Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80551/Gau-29397.inp" -scrdir="/home/scan-user-1/run/80551/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29398. 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 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444323.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)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.64605 -2.93609 -0.01191 C -5.14844 -2.92287 -0.08799 H -5.4947 -1.88849 -0.11867 H -5.45685 -3.45675 -0.98562 H -5.55096 -3.41927 0.79506 C -3.05037 -2.23026 -1.2601 H -3.3802 -1.18858 -1.20282 H -1.96707 -2.29309 -1.13033 C -3.18349 -2.20083 1.21564 H -3.56542 -2.71362 2.09863 H -2.09305 -2.19314 1.23795 H -3.56494 -1.17926 1.18852 C -3.15323 -4.36222 0.02007 H -2.06885 -4.3565 0.13556 H -3.61593 -4.87343 0.86434 H -3.42605 -4.84253 -0.91811 O -3.42168 -2.88664 -2.40823 H -4.11943 -2.40998 -2.87788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646053 -2.936089 -0.011910 2 6 0 -5.148445 -2.922874 -0.087990 3 1 0 -5.494697 -1.888485 -0.118674 4 1 0 -5.456853 -3.456750 -0.985617 5 1 0 -5.550963 -3.419271 0.795061 6 6 0 -3.050370 -2.230256 -1.260104 7 1 0 -3.380203 -1.188575 -1.202820 8 1 0 -1.967071 -2.293087 -1.130332 9 6 0 -3.183487 -2.200827 1.215641 10 1 0 -3.565416 -2.713616 2.098634 11 1 0 -2.093052 -2.193145 1.237946 12 1 0 -3.564936 -1.179263 1.188522 13 6 0 -3.153232 -4.362223 0.020074 14 1 0 -2.068846 -4.356499 0.135561 15 1 0 -3.615930 -4.873426 0.864338 16 1 0 -3.426050 -4.842530 -0.918111 17 8 0 -3.421681 -2.886637 -2.408234 18 1 0 -4.119434 -2.409984 -2.877877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504375 0.000000 3 H 2.127524 1.091234 0.000000 4 H 2.120894 1.088978 1.792339 0.000000 5 H 2.124464 1.090050 1.783643 1.783557 0.000000 6 C 1.552748 2.501098 2.719265 2.714920 3.448250 7 H 2.131372 2.716122 2.477162 3.082900 3.698612 8 H 2.117380 3.406501 3.692059 3.681526 4.221340 9 C 1.503815 2.466144 2.686940 3.404566 2.695633 10 H 2.123768 2.707599 3.052773 3.693560 2.477831 11 H 2.127420 3.409698 3.674837 4.225646 3.695495 12 H 2.129332 2.679023 2.436336 3.673306 3.019396 13 C 1.509223 2.462576 3.408972 2.671697 2.690516 14 H 2.127650 3.404289 4.229915 3.680378 3.665853 15 H 2.126498 2.657101 3.661414 2.969563 2.421512 16 H 2.122291 2.709396 3.693884 2.459493 3.078292 17 O 2.407313 2.892501 3.245888 2.547703 3.883122 18 H 2.952057 3.017514 3.126741 2.542648 4.069203 6 7 8 9 10 6 C 0.000000 7 H 1.094153 0.000000 8 H 1.092852 1.795033 0.000000 9 C 2.479496 2.629126 2.644195 0.000000 10 H 3.432205 3.641381 3.627364 1.090183 0.000000 11 H 2.675460 2.936538 2.373731 1.090690 1.783124 12 H 2.713878 2.398485 3.028343 1.090794 1.783968 13 C 2.488919 3.408669 2.647968 2.470208 2.684811 14 H 2.726202 3.680579 2.422914 2.656298 2.965205 15 H 3.437944 4.231647 3.654531 2.730056 2.488135 