Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102670/Gau-21128.inp" -scrdir="/home/scan-user-1/run/102670/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21129. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311462.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------ [N(CH3)3(CH2OH)]+ 6-31G Frequency Analysis ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.57088 -0.57085 -0.74187 H 1.53627 -1.65863 -0.67002 H 1.52186 -0.26266 -1.78708 H 2.49271 -0.20205 -0.29163 C 0.40113 1.50909 -0.11954 H 0.34554 1.78107 -1.17488 H -0.4565 1.90362 0.42333 H 1.32359 1.8976 0.31215 C -0.90505 -0.56652 -0.61063 H -0.829 -1.6479 -0.47216 H -0.87354 -0.3165 -1.67538 C 0.46519 -0.38004 1.45879 H 1.35257 0.07162 1.90241 H -0.43709 -0.02257 1.9522 H 0.5242 -1.46671 1.52928 N 0.40007 0.00966 0.00219 O -2.00465 -0.08673 0.0584 H -2.45682 0.59923 -0.45116 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 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202053 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599228 -0.451156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090699 0.000000 3 H 1.090798 1.787948 0.000000 4 H 1.090188 1.783137 1.783986 0.000000 5 C 2.466126 3.409699 2.678775 2.707825 0.000000 6 H 2.687096 3.674814 2.436255 3.053400 1.091247 7 H 3.404547 4.225654 3.673220 3.693619 1.088982 8 H 2.695439 3.695497 3.018746 2.477891 1.090052 9 C 2.479407 2.675122 2.714081 3.432108 2.501094 10 H 2.644272 2.373554 3.028930 3.627229 3.406489 11 H 2.628935 2.935856 2.398603 3.641358 2.716286 12 C 2.470194 2.704412 3.415548 2.684485 2.462522 13 H 2.729955 3.105624 3.708466 2.487690 2.657032 14 H 3.404489 3.666999 4.228154 3.694678 2.709365 15 H 2.656357 2.428593 3.666511 2.964804 3.404280 16 N 1.503800 2.127445 2.129330 2.123742 1.504363 17 O 3.695832 3.942027 3.984088 4.512428 2.892415 18 H 4.204280 4.592454 4.284558 5.016509 3.017571 6 7 8 9 10 6 H 0.000000 7 H 1.792361 0.000000 8 H 1.783659 1.783564 0.000000 9 C 2.719103 2.715116 3.448226 0.000000 10 H 3.692042 3.681564 4.221297 1.092857 0.000000 11 H 2.477178 3.083403 3.698630 1.094160 1.795092 12 C 3.408945 2.671472 2.690587 2.488940 2.647817 13 H 3.661428 2.969281 2.421564 3.437940 3.654385 14 H 3.693807 2.459266 3.078432 2.661386 2.944964 15 H 4.229949 3.680215 3.665921 2.726232 2.422758 16 N 2.127522 2.120879 2.124446 1.552702 2.117340 17 O 3.245456 2.547820 3.883178 1.373651 2.025070 18 H 3.126299 2.543116 4.069387 1.947411 2.774860 11 12 13 14 15 11 H 0.000000 12 C 3.408695 0.000000 13 H 4.231635 1.090063 0.000000 14 H 3.665539 1.088733 1.792821 0.000000 15 H 3.680560 1.090548 1.786572 1.785630 0.000000 16 N 2.131359 1.509231 2.126480 2.122357 2.127695 17 O 2.082827 2.854330 3.833580 2.459236 3.234647 18 H 2.200922 3.625601 4.508779 3.200323 4.132402 16 17 18 16 N 0.000000 17 O 2.407304 0.000000 18 H 2.952110 0.966767 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 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202052 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599227 -0.451156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528508 2.6803315 2.6737493 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 284.9058948613 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 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= 3.30D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-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 -- -19.35128 -14.63753 -10.47073 -10.41273 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07487 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37272 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54793 0.56262 0.58440 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99083 1.03815 1.06080 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26827 1.27809 1.30640 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55185 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62962 1.63727 1.64976 1.65622 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91720 1.93148 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11930 2.14374 2.20434 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45107 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53002 