Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102632/Gau-27667.inp" -scrdir="/home/scan-user-1/run/102632/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27671. 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.8309239.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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)]+ 6-31G Frequency Analysis ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.40109 1.50915 -0.11877 H 0.45636 1.90337 0.42459 H -0.34512 1.78169 -1.17394 H -1.32368 1.89748 0.31279 C -0.46518 -0.38079 1.45859 H -1.35251 0.07068 1.90249 H -0.52424 -1.46748 1.52854 H 0.43712 -0.02359 1.95215 C -1.57093 -0.57044 -0.74216 H -1.52196 -0.26161 -1.78716 H -1.53625 -1.65825 -0.67097 H -2.49274 -0.20196 -0.29164 C 0.90507 -0.56626 -0.61092 H 0.82894 -1.6477 -0.47297 H 0.87352 -0.31576 -1.67554 O 2.00465 -0.08676 0.05833 H 2.45676 0.59953 -0.45082 N -0.40009 0.00967 0.0022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401087 1.509153 -0.118767 2 1 0 0.456360 1.903372 0.424585 3 1 0 -0.345118 1.781686 -1.173944 4 1 0 -1.323676 1.897480 0.312788 5 6 0 -0.465182 -0.380794 1.458594 6 1 0 -1.352507 0.070679 1.902486 7 1 0 -0.524239 -1.467484 1.528536 8 1 0 0.437115 -0.023586 1.952149 9 6 0 -1.570926 -0.570440 -0.742157 10 1 0 -1.521964 -0.261605 -1.787164 11 1 0 -1.536247 -1.658249 -0.670970 12 1 0 -2.492744 -0.201961 -0.291640 13 6 0 0.905067 -0.566258 -0.610915 14 1 0 0.828942 -1.647697 -0.472972 15 1 0 0.873518 -0.315764 -1.675544 16 8 0 2.004651 -0.086761 0.058327 17 1 0 2.456762 0.599526 -0.450821 18 7 0 -0.400092 0.009674 0.002195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 H 1.091240 1.792336 0.000000 4 H 1.090050 1.783553 1.783636 0.000000 5 C 2.462534 2.671297 3.408958 2.690802 0.000000 6 H 2.657042 2.968999 3.661530 2.421812 1.090052 7 H 3.404283 3.680075 4.229963 3.666078 1.090539 8 H 2.709348 2.459063 3.693691 3.078698 1.088730 9 C 2.466140 3.404544 2.687293 2.695305 2.470211 10 H 2.678712 3.673244 2.436400 3.018404 3.415544 11 H 3.409685 4.225620 3.674905 3.695426 2.704462 12 H 2.707919 3.693592 3.053787 2.477843 2.684457 13 C 2.501116 2.715266 2.718971 3.448264 2.488945 14 H 3.406484 3.681646 3.691943 4.221311 2.647782 15 H 2.716338 3.083687 2.477090 3.698591 3.408690 16 O 2.892383 2.547936 3.245150 3.883262 2.854344 17 H 3.017446 2.543218 3.125850 4.069336 3.625555 18 N 1.504350 2.120853 2.127522 2.124450 1.509238 6 7 8 9 10 6 H 0.000000 7 H 1.786564 0.000000 8 H 1.792791 1.785635 0.000000 9 C 2.729996 2.656368 3.404492 0.000000 10 H 3.708456 3.666533 4.228133 1.090787 0.000000 11 H 3.105741 2.428658 3.667020 1.090687 1.787934 12 H 2.487702 2.964726 3.694656 1.090179 1.783974 13 C 3.437952 2.726238 2.661347 2.479472 2.714195 14 H 3.654359 2.422728 2.944907 2.644298 3.029045 15 H 4.231646 3.680532 3.665511 2.628950 2.398693 16 O 3.833565 3.234686 2.459212 3.695872 3.984146 17 H 4.508688 4.132403 3.200236 4.204280 4.284579 18 N 2.126481 2.127704 2.122344 1.503810 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783130 0.000000 13 C 2.675082 3.432167 0.000000 14 H 2.373486 3.627207 1.092856 0.000000 15 H 2.935712 3.641409 1.094156 1.795052 0.000000 16 O 3.942005 4.512462 1.373640 2.025115 2.082838 17 H 4.592400 5.016506 1.947419 2.774941 2.200992 18 N 2.127432 2.123752 1.552753 2.117354 2.131385 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401087 1.509153 -0.118767 2 1 0 0.456361 1.903372 0.424585 3 1 0 -0.345117 1.781686 -1.173944 4 1 0 -1.323675 1.897481 0.312788 5 6 0 -0.465182 -0.380794 1.458594 6 1 0 -1.352507 0.070680 1.902486 7 1 0 -0.524239 -1.467484 1.528536 8 1 0 0.437115 -0.023586 1.952149 9 6 0 -1.570926 -0.570439 -0.742157 10 1 0 -1.521964 -0.261604 -1.787164 11 1 0 -1.536247 -1.658248 -0.670970 12 1 0 -2.492744 -0.201960 -0.291640 13 6 0 0.905067 -0.566258 -0.610915 14 1 0 0.828942 -1.647697 -0.472972 15 1 0 0.873518 -0.315764 -1.675544 16 8 0 2.004651 -0.086761 0.058327 17 1 0 2.456762 0.599525 -0.450821 18 7 0 -0.400092 0.009674 0.002195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528447 2.6803024 2.6737197 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 284.9050802544 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. 