16 H 2.661216 3.665317 2.945050 3.404457 3.694922 17 O 1.373649 2.082824 2.025148 3.695882 4.512478 18 H 1.947406 2.200936 2.774932 4.204359 5.016452 11 12 13 14 15 11 H 0.000000 12 H 1.787971 0.000000 13 C 2.704088 3.415553 0.000000 14 H 2.428156 3.666312 1.090533 0.000000 15 H 3.105261 3.708711 1.090046 1.786560 0.000000 16 H 3.666702 4.228087 1.088722 1.785624 1.792800 17 O 3.942184 3.984006 2.854137 3.234432 3.833378 18 H 4.592738 4.284594 3.625314 4.132147 4.508463 16 17 18 16 H 0.000000 17 O 2.458862 0.000000 18 H 3.199804 0.966758 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): 4.5528765 2.6803011 2.6737451 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 284.9054525934 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) = -289.394706110 A.U. after 12 cycles NFock= 12 Conv=0.61D-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= 3.00D+01 1.33D+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= 1.33D+00 1.74D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.41D-03 1.52D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.37D-05 4.54D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.03D-08 1.07D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.45D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.09D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02877 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33229 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53803 0.54798 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64451 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72208 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99085 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19249 1.26024 1.26834 1.27808 1.30636 Alpha virt. eigenvalues -- 1.31473 1.42940 1.43199 1.55182 1.60222 Alpha virt. eigenvalues -- 1.60800 1.62961 1.63729 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68973 1.69917 1.72330 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90826 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11932 2.14374 2.20436 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39911 2.40659 Alpha virt. eigenvalues -- 2.41758 2.44844 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63705 2.66909 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73456 2.74439 2.74783 Alpha virt. eigenvalues -- 2.76837 2.81843 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31123 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33469 4.34015 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962752 0.225070 -0.030479 -0.032513 -0.028517 0.165934 2 C 0.225070 4.942776 0.387539 0.386621 0.392166 -0.033173 3 H -0.030479 0.387539 0.514768 -0.023886 -0.023187 -0.002095 4 H -0.032513 0.386621 -0.023886 0.498322 -0.021882 -0.003736 5 H -0.028517 0.392166 -0.023187 -0.021882 0.493679 0.003678 6 C 0.165934 -0.033173 -0.002095 -0.003736 0.003678 4.733930 7 H -0.039500 -0.005392 0.003613 0.000186 -0.000040 0.386348 8 H -0.048970 0.004592 -0.000034 0.000226 -0.000144 0.402650 9 C 0.232376 -0.042109 -0.003160 0.004100 -0.002644 -0.035591 10 H -0.027541 -0.003452 -0.000344 -0.000054 0.002949 0.002799 11 H -0.029919 0.004072 0.000004 -0.000187 0.000010 -0.002562 12 H -0.029725 -0.003092 0.003268 0.000036 -0.000387 -0.003341 13 C 0.234262 -0.046589 0.003935 -0.002799 -0.003366 -0.039808 14 H -0.030281 0.003874 -0.000202 0.000042 0.000019 -0.002214 15 H -0.029299 -0.003244 0.000049 -0.000538 0.003397 0.003542 16 H -0.028624 -0.003003 0.000014 0.003208 -0.000308 -0.005802 17 O -0.062566 -0.000103 -0.000480 0.010597 0.000203 0.274726 18 H 0.000485 0.001969 -0.000044 0.000201 -0.000018 -0.025482 7 8 9 10 11 12 1 N -0.039500 -0.048970 0.232376 -0.027541 -0.029919 -0.029725 2 C -0.005392 0.004592 -0.042109 -0.003452 0.004072 -0.003092 3 H 0.003613 -0.000034 -0.003160 -0.000344 0.000004 0.003268 4 H 0.000186 0.000226 0.004100 -0.000054 -0.000187 0.000036 5 H -0.000040 -0.000144 -0.002644 0.002949 0.000010 -0.000387 6 C 0.386348 0.402650 -0.035591 0.002799 -0.002562 -0.003341 7 H 0.556300 -0.033452 0.000315 -0.000068 -0.000731 0.003945 8 H -0.033452 0.530550 -0.000495 -0.000247 0.004626 -0.000399 9 C 0.000315 -0.000495 4.920427 0.391297 0.389736 0.389133 10 H -0.000068 -0.000247 0.391297 0.496947 -0.023141 -0.023210 11 H -0.000731 0.004626 0.389736 -0.023141 0.501423 -0.023638 12 H 0.003945 -0.000399 0.389133 -0.023210 -0.023638 0.506266 13 C 0.004341 -0.004802 -0.043560 -0.002437 -0.003422 0.003940 14 H -0.000023 0.003717 -0.002719 -0.000519 0.003259 0.000043 15 H -0.000158 -0.000042 -0.003286 0.003095 -0.000321 -0.000009 16 H 0.000337 -0.000241 0.003707 0.000006 0.000017 -0.000182 17 O -0.025104 -0.037691 0.002112 -0.000081 0.000045 0.000026 18 H -0.011226 0.005452 -0.000082 0.000003 0.000004 -0.000013 13 14 15 16 17 18 1 N 0.234262 -0.030281 -0.029299 -0.028624 -0.062566 0.000485 2 C -0.046589 0.003874 -0.003244 -0.003003 -0.000103 0.001969 3 H 0.003935 -0.000202 0.000049 0.000014 -0.000480 -0.000044 4 H -0.002799 0.000042 -0.000538 0.003208 0.010597 0.000201 5 H -0.003366 0.000019 0.003397 -0.000308 0.000203 -0.000018 6 C -0.039808 -0.002214 0.003542 -0.005802 0.274726 -0.025482 7 H 0.004341 -0.000023 -0.000158 0.000337 -0.025104 -0.011226 8 H -0.004802 0.003717 -0.000042 -0.000241 -0.037691 0.005452 9 C -0.043560 -0.002719 -0.003286 0.003707 0.002112 -0.000082 10 H -0.002437 -0.000519 0.003095 0.000006 -0.000081 0.000003 11 H -0.003422 0.003259 -0.000321 0.000017 0.000045 0.000004 12 H 0.003940 0.000043 -0.000009 -0.000182 0.000026 -0.000013 13 C 4.938359 0.389073 0.391118 0.389119 -0.004481 0.000025 14 H 0.389073 0.506153 -0.024010 -0.021553 -0.000240 0.000003 15 H 0.391118 -0.024010 0.505036 -0.022295 0.000073 -0.000005 16 H 0.389119 -0.021553 -0.022295 0.473977 0.011022 -0.000289 17 O -0.004481 -0.000240 0.000073 0.011022 8.022646 0.297586 18 H 0.000025 0.000003 -0.000005 -0.000289 0.297586 0.377019 Mulliken charges: 1 1 N -0.402945 2 C -0.208521 3 H 0.170721 4 H 0.182057 5 H 0.184392 6 C 0.180198 7 H 0.160309 8 H 0.174706 9 C -0.199559 10 H 0.183997 11 H 0.180726 12 H 0.177340 13 C -0.202908 14 H 0.175578 15 H 0.176896 16 H 0.200889 17 O -0.488291 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402945 2 C 0.328649 6 C 0.515214 9 C 0.342504 13 C 0.350456 17 O -0.133878 APT charges: 1 1 N -0.444961 2 C 0.165974 3 H 0.040971 4 H 0.061129 5 H 0.055060 6 C 0.702363 7 H -0.001592 8 H 0.009799 9 C 0.181498 10 H 0.053753 11 H 0.050281 12 H 0.046032 13 C 0.172400 14 H 0.047211 15 H 0.048820 16 H 0.076064 17 O -0.576479 18 H 0.311679 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.444961 2 C 0.323133 6 C 0.710569 9 C 0.331564 13 C 0.344495 17 O -0.264800 Electronic spatial extent (au): = 4493.2370 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -18.3273 Y= -12.7997 Z= -0.4967 Tot= 22.3599 Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.4262 YY= 3.5157 ZZ= -28.7457 XY= 48.8202 XZ= 5.1307 YZ= -1.9730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.6942 YY= -1.2164 ZZ= -33.4778 XY= 48.8202 XZ= 5.1307 YZ= -1.9730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0023 YYY= 176.4000 ZZZ= 28.1484 XYY= -18.9564 XXY= -96.9098 XXZ= -19.2645 XZZ= 93.3810 YZZ= 94.0609 YYZ= 26.9960 XYZ= -1.1001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1535.2024 YYYY= -1491.7646 ZZZZ= -315.3751 XXXY= -255.3801 XXXZ= 37.1696 YYYX= -628.5067 YYYZ= -172.4037 ZZZX= -63.6819 ZZZY= -105.1767 XXYY= -231.2339 XXZZ= -388.2500 YYZZ= -389.5654 XXYZ= -0.1178 YYXZ= -75.8123 ZZXY= -309.7387 N-N= 2.849054525934D+02 E-N=-1.231897009486D+03 KE= 2.866402149948D+02 Exact polarizability: 50.253 -0.367 49.954 1.291 -0.331 53.866 Approx polarizability: 68.242 -0.707 68.060 1.662 0.452 72.073 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 --- -15.5969 -6.4085 -0.0009 -0.0002 0.0008 8.8598 Low frequencies --- 128.6024 210.3629 254.9610 Diagonal vibrational polarizability: 20.4005849 12.0749331 21.4542541 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 -- 128.5854 210.3595 254.9583 Red. masses -- 2.1473 1.1234 2.4041 Frc consts -- 0.0209 0.0293 0.0921 IR Inten -- 5.0843 3.2485 30.8053 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.03 0.00 -0.01 0.01 0.00 0.03 0.06 0.00 2 6 0.04 -0.03 -0.10 -0.02 0.02 0.04 0.03 0.09 -0.10 3 1 0.05 -0.03 -0.32 0.01 0.02 -0.21 0.05 0.10 0.21 4 1 0.10 -0.20 -0.01 -0.06 -0.19 0.18 0.10 0.38 -0.29 5 1 -0.01 0.15 -0.02 0.00 0.25 0.17 -0.03 -0.19 -0.28 6 6 0.11 -0.08 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 7 1 0.38 0.00 0.12 -0.07 0.00 -0.03 0.04 0.01 -0.09 8 1 0.11 -0.37 -0.10 -0.02 0.07 0.02 0.02 0.00 -0.03 9 6 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.04 -0.04 0.08 10 1 0.07 -0.04 0.00 0.37 -0.24 0.01 0.10 -0.26 0.01 11 1 -0.04 0.20 -0.04 0.02 0.32 -0.23 -0.04 0.15 0.03 12 1 -0.20 -0.03 0.02 -0.30 -0.12 0.21 -0.22 -0.11 0.26 13 6 0.03 -0.03 0.10 -0.03 0.00 -0.04 0.07 0.07 -0.09 14 1 0.01 -0.03 0.34 -0.05 -0.02 0.24 0.06 0.11 -0.01 15 1 -0.15 -0.04 -0.01 -0.24 -0.10 -0.21 0.03 -0.02 -0.17 16 1 0.23 -0.02 0.04 0.21 0.12 -0.16 0.15 0.14 -0.15 17 8 -0.17 0.11 -0.01 0.06 -0.02 0.00 -0.13 -0.16 0.12 18 1 -0.12 0.31 0.12 -0.04 -0.14 0.02 0.28 0.12 -0.19 4 5 6 A A A Frequencies -- 264.6136 286.5739 342.0924 Red. masses -- 1.1105 1.1523 1.5453 Frc consts -- 0.0458 0.0558 0.1065 IR Inten -- 0.8664 0.0275 50.1097 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 2 6 0.02 0.02 -0.01 -0.01 -0.03 0.05 -0.03 -0.08 0.04 3 1 0.04 0.02 -0.20 -0.05 -0.03 0.47 -0.09 -0.11 -0.11 4 1 0.01 -0.14 0.09 -0.01 0.31 -0.16 -0.02 -0.23 0.13 5 1 0.01 0.19 0.08 0.03 -0.40 -0.14 0.05 0.04 0.14 6 6 -0.02 0.02 -0.01 0.00 -0.02 -0.01 0.03 -0.01 0.07 7 1 -0.07 0.00 -0.03 0.01 -0.01 0.00 0.09 0.01 0.04 8 1 -0.02 0.07 -0.04 0.00 -0.04 0.01 0.03 -0.05 0.14 9 6 -0.01 -0.02 0.03 0.02 0.04 -0.04 0.03 0.08 -0.07 10 1 -0.35 0.17 -0.01 0.04 0.09 0.00 0.00 0.21 -0.01 11 1 -0.01 -0.36 0.26 0.02 0.03 -0.07 0.03 0.03 -0.08 12 1 0.31 0.10 -0.14 0.03 0.04 -0.08 0.08 0.10 -0.19 13 6 0.03 0.01 -0.04 -0.02 -0.02 0.04 -0.04 -0.01 -0.09 14 1 0.00 0.02 0.28 -0.06 -0.03 0.41 -0.04 -0.05 -0.09 15 1 -0.21 -0.12 -0.25 -0.32 -0.10 -0.18 -0.06 -0.06 -0.14 16 1 0.32 0.14 -0.19 0.29 0.08 -0.11 -0.06 0.08 -0.13 17 8 -0.03 -0.03 0.02 0.02 0.02 -0.04 -0.02 -0.02 0.08 18 1 -0.12 -0.12 0.07 0.03 0.04 -0.04 0.57 0.43 -0.33 7 8 9 A A A Frequencies -- 354.2397 391.9565 432.2097 Red. masses -- 2.1986 1.6551 2.4984 Frc consts -- 0.1626 0.1498 0.2750 IR Inten -- 3.5863 27.2634 4.2639 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 -0.03 -0.01 -0.04 -0.04 -0.14 0.00 2 6 -0.01 0.04 0.17 -0.05 0.06 0.07 -0.04 0.16 -0.02 3 1 0.00 0.04 0.27 0.03 0.08 0.01 0.26 0.26 0.01 4 1 -0.19 0.07 0.21 -0.16 0.01 0.13 -0.17 0.29 -0.05 5 1 0.12 0.02 0.22 0.00 0.17 0.16 -0.21 0.25 -0.04 6 6 0.12 -0.10 -0.04 -0.02 -0.01 -0.06 -0.07 -0.05 0.12 7 1 0.36 -0.02 -0.05 -0.04 -0.02 -0.06 -0.15 -0.08 0.19 8 1 0.10 -0.36 -0.03 -0.03 0.00 0.01 -0.07 0.04 0.13 9 6 -0.16 0.04 0.04 -0.02 -0.11 0.02 -0.03 0.04 -0.13 10 1 -0.24 0.03 0.00 -0.08 -0.18 -0.05 0.04 0.19 -0.01 11 1 -0.16 0.13 0.19 -0.02 -0.17 0.06 -0.03 0.11 -0.19 12 1 -0.24 0.01 -0.02 0.03 -0.08 0.11 -0.08 0.01 -0.30 13 6 0.04 0.03 -0.13 0.08 0.04 0.10 0.15 -0.11 -0.02 14 1 0.06 0.07 -0.24 0.07 0.17 0.19 0.16 0.11 -0.04 15 1 0.16 -0.09 -0.13 0.08 0.07 0.12 0.26 -0.21 -0.02 16 1 -0.02 0.11 -0.15 0.20 -0.10 0.13 0.24 -0.12 -0.04 17 8 0.03 -0.01 -0.06 0.00 0.01 -0.09 0.01 0.03 