2.63702 2.66906 Alpha virt. eigenvalues -- 2.68465 2.70200 2.73456 2.74438 2.74779 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03964 3.04952 Alpha virt. eigenvalues -- 3.06832 3.21017 3.22186 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25584 3.28285 3.31122 3.33348 3.79755 Alpha virt. eigenvalues -- 3.98782 4.31199 4.33469 4.34013 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920475 0.389733 0.389135 0.391296 -0.042115 -0.003162 2 H 0.389733 0.501418 -0.023640 -0.023139 0.004072 0.000004 3 H 0.389135 -0.023640 0.506252 -0.023206 -0.003092 0.003268 4 H 0.391296 -0.023139 -0.023206 0.496937 -0.003453 -0.000343 5 C -0.042115 0.004072 -0.003092 -0.003453 4.942814 0.387538 6 H -0.003162 0.000004 0.003268 -0.000343 0.387538 0.514763 7 H 0.004100 -0.000187 0.000036 -0.000054 0.386626 -0.023881 8 H -0.002643 0.000011 -0.000387 0.002948 0.392160 -0.023185 9 C -0.035592 -0.002558 -0.003344 0.002800 -0.033161 -0.002092 10 H -0.000502 0.004628 -0.000398 -0.000247 0.004593 -0.000034 11 H 0.000322 -0.000733 0.003942 -0.000068 -0.005391 0.003612 12 C -0.043570 -0.003422 0.003939 -0.002436 -0.046610 0.003936 13 H -0.003290 -0.000320 -0.000009 0.003097 -0.003243 0.000049 14 H 0.003707 0.000017 -0.000182 0.000007 -0.003004 0.000014 15 H -0.002716 0.003256 0.000042 -0.000519 0.003875 -0.000202 16 N 0.232370 -0.029919 -0.029722 -0.027543 0.225060 -0.030479 17 O 0.002112 0.000045 0.000026 -0.000081 -0.000094 -0.000481 18 H -0.000083 0.000004 -0.000013 0.000003 0.001970 -0.000044 7 8 9 10 11 12 1 C 0.004100 -0.002643 -0.035592 -0.000502 0.000322 -0.043570 2 H -0.000187 0.000011 -0.002558 0.004628 -0.000733 -0.003422 3 H 0.000036 -0.000387 -0.003344 -0.000398 0.003942 0.003939 4 H -0.000054 0.002948 0.002800 -0.000247 -0.000068 -0.002436 5 C 0.386626 0.392160 -0.033161 0.004593 -0.005391 -0.046610 6 H -0.023881 -0.023185 -0.002092 -0.000034 0.003612 0.003936 7 H 0.498285 -0.021882 -0.003737 0.000225 0.000186 -0.002799 8 H -0.021882 0.493681 0.003679 -0.000144 -0.000040 -0.003366 9 C -0.003737 0.003679 4.733977 0.402654 0.386354 -0.039805 10 H 0.000225 -0.000144 0.402654 0.530546 -0.033445 -0.004802 11 H 0.000186 -0.000040 0.386354 -0.033445 0.556288 0.004341 12 C -0.002799 -0.003366 -0.039805 -0.004802 0.004341 4.938290 13 H -0.000538 0.003396 0.003543 -0.000042 -0.000158 0.391114 14 H 0.003210 -0.000307 -0.005796 -0.000240 0.000336 0.389122 15 H 0.000042 0.000018 -0.002217 0.003717 -0.000023 0.389069 16 N -0.032506 -0.028515 0.165878 -0.048972 -0.039509 0.234242 17 O 0.010591 0.000204 0.274751 -0.037699 -0.025108 -0.004473 18 H 0.000199 -0.000018 -0.025486 0.005453 -0.011228 0.000024 13 14 15 16 17 18 1 C -0.003290 0.003707 -0.002716 0.232370 0.002112 -0.000083 2 H -0.000320 0.000017 0.003256 -0.029919 0.000045 0.000004 3 H -0.000009 -0.000182 0.000042 -0.029722 0.000026 -0.000013 4 H 0.003097 0.000007 -0.000519 -0.027543 -0.000081 0.000003 5 C -0.003243 -0.003004 0.003875 0.225060 -0.000094 0.001970 6 H 0.000049 0.000014 -0.000202 -0.030479 -0.000481 -0.000044 7 H -0.000538 0.003210 0.000042 -0.032506 0.010591 0.000199 8 H 0.003396 -0.000307 0.000018 -0.028515 0.000204 -0.000018 9 C 0.003543 -0.005796 -0.002217 0.165878 0.274751 -0.025486 10 H -0.000042 -0.000240 0.003717 -0.048972 -0.037699 0.005453 11 H -0.000158 0.000336 -0.000023 -0.039509 -0.025108 -0.011228 12 C 0.391114 0.389122 0.389069 0.234242 -0.004473 0.000024 13 H 0.505070 -0.022298 -0.024009 -0.029291 0.000073 -0.000005 14 H -0.022298 0.473999 -0.021559 -0.028622 0.011014 -0.000288 15 H -0.024009 -0.021559 0.506175 -0.030276 -0.000240 0.000003 16 N -0.029291 -0.028622 -0.030276 6.962865 -0.062570 0.000485 17 O 0.000073 0.011014 -0.000240 -0.062570 8.022625 0.297588 18 H -0.000005 -0.000288 0.000003 0.000485 0.297588 0.377023 Mulliken charges: 1 1 C -0.199576 2 H 0.180732 3 H 0.177351 4 H 0.184001 5 C -0.208545 6 H 0.170721 7 H 0.182085 8 H 0.184391 9 C 0.180153 10 H 0.174711 11 H 0.160322 12 C -0.202795 13 H 0.176863 14 H 0.200872 15 H 0.175562 16 N -0.402976 17 O -0.488284 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342509 5 C 0.328652 9 C 0.515186 12 C 0.350500 16 N -0.402976 17 O -0.133872 APT charges: 1 1 C 0.181507 2 H 