14 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= 3.23D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 287 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 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 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 1.42938 1.43197 1.55179 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 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 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 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 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 C 4.942799 0.386633 0.387539 0.392159 -0.046607 -0.003240 2 H 0.386633 0.498281 -0.023882 -0.021882 -0.002799 -0.000539 3 H 0.387539 -0.023882 0.514767 -0.023187 0.003936 0.000049 4 H 0.392159 -0.021882 -0.023187 0.493681 -0.003365 0.003395 5 C -0.046607 -0.002799 0.003936 -0.003365 4.938280 0.391115 6 H -0.003240 -0.000539 0.000049 0.003395 0.391115 0.505070 7 H 0.003874 0.000042 -0.000202 0.000018 0.389072 -0.024009 8 H -0.003006 0.003211 0.000014 -0.000307 0.389122 -0.022300 9 C -0.042114 0.004100 -0.003162 -0.002642 -0.043568 -0.003290 10 H -0.003090 0.000036 0.003267 -0.000388 0.003939 -0.000009 11 H 0.004072 -0.000187 0.000004 0.000011 -0.003422 -0.000320 12 H -0.003453 -0.000054 -0.000342 0.002948 -0.002435 0.003097 13 C -0.033159 -0.003738 -0.002092 0.003679 -0.039804 0.003543 14 H 0.004593 0.000225 -0.000034 -0.000144 -0.004801 -0.000042 15 H -0.005391 0.000187 0.003612 -0.000040 0.004341 -0.000158 16 O -0.000086 0.010585 -0.000482 0.000204 -0.004475 0.000073 17 H 0.001972 0.000198 -0.000044 -0.000018 0.000025 -0.000005 18 N 0.225055 -0.032504 -0.030478 -0.028515 0.234242 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 3 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 4 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022300 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474007 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920457 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029921 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225055 2 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 3 H -0.002092 -0.000034 0.003612 -0.000482 -0.000044 -0.030478 4 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234242 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029921 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733962 0.402651 0.386352 0.274765 -0.025487 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274765 -0.037692 -0.025108 8.022590 0.297590 -0.062572 17 H -0.025487 0.005453 -0.011227 0.297590 0.377019 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962884 Mulliken charges: 1 1 C -0.208549 2 H 0.182088 3 H 0.170718 4 H 0.184393 5 C -0.202795 6 H 0.176863 7 H 0.175563 8 H 0.200867 9 C -0.199572 10 H 0.177351 11 H 0.180728 12 H 0.184003 13 C 0.180153 14 H 0.174711 15 H 0.160324 16 O -0.488270 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350497 9 C 0.342510 13 C 0.515188 16 O -0.133857 18 N -0.402986 APT charges: 1 1 C 0.165995 2 H 0.061145 3 H 0.040955 4 H 0.055082 5 C 0.172452 6 H 0.048827 7 H 0.047179 8 H 0.076050 9 C 0.181504 10 H 0.046043 11 H 0.050270 12 H 0.053744 13 C 0.702386 14 H 0.009821 15 H -0.001567 16 O -0.576555 17 H 0.311719 18 N -0.445050 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323177 5 C 0.344508 9 C 0.331560 13 C 0.710641 16 O -0.264835 18 N -0.445050 Electronic spatial extent (au): = 608.4845 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8297 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3991 ZZ= -0.8311 XY= 2.8297 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8218 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6880 