.00 0.01 -0.17 0.08 0.11 12 1 0.01 0.08 -0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 13 1 0.03 0.00 0.16 -0.17 0.03 0.27 0.27 -0.06 -0.17 14 6 0.00 0.10 -0.09 0.00 -0.02 0.02 -0.01 0.02 0.00 15 1 -0.10 0.38 -0.03 0.02 -0.08 0.01 0.10 0.02 0.01 16 1 0.09 0.07 -0.38 -0.02 -0.02 0.07 0.04 0.02 0.01 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 -- 267.8896 287.1930 342.0570 Red. masses -- 1.0716 1.1480 1.5440 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4506 0.0214 50.9842 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 2 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.08 -0.02 -0.08 3 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 -0.08 -0.02 -0.03 4 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 -0.20 -0.07 -0.09 5 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 -0.02 -0.01 -0.21 6 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 -0.09 0.04 0.01 7 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 -0.14 0.05 -0.08 8 1 0.28 -0.01 -0.03 0.41 0.04 0.01 -0.09 0.04 0.04 9 1 -0.22 0.22 0.10 -0.15 0.33 0.08 -0.13 0.07 0.07 10 6 0.00 -0.02 -0.01 0.05 0.01 0.02 0.05 0.03 0.07 11 1 -0.17 -0.02 0.00 0.48 0.03 0.01 -0.08 0.11 0.10 12 1 0.09 0.00 0.13 -0.18 -0.01 -0.32 0.14 0.04 0.21 13 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 0.14 -0.07 -0.03 14 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 0.07 -0.04 0.01 15 1 -0.02 0.07 -0.01 0.00 -0.02 0.01 0.04 -0.11 0.00 16 1 -0.03 0.01 -0.06 0.01 0.01 0.04 0.14 -0.04 0.06 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 -- 355.2661 392.8459 433.6012 Red. masses -- 2.1965 1.6667 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3520 27.6863 3.6225 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.03 0.03 0.00 -0.01 -0.05 -0.13 2 6 0.05 0.15 -0.05 0.03 0.03 0.11 0.13 -0.03 0.03 3 1 0.20 0.14 -0.15 0.07 0.03 0.18 0.19 -0.03 0.10 4 1 -0.01 0.24 -0.02 0.12 -0.04 0.08 0.29 -0.09 0.01 5 1 0.01 0.24 -0.04 -0.04 0.10 0.18 0.03 0.06 0.18 6 6 -0.12 -0.04 -0.02 0.10 -0.09 -0.04 0.02 0.15 -0.12 7 1 -0.15 0.01 -0.10 0.13 -0.20 0.11 0.04 0.23 -0.14 8 1 -0.24 -0.05 -0.06 0.18 -0.09 -0.17 0.05 0.16 0.10 9 1 -0.13 -0.15 0.10 0.12 -0.09 -0.08 0.02 0.25 -0.22 10 6 0.17 0.00 -0.05 0.07 0.04 -0.06 0.03 -0.04 0.17 11 1 0.27 -0.03 -0.06 0.01 -0.03 -0.07 0.02 0.28 0.25 12 1 0.21 0.17 -0.10 0.13 0.14 -0.03 0.06 -0.16 0.30 13 1 0.21 -0.13 -0.02 0.14 -0.02 -0.16 0.04 -0.19 0.27 14 6 -0.05 -0.11 0.11 -0.06 0.03 0.01 -0.12 -0.07 -0.04 15 1 -0.07 -0.35 0.05 -0.06 0.04 0.01 -0.20 -0.15 -0.06 16 1 -0.03 -0.07 0.36 0.01 0.03 -0.01 -0.13 -0.06 0.05 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 -- 448.7442 551.8064 736.4957 Red. masses -- 2.1529 3.0586 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3090 2.2735 21.8412 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.12 -0.06 0.20 0.02 0.02 0.03 0.01 0.01 2 6 -0.02 -0.11 0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 3 1 -0.22 -0.09 0.26 0.12 -0.10 -0.13 0.02 -0.05 -0.07 4 1 0.09 -0.30 0.00 0.10 -0.08 -0.12 0.03 -0.06 -0.07 5 1 0.02 -0.20 0.06 0.26 -0.15 -0.20 0.17 -0.12 -0.15 6 6 -0.02 -0.07 -0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 7 1 -0.03 -0.16 -0.09 -0.16 0.05 -0.19 0.02 -0.06 0.26 