0.050272 3 H 0.046043 4 H 0.053744 5 C 0.166005 6 H 0.040960 7 H 0.061151 8 H 0.055080 9 C 0.702341 10 H 0.009822 11 H -0.001560 12 C 0.172459 13 H 0.048828 14 H 0.076055 15 H 0.047176 16 N -0.445052 17 O -0.576541 18 H 0.311710 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.331566 5 C 0.323196 9 C 0.710603 12 C 0.344518 16 N -0.445052 17 O -0.264830 Electronic spatial extent (au): = 608.4811 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7873 Z= -1.3322 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4176 YY= -30.0479 ZZ= -30.4786 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2305 YY= -0.3999 ZZ= -0.8306 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8246 YYY= 1.2206 ZZZ= 0.5299 XYY= -1.6859 XXY= 7.7519 XXZ= -7.8410 XZZ= -0.7820 YZZ= -0.3520 YYZ= -0.6182 XYZ= 1.4776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2814 YYYY= -175.1780 ZZZZ= -176.0121 XXXY= -22.9083 XXXZ= 16.2267 YYYX= -1.3360 YYYZ= -0.9480 ZZZX= 1.9361 ZZZY= -3.3348 XXYY= -82.0800 XXZZ= -82.6875 YYZZ= -62.6035 XXYZ= 1.0196 YYXZ= 1.2732 ZZXY= -1.5984 N-N= 2.849058948613D+02 E-N=-1.231897862773D+03 KE= 2.866401601880D+02 Exact polarizability: 53.741 -1.469 50.346 0.263 -0.353 49.983 Approx polarizability: 71.844 -1.919 68.334 -0.505 -0.624 68.196 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 --- -8.3771 -5.0368 0.0004 0.0005 0.0010 1.5956 Low frequencies --- 131.1393 213.6007 255.7615 Diagonal vibrational polarizability: 22.9653513 20.6801632 9.5535449 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 -- 131.1391 213.6002 255.7615 Red. masses -- 2.1500 1.1239 2.6389 Frc consts -- 0.0218 0.0302 0.1017 IR Inten -- 5.0770 3.3524 28.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 2 1 -0.04 0.03 -0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 3 1 0.03 0.20 0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 4 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 0.04 -0.26 5 6 -0.10 -0.04 0.04 -0.04 -0.01 0.02 0.11 0.04 0.09 6 1 -0.33 -0.03 0.05 0.22 0.00 0.01 -0.17 0.08 0.11 7 1 -0.01 -0.08 0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 8 1 -0.03 0.00 -0.15 -0.17 0.03 0.27 0.27 -0.06 -0.17 9 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 0.02 0.00 10 1 -0.09 -0.07 0.38 -0.02 -0.02 0.07 0.04 0.02 0.01 11 1 0.10 -0.38 0.03 0.02 -0.08 0.01 0.10 0.02 0.01 12 6 0.10 -0.04 0.02 0.04 -0.02 0.00 0.11 0.08 0.06 13 1 0.00 0.15 0.03 0.20 -0.27 -0.09 0.20 0.00 -0.05 14 1 0.02 -0.23 0.03 0.18 0.22 0.10 0.20 0.19 0.14 15 1 0.34 -0.02 0.01 -0.26 -0.04 0.00 0.00 0.08 0.11 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 -- 268.0224 287.3025 342.1244 Red. masses -- 1.0709 1.1472 1.5449 Frc consts -- 0.0453 0.0558 0.1065 IR Inten -- 1.4806 0.0231 50.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 2 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 3 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 4 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 0.02 0.01 0.21 5 6 0.00 -0.02 -0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 6 1 -0.17 -0.02 0.00 0.48 0.03 0.01 0.08 -0.11 -0.10 7 1 0.10 0.00 0.13 -0.18 -0.01 -0.32 -0.14 -0.04 -0.21 8 1 0.08 -0.02 -0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 9 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 -0.07 0.04 -0.01 10 1 -0.03 0.01 -0.06 0.01 0.01 0.04 -0.14 0.04 -0.06 11 1 -0.02 0.07 -0.01 0.00 -0.02 0.01 -0.04 0.11 0.00 12 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.09 -0.04 -0.01 13 1 -0.22 0.22 0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 14 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 0.14 -0.05 0.08 15 1 0.28 -0.01 -0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 16 7 0.00 -0.01 -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 -- 355.2757 392.8840 433.6326 Red. masses -- 2.1963 1.6656 2.5019 Frc consts -- 0.1633 0.1515 0.2772 IR Inten -- 4.3688 27.7318 3.