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= -301.2894 YYYY= -175.1763 ZZZZ= -176.0190 XXXY= 22.9167 XXXZ= -16.2116 YYYX= 1.3379 YYYZ= -0.9412 ZZZX= -1.9343 ZZZY= -3.3400 XXYY= -82.0812 XXZZ= -82.6880 YYZZ= -62.6004 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849050802544D+02 E-N=-1.231896270183D+03 KE= 2.866402010215D+02 Exact polarizability: 53.741 1.469 50.346 -0.263 -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 --- -8.4506 -5.0519 -1.1433 -0.0012 -0.0011 -0.0010 Low frequencies --- 131.1012 213.4577 255.7129 Diagonal vibrational polarizability: 22.9776682 20.6777007 9.5717322 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 -- 131.1009 213.4573 255.7129 Red. masses -- 2.1485 1.1243 2.6299 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0738 3.3549 28.7402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.04 -0.04 0.01 -0.02 0.11 -0.04 -0.09 2 1 -0.01 0.08 -0.21 -0.20 0.07 0.19 0.31 -0.12 -0.35 3 1 -0.33 0.03 -0.05 0.22 0.00 -0.01 -0.17 -0.08 -0.11 4 1 -0.03 0.00 0.16 -0.17 -0.03 -0.27 0.27 0.06 0.17 5 6 0.10 0.04 -0.02 0.04 0.02 0.00 0.11 -0.08 -0.06 6 1 0.00 -0.15 -0.03 0.20 0.27 0.09 0.20 0.00 0.05 7 1 0.34 0.02 -0.01 -0.26 0.04 0.00 0.00 -0.08 -0.11 8 1 0.02 0.23 -0.03 0.18 -0.22 -0.10 0.20 -0.19 -0.14 9 6 0.00 -0.04 0.04 0.00 -0.02 0.01 -0.09 0.04 0.04 10 1 0.03 -0.20 -0.01 -0.22 0.27 0.09 -0.28 0.19 0.08 11 1 -0.04 -0.03 0.20 0.23 -0.03 -0.28 -0.06 0.03 -0.12 12 1 0.00 0.06 -0.04 0.00 -0.33 0.26 -0.02 -0.05 0.26 13 6 0.00 0.10 -0.09 0.00 0.02 -0.02 -0.01 -0.02 0.00 14 1 -0.09 0.07 -0.38 -0.02 0.02 -0.07 0.04 -0.02 -0.01 15 1 0.10 0.38 -0.03 0.02 0.08 -0.01 0.10 -0.02 -0.01 16 8 -0.01 -0.16 0.12 0.00 -0.05 0.03 -0.14 0.14 0.15 17 1 0.11 -0.09 0.32 -0.03 0.05 0.13 0.20 -0.26 -0.07 18 7 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 -0.06 4 5 6 A A A Frequencies -- 267.8872 287.1848 342.0586 Red. masses -- 1.0716 1.1481 1.5440 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4511 0.0212 50.9831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 -0.05 0.03 0.07 2 1 -0.09 0.00 0.13 -0.18 0.01 0.32 -0.14 0.04 0.21 3 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 0.08 0.11 0.10 4 1 -0.07 -0.02 -0.17 -0.13 -0.01 -0.41 -0.14 -0.07 -0.03 5 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.09 0.04 0.01 6 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 0.13 0.07 0.07 7 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 0.09 0.04 0.04 8 1 0.20 -0.30 -0.10 -0.12 0.28 0.06 0.14 0.05 -0.08 9 6 -0.02 0.00 0.01 -0.04 0.02 0.04 0.08 -0.02 -0.08 10 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 0.20 -0.07 -0.09 11 1 -0.27 0.02 0.36 -0.08 0.02 0.05 0.08 -0.02 -0.03 12 1 0.00 0.35 -0.23 -0.01 0.07 0.07 0.02 -0.01 -0.21 13 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.07 -0.04 0.01 14 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 -0.14 -0.04 0.06 15 1 0.02 0.07 -0.01 0.00 0.02 -0.01 -0.04 -0.11 0.00 16 8 -0.01 0.02 0.02 -0.04 0.02 0.02 -0.08 0.01 0.01 17 1 -0.08 0.13 0.10 -0.04 0.03 0.04 0.38 -0.59 -0.38 18 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 7 8 9 A A A Frequencies -- 355.2651 392.8473 433.5995 Red. masses -- 2.1966 1.6667 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3506 27.6896 3.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.05 0.07 -0.04 0.06 -0.03 -0.04 0.17 2 1 0.21 -0.17 0.10 0.13 -0.14 0.03 -0.06 -0.16 0.30 3 1 0.27 0.03 0.06 0.01 0.03 0.07 -0.02 0.28 0.25 4 1 0.21 0.13 0.02 0.14 0.02 0.16 -0.04 -0.19 0.27 5 6 -0.12 0.04 0.02 0.10 0.09 0.04 -0.02 0.15 -0.12 6 1 -0.13 0.15 -0.10 0.12 0.09 0.08 -0.02 0.25 -0.22 7 1 -0.24 0.05 0.06 0.18 0.09 0.17 -0.05 0.16 0.10 8 1 -0.15 -0.01 0.10 0.13 0.20 -0.11 -0.04 0.23 -0.14 9 6 0.05 -0.15 0.05 0.03 -0.03 -0.11 -0.13 -0.03 0.03 10 1 -0.01 -0.24 0.02 0.12 0.04 -0.08 -0.29 -0.09 0.01 11 1 0.20 -0.14 0.15 0.07 -0.03 -0.18 -0.19 -0.03 0.10 12 1 0.01 -0.24 0.04 -0.04 -0.10 -0.18 -0.03 0.06 0.18 13 6 -0.05 0.11 -0.11 -0.06 -0.03 -0.01 0.12 -0.07 -0.04 14 1 -0.03 0.07 -0.36 0.01 -0.03 0.01 0.13 -0.06 0.05 15 1 -0.07 0.35 -0.05 -0.06 -0.04 -0.01 0.20 -0.15 -0.06 16 8 -0.06 0.02 -0.01 -0.09 -0.01 0.00 0.05 0.02 0.03 17 1 0.17 -0.18 -0.07 -0.49 0.49 0.31 0.10 -0.03 0.01 18 7 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.13 10 11 12 A A A Frequencies -- 448.7434 551.8068 736.4900 Red. masses -- 2.1529 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3094 2.2737 21.