Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80350/Gau-4301.inp" -scrdir="/home/scan-user-1/run/80350/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4306. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425387.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.49559 0.79183 -0.00925 H -2.84655 0.2727 0.88415 H -2.87061 1.81533 -0.01128 H -2.82721 0.2743 -0.90819 C -0.49822 1.53075 1.23367 H -0.88678 1.02428 2.11816 H 0.59234 1.51568 1.24213 H -0.85137 2.56202 1.2144 C -0.49272 1.52991 -1.23666 H 0.59437 1.60087 -1.18677 H -0.78921 0.94861 -2.10818 H -0.93079 2.52747 -1.27114 C -0.43356 -0.62429 0.00891 H -0.76643 -1.06949 0.95131 H 0.65301 -0.50791 0.00639 N -0.99154 0.82477 0.00089 O -0.83325 -1.30161 -1.11734 H -1.54791 -1.92241 -0.92109 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 -2.495591 0.791827 -0.009252 2 1 0 -2.846546 0.272695 0.884146 3 1 0 -2.870606 1.815332 -0.011277 4 1 0 -2.827206 0.274300 -0.908185 5 6 0 -0.498218 1.530748 1.233674 6 1 0 -0.886784 1.024283 2.118158 7 1 0 0.592340 1.515684 1.242127 8 1 0 -0.851372 2.562015 1.214399 9 6 0 -0.492722 1.529909 -1.236660 10 1 0 0.594369 1.600873 -1.186765 11 1 0 -0.789206 0.948606 -2.108183 12 1 0 -0.930789 2.527467 -1.271143 13 6 0 -0.433562 -0.624286 0.008905 14 1 0 -0.766434 -1.069487 0.951314 15 1 0 0.653012 -0.507906 0.006389 16 7 0 -0.991542 0.824765 0.000888 17 8 0 -0.833253 -1.301609 -1.117339 18 1 0 -1.547907 -1.922414 -0.921089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091250 0.000000 3 H 1.090047 1.783841 0.000000 4 H 1.088983 1.792436 1.783566 0.000000 5 C 2.465840 2.686915 2.694275 3.404469 0.000000 6 H 2.677344 2.434818 3.015925 3.672392 1.090781 7 H 3.409580 3.674113 3.694970 4.225893 1.090695 8 H 2.708199 3.054631 2.477322 3.693633 1.090230 9 C 2.462271 3.408650 2.690235 2.671005 2.470340 10 H 3.404254 4.229968 3.665217 3.680296 2.656537 11 H 2.709583 3.693716 3.079035 2.459294 3.404640 12 H 2.655828 3.660518 2.420184 2.967305 2.730325 13 C 2.501533 2.719028 3.448380 2.716255 2.479599 14 H 2.716093 2.476455 3.698148 3.083874 2.629237 15 H 3.406355 3.691436 4.220620 3.682419 2.643420 16 N 1.504444 2.127432 2.124206 2.121105 1.503842 17 O 2.893734 3.246186 3.884521 2.550114 3.696181 18 H 3.016066 3.124714 4.067928 2.542110 4.203472 6 7 8 9 10 6 H 0.000000 7 H 1.787935 0.000000 8 H 1.783999 1.783222 0.000000 9 C 3.415516 2.705910 2.683573 0.000000 10 H 3.667259 2.430386 2.963030 1.090547 0.000000 11 H 4.228145 3.668082 3.694118 1.088746 1.785705 12 H 3.707946 3.108079 2.487050 1.090052 1.786562 13 C 2.715168 2.674469 3.432243 2.489074 2.727197 14 H 2.399975 2.934953 3.642010 3.408667 3.681574 15 H 3.029545 2.371844 3.625862 2.647748 2.423635 16 N 2.129228 2.127610 2.123745 1.509164 2.127904 17 O 3.985107 3.941641 4.512751 2.854416 3.235325 18 H 4.284522 4.591370 5.015533 3.623746 4.132007 11 12 13 14 15 11 H 0.000000 12 H 1.792619 0.000000 13 C 2.661303 3.437922 0.000000 14 H 3.665207 4.231360 1.094140 0.000000 15 H 2.944968 3.654313 1.092792 1.795295 0.000000 16 N 2.122371 2.126252 1.552789 2.131238 2.116743 17 O 2.459101 3.833405 1.373661 2.082708 2.025269 18 H 3.198058 4.506086 1.947252 2.200927 2.775805 16 17 18 16 N 0.000000 17 O 2.407686 0.000000 18 H 2.950691 0.966769 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529050 2.6799697 2.6732607 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8980847850 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 off. 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394738946 A.U. after 12 cycles NFock= 12 Conv=0.81D-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=65860396. 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= 2.92D+01 1.61D+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= 1.69D+00 1.93D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 1.55D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.80D-05 5.14D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.35D-08 1.22D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 8.36D-12 3.74D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.04D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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. ********************************************************************** Alpha occ. eigenvalues -- -19.35135 -14.63752 -10.47075 -10.41274 -10.41100 Alpha occ. eigenvalues -- -10.40421 -1.24407 -1.17542 -0.92493 -0.91952 Alpha occ. eigenvalues -- -0.90391 -0.80331 -0.73460 -0.70802 -0.69723 Alpha occ. eigenvalues -- -0.66949 -0.63563 -0.60347 -0.59486 -0.58372 Alpha occ. eigenvalues -- -0.57763 -0.57479 -0.57242 -0.52930 -0.48770 Alpha virt. eigenvalues -- -0.12465 -0.09724 -0.06801 -0.06445 -0.06157 Alpha virt. eigenvalues -- -0.05050 -0.02883 -0.02512 -0.01879 -0.01191 Alpha virt. eigenvalues -- 0.00020 0.00592 0.01066 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07482 0.29054 0.29676 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33223 0.37270 0.42194 0.43045 Alpha virt. eigenvalues -- 0.46478 0.53783 0.54782 0.56256 0.58448 Alpha virt. eigenvalues -- 0.59615 0.62409 0.64454 0.66445 0.66774 Alpha virt. eigenvalues -- 0.68397 0.69451 0.70824 0.72210 0.73159 Alpha virt. eigenvalues -- 0.74009 0.74211 0.75663 0.77510 0.78093 Alpha virt. eigenvalues -- 0.83375 0.89910 0.99057 1.03816 1.06064 Alpha virt. eigenvalues -- 1.19281 1.26036 1.26823 1.27819 1.30631 Alpha virt. eigenvalues -- 1.31439 1.42936 1.43224 1.55151 1.60217 Alpha virt. eigenvalues -- 1.60804 1.62949 1.63729 1.64958 1.65635 Alpha virt. eigenvalues -- 1.68987 1.69900 1.72327 1.82395 1.82527 Alpha virt. eigenvalues -- 1.83682 1.85775 1.86321 1.87871 1.89281 Alpha virt. eigenvalues -- 1.90810 1.91289 1.91709 1.93148 1.93502 Alpha virt. eigenvalues -- 2.05332 2.11108 2.11943 2.14371 2.20427 Alpha virt. eigenvalues -- 2.22420 2.23098 2.27091 2.39931 2.40658 Alpha virt. eigenvalues -- 2.41737 2.44833 2.45104 2.46117 2.47689 Alpha virt. eigenvalues -- 2.48929 2.50525 2.53016 2.63695 2.66898 Alpha virt. eigenvalues -- 2.68458 2.70198 2.73445 2.74434 2.74767 Alpha virt. eigenvalues -- 2.76823 2.81849 2.97620 3.03966 3.04953 Alpha virt. eigenvalues -- 3.06833 3.21007 3.22187 3.22351 3.23883 Alpha virt. eigenvalues -- 3.25621 3.28277 3.31120 3.33321 3.79726 Alpha virt. eigenvalues -- 3.98781 4.31192 4.33456 4.34016 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942853 0.387536 0.392175 0.386622 -0.042148 -0.003097 2 H 0.387536 0.514726 -0.023161 -0.023886 -0.003173 0.003275 3 H 0.392175 -0.023161 0.493642 -0.021887 -0.002640 -0.000391 4 H 0.386622 -0.023886 -0.021887 0.498382 0.004103 0.000037 5 C -0.042148 -0.003173 -0.002640 0.004103 4.920505 0.389141 6 H -0.003097 0.003275 -0.000391 0.000037 0.389141 0.506264 7 H 0.004072 0.000004 0.000011 -0.000187 0.389727 -0.023640 8 H -0.003456 -0.000341 0.002950 -0.000055 0.391287 -0.023212 9 C -0.046631 0.003938 -0.003375 -0.002795 -0.043549 0.003939 10 H 0.003874 -0.000202 0.000018 0.000042 -0.002701 0.000043 11 H -0.003009 0.000014 -0.000307 0.003212 0.003707 -0.000182 12 H -0.003247 0.000050 0.003405 -0.000542 -0.003301 -0.000009 13 C -0.033103 -0.002093 0.003676 -0.003714 -0.035537 -0.003337 14 H -0.005391 0.003617 -0.000039 0.000186 0.000339 0.003930 15 H 0.004594 -0.000034 -0.000145 0.000223 -0.000512 -0.000399 16 N 0.225048 -0.030494 -0.028535 -0.032503 0.232318 -0.029731 17 O -0.000065 -0.000481 0.000202 0.010526 0.002113 0.000025 18 H 0.001984 -0.000044 -0.000018 0.000209 -0.000082 -0.000013 7 8 9 10 11 12 1 C 0.004072 -0.003456 -0.046631 0.003874 -0.003009 -0.003247 2 H 0.000004 -0.000341 0.003938 -0.000202 0.000014 0.000050 3 H 0.000011 0.002950 -0.003375 0.000018 -0.000307 0.003405 4 H -0.000187 -0.000055 -0.002795 0.000042 0.003212 -0.000542 5 C 0.389727 0.391287 -0.043549 -0.002701 0.003707 -0.003301 6 H -0.023640 -0.023212 0.003939 0.000043 -0.000182 -0.000009 7 H 0.501383 -0.023129 -0.003413 0.003244 0.000016 -0.000318 8 H -0.023129 0.496955 -0.002436 -0.000522 0.000007 0.003102 9 C -0.003413 -0.002436 4.938322 0.389084 0.389099 0.391114 10 H 0.003244 -0.000522 0.389084 0.506094 -0.021549 -0.024004 11 H 0.000016 0.000007 0.389099 -0.021549 0.474034 -0.022318 12 H -0.000318 0.003102 0.391114 -0.024004 -0.022318 0.505143 13 C -0.002560 0.002796 -0.039772 -0.002215 -0.005793 0.003543 14 H -0.000734 -0.000069 0.004341 -0.000023 0.000338 -0.000158 15 H 0.004645 -0.000248 -0.004792 0.003712 -0.000242 -0.000043 16 N -0.029918 -0.027542 0.234238 -0.030271 -0.028627 -0.029308 17 O 0.000046 -0.000081 -0.004490 -0.000239 0.011039 0.000073 18 H 0.000004 0.000003 0.000024 0.000003 -0.000289 -0.000005 13 14 15 16 17 18 1 C -0.033103 -0.005391 0.004594 0.225048 -0.000065 0.001984 2 H -0.002093 0.003617 -0.000034 -0.030494 -0.000481 -0.000044 3 H 0.003676 -0.000039 -0.000145 -0.028535 0.000202 -0.000018 4 H -0.003714 0.000186 0.000223 -0.032503 0.010526 0.000209 5 C -0.035537 0.000339 -0.000512 0.232318 0.002113 -0.000082 6 H -0.003337 0.003930 -0.000399 -0.029731 0.000025 -0.000013 7 H -0.002560 -0.000734 0.004645 -0.029918 0.000046 0.000004 8 H 0.002796 -0.000069 -0.000248 -0.027542 -0.000081 0.000003 9 C -0.039772 0.004341 -0.004792 0.234238 -0.004490 0.000024 10 H -0.002215 -0.000023 0.003712 -0.030271 -0.000239 0.000003 11 H -0.005793 0.000338 -0.000242 -0.028627 0.011039 -0.000289 12 H 0.003543 -0.000158 -0.000043 -0.029308 0.000073 -0.000005 13 C 4.733824 0.386393 0.402656 0.165657 0.274883 -0.025495 14 H 0.386393 0.556277 -0.033416 -0.039585 -0.025124 -0.011222 15 H 0.402656 -0.033416 0.530465 -0.048997 -0.037644 0.005457 16 N 0.165657 -0.039585 -0.048997 6.963302 -0.062504 0.000460 17 O 0.274883 -0.025124 -0.037644 -0.062504 8.022283 0.297559 18 H -0.025495 -0.011222 0.005457 0.000460 0.297559 0.377102 Mulliken charges: 1 1 C -0.208612 2 H 0.170751 3 H 0.184418 4 H 0.182026 5 C -0.199595 6 H 0.177355 7 H 0.180748 8 H 0.183989 9 C -0.202847 10 H 0.175612 11 H 0.200851 12 H 0.176823 13 C 0.180188 14 H 0.160340 15 H 0.174717 16 N -0.403008 17 O -0.488121 18 H 0.354365 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328583 5 C 0.342498 9 C 0.350439 13 C 0.515245 16 N -0.403008 17 O -0.133757 APT charges: 1 1 C 0.166022 2 H 0.040946 3 H 0.055121 4 H 0.060990 5 C 0.181484 6 H 0.046042 7 H 0.050280 8 H 0.053702 9 C 0.172294 10 H 0.047214 11 H 0.076061 12 H 0.048758 13 C 0.702490 14 H -0.001593 15 H 0.009945 16 N -0.444954 17 O -0.576429 18 H 0.311628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323079 5 C 0.331507 9 C 0.344327 13 C 0.710842 16 N -0.444954 17 O -0.264801 Electronic spatial extent (au): = 820.3422 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5989 Y= 2.9736 Z= 0.9394 Tot= 6.4088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7935 YY= -24.7605 ZZ= -32.8079 XY= -0.5253 XZ= 0.4082 YZ= -0.4809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3271 YY= 2.3601 ZZ= -5.6873 XY= -0.5253 XZ= 0.4082 YZ= -0.4809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.6787 YYY= -49.3664 ZZZ= 19.4872 XYY= 18.9953 XXY= -17.4042 XXZ= 3.2624 XZZ= 31.1882 YZZ= -11.8033 YYZ= 4.2116 XYZ= -2.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.8946 YYYY= -317.7500 ZZZZ= -218.9302 XXXY= 52.0161 XXXZ= -9.7128 YYYX= 57.4604 YYYZ= -16.5732 ZZZX= -16.4805 ZZZY= -25.8341 XXYY= -99.4310 XXZZ= -98.0013 YYZZ= -90.3251 XXYZ= -2.0627 YYXZ= 2.0310 ZZXY= 19.7814 N-N= 2.848980847850D+02 E-N=-1.231881060389D+03 KE= 2.866399790018D+02 Exact polarizability: 50.334 1.399 53.155 0.346 1.463 50.586 Approx polarizability: 68.353 1.882 70.656 0.246 1.925 69.382 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 --- -0.0006 0.0004 0.0010 9.8176 22.9903 23.6956 Low frequencies --- 136.0803 212.9894 256.6923 Diagonal vibrational polarizability: 18.8025481 26.4717862 6.1028564 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 -- 136.0400 212.9872 256.6889 Red. masses -- 2.1577 1.1191 2.5689 Frc consts -- 0.0235 0.0299 0.0997 IR Inten -- 5.3498 2.4299 26.9993 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.08 -0.01 0.02 0.04 -0.03 0.14 -0.03 2 1 0.05 -0.27 -0.18 0.00 -0.18 -0.07 -0.07 -0.11 -0.19 3 1 -0.02 -0.10 0.11 0.00 0.03 0.28 0.04 0.17 0.30 4 1 0.10 0.07 -0.18 -0.05 0.23 -0.07 -0.11 0.45 -0.19 5 6 -0.04 -0.02 0.03 0.02 0.01 -0.01 0.04 -0.10 0.00 6 1 -0.20 0.04 -0.01 -0.32 0.28 0.00 0.22 -0.31 -0.04 7 1 -0.04 -0.13 0.16 0.01 -0.38 0.18 0.04 0.02 -0.15 8 1 0.07 0.02 -0.03 0.39 0.13 -0.23 -0.09 -0.14 0.23 9 6 0.04 0.10 0.03 -0.03 -0.03 -0.01 -0.07 0.12 -0.01 10 1 0.02 0.31 0.14 -0.05 0.20 0.09 -0.07 0.14 -0.05 11 1 0.23 0.03 0.00 0.18 -0.18 0.02 -0.09 0.17 -0.05 12 1 -0.15 0.01 -0.04 -0.22 -0.12 -0.16 -0.09 0.12 0.07 13 6 0.11 0.04 -0.07 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 14 1 0.38 0.09 0.05 -0.07 -0.02 -0.01 -0.03 0.09 0.03 15 1 0.10 0.09 -0.37 -0.02 -0.01 0.07 -0.02 0.03 0.01 16 7 0.04 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.03 -0.05 17 8 -0.17 -0.06 0.09 0.05 0.01 -0.02 0.13 -0.19 0.08 18 1 -0.11 -0.05 0.33 -0.02 0.07 -0.10 -0.24 0.20 0.00 4 5 6 A A A Frequencies -- 265.0440 290.1161 344.7829 Red. masses -- 1.1051 1.1280 1.6690 Frc consts -- 0.0457 0.0559 0.1169 IR Inten -- 0.5888 0.2240 42.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.05 0.00 -0.03 0.09 -0.03 2 1 0.03 -0.16 -0.06 -0.04 0.44 0.22 -0.10 0.00 -0.11 3 1 0.01 -0.01 0.19 0.02 0.06 -0.45 0.07 0.13 0.10 4 1 0.01 0.13 -0.06 -0.01 -0.32 0.21 -0.04 0.23 -0.11 5 6 0.00 0.03 0.00 0.02 -0.05 0.02 0.00 -0.11 0.05 6 1 0.28 -0.16 0.01 -0.01 -0.06 0.00 0.03 -0.22 0.00 7 1 0.00 0.36 -0.17 0.02 -0.11 0.02 0.00 -0.10 0.03 8 1 -0.32 -0.07 0.14 0.08 -0.03 0.05 -0.02 -0.11 0.18 9 6 0.03 -0.05 -0.01 -0.02 0.04 0.00 -0.04 -0.10 -0.06 10 1 0.00 0.28 0.18 -0.05 0.35 0.16 -0.03 -0.10 -0.10 11 1 0.35 -0.27 0.03 0.26 -0.13 0.02 -0.07 -0.19 0.01 12 1 -0.26 -0.18 -0.25 -0.29 -0.09 -0.16 -0.04 -0.11 -0.15 13 6 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.06 0.07 0.01 14 1 -0.07 -0.03 -0.01 0.02 0.01 -0.01 0.16 0.03 0.02 15 1 -0.02 -0.06 0.05 0.00 0.03 -0.03 0.05 0.17 -0.03 16 7 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.00 17 8 -0.02 0.03 -0.02 0.02 -0.04 0.00 -0.01 0.09 0.02 18 1 -0.10 0.11 -0.07 0.04 -0.06 0.02 0.53 -0.47 0.22 7 8 9 A A A Frequencies -- 356.0784 394.5263 432.7852 Red. masses -- 2.1848 1.5653 2.4898 Frc consts -- 0.1632 0.1435 0.2748 IR Inten -- 7.8413 33.9939 3.