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 2 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 3 1 -0.01 0.24 -0.02 -0.12 0.04 -0.08 0.29 -0.09 0.01 4 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 5 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 6 1 0.27 -0.03 -0.06 -0.01 0.03 0.07 0.02 0.28 0.25 7 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 8 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 9 6 -0.05 -0.11 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 10 1 -0.03 -0.07 0.36 -0.01 -0.03 0.01 -0.13 -0.06 0.05 11 1 -0.07 -0.35 0.05 0.06 -0.04 -0.01 -0.20 -0.15 -0.06 12 6 -0.12 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 13 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 14 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 15 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 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 -- 448.7612 551.8307 736.5234 Red. masses -- 2.1530 3.0587 4.1971 Frc consts -- 0.2555 0.5488 1.3414 IR Inten -- 6.3097 2.2739 21.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 2 1 0.22 0.09 -0.26 0.12 -0.10 -0.13 0.02 -0.05 -0.07 3 1 -0.09 0.30 0.00 0.10 -0.08 -0.12 0.03 -0.06 -0.07 4 1 -0.02 0.20 -0.06 0.26 -0.15 -0.20 0.17 -0.12 -0.15 5 6 0.04 -0.17 -0.02 -0.06 0.01 -0.01 0.01 0.26 -0.02 6 1 0.05 -0.25 -0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 7 1 0.06 -0.07 -0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 8 1 0.06 -0.18 -0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 9 6 -0.04 0.05 -0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 10 1 -0.11 0.00 -0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 11 1 0.02 0.31 -0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 12 6 0.02 0.07 0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 13 1 0.03 0.18 0.01 -0.14 -0.10 0.29 0.03 -0.07 0.24 14 1 0.03 0.16 0.09 -0.16 0.05 -0.19 0.02 -0.06 0.26 15 1 0.05 0.08 0.34 -0.20 -0.02 0.03 0.03 -0.07 0.23 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 -- 838.6402 931.4365 982.3816 Red. masses -- 3.2718 2.4740 2.3498 Frc consts -- 1.3558 1.2646 1.3361 IR Inten -- 96.0722 22.4376 11.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.10 -0.12 -0.02 0.04 -0.03 0.17 -0.05 -0.07 2 1 0.32 -0.10 -0.09 -0.20 0.07 0.21 -0.10 -0.03 -0.03 3 1 0.32 -0.06 -0.12 0.24 -0.18 -0.11 -0.06 -0.07 -0.06 4 1 -0.13 0.14 0.18 -0.04 -0.04 0.09 0.30 -0.18 -0.22 5 6 -0.04 0.13 -0.03 0.01 -0.18 -0.02 -0.05 -0.10 0.06 6 1 0.10 0.26 0.00 -0.03 0.09 0.05 0.12 -0.36 -0.01 7 1 0.06 0.29 0.02 0.01 -0.28 0.07 0.07 0.38 -0.10 8 1 0.07 -0.25 0.07 -0.03 -0.17 0.06 0.07 -0.20 -0.09 9 6 0.17 0.09 0.11 0.01 0.09 -0.05 -0.05 -0.01 -0.03 10 1 0.06 0.06 -0.01 0.17 0.16 0.40 0.03 0.01 0.07 11 1 0.10 0.04 0.09 -0.16 -0.38 -0.17 0.01 -0.05 -0.04 12 6 -0.03 -0.05 0.12 0.01 -0.03 0.19 -0.05 0.07 -0.06 13 1 0.06 0.10 -0.23 0.04 -0.08 0.17 0.07 -0.06 -0.16 14 1 0.07 -0.03 0.29 -0.01 -0.08 0.20 0.08 -0.16 0.34 15 1 0.10 -0.04 0.21 0.01 -0.04 -0.04 0.10 0.06 -0.36 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 -- 1032.7571 1075.1636 1122.2563 Red. masses -- 1.2959 1.1952 1.4488 Frc consts -- 0.8143 0.8141 1.0751 IR Inten -- 20.0655 0.3307 37.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.06 -0.05 -0.04 -0.07 -0.06 2 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 0.36 -0.08 -0.02 3 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 0.29 0.07 -0.04 4 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 -0.34 0.25 0.28 5 6 0.03 0.04 0.03 -0.04 0.01 0.07 -0.01 0.00 0.01 6 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 0.01 -0.05 0.00 7 1 -0.08 -0.05 -0.08 0.01 0.37 -0.13 0.00 0.07 -0.02 8 1 -0.03 0.29 -0.07 0.07 -0.02 -0.15 0.00 0.01 0.00 9 6 0.00 0.09 -0.06 0.00 0.01 0.00 -0.07 0.03 0.03 10 1 0.02 0.16 0.43 0.00 0.01 0.04 -0.10 0.03 0.09 11 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 0.11 0.02 0.03 12 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 0.07 0.06 -0.01 13 1 0.01 0.13 -0.27 -0.09 0.15 0.03 -0.04 -0.16 0.45 14 1 0.06 0.07 0.06 -0.03 0.20 -0.33 -0.10 -0.09 -0.21 15 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 -0.17 0.03 -0.26 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 0.00 0.29 -0.03 0.00 0.03 -0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5621 1183.9065 1219.2024 Red. masses -- 1.2686 3.3462 1.2609 Frc consts -- 0.9587 2.7633 1.1043 IR Inten -- 6.7847 90.6420 8.