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 0.02 0.06 0.01 -0.01 -0.01 0.26 -0.02 2 1 0.06 0.07 0.06 0.15 -0.22 0.02 -0.01 0.26 -0.02 3 1 0.05 0.25 0.04 0.22 -0.03 -0.01 -0.01 0.24 -0.03 4 1 0.06 0.18 0.07 0.15 0.30 -0.07 -0.02 0.25 -0.03 5 6 0.02 -0.07 -0.14 0.05 -0.01 0.04 -0.02 -0.07 0.26 6 1 0.03 -0.18 -0.01 0.14 -0.10 0.29 -0.03 -0.07 0.24 7 1 0.05 -0.08 -0.34 0.20 -0.02 0.03 -0.03 -0.07 0.23 8 1 0.03 -0.16 -0.09 0.16 0.05 -0.19 -0.02 -0.06 0.26 9 6 0.02 -0.11 0.06 -0.20 -0.10 -0.13 -0.09 -0.05 -0.06 10 1 -0.09 -0.30 0.00 -0.10 -0.08 -0.12 -0.03 -0.06 -0.07 11 1 0.22 -0.09 0.26 -0.12 -0.10 -0.13 -0.02 -0.05 -0.07 12 1 -0.02 -0.20 0.06 -0.26 -0.15 -0.20 -0.17 -0.12 -0.15 13 6 -0.04 -0.05 0.08 0.02 0.11 0.10 0.22 -0.19 -0.21 14 1 -0.11 0.00 0.34 -0.01 0.11 0.08 0.22 -0.18 -0.15 15 1 0.02 -0.31 0.01 0.00 0.15 0.12 0.26 -0.17 -0.21 16 8 -0.02 -0.03 0.00 0.18 -0.01 0.00 -0.07 0.03 0.02 17 1 -0.23 0.18 0.10 0.27 -0.17 -0.14 0.04 0.01 0.10 18 7 -0.02 0.12 -0.06 -0.20 0.02 0.02 -0.03 0.01 0.01 13 14 15 A A A Frequencies -- 838.5632 931.4329 982.3605 Red. masses -- 3.2723 2.4737 2.3496 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0461 22.4443 11.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.03 -0.01 -0.18 -0.02 -0.05 0.10 -0.06 2 1 0.06 -0.29 -0.02 -0.01 -0.28 0.07 0.07 -0.38 0.10 3 1 0.10 -0.26 0.00 0.03 0.09 0.05 0.12 0.36 0.01 4 1 0.07 0.25 -0.07 0.03 -0.17 0.06 0.07 0.20 0.09 5 6 -0.03 0.05 -0.12 -0.01 -0.03 0.19 -0.05 -0.07 0.06 6 1 0.06 -0.10 0.23 -0.04 -0.08 0.17 0.07 0.06 0.16 7 1 0.10 0.04 -0.21 -0.01 -0.04 -0.04 0.10 -0.06 0.36 8 1 0.07 0.03 -0.29 0.01 -0.08 0.20 0.08 0.16 -0.34 9 6 0.12 0.10 0.12 0.02 0.04 -0.03 0.17 0.05 0.07 10 1 0.32 0.06 0.12 -0.24 -0.18 -0.11 -0.06 0.07 0.06 11 1 0.32 0.10 0.09 0.20 0.07 0.21 -0.10 0.03 0.03 12 1 -0.13 -0.14 -0.18 0.04 -0.04 0.09 0.30 0.18 0.22 13 6 0.17 -0.09 -0.11 -0.01 0.09 -0.05 -0.05 0.01 0.03 14 1 0.06 -0.06 0.01 -0.17 0.16 0.40 0.03 -0.01 -0.07 15 1 0.10 -0.04 -0.09 0.16 -0.38 -0.17 0.01 0.05 0.04 16 8 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 0.01 17 1 0.12 -0.04 0.07 0.15 0.00 0.17 -0.04 0.00 -0.07 18 7 -0.23 0.08 0.09 0.00 0.15 -0.15 -0.11 -0.13 -0.14 16 17 18 A A A Frequencies -- 1032.7179 1075.1417 1122.2287 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0707 0.3300 37.8800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.04 0.01 0.07 0.01 0.00 0.01 2 1 -0.08 0.05 0.08 -0.01 0.37 -0.13 0.00 0.07 -0.01 3 1 -0.09 0.18 0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 4 1 -0.03 -0.29 0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 5 6 -0.03 0.03 0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 6 1 0.01 -0.13 0.27 0.09 0.15 0.03 0.04 -0.16 0.45 7 1 0.08 0.01 -0.20 0.08 -0.04 0.39 0.17 0.03 -0.26 8 1 0.06 -0.07 -0.06 0.03 0.20 -0.33 0.10 -0.09 -0.21 9 6 0.00 0.04 -0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 10 1 -0.14 -0.14 -0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 11 1 0.18 0.06 0.15 0.23 0.08 0.26 -0.35 -0.08 -0.02 12 1 -0.03 -0.10 0.04 0.01 -0.12 0.12 0.34 0.25 0.28 13 6 0.00 -0.09 0.06 0.00 0.01 0.00 0.07 0.03 0.03 14 1 0.02 -0.16 -0.43 0.00 0.01 0.04 0.10 0.03 0.09 15 1 0.00 0.40 0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 16 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 17 1 -0.28 0.00 -0.29 0.03 0.00 0.03 0.16 -0.02 0.18 18 7 0.00 0.05 -0.03 0.00 -0.01 0.00 0.02 0.01 0.04 19 20 21 A A A Frequencies -- 1132.5294 1183.9089 1219.1763 Red. masses -- 1.2687 3.3467 1.2609 