8 1 -0.05 -0.08 -0.34 -0.20 -0.02 0.03 0.03 -0.07 0.23 9 1 -0.03 -0.18 -0.01 -0.14 -0.10 0.29 0.03 -0.07 0.24 10 6 -0.04 0.17 0.02 -0.06 0.01 -0.01 0.01 0.26 -0.02 11 1 -0.05 0.25 0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 12 1 -0.06 0.07 0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 13 1 -0.06 0.18 0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 14 6 0.04 -0.05 0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 15 1 -0.02 -0.31 0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 16 1 0.11 0.00 0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 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 -- 838.5692 931.4344 982.3523 Red. masses -- 3.2722 2.4737 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0494 22.4447 11.8517 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 0.08 0.09 0.00 -0.15 0.15 -0.11 0.13 0.14 2 6 -0.12 0.10 0.12 0.02 -0.04 0.03 0.17 -0.05 -0.07 3 1 -0.32 0.10 0.09 0.20 -0.07 -0.21 -0.10 -0.03 -0.03 4 1 -0.32 0.06 0.12 -0.24 0.18 0.11 -0.06 -0.07 -0.06 5 1 0.13 -0.14 -0.18 0.04 0.04 -0.09 0.30 -0.18 -0.22 6 6 0.03 0.05 -0.12 -0.01 0.03 -0.19 -0.05 0.07 -0.06 7 1 -0.07 0.03 -0.29 0.01 0.08 -0.20 0.08 -0.16 0.34 8 1 -0.10 0.04 -0.21 0.00 0.04 0.04 0.10 0.06 -0.36 9 1 -0.06 -0.10 0.23 -0.04 0.08 -0.17 0.07 -0.06 -0.16 10 6 0.04 -0.13 0.03 -0.01 0.18 0.02 -0.05 -0.10 0.06 11 1 -0.10 -0.26 0.00 0.03 -0.09 -0.05 0.12 -0.36 -0.01 12 1 -0.06 -0.29 -0.02 -0.01 0.28 -0.07 0.07 0.38 -0.10 13 1 -0.07 0.25 -0.07 0.03 0.17 -0.06 0.07 -0.20 -0.09 14 6 -0.17 -0.09 -0.11 -0.01 -0.09 0.05 -0.05 -0.01 -0.03 15 1 -0.10 -0.04 -0.09 0.16 0.38 0.17 0.01 -0.05 -0.04 16 1 -0.06 -0.06 0.01 -0.17 -0.16 -0.40 0.03 0.01 0.07 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 -- 1032.7181 1075.1427 1122.2261 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0717 0.3301 37.8846 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 -0.03 0.00 0.01 0.00 -0.02 0.01 0.04 2 6 0.00 0.04 -0.02 0.00 -0.06 0.05 -0.04 -0.07 -0.06 3 1 -0.18 0.06 0.15 0.23 -0.08 -0.26 0.35 -0.08 -0.02 4 1 0.14 -0.14 -0.08 -0.26 0.23 0.14 0.29 0.07 -0.04 5 1 0.03 -0.10 0.04 0.01 0.12 -0.12 -0.34 0.25 0.28 6 6 0.03 0.03 0.04 -0.04 0.06 0.02 0.07 0.06 -0.01 7 1 -0.06 -0.07 -0.06 0.03 -0.20 0.33 -0.10 -0.09 -0.21 8 1 -0.08 0.01 -0.20 0.08 0.04 -0.39 -0.17 0.03 -0.26 9 1 -0.01 -0.13 0.27 0.09 -0.15 -0.03 -0.04 -0.16 0.45 10 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.07 -0.01 0.00 0.01 11 1 0.09 0.18 0.02 -0.09 0.37 0.04 0.01 -0.05 0.00 12 1 0.08 0.05 0.08 -0.01 -0.37 0.13 0.00 0.07 -0.01 13 1 0.03 -0.29 0.06 -0.07 0.02 0.15 0.00 0.01 0.00 14 6 0.00 -0.09 0.06 0.00 -0.01 0.00 -0.07 0.03 0.03 15 1 0.00 0.40 0.18 0.00 0.03 0.01 0.11 0.02 0.03 16 1 -0.02 -0.16 -0.43 0.00 -0.01 -0.04 -0.10 0.03 0.09 17 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.07 -0.02 -0.05 18 1 0.28 0.00 -0.29 0.03 0.00 -0.03 -0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5301 1183.9008 1219.1760 Red. masses -- 1.2687 3.3465 1.2609 Frc consts -- 0.9587 2.7636 1.1043 IR Inten -- 6.7734 90.6684 8.2031 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 2 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 3 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 4 