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.13 -0.05 0.04 0.07 0.05 0.10 -0.13 2 1 0.04 0.21 0.20 0.01 -0.02 0.06 -0.25 0.13 -0.23 3 1 0.11 0.16 0.13 0.01 0.06 0.19 0.22 0.16 -0.21 4 1 -0.18 0.13 0.19 -0.14 0.11 0.06 0.18 0.18 -0.23 5 6 -0.16 0.04 0.05 -0.01 0.06 -0.08 0.03 0.13 0.04 6 1 -0.25 0.03 0.00 0.06 0.13 -0.01 0.07 0.25 0.13 7 1 -0.16 0.14 0.20 -0.01 0.13 -0.14 0.03 0.22 0.01 8 1 -0.25 0.01 -0.02 -0.06 0.04 -0.17 -0.05 0.10 -0.15 9 6 0.05 -0.10 -0.02 0.08 0.06 0.08 -0.16 -0.03 0.10 10 1 0.06 -0.22 -0.02 0.07 0.08 0.24 -0.16 0.10 -0.10 11 1 0.00 -0.14 0.02 0.19 0.15 -0.02 -0.25 -0.02 0.12 12 1 0.16 -0.06 -0.10 0.07 0.06 0.13 -0.28 -0.08 0.19 13 6 0.10 -0.01 -0.11 -0.02 -0.04 -0.03 0.07 -0.13 -0.01 14 1 0.32 -0.05 -0.05 -0.03 -0.05 -0.04 0.13 -0.20 -0.02 15 1 0.09 0.10 -0.32 -0.02 0.01 0.02 0.07 -0.10 -0.08 16 7 0.00 0.00 0.01 -0.04 -0.03 -0.02 0.05 -0.07 0.11 17 8 0.03 -0.07 -0.05 -0.01 -0.07 -0.04 -0.02 -0.03 -0.05 18 1 -0.24 0.24 -0.03 0.50 -0.60 0.11 0.04 -0.09 -0.04 10 11 12 A A A Frequencies -- 449.6568 551.6161 737.0149 Red. masses -- 2.1171 3.0597 4.1949 Frc consts -- 0.2522 0.5485 1.3425 IR Inten -- 7.3659 2.3656 21.5998 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.06 -0.01 -0.05 -0.02 0.26 0.00 0.00 2 1 0.24 0.02 0.09 0.03 -0.20 -0.09 0.24 0.00 -0.01 3 1 0.16 0.02 0.11 -0.30 -0.16 -0.03 0.25 -0.01 -0.01 4 1 0.05 0.02 0.10 0.22 -0.13 -0.07 0.26 0.00 0.00 5 6 -0.11 -0.01 0.05 0.08 0.12 0.21 -0.04 -0.05 -0.10 6 1 -0.29 -0.08 -0.07 0.07 0.04 0.16 -0.06 0.00 -0.08 7 1 -0.11 0.07 0.31 0.08 0.05 0.17 -0.04 0.01 -0.07 8 1 -0.20 -0.04 0.03 0.13 0.14 0.31 -0.11 -0.08 -0.22 9 6 -0.05 0.08 -0.12 0.01 -0.03 -0.06 -0.09 -0.13 0.21 10 1 -0.05 0.19 -0.28 0.03 -0.16 -0.11 -0.09 -0.12 0.19 11 1 -0.14 0.08 -0.08 -0.06 -0.22 0.09 -0.08 -0.13 0.21 12 1 -0.17 0.04 -0.02 0.12 0.01 -0.31 -0.09 -0.14 0.19 13 6 -0.05 -0.07 0.05 -0.10 0.03 -0.11 -0.18 0.30 -0.11 14 1 -0.32 0.02 -0.01 -0.14 0.05 -0.12 -0.16 0.33 -0.09 15 1 -0.03 -0.24 0.26 -0.10 0.04 -0.08 -0.17 0.26 -0.05 16 7 0.12 0.01 -0.05 -0.02 0.18 0.07 0.01 -0.03 -0.01 17 8 -0.03 -0.01 -0.01 0.01 -0.16 -0.08 0.03 -0.07 -0.01 18 1 0.20 -0.27 0.01 0.17 -0.32 0.01 0.00 -0.01 0.11 13 14 15 A A A Frequencies -- 839.4826 932.8338 983.1641 Red. masses -- 3.2595 2.4824 2.3577 Frc consts -- 1.3534 1.2727 1.3428 IR Inten -- 95.5129 22.1814 12.0425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.01 -0.18 0.00 -0.03 0.10 -0.02 -0.07 2 1 -0.26 0.09 0.03 0.08 0.00 0.06 0.35 0.09 0.09 3 1 0.26 0.09 -0.01 -0.17 0.01 0.06 0.19 0.02 0.13 4 1 -0.29 0.07 -0.01 -0.28 -0.04 0.03 -0.38 0.02 0.09 5 6 0.08 0.05 0.17 0.05 0.03 -0.02 0.04 0.12 0.14 6 1 0.04 0.23 0.25 -0.17 -0.16 -0.22 0.06 -0.08 0.04 7 1 0.09 0.25 0.24 0.05 0.08 0.28 0.03 -0.10 -0.01 8 1 -0.13 -0.04 -0.23 -0.05 0.00 0.10 0.16 0.16 0.34 9 6 0.06 0.02 -0.12 -0.04 -0.09 0.16 -0.07 -0.07 0.03 10 1 0.05 0.18 -0.14 -0.04 0.01 -0.04 -0.09 -0.08 0.37 11 1 0.05 0.19 -0.22 -0.10 -0.08 0.17 0.19 0.22 -0.26 12 1 -0.12 -0.05 0.22 -0.09 -0.11 0.12 0.05 -0.01 0.18 13 6 -0.08 0.20 -0.02 0.09 0.02 -0.04 0.01 -0.05 0.01 14 1 -0.04 0.14 -0.04 -0.36 0.23 -0.11 0.04 0.00 0.05 15 1 -0.06 0.05 0.04 0.14 -0.33 0.29 0.00 0.05 -0.04 16 7 0.08 -0.25 -0.01 0.16 0.07 -0.12 -0.11 -0.04 -0.18 17 8 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.03 0.02 18 1 -0.05 0.07 0.11 -0.01 0.06 0.21 0.01 0.00 -0.08 16 17 18 A A A Frequencies -- 1034.2574 1076.1470 1121.9869 Red. masses -- 1.2923 1.1953 1.4481 Frc consts -- 0.8145 0.8156 1.0740 IR Inten -- 19.9203 0.2814 37.