Frc consts -- 0.9587 2.7638 1.1043 IR Inten -- 6.7724 90.6773 8.2018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 2 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 3 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 4 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 5 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 6 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 7 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 8 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 9 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 10 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 11 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 12 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 13 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 14 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 15 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 16 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 17 1 -0.26 -0.01 -0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 18 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 22 23 24 A A A Frequencies -- 1275.8673 1289.2703 1329.5571 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9993 1.5422 19.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.09 0.09 -0.02 -0.04 0.00 0.04 -0.06 2 1 0.05 0.35 -0.12 -0.14 0.20 0.15 -0.05 -0.10 0.13 3 1 -0.16 -0.36 -0.03 -0.22 0.20 0.00 0.01 0.15 -0.02 4 1 -0.13 -0.05 -0.22 -0.02 -0.34 0.03 0.04 -0.10 0.14 5 6 0.07 0.09 0.06 0.09 -0.04 -0.02 -0.01 0.05 -0.04 6 1 -0.18 -0.24 -0.09 -0.02 0.08 -0.35 -0.02 -0.12 0.11 7 1 -0.16 0.07 -0.43 -0.24 -0.01 0.17 0.02 0.04 -0.09 8 1 0.04 -0.23 0.33 -0.12 0.11 0.24 0.02 -0.12 0.05 9 6 0.05 0.04 0.03 0.08 -0.04 -0.05 0.00 0.06 -0.05 10 1 -0.02 -0.06 -0.01 -0.28 0.11 -0.02 -0.10 -0.16 -0.12 11 1 0.03 0.03 0.01 -0.28 -0.04 0.09 0.09 0.07 0.22 12 1 0.01 -0.03 0.01 0.26 0.15 0.18 0.02 -0.17 0.16 13 6 0.00 0.04 0.04 0.01 -0.03 -0.04 0.01 0.09 -0.06 14 1 0.21 0.02 0.02 -0.13 0.00 0.05 -0.25 0.14 0.16 15 1 0.15 0.00 0.03 -0.13 0.05 -0.01 0.47 -0.24 -0.15 16 8 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.00 -0.02 0.03 17 1 0.03 -0.03 0.00 0.01 0.01 0.00 -0.33 -0.07 -0.34 18 7 -0.12 -0.13 -0.12 -0.16 0.07 0.07 0.00 -0.13 0.13 25 26 27 A A A Frequencies -- 1397.1417 1432.9895 1444.7677 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2056 3.0385 6.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 2 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 3 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.11 4 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 5 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 6 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 7 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.34 8 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 9 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 10 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 11 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 12 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 13 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 14 1 0.62 0.06 0.18 0.59 -0.09 -0.23 -0.06 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 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 18 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 28 29 30 A A A Frequencies -- 1451.9221 1486.1099 1495.8814 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2224 0.1090 5.2988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 2 1 -0.07 0.21 -0.06 0.10 -0.14 -0.02 0.03 0.17 -0.20 3 1 -0.02 0.18 0.06 -0.31 0.18 0.05 0.21 0.13 0.06 4 1 0.07 0.20 -0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 5 6 0.01 0.02 -0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 6 1 0.08 -0.14 0.28 0.22 0.41 0.03 0.02 0.04 0.02 7 1 -0.02 0.03 0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 8 1 -0.12 -0.13 0.29 -0.15 0.02 0.21 0.00 -0.23 0.14 9 6 -0.06 -0.03 -0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 10 1 0.37 0.19 0.06 0.22 -0.08 -0.03 -0.23 0.44 0.11 11 1 0.37 0.01 0.20 -0.24 0.01 0.04 -0.22 0.02 0.45 12 1 0.21 0.22 0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 14 1 -0.10 0.00 0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 15 1 -0.06 0.04 0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 18 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1501.2783 1503.6266 1513.5472 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4413 1.2056 25.6382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 2 1 -0.02 0.28 -0.21 -0.26 0.09 0.34 0.14 -0.13 -0.12 3 1 0.28 0.17 0.07 -0.30 -0.02 -0.03 -0.20 0.26 0.07 4 1 0.08 0.06 0.11 0.18 0.34 0.01 -0.13 0.06 -0.36 5 6 0.02 -0.02 -0.04 -0.02 0.02 -0.03 0.01 0.03 -0.01 6 1 0.19 -0.06 0.37 0.02 0.04 0.01 -0.19 -0.36 -0.01 7 1 -0.27 0.01 -0.01 0.27 0.02 0.22 -0.19 0.04 0.30 8 1 -0.24 0.31 0.20 0.01 -0.32 0.18 0.14 -0.13 -0.16 9 6 0.03 0.03 0.03 0.02 0.01 0.03 0.01 0.01 0.00 10 1 -0.07 -0.29 -0.07 -0.28 -0.19 -0.05 0.00 -0.02 -0.01 11 1 -0.23 -0.01 -0.26 0.04 -0.01 -0.27 -0.17 0.00 0.01 12 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.21 -0.05 -0.14 0.00 13 6 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 14 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 0.18 0.01 0.32 15 1 0.17 -0.03 -0.01 0.14 -0.04 0.00 0.20 0.31 0.05 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.03 0.00 0.03 0.05 0.00 0.03 0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 34 35 36 A A A Frequencies -- 1521.4102 1530.2252 1540.4665 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9412 17.1900 51.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 2 1 -0.19 0.12 0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 3 1 0.06 -0.23 -0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 4 1 0.17 0.06 0.28 0.02 -0.17 0.23 0.14 0.19 0.11 5 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 6 1 -0.12 -0.13 -0.09 0.04 0.25 -0.14 0.13 0.05 0.19 7 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 8 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 9 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 11 1 -0.39 0.00 0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 12 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 13 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 14 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.34 15 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 0.00 0.01 18 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 3074.3363 3085.3353 3088.5924 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7959 IR Inten -- 8.9898 1.8119 2.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 2 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 3 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 4 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 7 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 8 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 9 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 11 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 12 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 13 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 15 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3094.6799 3146.6838 3181.9263 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2572 4.2648 0.