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 5 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 6 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 7 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 8 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 9 1 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 10 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 11 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 12 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 13 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 14 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 15 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 16 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 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 -- 1275.8652 1289.2723 1329.5583 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9985 1.5427 19.4062 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.13 0.12 0.16 0.07 0.07 0.00 -0.13 0.13 2 6 0.05 -0.04 -0.03 -0.08 -0.04 -0.05 0.00 0.06 -0.05 3 1 0.03 -0.03 -0.01 0.28 -0.04 0.09 -0.09 0.07 0.22 4 1 -0.02 0.06 0.01 0.28 0.11 -0.02 0.10 -0.16 -0.12 5 1 0.01 0.03 -0.01 -0.26 0.15 0.18 -0.02 -0.17 0.16 6 6 0.07 -0.09 -0.06 -0.09 -0.04 -0.02 0.01 0.05 -0.04 7 1 0.04 0.23 -0.33 0.12 0.11 0.24 -0.02 -0.12 0.05 8 1 -0.16 -0.07 0.43 0.24 -0.01 0.17 -0.02 0.04 -0.09 9 1 -0.18 0.24 0.09 0.02 0.08 -0.35 0.02 -0.12 0.11 10 6 0.06 -0.05 -0.09 -0.09 -0.02 -0.04 0.00 0.04 -0.06 11 1 -0.16 0.36 0.03 0.22 0.20 0.00 -0.01 0.15 -0.02 12 1 0.05 -0.35 0.12 0.14 0.20 0.15 0.05 -0.10 0.13 13 1 -0.13 0.05 0.22 0.02 -0.34 0.03 -0.04 -0.10 0.14 14 6 0.00 -0.04 -0.04 -0.01 -0.03 -0.04 -0.01 0.09 -0.06 15 1 0.15 0.00 -0.03 0.13 0.05 -0.01 -0.47 -0.24 -0.15 16 1 0.21 -0.02 -0.02 0.13 0.00 0.05 0.25 0.14 0.16 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 -- 1397.1422 1432.9913 1444.7686 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2031 3.0380 6.6468 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.01 0.02 0.05 0.04 0.00 0.03 -0.02 2 6 0.00 -0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.01 3 1 -0.05 -0.01 -0.02 -0.12 -0.01 0.16 0.05 -0.01 -0.04 4 1 0.02 0.05 0.02 -0.12 0.17 0.04 0.04 0.00 0.00 5 1 -0.02 0.10 -0.04 -0.13 0.13 0.14 0.02 0.00 -0.05 6 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.06 7 1 0.03 0.05 0.01 -0.01 0.07 -0.07 0.17 -0.10 0.34 8 1 0.00 -0.01 0.00 -0.02 -0.02 -0.06 -0.01 0.03 0.34 9 1 -0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 -0.09 0.33 10 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.08 0.00 11 1 0.01 0.04 0.02 -0.03 -0.06 -0.02 0.02 -0.39 -0.11 12 1 0.01 0.04 -0.02 -0.02 -0.08 0.02 -0.17 -0.41 0.08 13 1 -0.02 0.07 -0.03 0.02 -0.10 0.06 0.18 -0.41 0.03 14 6 -0.03 0.06 -0.04 0.09 0.00 0.02 0.00 0.00 0.00 15 1 0.38 -0.08 -0.07 -0.58 -0.17 -0.04 0.04 0.01 0.00 16 1 -0.62 0.06 0.18 -0.59 -0.09 -0.23 -0.06 0.00 0.00 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 -- 1451.9204 1486.1107 1495.8808 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2234 0.1091 5.2984 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 3 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.45 4 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 5 