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.00 0.00 0.08 0.00 0.00 0.02 2 1 -0.18 0.09 0.01 -0.36 -0.06 -0.10 -0.06 0.00 -0.01 3 1 0.29 0.05 -0.02 0.00 0.00 -0.17 0.02 0.01 -0.01 4 1 -0.05 0.10 -0.04 0.38 0.05 -0.09 0.07 0.01 -0.01 5 6 -0.04 -0.01 0.02 0.06 0.02 -0.04 -0.06 0.07 -0.04 6 1 0.13 0.09 0.15 -0.21 -0.16 -0.26 0.07 -0.25 -0.17 7 1 -0.04 -0.09 -0.22 0.06 0.09 0.35 -0.07 -0.31 -0.18 8 1 0.10 0.04 -0.02 -0.13 -0.04 0.10 0.22 0.18 0.43 9 6 -0.03 0.04 -0.02 -0.06 -0.02 -0.04 0.06 -0.06 -0.03 10 1 -0.02 -0.17 0.14 -0.08 -0.11 0.38 0.04 0.26 -0.14 11 1 0.07 -0.09 0.03 0.23 0.17 -0.27 -0.07 0.18 -0.15 12 1 0.15 0.11 -0.24 0.14 0.07 0.07 -0.19 -0.16 0.40 13 6 0.10 0.02 -0.05 0.01 0.00 0.00 0.02 0.05 0.06 14 1 -0.38 0.09 -0.19 -0.03 0.00 -0.02 0.02 -0.11 -0.02 15 1 0.13 -0.21 0.39 0.01 -0.01 0.03 0.02 0.05 0.12 16 7 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.05 17 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.08 18 1 -0.03 0.12 0.38 0.00 0.01 0.03 -0.04 0.06 0.22 19 20 21 A A A Frequencies -- 1133.4718 1184.4489 1218.0007 Red. masses -- 1.2654 3.3783 1.2556 Frc consts -- 0.9578 2.7924 1.0975 IR Inten -- 7.3353 90.9228 8.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.01 0.00 0.04 -0.05 -0.02 0.03 0.05 2 1 -0.29 0.16 0.05 0.32 -0.03 0.03 -0.13 -0.09 -0.06 3 1 0.51 0.09 -0.01 -0.14 -0.01 0.12 -0.10 0.00 -0.10 4 1 -0.23 0.16 -0.07 -0.07 -0.11 0.07 0.25 -0.01 -0.03 5 6 -0.01 0.05 -0.04 0.04 -0.04 0.00 -0.07 -0.02 0.05 6 1 -0.03 -0.18 -0.18 -0.07 0.07 0.02 0.20 0.12 0.25 7 1 -0.01 -0.12 0.03 0.04 0.13 0.10 -0.07 -0.08 -0.33 8 1 0.07 0.08 0.24 -0.10 -0.10 -0.16 0.15 0.05 -0.08 9 6 -0.01 0.04 0.03 -0.07 0.05 0.00 -0.02 -0.04 -0.01 10 1 0.01 -0.10 -0.03 -0.06 -0.23 0.23 -0.03 0.02 0.11 11 1 -0.03 -0.15 0.17 0.11 -0.13 0.06 0.08 0.10 -0.14 12 1 0.07 0.07 -0.21 0.17 0.15 -0.21 0.03 -0.02 0.13 13 6 -0.04 0.02 0.04 0.08 0.10 0.30 0.03 0.02 0.01 14 1 0.13 0.13 0.16 0.31 0.12 0.40 -0.03 0.44 0.18 15 1 -0.03 -0.08 -0.22 0.08 0.08 0.16 0.07 -0.31 -0.14 16 7 0.05 0.02 0.01 -0.01 0.00 -0.02 0.05 0.02 -0.04 17 8 0.00 -0.01 0.00 -0.06 -0.10 -0.23 -0.01 -0.01 0.00 18 1 0.02 -0.13 -0.33 -0.12 0.01 0.04 0.00 -0.14 -0.40 22 23 24 A A A Frequencies -- 1276.3092 1290.1935 1329.5875 Red. masses -- 2.0303 1.8777 1.7352 Frc consts -- 1.9486 1.8415 1.8073 IR Inten -- 5.5665 1.7463 19.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.11 0.02 -0.10 0.00 0.04 0.03 -0.05 2 1 -0.35 -0.14 -0.13 -0.21 0.19 0.08 0.15 0.02 -0.01 3 1 -0.04 -0.02 -0.26 0.35 0.03 0.00 -0.11 -0.03 0.13 4 1 0.36 0.08 -0.06 -0.18 0.20 -0.09 -0.12 -0.11 0.09 5 6 0.03 0.04 0.05 0.04 -0.09 0.01 0.06 0.02 -0.05 6 1 -0.05 -0.02 -0.03 -0.12 0.24 0.13 -0.15 -0.04 -0.17 7 1 0.03 0.01 0.03 0.05 0.29 0.05 0.05 -0.02 0.24 8 1 -0.03 0.01 0.02 -0.13 -0.15 -0.28 -0.18 -0.06 0.14 9 6 0.08 0.03 0.09 0.04 -0.09 -0.01 0.05 0.01 -0.03 10 1 0.11 0.04 -0.45 0.02 0.29 -0.06 0.05 0.06 -0.06 11 1 -0.25 -0.11 0.30 -0.11 0.21 -0.16 -0.12 -0.01 0.04 12 1 -0.22 -0.11 -0.19 -0.11 -0.14 0.31 -0.12 -0.07 0.08 13 6 0.04 -0.02 0.04 0.03 -0.03 0.03 0.09 0.03 -0.04 14 1 -0.01 0.13 0.09 -0.05 0.11 0.07 -0.24 0.49 0.06 15 1 0.01 0.18 0.12 0.01 0.15 0.02 0.13 -0.30 0.04 16 7 -0.11 -0.06 -0.17 -0.07 0.18 0.00 -0.13 -0.06 0.11 17 8 -0.02 0.00 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 18 1 -0.03 0.03 0.01 -0.01 -0.01 0.00 -0.03 -0.14 -0.45 25 26 27 A A A Frequencies -- 1397.7918 1431.9044 1445.6951 Red. masses -- 1.1773 1.2023 1.1427 Frc consts -- 1.3552 1.4524 1.4072 IR Inten -- 17.8037 2.8328 6.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.01 2 1 0.04 -0.02 0.01 -0.04 0.04 0.00 0.39 -0.05 0.14 3 1 0.07 0.03 -0.01 -0.08 -0.03 0.04 0.40 0.17 0.08 4 1 0.04 -0.01 -0.02 -0.07 0.00 0.02 0.42 -0.12 -0.11 5 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.04 0.00 0.00 -0.01 6 1 0.05 -0.03 0.01 0.17 0.09 0.11 0.00 0.03 0.01 7 1 -0.01 0.05 0.00 -0.02 0.04 0.20 0.00 0.01 0.05 8 1 0.10 0.03 -0.02 0.12 0.05 0.20 -0.01 0.00 0.05 9 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.03 0.06 10 1 -0.01 0.00 0.00 -0.01 0.04 -0.05 0.00 0.14 -0.30 11 1 0.05 -0.03 0.00 0.08 0.04 -0.06 0.12 0.30 -0.22 12 1 0.05 0.03 0.03 0.10 0.04 -0.07 0.12 0.02 -0.35 13 6 0.07 0.04 -0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 14 1 -0.07 -0.31 -0.24 -0.18 0.54 0.21 0.00 0.02 0.01 15 1 0.03 0.47 0.44 -0.09 0.63 0.05 0.01 -0.07 -0.03 16 7 0.03 0.00 -0.01 0.04 -0.03 0.03 -0.03 -0.01 0.02 17 8 -0.05 -0.03 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 -0.10 -0.16 -0.58 -0.01 0.06 0.12 0.00 0.01 0.02 28 29 30 A A A Frequencies -- 1452.0275 1486.3976 1495.0914 Red. masses -- 1.1450 1.0440 1.0648 Frc consts -- 1.4224 1.3590 1.4024 IR Inten -- 9.2599 0.2497 6.2808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 0.01 0.03 -0.03 -0.02 0.00 2 1 0.18 -0.05 0.06 0.17 -0.29 -0.08 0.13 0.15 0.15 3 1 0.20 0.08 -0.01 0.10 0.05 -0.37 0.03 0.01 0.05 4 1 0.22 -0.03 -0.07 -0.14 0.09 0.02 0.19 0.09 -0.14 5 6 -0.02 -0.04 -0.06 0.03 0.01 -0.01 -0.01 0.05 0.01 6 1 0.17 0.31 0.23 -0.09 0.22 0.07 0.43 -0.28 0.02 7 1 -0.01 0.24 0.34 0.01 -0.24 -0.08 -0.01 -0.39 0.29 8 1 0.20 0.05 0.37 -0.30 -0.10 0.17 -0.19 -0.04 -0.40 9 6 0.02 0.03 -0.04 -0.02 -0.02 -0.02 0.02 0.00 -0.03 10 1 0.01 -0.15 0.24 -0.04 0.39 -0.02 -0.01 0.11 0.23 11 1 -0.14 -0.24 0.19 0.00 -0.23 0.13 -0.24 -0.08 0.11 12 1 -0.17 -0.05 0.27 0.41 0.18 0.16 0.03 0.01 0.05 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.04 -0.07 -0.02 -0.02 0.00 -0.01 -0.09 0.03 0.00 15 1 0.01 -0.12 -0.02 0.00 0.02 -0.01 0.00 0.08 -0.07 16 7 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1500.9836 1504.3776 1514.2842 Red. masses -- 1.1183 1.0658 1.0875 Frc consts -- 1.4844 1.4212 1.4692 IR Inten -- 4.3524 0.4154 27.2708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.02 2 1 0.16 0.15 0.17 0.04 0.29 0.19 0.23 -0.22 -0.02 3 1 0.11 0.04 0.15 -0.32 -0.14 -0.09 0.10 0.04 -0.34 4 1 0.29 0.01 -0.14 -0.02 0.38 -0.21 -0.12 0.14 -0.03 5 6 0.03 0.02 0.05 0.00 0.00 -0.04 0.01 0.01 0.00 6 1 -0.31 -0.06 -0.15 0.15 0.22 0.17 -0.03 0.04 0.01 7 1 0.02 -0.05 -0.38 -0.01 -0.20 0.17 0.01 -0.19 -0.09 8 1 -0.12 -0.03 -0.06 -0.20 -0.07 0.17 -0.19 -0.06 -0.01 9 6 -0.01 0.04 -0.03 -0.02 0.01 0.03 0.03 0.01 -0.01 10 1 0.02 -0.22 -0.08 0.01 -0.18 -0.32 0.03 -0.31 0.20 11 1 0.26 -0.32 0.11 0.36 0.02 -0.12 -0.14 0.22 -0.09 12 1 -0.09 0.01 0.41 -0.06 -0.02 0.04 -0.36 -0.16 -0.14 13 6 0.00 -0.04 -0.02 0.00 0.03 0.01 -0.02 -0.02 -0.05 14 1 -0.04 0.18 0.07 0.03 -0.10 -0.05 0.29 0.14 0.15 15 1 -0.02 0.17 0.03 0.02 -0.11 0.01 -0.02 0.03 0.35 16 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.05 0.01 -0.03 -0.05 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1521.2242 1531.0631 1541.3118 Red. masses -- 1.0561 1.0744 1.0764 Frc consts -- 1.4399 1.4839 1.5067 IR Inten -- 32.3820 18.2898 47.9306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.02 -0.01 0.01 0.02 -0.01 2 1 0.25 -0.13 0.04 -0.03 0.31 0.17 -0.22 -0.12 -0.17 3 1 -0.02 -0.02 -0.38 -0.20 -0.09 0.17 0.17 0.07 0.19 4 1 -0.13 0.28 -0.10 0.15 0.13 -0.15 -0.04 -0.33 0.21 5 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 0.09 -0.35 -0.14 -0.12 0.03 -0.03 0.25 -0.05 0.07 7 1 -0.01 0.34 0.14 0.00 0.12 -0.09 -0.01 -0.15 0.23 8 1 0.40 0.13 -0.26 0.08 0.03 0.10 -0.08 -0.02 -0.12 9 6 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 10 1 0.00 0.03 -0.17 -0.03 0.33 0.14 0.00 -0.04 -0.26 11 1 0.18 -0.12 0.01 -0.24 -0.02 0.08 0.30 -0.13 -0.01 12 1 0.09 0.05 0.14 0.24 0.09 -0.09 0.05 0.03 0.21 13 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 -0.03 -0.01 -0.04 14 1 0.07 0.09 0.06 0.42 0.08 0.16 0.36 0.05 0.13 15 1 0.01 -0.11 0.05 -0.01 -0.14 0.42 -0.01 -0.14 0.34 16 7 -0.04 -0.01 0.03 0.00 -0.02 -0.01 -0.02 0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 37 38 39 A A A Frequencies -- 3075.5135 3085.4682 3088.8107 Red. masses -- 1.0555 1.0318 1.0312 Frc consts -- 5.8820 5.7874 5.7964 IR Inten -- 8.7098 2.0106 2.2371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 -0.01 2 1 0.01 0.03 -0.04 0.08 0.13 -0.22 -0.16 -0.25 0.42 3 1 0.01 -0.04 0.00 0.07 -0.21 0.00 -0.15 0.42 0.00 4 1 0.01 0.01 0.03 0.06 0.09 0.16 -0.12 -0.19 -0.34 5 6 0.00 0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 6 1 0.05 0.07 -0.12 -0.19 -0.25 0.42 -0.05 -0.06 0.10 7 1 -0.14 0.00 0.00 0.51 -0.01 0.00 0.15 0.00 0.00 8 1 0.04 -0.11 0.01 -0.16 0.46 -0.02 -0.04 0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 10 1 -0.04 0.00 0.00 -0.12 -0.01 -0.01 -0.35 -0.02 -0.02 11 1 0.01 0.01 0.02 0.02 0.04 0.06 0.08 0.15 0.22 12 1 0.01 -0.03 0.00 0.04 -0.09 0.00 0.14 -0.31 0.01 13 6 -0.03 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.25 -0.31 0.66 -0.04 -0.06 0.12 -0.02 -0.02 0.05 15 1 0.58 0.07 -0.01 0.10 0.01 0.00 0.06 0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.9126 3148.1428 3182.2545 Red. masses -- 1.0331 1.1152 1.1085 Frc consts -- 5.8303 6.5117 6.6141 IR Inten -- 1.3327 4.2114 0.0269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 2 1 -0.10 -0.15 0.25 -0.01 -0.01 0.02 0.16 0.25 -0.44 3 1 -0.08 0.24 0.00 0.01 -0.03 0.00 -0.18 0.51 0.01 4 1 -0.07 -0.11 -0.19 0.00 0.00 0.01 -0.03 -0.06 -0.08 5 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.03 0.03 -0.03 6 1 -0.07 -0.10 0.16 -0.02 -0.03 0.04 -0.17 -0.23 0.38 7 1 0.19 0.00 0.00 -0.05 0.00 0.00 -0.31 0.01 0.00 8 1 -0.06 0.17 0.00 0.00 0.00 0.00 0.07 -0.18 0.00 9 6 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 0.51 0.03 0.03 -0.02 0.00 0.00 0.16 0.01 0.01 11 1 -0.11 -0.22 -0.32 0.00 -0.01 -0.01 0.00 0.01 0.01 12 1 -0.20 0.43 -0.01 -0.01 0.04 0.00 0.06 -0.14 0.00 13 6 0.00 0.01 -0.01 -0.08 -0.03 0.04 0.00 0.00 0.00 14 1 -0.04 -0.06 0.11 0.19 0.25 -0.51 0.00 0.00 0.00 15 1 0.08 0.01 0.00 0.79 0.09 -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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4621 