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 2 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 3 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 4 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 5 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 6 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 7 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 8 1 -0.06 0.51 -0.09 0.05 0.13 -0.12 -0.04 0.11 0.08 9 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 10 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 11 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 12 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 13 1 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 14 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 15 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 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 -- 1275.8799 1289.3029 1329.5824 Red. masses -- 2.0434 1.8706 1.7315 Frc consts -- 1.9598 1.8321 1.8034 IR Inten -- 5.9982 1.5428 19.4135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 -0.08 -0.04 -0.05 0.00 -0.06 0.05 2 1 -0.03 0.03 0.01 0.28 -0.04 0.09 0.09 -0.07 -0.22 3 1 0.02 -0.06 -0.01 0.28 0.11 -0.02 -0.10 0.16 0.12 4 1 -0.01 -0.03 0.01 -0.26 0.15 0.18 0.02 0.17 -0.16 5 6 -0.06 0.05 0.09 -0.09 -0.02 -0.04 0.00 -0.04 0.06 6 1 0.16 -0.36 -0.03 0.22 0.20 0.00 0.01 -0.15 0.02 7 1 -0.05 0.35 -0.12 0.14 0.20 0.15 -0.05 0.10 -0.13 8 1 0.13 -0.05 -0.22 0.02 -0.34 0.03 0.04 0.10 -0.14 9 6 0.00 0.04 0.04 -0.01 -0.03 -0.04 0.01 -0.09 0.06 10 1 -0.21 0.02 0.02 0.13 0.00 0.05 -0.25 -0.14 -0.16 11 1 -0.15 0.00 0.03 0.13 0.05 -0.01 0.47 0.24 0.15 12 6 -0.07 0.09 0.06 -0.09 -0.04 -0.02 -0.01 -0.05 0.04 13 1 0.18 -0.24 -0.09 0.02 0.08 -0.35 -0.02 0.12 -0.11 14 1 -0.04 -0.23 0.33 0.12 0.11 0.24 0.02 0.12 -0.05 15 1 0.16 0.07 -0.43 0.24 -0.01 0.17 0.02 -0.04 0.09 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 -- 1397.1687 1433.0121 1444.7779 Red. masses -- 1.1763 1.1981 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2059 3.0383 6.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 2 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 3 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 4 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.00 0.05 5 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 6 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 7 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 8 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 9 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 10 1 0.62 -0.06 -0.18 0.59 0.09 0.23 0.06 0.00 0.00 11 1 -0.38 0.08 0.07 0.58 0.17 0.04 -0.04 -0.01 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 0.00 -0.09 0.09 0.14 0.09 -0.33 14 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 15 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.34 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 -- 1451.9420 1486.1149 1495.8903 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4217 1.3591 1.3984 IR Inten -- 9.2219 0.1083 5.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 2 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.45 3 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 4 1 0.21 -0.22 -0.29 0.00 -0.28 0.21 0.20 -0.23 -0.31 5 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 6 1 -0.02 -0.18 -0.06 0.31 0.18 0.05 -0.21 0.13 0.06 7 1 -0.07 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 8 1 0.06 -0.20 0.06 0.13 0.08 -0.37 -0.02 0.01 0.05 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 10 1 -0.10 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 11 1 -0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.10 -0.01 12 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 13 1 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.02 14 1 -0.12 0.13 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 15 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 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 -- 1501.2930 1503.6424 1513.5491 Red. masses -- 1.1028 1.0844 1.0897 Frc consts -- 1.4645 1.4446 1.4708 IR Inten -- 3.4281 1.2155 25.