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.06 2 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 0.11 0.04 0.05 3 1 -0.02 -0.07 0.30 0.00 0.00 0.02 -0.02 -0.12 0.50 4 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 -0.44 0.18 0.20 5 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.01 6 1 0.39 -0.21 -0.19 0.03 -0.01 -0.02 0.13 -0.07 -0.06 7 1 0.03 0.51 -0.03 0.00 -0.02 0.00 -0.01 -0.16 0.01 8 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 -0.02 0.00 -0.01 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.05 10 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 0.03 0.14 -0.47 11 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 -0.02 0.33 -0.02 12 1 0.15 -0.06 -0.07 0.00 0.00 0.00 0.15 -0.07 -0.07 13 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 14 1 0.00 0.08 -0.01 0.05 0.78 -0.11 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4664 3186.2456 3189.6322 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6428 IR Inten -- 1.1448 0.4882 0.8739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 2 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 0.08 0.03 0.04 3 1 0.02 0.10 -0.39 0.01 0.04 -0.15 -0.01 -0.05 0.19 4 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 -0.15 0.06 0.07 5 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 6 1 0.09 -0.04 -0.04 -0.32 0.16 0.15 -0.43 0.21 0.21 7 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 8 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.08 0.02 0.04 9 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 10 1 0.03 0.12 -0.42 0.02 0.13 -0.42 0.00 -0.04 0.10 11 1 -0.03 0.64 -0.04 0.00 -0.14 0.02 -0.01 0.32 -0.03 12 1 -0.18 0.06 0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3198.9855 3206.1885 3824.7050 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1528 0.3598 105.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 2 1 0.64 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 3 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 4 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 6 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 7 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 8 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39859 673.33492 674.99268 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89392 -0.44773 Z 0.01018 0.44800 0.89398 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 443276.5 (Joules/Mol) 105.94564 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.62 307.12 367.91 385.43 413.19 (Kelvin) 492.15 511.15 565.22 623.85 645.64 793.93 1059.64 1206.50 1340.12 1413.40 1485.85 1546.89 1614.63 1629.46 1703.38 1754.12 1835.69 1854.97 1912.93 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.39 4423.28 4439.10 4443.79 4452.55 4527.37 4578.08 4581.73 4584.29 4589.16 4602.62 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= -289.218182 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 1.698 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 0.264547D-63 -63.577497 -146.392596 Total V=0 0.120532D+15 14.081102 32.422935 Vib (Bot) 0.518015D-76 -76.285658 -175.654219 Vib (Bot) 1 0.155460D+01 0.191617 0.441215 Vib (Bot) 2 0.929175D+00 -0.031903 -0.073458 Vib (Bot) 3 0.761160D+00 -0.118524 -0.272911 Vib (Bot) 4 0.722203D+00 -0.141341 -0.325449 Vib (Bot) 5 0.666908D+00 -0.175934 -0.405104 Vib (Bot) 6 0.542138D+00 -0.265890 -0.612235 Vib (Bot) 7 0.517546D+00 -0.286051 -0.658657 Vib (Bot) 8 0.456067D+00 -0.340972 -0.785116 Vib (Bot) 9 0.400712D+00 -0.397168 -0.914513 Vib (Bot) 10 0.382539D+00 -0.417324 -0.960923 Vib (Bot) 11 0.283904D+00 -0.546828 -1.259119 Vib (V=0) 0.236015D+02 1.372940 3.161312 Vib (V=0) 1 0.213302D+01 0.328996 0.757541 Vib (V=0) 2 0.155516D+01 0.191775 0.441579 Vib (V=0) 3 0.141069D+01 0.149433 0.344082 Vib (V=0) 4 0.137839D+01 0.139374 0.320920 Vib (V=0) 5 0.133353D+01 0.125002 0.287827 Vib (V=0) 6 0.123750D+01 0.092547 0.213097 Vib (V=0) 7 0.121962D+01 0.086225 0.198540 Vib (V=0) 8 0.117675D+01 0.070686 0.162760 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052906 0.121822 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 11.931254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000127 0.000000295 0.000000952 2 1 0.000000346 -0.000000190 -0.000000249 3 1 0.000000784 -0.000000272 -0.000000726 4 1 0.000000346 0.000000047 -0.000000705 5 6 -0.000000394 -0.000000017 0.000000556 6 1 -0.000000718 0.000000807 -0.000000211 7 1 -0.000000853 0.000000007 -0.000000372 8 1 -0.000000541 0.000000577 0.000000042 9 6 0.000000157 0.000000609 -0.000000826 10 1 0.000000482 0.000000101 -0.000000118 11 1 -0.000000256 -0.000000345 -0.000000071 12 1 -0.000000482 0.000000535 -0.000000379 13 6 -0.000001306 -0.000000468 0.000001096 14 1 -0.000000124 -0.000000714 0.000000574 15 1 0.000000566 -0.000000263 0.000000289 16 8 0.000000755 -0.000000301 0.000000603 17 1 0.000000352 -0.000000617 0.000000709 18 7 0.000000757 0.000000208 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000559 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 --- 0.50177 0.62234 0.67050 0.68259 0.77018 Eigenvalues --- 0.78040 0.82658 0.87219 0.90537 0.92426 Eigenvalues --- 0.93057 0.96058 1.12679 Angle between quadratic step and forces= 83.12 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000003 -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 -0.75794 0.00000 0.00000 0.00001 0.00001 -0.75794 Y1 2.85189 0.00000 0.00000 0.00000 0.00000 2.85188 Z1 -0.22444 0.00000 0.00000 0.00001 0.00001 -0.22442 X2 0.86240 0.00000 0.00000 -0.00001 -0.00001 0.86238 Y2 3.59685 0.00000 0.00000 -0.00001 -0.00001 3.59684 Z2 0.80235 0.00000 0.00000 0.00005 0.00004 0.80239 X3 -0.65218 0.00000 0.00000 0.00006 0.00005 -0.65213 Y3 3.36690 0.00000 0.00000 0.00000 0.00000 3.36690 Z3 -2.21843 0.00000 0.00000 0.00002 0.00001 -2.21842 X4 -2.50139 0.00000 0.00000 -0.00001 -0.00001 -2.50140 Y4 3.58572 0.00000 0.00000 -0.00001 -0.00001 3.58571 Z4 0.59108 0.00000 0.00000 -0.00003 -0.00002 0.59106 X5 -0.87907 0.00000 0.00000 -0.00001 -0.00001 -0.87907 Y5 -0.71960 0.00000 0.00000 -0.00001 -0.00001 -0.71960 Z5 2.75634 0.00000 0.00000 0.00000 0.00000 2.75635 X6 -2.55587 0.00000 0.00000 0.00000 0.00000 -2.55587 Y6 0.13356 0.00000 0.00000 0.00001 0.00001 0.13358 Z6 3.59518 0.00000 0.00000 0.00000 0.00000 3.59518 X7 -0.99067 0.00000 0.00000 -0.00004 -0.00004 -0.99070 Y7 -2.77314 0.00000 0.00000 -0.00001 -0.00001 -2.77315 Z7 2.88851 0.00000 0.00000 0.00000 -0.00001 2.88851 X8 0.82603 0.00000 0.00000 -0.00001 0.00000 0.82603 Y8 -0.04457 0.00000 0.00000 -0.00003 -0.00002 -0.04459 Z8 3.68903 0.00000 0.00000 0.00001 0.00001 3.68903 X9 -2.96862 0.00000 0.00000 0.00000 0.00000 -2.96862 Y9 -1.07798 0.00000 0.00000 0.00001 0.00000 -1.07797 Z9 -1.40247 0.00000 0.00000 0.00000 0.00000 -1.40248 X10 -2.87610 0.00000 0.00000 0.00001 0.00001 -2.87609 Y10 -0.49436 0.00000 0.00000 0.00002 0.00002 -0.49435 Z10 -3.37725 0.00000 0.00000 0.00000 0.00000 -3.37725 X11 -2.90309 0.00000 0.00000 -0.00001 0.00000 -2.90309 Y11 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13363 Z11 -1.26795 0.00000 0.00000 -0.00001 -0.00001 -1.26796 X12 -4.71060 0.00000 0.00000 0.00000 0.00000 -4.71060 Y12 -0.38165 0.00000 0.00000 0.00001 0.00000 -0.38165 Z12 -0.55112 0.00000 0.00000 -0.00001 0.00000 -0.55112 X13 1.71033 0.00000 0.00000 0.00000 0.00000 1.71033 Y13 -1.07007 0.00000 0.00000 -0.00001 0.00000 -1.07008 Z13 -1.15446 0.00000 0.00000 0.00001 0.00001 -1.15445 X14 1.56647 0.00000 0.00000 0.00002 0.00003 1.56650 Y14 -3.11370 0.00000 0.00000 -0.00001 0.00000 -3.11370 Z14 -0.89379 0.00000 0.00000 0.00006 0.00006 -0.89373 X15 1.65071 0.00000 0.00000 -0.00002 -0.00002 1.65069 Y15 -0.59671 0.00000 0.00000 -0.00006 -0.00005 -0.59676 Z15 -3.16632 0.00000 0.00000 0.00000 0.00000 -3.16632 X16 3.78824 0.00000 0.00000 0.00001 0.00001 3.78825 Y16 -0.16395 0.00000 0.00000 0.00004 0.00005 -0.16391 Z16 0.11022 0.00000 0.00000 -0.00003 -0.00003 0.11019 X17 4.64261 0.00000 0.00000 -0.00001 -0.00001 4.64260 Y17 1.13294 0.00000 0.00000 0.00002 0.00003 1.13297 Z17 -0.85193 0.00000 0.00000 -0.00007 -0.00008 -0.85200 X18 -0.75606 0.00000 0.00000 0.00000 0.00000 -0.75606 Y18 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 Z18 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.839778D-12 Optimization completed. -- Stationary point found. 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TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 22 minutes 43.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 13:11:25 2014.