3186.1560 3189.8682 Red. masses -- 1.1088 1.1086 1.1083 Frc consts -- 6.6246 6.6306 6.6444 IR Inten -- 0.8646 0.7703 0.8872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 -0.02 0.02 0.00 0.02 -0.02 2 1 0.11 0.16 -0.28 0.07 0.11 -0.19 -0.06 -0.09 0.15 3 1 -0.11 0.32 0.01 -0.07 0.21 0.00 0.06 -0.17 0.00 4 1 -0.02 -0.04 -0.05 -0.01 -0.03 -0.04 0.02 0.04 0.06 5 6 -0.08 0.01 0.02 0.00 -0.07 0.04 -0.03 0.04 -0.01 6 1 0.12 0.17 -0.29 0.20 0.24 -0.42 -0.04 -0.04 0.07 7 1 0.68 -0.01 0.00 -0.04 -0.01 0.01 0.31 0.00 0.00 8 1 0.10 -0.32 0.02 -0.20 0.57 -0.01 0.13 -0.39 0.01 9 6 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.07 0.03 -0.01 10 1 -0.16 -0.01 -0.01 0.36 0.02 0.02 0.58 0.04 0.04 11 1 0.00 -0.02 -0.03 0.00 0.02 0.02 0.02 0.06 0.08 12 1 -0.07 0.16 0.00 0.13 -0.30 0.00 0.21 -0.50 0.01 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.03 0.01 0.02 -0.04 0.00 0.00 -0.01 15 1 0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3199.4123 3206.5159 3825.9677 Red. masses -- 1.1082 1.1082 1.0678 Frc consts -- 6.6833 6.7134 9.2091 IR Inten -- 0.1645 0.3557 104.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.08 -0.14 0.21 -0.02 -0.03 0.04 0.00 0.00 0.00 3 1 -0.14 0.41 -0.01 -0.04 0.11 0.00 0.00 0.00 0.00 4 1 0.24 0.39 0.68 0.06 0.10 0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 9 6 0.01 0.02 0.01 -0.03 -0.07 -0.06 0.00 0.00 0.00 10 1 -0.09 0.00 0.00 0.26 0.00 0.01 0.00 0.00 0.00 11 1 -0.06 -0.11 -0.17 0.23 0.45 0.66 0.00 0.00 0.00 12 1 0.04 -0.08 0.00 -0.18 0.38 -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 -0.01 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.05 0.04 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 -0.65 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39334 673.41850 675.10858 X -0.04611 0.84738 -0.52898 Y 0.88948 -0.20619 -0.40782 Z 0.45465 0.48932 0.74422 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12862 0.12830 Rotational constants (GHZ): 4.55291 2.67997 2.67326 Zero-point vibrational energy 443436.9 (Joules/Mol) 105.98396 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.73 306.44 369.32 381.34 417.41 (Kelvin) 496.07 512.32 567.63 622.68 646.95 793.65 1060.40 1207.83 1342.14 1414.55 1488.06 1548.33 1614.29 1630.81 1704.16 1752.43 1836.32 1856.30 1912.98 2011.11 2060.19 2080.03 2089.14 2138.59 2151.10 2159.58 2164.46 2178.71 2188.70 2202.86 2217.60 4424.97 4439.30 4444.10 4452.88 4529.47 4578.55 4581.72 4584.16 4589.50 4603.23 4613.46 5504.71 Zero-point correction= 0.168896 (Hartree/Particle) Thermal correction to Energy= 0.176570 Thermal correction to Enthalpy= 0.177514 Thermal correction to Gibbs Free Energy= 0.138313 Sum of electronic and zero-point Energies= -289.225843 Sum of electronic and thermal Energies= -289.218169 Sum of electronic and thermal Enthalpies= -289.217225 Sum of electronic and thermal Free Energies= -289.256426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.799 28.579 82.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 109.022 22.617 16.407 Vibration 1 0.614 1.917 2.859 Vibration 2 0.644 1.821 2.018 Vibration 3 0.666 1.751 1.684 Vibration 4 0.671 1.737 1.628 Vibration 5 0.686 1.692 1.473 Vibration 6 0.723 1.586 1.190 Vibration 7 0.732 1.563 1.139 Vibration 8 0.761 1.482 0.983 Vibration 9 0.794 1.399 0.850 Vibration 10 0.809 1.362 0.797 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.240170D-63 -63.619481 -146.489268 Total V=0 0.116737D+15 14.067207 32.390941 Vib (Bot) 0.470215D-76 -76.327703 -175.751032 Vib (Bot) 1 0.149625D+01 0.175004 0.402962 Vib (Bot) 2 0.931404D+00 -0.030862 -0.071062 Vib (Bot) 3 0.757907D+00 -0.120384 -0.277194 Vib (Bot) 4 0.730996D+00 -0.136085 -0.313347 Vib (Bot) 5 0.659120D+00 -0.181036 -0.416850 Vib (Bot) 6 0.536921D+00 -0.270090 -0.621905 Vib (Bot) 7 0.516087D+00 -0.287277 -0.661480 Vib (Bot) 8 0.453576D+00 -0.343350 -0.790593 Vib (Bot) 9 0.401723D+00 -0.396074 -0.911994 Vib (Bot) 10 0.381480D+00 -0.418528 -0.963697 Vib (Bot) 11 0.284054D+00 -0.546598 -1.258589 Vib (V=0) 0.228552D+02 1.358984 3.129177 Vib (V=0) 1 0.207758D+01 0.317558 0.731205 Vib (V=0) 2 0.155712D+01 0.192323 0.442841 Vib (V=0) 3 0.140798D+01 0.148596 0.342154 Vib (V=0) 4 0.138564D+01 0.141650 0.326161 Vib (V=0) 5 0.132731D+01 0.122972 0.283153 Vib (V=0) 6 0.123368D+01 0.091202 0.210000 Vib (V=0) 7 0.121857D+01 0.085851 0.197680 Vib (V=0) 8 0.117508D+01 0.070067 0.161335 Vib (V=0) 9 0.114139D+01 0.057434 0.132247 Vib (V=0) 10 0.112891D+01 0.052659 0.121252 Vib (V=0) 11 0.107505D+01 0.031430 0.072371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151963D+06 5.181739 11.931395 