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.02 0.01 0.03 0.01 -0.01 0.00 2 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 -0.17 0.00 -0.01 3 1 0.07 -0.28 -0.07 0.28 -0.19 -0.05 0.00 0.02 0.01 4 1 0.05 -0.15 -0.01 0.04 0.13 -0.21 -0.05 0.14 0.00 5 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.02 6 1 -0.28 0.17 0.07 0.30 -0.02 -0.03 -0.20 -0.26 -0.07 7 1 0.02 0.28 -0.21 0.26 0.09 0.34 0.14 0.13 0.12 8 1 -0.08 0.06 0.11 -0.18 0.34 0.01 -0.13 -0.06 0.36 9 6 0.04 0.00 0.00 0.03 0.00 0.01 -0.04 0.03 0.03 10 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 0.18 -0.01 -0.32 11 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 0.20 -0.31 -0.05 12 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 0.01 -0.03 0.01 13 1 -0.19 -0.05 0.37 -0.02 0.04 0.01 -0.19 0.36 0.01 14 1 0.24 0.31 0.20 -0.01 -0.32 0.18 0.14 0.13 0.16 15 1 0.27 0.01 -0.01 -0.27 0.02 0.22 -0.19 -0.04 -0.30 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 -- 1521.4196 1530.2284 1540.4723 Red. masses -- 1.0549 1.0764 1.0730 Frc consts -- 1.4387 1.4850 1.5002 IR Inten -- 32.9450 17.1766 51.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 0.39 0.00 0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 3 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 4 1 0.00 -0.40 0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 5 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 6 1 -0.06 -0.23 -0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 7 1 0.19 0.12 0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 8 1 -0.17 0.06 0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 9 6 0.00 0.00 0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 10 1 -0.09 -0.01 -0.05 -0.06 0.03 0.46 -0.03 0.02 0.33 11 1 0.09 -0.04 -0.01 -0.12 0.45 0.08 -0.09 0.33 0.06 12 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 13 1 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 14 1 -0.11 -0.17 -0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 15 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 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 -- 3074.2952 3085.2518 3088.5255 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8790 5.7856 5.7956 IR Inten -- 8.9808 1.8202 2.2427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 2 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 3 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.04 0.15 4 1 0.08 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 7 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.32 -0.14 -0.20 8 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 9 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 11 1 -0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 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 0.06 0.03 0.03 0.27 0.14 0.13 14 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 15 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 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 -- 3094.6111 3146.6641 3181.8559 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8283 6.5058 6.6119 IR Inten -- 1.2573 4.2630 0.0171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.03 -0.05 2 1 -0.01 -0.18 0.01 0.00 -0.05 0.00 -0.02 -0.34 0.02 3 1 -0.01 0.06 -0.19 0.00 -0.02 0.05 0.03 -0.14 0.47 4 1 0.15 0.06 0.07 0.00 0.00 0.00 0.15 0.07 0.07 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.03 0.01 0.06 6 1 -0.02 0.07 -0.30 0.00 0.00 0.02 -0.02 0.12 -0.50 7 1 -0.18 0.08 0.12 -0.01 0.00 0.00 0.11 -0.04 -0.05 8 1 0.21 0.08 0.10 0.03 0.01 0.01 -0.44 -0.18 -0.20 9 6 0.00 0.00 0.01 0.00 -0.08 0.06 0.00 0.00 0.00 10 1 0.00 -0.08 0.01 -0.05 0.78 -0.11 0.00 0.00 0.00 11 1 0.00 0.03 -0.12 0.01 0.14 -0.58 0.00 0.00 0.00 12 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 13 1 0.39 0.21 0.19 -0.03 -0.01 -0.02 0.13 0.07 0.06 14 1 -0.34 0.14 0.18 0.01 0.00 -0.01 -0.02 0.00 0.01 15 1 0.03 -0.51 0.03 0.00 -0.02 0.00 -0.01 0.17 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.3828 3186.1543 3189.5406 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6231 6.6312 6.6424 IR Inten -- 1.1437 0.4931 0.8741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 2 1 0.03 0.64 -0.05 0.00 0.14 -0.02 0.01 0.32 -0.03 3 1 -0.03 0.12 -0.41 0.02 -0.13 0.42 0.00 -0.04 0.10 4 1 0.19 0.07 0.10 0.54 0.22 0.27 0.38 0.15 0.19 5 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 