1 0.21 -0.22 -0.29 0.00 -0.28 0.21 0.20 -0.23 -0.31 6 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 7 1 -0.12 0.13 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 8 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 9 1 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.02 10 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 11 1 -0.02 -0.18 -0.06 0.31 0.18 0.05 -0.21 0.13 0.06 12 1 -0.07 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 13 1 0.07 -0.20 0.06 0.13 0.08 -0.37 -0.02 0.01 0.05 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 15 1 -0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.10 -0.01 16 1 -0.10 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 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 -- 1501.2786 1503.6254 1513.5470 Red. masses -- 1.1031 1.0841 1.0897 Frc consts -- 1.4648 1.4441 1.4708 IR Inten -- 3.4448 1.2029 25.6343 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 2 6 -0.03 0.03 0.03 0.02 -0.01 -0.03 -0.01 0.01 0.00 3 1 0.23 -0.01 -0.26 0.04 0.01 0.27 0.17 0.00 0.01 4 1 0.07 -0.29 -0.07 -0.28 0.19 0.05 0.00 -0.02 -0.01 5 1 0.05 -0.15 -0.01 -0.04 -0.14 0.21 0.05 -0.14 0.00 6 6 -0.02 -0.02 -0.04 -0.02 -0.02 0.03 -0.01 0.03 -0.01 7 1 0.24 0.31 0.20 0.01 0.32 -0.18 -0.14 -0.13 -0.16 8 1 0.27 0.01 -0.01 0.27 -0.02 -0.22 0.19 0.04 0.30 9 1 -0.19 -0.06 0.37 0.02 -0.04 -0.01 0.19 -0.36 -0.01 10 6 0.02 -0.04 0.00 0.02 0.03 0.02 -0.01 -0.02 0.02 11 1 -0.28 0.17 0.07 -0.30 0.02 0.03 0.20 0.26 0.07 12 1 0.02 0.28 -0.21 -0.26 -0.09 -0.34 -0.14 -0.13 -0.12 13 1 -0.08 0.06 0.11 0.18 -0.34 -0.01 0.13 0.06 -0.36 14 6 0.04 0.00 0.00 -0.03 0.00 -0.01 0.04 -0.03 -0.03 15 1 -0.17 -0.03 -0.01 0.14 0.04 0.00 -0.20 0.31 0.05 16 1 -0.15 -0.02 -0.04 0.13 0.03 0.06 -0.18 0.01 0.32 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 -- 1521.4088 1530.2251 1540.4659 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9422 17.1914 51.1056 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 2 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.39 0.00 0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 4 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 5 1 0.00 -0.41 0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 6 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 7 1 -0.11 -0.17 -0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 8 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 9 1 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 10 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 11 1 -0.06 -0.23 -0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 12 1 0.19 0.12 0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 13 1 -0.17 0.06 0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 14 6 0.00 0.00 0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 15 1 0.09 -0.04 -0.01 -0.12 0.45 0.08 -0.09 0.33 0.06 16 1 -0.09 -0.01 -0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 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 -- 3074.3367 3085.3352 3088.5865 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9900 1.8103 2.2429 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 3 1 0.01 0.12 -0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 4 1 0.01 -0.04 0.12 0.03 -0.15 0.50 0.01 -0.05 0.15 5 1 -0.08 -0.04 -0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 7 1 0.02 -0.01 -0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 8 1 0.00 0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 9 1 -0.02 -0.01 -0.01 0.06 0.03 0.03 0.27 0.14 0.13 10 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 11 1 0.00 -0.01 0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 12 1 0.03 -0.01 -0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 13 1 -0.03 -0.01 -0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 14 6 -0.01 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 0.19 -0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 16 1 0.04 -0.58 0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6773 3146.6788 3181.9218 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2579 4.2649 0.0212 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.05 3 1 0.01 0.18 -0.01 0.00 0.05 0.00 -0.02 -0.33 0.02 4 1 0.01 -0.06 0.19 0.00 0.02 -0.05 0.03 -0.14 0.47 5 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 0.15 0.07 0.07 6 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 7 1 0.34 -0.14 -0.18 -0.01 0.00 0.01 -0.01 0.00 0.01 8 1 -0.03 0.51 -0.03 0.00 0.02 0.00 -0.01 0.16 -0.01 9 1 -0.39 -0.21 -0.19 0.03 0.01 0.02 0.13 0.07 0.06 10 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 0.06 11 1 0.02 -0.07 0.30 0.00 0.00 -0.02 -0.02 0.12 -0.50 12 1 0.18 -0.08 -0.12 0.01 0.00 0.00 0.11 -0.04 -0.05 13 1 -0.21 -0.08 -0.10 -0.03 -0.01 -0.01 -0.45 -0.18 -0.20 14 6 0.00 0.00 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 15 1 0.00 -0.03 0.12 -0.01 -0.14 0.58 0.00 0.00 0.00 16 1 0.00 0.08 -0.01 0.05 -0.78 0.11 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 -- 3184.4618 3186.2496 3189.6307 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6428 IR Inten -- 1.1425 0.4893 0.8738 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 3 1 0.03 0.64 -0.04 0.00 0.14 -0.02 0.01 0.32 -0.03 4 1 -0.03 0.12 -0.42 0.02 -0.13 0.42 0.00 -0.04 0.10 5 1 0.18 0.06 0.10 0.54 0.22 0.27 0.38 0.15 0.19 6 6 0.01 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 7 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 8 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 9 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 10 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 11 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 12 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 13 1 -0.33 -0.13 -0.15 0.12 0.05 0.05 0.15 0.06 0.07 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 16 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 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 -- 3198.9903 3206.1873 3824.7078 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1527 0.3599 105.1355 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 7 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 8 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 9 1 -0.06 -0.04 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 10 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 12 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 13 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.71 