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001680 0.000014316 0.000007461 2 1 -0.000004376 -0.000003794 -0.000000040 3 1 -0.000007308 0.000000971 0.000004330 4 1 -0.000001322 0.000010870 -0.000005412 5 6 -0.000004257 -0.000015848 -0.000015872 6 1 0.000006165 -0.000001560 0.000007176 7 1 0.000006419 -0.000001218 0.000004998 8 1 0.000003929 -0.000001137 0.000007799 9 6 -0.000001085 0.000024020 -0.000018505 10 1 0.000004863 -0.000002389 -0.000001618 11 1 -0.000000212 0.000002057 0.000000217 12 1 0.000008417 0.000001099 0.000003947 13 6 -0.000059929 0.000014663 -0.000043150 14 1 0.000016369 -0.000016438 -0.000004613 15 1 -0.000007388 -0.000027519 -0.000007561 16 7 0.000013696 -0.000041690 0.000014335 17 8 0.000027199 0.000042185 0.000043211 18 1 0.000000498 0.000001410 0.000003295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059929 RMS 0.000017186 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 --- 0.00127 0.00266 0.00297 0.00336 0.00600 Eigenvalues --- 0.01024 0.01058 0.01624 0.01659 0.01735 Eigenvalues --- 0.04717 0.05464 0.06062 0.06266 0.06392 Eigenvalues --- 0.06499 0.06748 0.06816 0.07746 0.07888 Eigenvalues --- 0.10819 0.11001 0.11119 0.11235 0.11632 Eigenvalues --- 0.12601 0.13415 0.16579 0.19487 0.19831 Eigenvalues --- 0.21598 0.25287 0.41687 0.42466 0.44447 Eigenvalues --- 0.50332 0.62270 0.67090 0.68276 0.77058 Eigenvalues --- 0.78081 0.82685 0.87246 0.90619 0.92482 Eigenvalues --- 0.93103 0.96113 1.12761 Angle between quadratic step and forces= 78.91 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000007 0.000023 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.71598 0.00000 0.00000 -0.00008 -0.00009 -4.71607 Y1 1.49634 0.00001 0.00000 0.00005 0.00005 1.49639 Z1 -0.01748 0.00001 0.00000 -0.00012 -0.00012 -0.01761 X2 -5.37919 0.00000 0.00000 -0.00020 -0.00022 -5.37941 Y2 0.51532 0.00000 0.00000 -0.00116 -0.00116 0.51416 Z2 1.67079 0.00000 0.00000 -0.00086 -0.00087 1.66993 X3 -5.42466 -0.00001 0.00000 -0.00010 -0.00011 -5.42477 Y3 3.43048 0.00000 0.00000 0.00004 0.00005 3.43053 Z3 -0.02131 0.00000 0.00000 0.00123 0.00122 -0.02009 X4 -5.34265 0.00000 0.00000 -0.00004 -0.00004 -5.34268 Y4 0.51835 0.00001 0.00000 0.00130 0.00130 0.51966 Z4 -1.71622 -0.00001 0.00000 -0.00085 -0.00086 -1.71709 X5 -0.94150 0.00000 0.00000 -0.00004 -0.00006 -0.94156 Y5 2.89269 -0.00002 0.00000 0.00002 0.00003 2.89273 Z5 2.33131 -0.00002 0.00000 -0.00010 -0.00008 2.33123 X6 -1.67578 0.00001 0.00000 0.00042 0.00039 -1.67539 Y6 1.93561 0.00000 0.00000 -0.00013 -0.00012 1.93549 Z6 4.00274 0.00001 0.00000 0.00003 0.00004 4.00278 X7 1.11936 0.00001 0.00000 -0.00002 -0.00004 1.11932 Y7 2.86423 0.00000 0.00000 0.00050 0.00051 2.86474 Z7 2.34728 0.00000 0.00000 -0.00027 -0.00024 2.34704 X8 -1.60886 0.00000 0.00000 -0.00044 -0.00046 -1.60932 Y8 4.84151 0.00000 0.00000 -0.00011 -0.00010 4.84141 Z8 2.29488 0.00001 0.00000 0.00011 0.00012 2.29501 X9 -0.93111 0.00000 0.00000 0.00003 0.00003 -0.93108 Y9 2.89111 0.00002 0.00000 -0.00003 -0.00002 2.89109 Z9 -2.33695 -0.00002 0.00000 -0.00013 -0.00011 -2.33706 X10 1.12319 0.00000 0.00000 0.00010 0.00010 1.12330 Y10 3.02521 0.00000 0.00000 -0.00075 -0.00074 3.02447 Z10 -2.24266 0.00000 0.00000 -0.00046 -0.00043 -2.24309 X11 -1.49138 0.00000 0.00000 -0.00058 -0.00057 -1.49195 Y11 1.79261 0.00000 0.00000 0.00030 0.00030 1.79291 Z11 -3.98389 0.00000 0.00000 -0.00013 -0.00012 -3.98401 X12 -1.75894 0.00001 0.00000 0.00065 0.00065 -1.75828 Y12 4.77622 0.00000 0.00000 0.00024 0.00025 4.77647 Z12 -2.40211 0.00000 0.00000 0.00029 0.00030 -2.40181 X13 -0.81931 -0.00006 0.00000 -0.00009 -0.00010 -0.81941 Y13 -1.17973 0.00001 0.00000 0.00010 0.00011 -1.17962 Z13 0.01683 -0.00004 0.00000 0.00012 0.00014 0.01697 X14 -1.44835 0.00002 0.00000 0.00026 0.00024 -1.44812 Y14 -2.02104 -0.00002 0.00000 -0.00006 -0.00005 -2.02109 Z14 1.79772 0.00000 0.00000 0.00018 0.00019 1.79791 X15 1.23401 -0.00001 0.00000 -0.00006 -0.00007 1.23394 Y15 -0.95980 -0.00003 0.00000 -0.00017 -0.00016 -0.95997 Z15 0.01207 -0.00001 0.00000 0.00007 0.00010 0.01218 X16 -1.87374 0.00001 0.00000 -0.00001 -0.00002 -1.87376 Y16 1.55858 -0.00004 0.00000 -0.00008 -0.00007 1.55851 Z16 0.00168 0.00001 0.00000 -0.00001 0.00000 0.00168 X17 -1.57462 0.00003 0.00000 0.00005 0.00005 -1.57457 Y17 -2.45968 0.00004 0.00000 0.00003 0.00004 -2.45964 Z17 -2.11146 0.00004 0.00000 0.00029 0.00030 -2.11116 X18 -2.92512 0.00000 0.00000 0.00032 0.00032 -2.92480 Y18 -3.63284 0.00000 0.00000 -0.00023 -0.00022 -3.63306 Z18 -1.74061 0.00000 0.00000 0.00041 0.00041 -1.74019 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:27:13 2013.