6 1 -0.02 0.10 -0.40 0.01 -0.04 0.15 0.01 -0.05 0.19 7 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 8 1 -0.33 -0.13 -0.15 0.12 0.05 0.06 0.15 0.06 0.07 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 11 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 12 6 0.00 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 13 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 14 1 0.02 -0.01 -0.01 0.04 -0.01 -0.02 -0.08 0.02 0.04 15 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 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 -- 3198.9006 3206.1518 3824.6221 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6813 6.7123 9.2027 IR Inten -- 0.1521 0.3609 105.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 5 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 6 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 7 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 8 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 13 1 -0.06 -0.03 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 14 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 15 1 0.00 0.09 -0.01 0.00 -0.26 0.01 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 396.39805 673.32760 674.98520 X 0.99972 -0.01431 0.01858 Y 0.02112 0.89368 -0.44821 Z -0.01019 0.44848 0.89373 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12864 0.12832 Rotational constants (GHZ): 4.55285 2.68033 2.67375 Zero-point vibrational energy 443278.6 (Joules/Mol) 105.94613 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.68 307.32 367.98 385.62 413.36 (Kelvin) 492.24 511.16 565.27 623.90 645.67 793.96 1059.69 1206.61 1340.13 1413.43 1485.91 1546.92 1614.67 1629.50 1703.38 1754.16 1835.70 1855.02 1912.97 2010.21 2061.78 2078.71 2089.02 2138.19 2152.25 2160.02 2163.40 2177.66 2188.98 2201.65 2216.39 4423.22 4438.98 4443.69 4452.45 4527.34 4577.98 4581.61 4584.16 4589.03 4602.50 4612.93 5502.77 Zero-point correction= 0.168836 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138224 Sum of electronic and zero-point Energies= -289.225871 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.603 82.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.641 16.500 Vibration 1 0.612 1.922 2.929 Vibration 2 0.644 1.820 2.013 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.609 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.591 1.202 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.263981D-63 -63.578427 -146.394739 Total V=0 0.120374D+15 14.080531 32.421622 Vib (Bot) 0.516912D-76 -76.286584 -175.656350 Vib (Bot) 1 0.155413D+01 0.191487 0.440915 Vib (Bot) 2 0.928499D+00 -0.032219 -0.074186 Vib (Bot) 3 0.760998D+00 -0.118617 -0.273125 Vib (Bot) 4 0.721790D+00 -0.141589 -0.326022 Vib (Bot) 5 0.666592D+00 -0.176140 -0.405577 Vib (Bot) 6 0.542011D+00 -0.265992 -0.612469 Vib (Bot) 7 0.517527D+00 -0.286067 -0.658694 Vib (Bot) 8 0.456012D+00 -0.341024 -0.785236 Vib (Bot) 9 0.400671D+00 -0.397212 -0.914615 Vib (Bot) 10 0.382519D+00 -0.417347 -0.960977 Vib (Bot) 11 0.283885D+00 -0.546857 -1.259185 Vib (V=0) 0.235708D+02 1.372375 3.160011 Vib (V=0) 1 0.213258D+01 0.328905 0.757332 Vib (V=0) 2 0.155457D+01 0.191609 0.441197 Vib (V=0) 3 0.141056D+01 0.149391 0.343986 Vib (V=0) 4 0.137805D+01 0.139266 0.320673 Vib (V=0) 5 0.133327D+01 0.124919 0.287637 Vib (V=0) 6 0.123741D+01 0.092514 0.213022 Vib (V=0) 7 0.121961D+01 0.086220 0.198528 Vib (V=0) 8 0.117672D+01 0.070672 0.162729 Vib (V=0) 9 0.114073D+01 0.057183 0.131670 Vib (V=0) 10 0.112954D+01 0.052902 0.121811 Vib (V=0) 11 0.107497D+01 0.031396 0.072293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151940D+06 5.181673 11.931242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013898 -0.000005016 -0.000004870 2 1 -0.000001554 0.000007346 -0.000000239 3 1 -0.000001103 -0.000001245 0.000007762 4 1 -0.000003488 -0.000001561 -0.000003420 5 6 -0.000004025 0.000000353 -0.000000966 6 1 -0.000001854 0.000001145 0.000005193 7 1 0.000006279 -0.000004927 -0.000003152 8 1 -0.000002120 0.000001103 -0.000004556 9 6 -0.000019766 -0.000008851 0.000003161 10 1 0.000008707 -0.000000728 -0.000006800 11 1 0.000002281 -0.000005716 0.000002684 12 6 0.000003131 -0.000012041 0.000006344 13 1 -0.000007057 -0.000001188 -0.000002382 14 1 0.000002812 0.000003432 -0.000001487 15 1 0.000000438 0.000005614 0.000000005 16 7 0.000007156 0.000014054 0.000000342 17 8 -0.000004497 0.000012024 -0.000004984 18 1 0.000000761 -0.000003798 0.000007366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019766 RMS 0.000006081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00121 0.00272 0.00290 0.00330 0.00580 Eigenvalues --- 0.01020 0.01061 0.01628 0.01670 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06270 0.06375 Eigenvalues --- 0.06512 0.06745 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16538 0.19481 0.19821 Eigenvalues --- 0.21602 0.25283 0.41594 0.42432 0.44414 Eigenvalues --- 0.50184 0.62233 0.67049 0.68259 0.77016 Eigenvalues --- 0.78036 0.82655 0.87216 0.90535 0.92423 Eigenvalues --- 0.93053 0.96056 1.12674 Angle between quadratic step and forces= 80.50 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000002 -0.000008 -0.000001 -0.000006 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.96853 0.00001 0.00000 0.00008 0.00009 2.96861 Y1 -1.07876 -0.00001 0.00000 0.00002 0.00001 -1.07874 Z1 -1.40194 0.00000 0.00000 0.00003 0.00004 -1.40190 X2 2.90313 0.00000 0.00000 -0.00009 -0.00008 2.90305 Y2 -3.13436 0.00001 0.00000 0.00003 0.00003 -3.13433 Z2 -1.26616 0.00000 0.00000 -0.00019 -0.00018 -1.26634 X3 2.87589 0.00000 0.00000 0.00020 0.00022 2.87611 Y3 -0.49636 0.00000 0.00000 0.00023 0.00023 -0.49613 Z3 -3.37709 0.00001 0.00000 0.00011 0.00012 -3.37698 X4 4.71054 0.00000 0.00000 0.00007 0.00007 4.71060 Y4 -0.38182 0.00000 0.00000 -0.00018 -0.00019 -0.38201 Z4 -0.55109 0.00000 0.00000 0.00019 0.00021 -0.55089 X5 0.75803 0.00000 0.00000 -0.00005 -0.00005 0.75799 Y5 2.85177 0.00000 0.00000 -0.00002 -0.00002 2.85175 Z5 -0.22589 0.00000 0.00000 0.00000 0.00000 -0.22589 X6 0.65297 0.00000 0.00000 -0.00078 -0.00077 0.65220 Y6 3.36573 0.00000 0.00000 0.00002 0.00002 3.36575 Z6 -2.22021 0.00001 0.00000 0.00006 0.00006 -2.22015 X7 -0.86266 0.00001 0.00000 0.00033 0.00033 -0.86233 Y7 3.59731 0.00000 0.00000 -0.00004 -0.00004 3.59727 Z7 0.79997 0.00000 0.00000 0.00057 0.00056 0.80053 X8 2.50122 0.00000 0.00000 0.00023 0.00023 2.50145 Y8 3.58595 0.00000 0.00000 0.00003 0.00003 3.58597 Z8 0.58989 0.00000 0.00000 -0.00066 -0.00066 0.58923 X9 -1.71030 -0.00002 0.00000 -0.00004 -0.00004 -1.71034 Y9 -1.07057 -0.00001 0.00000 -0.00007 -0.00007 -1.07064 Z9 -1.15393 0.00000 0.00000 0.00001 0.00000 -1.15393 X10 -1.56658 0.00001 0.00000 0.00003 0.00003 -1.56654 Y10 -3.11408 0.00000 0.00000 -0.00005 -0.00005 -3.11413 Z10 -0.89225 -0.00001 0.00000 0.00011 0.00009 -0.89216 X11 -1.65075 0.00000 0.00000 0.00007 0.00008 -1.65067 Y11 -0.59809 -0.00001 0.00000 -0.00027 -0.00026 -0.59835 Z11 -3.16601 0.00000 0.00000 -0.00002 -0.00004 -3.16604 X12 0.87908 0.00000 0.00000 -0.00003 -0.00005 0.87903 Y12 -0.71817 -0.00001 0.00000 -0.00003 -0.00003 -0.71820 Z12 2.75670 0.00001 0.00000 0.00001 0.00001 2.75671 X13 2.55598 -0.00001 0.00000 -0.00014 -0.00016 2.55582 Y13 0.13533 0.00000 0.00000 0.00006 0.00006 0.13539 Z13 3.59503 0.00000 0.00000 0.00009 0.00010 3.59513 X14 -0.82597 0.00000 0.00000 -0.00008 -0.00010 -0.82607 Y14 -0.04264 0.00000 0.00000 -0.00006 -0.00005 -0.04270 Z14 3.68912 0.00000 0.00000 -0.00007 -0.00009 3.68903 X15 0.99060 0.00000 0.00000 0.00006 0.00003 0.99064 Y15 -2.77167 0.00001 0.00000 -0.00001 -0.00001 -2.77168 Z15 2.88993 0.00000 0.00000 0.00001 0.00001 2.88993 X16 0.75602 0.00001 0.00000 0.00004 0.00004 0.75606 Y16 0.01826 0.00001 0.00000 0.00001 0.00001 0.01827 Z16 0.00414 0.00000 0.00000 0.00001 0.00000 0.00414 X17 -3.78823 0.00000 0.00000 -0.00002 -0.00002 -3.78825 Y17 -0.16389 0.00001 0.00000 0.00009 0.00010 -0.16379 Z17 0.11035 0.00000 0.00000 -0.00010 -0.00013 0.11022 X18 -4.64272 0.00000 0.00000 0.00015 0.00015 -4.64257 Y18 1.13238 0.00000 0.00000 0.00023 0.00023 1.13261 Z18 -0.85256 0.00001 0.00000 -0.00005 -0.00008 -0.85265 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.064082D-09 Optimization completed. -- Stationary point found. 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19.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:15:34 2014.