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39870 673.33557 674.99337 X 0.99972 -0.01433 0.01857 Y 0.02113 0.89389 -0.44780 Z -0.01018 0.44807 0.89394 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55284 2.68030 2.67372 Zero-point vibrational energy 443276.6 (Joules/Mol) 105.94564 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.12 367.91 385.43 413.21 (Kelvin) 492.14 511.15 565.22 623.85 645.64 793.93 1059.65 1206.51 1340.12 1413.38 1485.85 1546.89 1614.63 1629.46 1703.37 1754.12 1835.68 1854.97 1912.94 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.38 4423.28 4439.10 4443.78 4452.54 4527.36 4578.07 4581.72 4584.30 4589.16 4602.63 4612.98 5502.89 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.605 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264528D-63 -63.577528 -146.392668 Total V=0 0.120524D+15 14.081075 32.422872 Vib (Bot) 0.517977D-76 -76.285690 -175.654292 Vib (Bot) 1 0.155452D+01 0.191597 0.441167 Vib (Bot) 2 0.929154D+00 -0.031912 -0.073481 Vib (Bot) 3 0.761160D+00 -0.118524 -0.272912 Vib (Bot) 4 0.722196D+00 -0.141345 -0.325459 Vib (Bot) 5 0.666886D+00 -0.175949 -0.405137 Vib (Bot) 6 0.542141D+00 -0.265888 -0.612229 Vib (Bot) 7 0.517544D+00 -0.286053 -0.658661 Vib (Bot) 8 0.456069D+00 -0.340970 -0.785112 Vib (Bot) 9 0.400710D+00 -0.397170 -0.914518 Vib (Bot) 10 0.382539D+00 -0.417325 -0.960926 Vib (Bot) 11 0.283904D+00 -0.546828 -1.259118 Vib (V=0) 0.236000D+02 1.372913 3.161248 Vib (V=0) 1 0.213295D+01 0.328981 0.757507 Vib (V=0) 2 0.155514D+01 0.191770 0.441568 Vib (V=0) 3 0.141069D+01 0.149433 0.344082 Vib (V=0) 4 0.137839D+01 0.139372 0.320915 Vib (V=0) 5 0.133351D+01 0.124996 0.287813 Vib (V=0) 6 0.123751D+01 0.092548 0.213099 Vib (V=0) 7 0.121962D+01 0.086224 0.198539 Vib (V=0) 8 0.117676D+01 0.070686 0.162761 Vib (V=0) 9 0.114076D+01 0.057193 0.131691 Vib (V=0) 10 0.112955D+01 0.052906 0.121821 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002821 -0.000000385 0.000001650 2 6 0.000003138 0.000000535 -0.000002144 3 1 -0.000000662 0.000000224 0.000000249 4 1 0.000000095 0.000000366 0.000000960 5 1 -0.000000600 0.000000612 0.000000805 6 6 -0.000000923 0.000001057 -0.000001173 7 1 -0.000000145 -0.000000229 0.000000100 8 1 -0.000000534 0.000000111 0.000000130 9 1 -0.000000923 0.000000296 0.000000703 10 6 0.000000000 0.000000363 0.000002901 11 1 0.000000978 -0.000000771 -0.000000975 12 1 -0.000000160 0.000000328 -0.000000713 13 1 0.000000981 0.000000570 -0.000000413 14 6 0.000002014 -0.000001867 -0.000001502 15 1 0.000000737 -0.000000252 0.000000268 16 1 -0.000000175 0.000000123 -0.000000290 17 8 -0.000001369 -0.000000558 -0.000000190 18 1 0.000000368 -0.000000522 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00121 0.00272 0.00289 0.00329 0.00580 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06269 0.06375 Eigenvalues --- 0.06512 0.06744 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16538 0.19481 0.19821 Eigenvalues --- 0.21602 0.25282 0.41595 0.42434 0.44414 Eigenvalues --- 0.50178 0.62233 0.67050 0.68258 0.77017 Eigenvalues --- 0.78040 0.82658 0.87219 0.90537 0.92427 Eigenvalues --- 0.93056 0.96058 1.12679 Angle between quadratic step and forces= 81.84 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000004 0.000001 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.75606 0.00000 0.00000 0.00000 0.00000 -0.75606 Y1 0.01828 0.00000 0.00000 -0.00001 -0.00001 0.01828 Z1 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 X2 -2.96863 0.00000 0.00000 0.00001 0.00001 -2.96862 Y2 -1.07800 0.00000 0.00000 0.00001 0.00001 -1.07799 Z2 1.40245 0.00000 0.00000 0.00000 0.00000 1.40245 X3 -2.90306 0.00000 0.00000 -0.00003 -0.00002 -2.90308 Y3 -3.13366 0.00000 0.00000 0.00001 0.00001 -3.13366 Z3 1.26792 0.00000 0.00000 0.00000 -0.00001 1.26792 X4 -2.87612 0.00000 0.00000 0.00002 0.00002 -2.87610 Y4 -0.49439 0.00000 0.00000 0.00000 0.00000 -0.49439 Z4 3.37723 0.00000 0.00000 0.00000 0.00000 3.37723 X5 -4.71061 0.00000 0.00000 0.00000 0.00000 -4.71061 Y5 -0.38169 0.00000 0.00000 0.00003 0.00003 -0.38167 Z5 0.55108 0.00000 0.00000 0.00002 0.00002 0.55110 X6 -0.87905 0.00000 0.00000 -0.00002 -0.00001 -0.87906 Y6 -0.71957 0.00000 0.00000 -0.00001 -0.00001 -0.71958 Z6 -2.75635 0.00000 0.00000 0.00000 0.00000 -2.75636 X7 0.82605 0.00000 0.00000 -0.00001 -0.00001 0.82604 Y7 -0.04452 0.00000 0.00000 -0.00003 -0.00003 -0.04455 Z7 -3.68902 0.00000 0.00000 -0.00001 -0.00001 -3.68903 X8 -0.99065 0.00000 0.00000 -0.00004 -0.00003 -0.99068 Y8 -2.77311 0.00000 0.00000 -0.00001 -0.00001 -2.77312 Z8 -2.88855 0.00000 0.00000 0.00001 0.00001 -2.88854 X9 -2.55584 0.00000 0.00000 -0.00002 -0.00002 -2.55585 Y9 0.13361 0.00000 0.00000 0.00000 0.00000 0.13361 Z9 -3.59519 0.00000 0.00000 0.00001 0.00000 -3.59519 X10 -0.75796 0.00000 0.00000 0.00001 0.00001 -0.75795 Y10 2.85188 0.00000 0.00000 -0.00001 0.00000 2.85188 Z10 0.22446 0.00000 0.00000 -0.00001 -0.00001 0.22445 X11 -0.65221 0.00000 0.00000 0.00007 0.00006 -0.65215 Y11 3.36687 0.00000 0.00000 0.00000 0.00000 3.36687 Z11 2.21847 0.00000 0.00000 -0.00002 -0.00002 2.21845 X12 0.86239 0.00000 0.00000 -0.00001 -0.00002 0.86237 Y12 3.59687 0.00000 0.00000 -0.00002 -0.00001 3.59686 Z12 -0.80229 0.00000 0.00000 -0.00006 -0.00006 -0.80235 X13 -2.50141 0.00000 0.00000 0.00001 0.00000 -2.50141 Y13 3.58571 0.00000 0.00000 0.00000 0.00000 3.58571 Z13 -0.59104 0.00000 0.00000 0.00001 0.00001 -0.59103 X14 1.71032 0.00000 0.00000 0.00001 0.00001 1.71033 Y14 -1.07007 0.00000 0.00000 -0.00002 -0.00001 -1.07008 Z14 1.15446 0.00000 0.00000 -0.00001 -0.00001 1.15445 X15 1.65069 0.00000 0.00000 -0.00001 -0.00002 1.65068 Y15 -0.59671 0.00000 0.00000 -0.00008 -0.00007 -0.59678 Z15 3.16632 0.00000 0.00000 0.00000 0.00001 3.16632 X16 1.56647 0.00000 0.00000 0.00003 0.00004 1.56651 Y16 -3.11370 0.00000 0.00000 -0.00001 0.00000 -3.11370 Z16 0.89378 0.00000 0.00000 -0.00008 -0.00007 0.89370 X17 3.78825 0.00000 0.00000 0.00000 0.00000 3.78825 Y17 -0.16396 0.00000 0.00000 0.00006 0.00007 -0.16389 Z17 -0.11021 0.00000 0.00000 0.00004 0.00004 -0.11017 X18 4.64261 0.00000 0.00000 -0.00002 -0.00002 4.64259 Y18 1.13294 0.00000 0.00000 0.00003 0.00004 1.13298 Z18 0.85194 0.00000 0.00000 0.00010 0.00010 0.85204 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-5.078379D-11 Optimization completed. -- Stationary point found. 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 26 minutes 10.7 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:44:01 2013.