0.06 18 1 -0.16 -0.08 0.15 0.49 0.37 -0.45 -0.05 -0.01 0.11 10 11 12 A A A Frequencies -- 447.3956 551.8329 736.4919 Red. masses -- 2.1518 3.0640 4.1950 Frc consts -- 0.2538 0.5497 1.3407 IR Inten -- 6.2245 2.1946 21.7715 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 -0.05 -0.01 -0.02 -0.03 0.19 0.01 0.01 -0.03 2 6 0.17 0.03 0.05 -0.01 0.01 -0.06 0.26 0.00 0.01 3 1 0.24 0.06 0.07 0.04 0.02 -0.21 0.24 -0.01 0.00 4 1 0.06 0.07 0.07 0.23 0.01 -0.14 0.26 0.00 0.01 5 1 0.17 0.08 0.07 -0.29 0.05 -0.16 0.25 -0.01 -0.01 6 6 -0.05 0.07 -0.04 -0.10 -0.11 -0.03 -0.18 -0.23 0.20 7 1 -0.31 -0.01 0.00 -0.14 -0.13 -0.01 -0.16 -0.23 0.24 8 1 -0.02 0.34 -0.10 -0.11 -0.09 0.00 -0.18 -0.17 0.20 9 6 -0.11 0.05 0.02 0.08 0.13 0.21 -0.04 -0.06 -0.09 10 1 -0.21 0.04 -0.03 0.12 0.20 0.27 -0.10 -0.15 -0.18 11 1 -0.12 0.25 0.22 0.08 0.13 0.12 -0.04 -0.07 -0.03 12 1 -0.29 -0.02 -0.10 0.07 0.12 0.11 -0.06 -0.07 -0.04 13 6 -0.06 -0.14 0.01 0.02 -0.03 -0.05 -0.09 0.25 -0.01 14 1 -0.06 -0.35 0.03 0.03 -0.02 -0.20 -0.09 0.22 -0.02 15 1 -0.18 -0.03 0.01 0.13 -0.28 -0.14 -0.09 0.24 -0.03 16 1 -0.16 -0.10 0.02 -0.06 0.19 -0.15 -0.08 0.25 -0.01 17 8 -0.03 0.00 -0.02 0.02 0.01 -0.18 0.03 0.02 -0.07 18 1 0.19 0.12 -0.21 0.17 0.16 -0.26 0.00 0.10 0.05 13 14 15 A A A Frequencies -- 838.7500 931.0870 981.6037 Red. masses -- 3.2698 2.4762 2.3404 Frc consts -- 1.3553 1.2648 1.3286 IR Inten -- 95.8577 22.3329 11.9898 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.11 0.22 0.16 -0.14 0.01 0.11 0.14 0.12 2 6 0.13 -0.02 0.05 -0.18 -0.03 -0.02 -0.10 0.05 0.04 3 1 0.27 0.02 -0.09 0.09 0.06 0.04 -0.35 -0.04 -0.13 4 1 0.29 0.05 -0.05 -0.28 0.05 -0.03 0.37 -0.06 -0.05 5 1 -0.25 0.05 -0.08 -0.18 0.05 0.03 -0.19 -0.10 -0.08 6 6 0.09 0.12 -0.17 0.09 -0.05 0.00 -0.01 -0.03 0.04 7 1 0.04 0.10 -0.10 -0.37 -0.21 0.13 -0.04 -0.04 -0.02 8 1 0.06 0.00 -0.06 0.14 0.41 -0.14 0.00 0.06 -0.02 9 6 -0.08 -0.12 -0.12 0.05 -0.03 0.02 -0.03 -0.06 -0.17 10 1 0.12 0.18 0.15 -0.05 0.09 0.04 -0.15 -0.22 -0.32 11 1 -0.08 -0.09 -0.33 0.04 0.21 0.21 -0.04 -0.04 0.09 12 1 -0.03 -0.11 -0.32 -0.16 -0.11 -0.25 -0.06 -0.07 0.05 13 6 -0.06 0.11 0.03 -0.04 0.19 0.00 0.07 -0.06 0.05 14 1 -0.05 0.21 -0.09 -0.03 -0.05 -0.01 0.09 -0.36 -0.11 15 1 0.12 -0.22 -0.06 -0.09 0.17 -0.04 -0.04 -0.17 -0.08 16 1 -0.05 0.29 -0.06 -0.10 0.19 0.01 -0.19 0.34 -0.07 17 8 -0.01 0.00 0.04 -0.02 0.00 -0.01 0.00 -0.01 -0.04 18 1 0.05 -0.06 -0.11 -0.02 0.16 0.16 -0.01 0.07 0.04 16 17 18 A A A Frequencies -- 1031.6069 1074.8946 1121.2448 Red. masses -- 1.2956 1.1949 1.4431 Frc consts -- 0.8123 0.8134 1.0689 IR Inten -- 20.0212 0.2175 37.2389 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.03 2 6 0.04 0.03 -0.03 0.00 0.06 0.04 0.00 0.01 0.01 3 1 -0.19 -0.04 0.08 -0.36 -0.06 -0.12 -0.05 0.00 -0.01 4 1 -0.05 -0.08 0.07 0.38 -0.10 0.01 0.08 -0.01 0.00 5 1 0.29 -0.05 0.04 -0.01 -0.14 -0.08 0.00 -0.01 0.00 6 6 0.10 -0.05 0.00 0.01 0.00 0.00 0.02 0.02 0.07 7 1 -0.38 -0.21 -0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.12 8 1 0.13 0.44 0.01 0.01 0.04 0.01 0.02 0.09 0.11 9 6 -0.04 0.02 0.00 0.06 -0.04 0.00 -0.06 -0.07 0.04 10 1 0.10 -0.03 0.03 -0.14 0.10 0.00 0.21 0.29 0.36 11 1 -0.03 -0.15 -0.19 0.05 0.26 0.25 -0.06 -0.01 -0.36 12 1 0.12 0.08 0.14 -0.21 -0.15 -0.27 0.08 -0.02 -0.28 13 6 -0.03 -0.04 0.03 -0.06 -0.02 -0.04 0.06 0.00 -0.07 14 1 -0.02 0.21 -0.08 -0.08 0.38 0.09 0.04 -0.26 0.16 15 1 0.15 -0.26 -0.01 0.14 0.04 0.10 -0.20 0.43 0.05 16 1 0.07 0.07 -0.06 0.23 -0.32 0.02 -0.07 -0.22 0.09 17 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.07 18 1 -0.03 0.28 0.29 0.00 0.02 0.03 -0.04 0.17 0.17 19 20 21 A A A Frequencies -- 1132.0714 1183.6967 1219.1044 Red. masses -- 1.2710 3.3855 1.2570 Frc consts -- 0.9597 2.7948 1.1007 IR Inten -- 6.2774 91.3334 8.8517 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.02 -0.01 -0.01 -0.01 0.06 -0.04 0.00 2 6 -0.02 0.06 -0.09 0.00 -0.07 0.01 -0.02 0.03 0.05 3 1 -0.30 -0.03 0.16 0.32 0.04 0.00 -0.13 -0.01 -0.11 4 1 -0.23 -0.14 0.10 -0.07 0.11 -0.07 0.24 -0.02 -0.01 5 1 0.51 -0.05 0.09 -0.14 0.10 0.04 -0.10 -0.08 -0.05 6 6 -0.04 0.03 0.03 0.08 0.22 0.24 0.03 0.00 0.03 7 1 0.13 0.07 0.19 0.30 0.29 0.31 -0.05 -0.05 0.47 8 1 -0.02 -0.15 -0.18 0.08 0.10 0.15 0.08 0.03 -0.34 9 6 -0.01 -0.06 0.02 0.04 0.02 -0.04 -0.07 0.05 0.00 10 1 0.06 0.19 0.20 -0.10 -0.09 -0.16 0.15 -0.10 0.01 11 1 -0.01 0.09 -0.09 0.04 0.03 0.16 -0.07 -0.25 -0.23 12 1 -0.03 -0.08 -0.26 -0.07 -0.02 0.06 0.20 0.16 0.23 13 6 -0.01 0.00 0.05 -0.07 -0.02 0.04 -0.02 0.01 -0.04 14 1 0.01 0.02 -0.10 -0.06 0.32 -0.09 -0.03 0.09 0.07 15 1 0.06 -0.20 -0.04 0.17 -0.26 0.04 0.03 0.12 0.05 16 1 -0.03 0.21 -0.05 0.12 0.12 -0.08 0.08 -0.17 0.02 17 8 0.00 0.00 -0.01 -0.06 -0.15 -0.20 -0.01 0.01 -0.01 18 1 0.02 -0.22 -0.27 -0.12 0.03 0.03 0.01 -0.28 -0.32 22 23 24 A A A Frequencies -- 1275.5225 1289.3490 1329.8406 Red. masses -- 2.0523 1.8731 1.7386 Frc consts -- 1.9673 1.8346 1.8116 IR Inten -- 6.0389 1.5429 19.2547 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.13 0.13 -0.07 -0.08 0.16 0.14 -0.12 0.00 2 6 -0.04 -0.09 -0.06 0.02 0.05 -0.09 -0.04 0.06 0.00 3 1 0.36 0.05 0.19 -0.20 -0.02 0.21 -0.16 0.01 -0.01 4 1 -0.35 0.10 -0.06 -0.20 -0.17 0.12 0.11 -0.13 0.05 5 1 0.02 0.22 0.14 0.34 0.00 0.04 0.11 -0.13 -0.04 6 6 -0.04 -0.05 0.00 0.03 0.04 -0.01 -0.09 0.05 -0.02 7 1 0.01 -0.02 -0.16 -0.06 0.01 0.12 0.25 0.19 -0.45 8 1 -0.01 -0.02 -0.22 0.00 -0.06 0.12 -0.14 -0.17 0.24 9 6 -0.03 -0.03 -0.05 0.04 0.06 -0.08 -0.06 0.05 0.00 10 1 0.04 0.00 0.00 -0.12 -0.18 -0.28 0.18 -0.15 -0.01 11 1 -0.03 -0.01 -0.04 0.04 -0.09 0.28 -0.05 -0.22 -0.10 12 1 0.06 0.01 0.01 -0.12 0.00 0.27 0.15 0.13 0.12 13 6 -0.08 -0.06 -0.07 0.04 0.03 -0.09 -0.05 0.03 0.01 14 1 -0.11 0.42 0.16 0.01 -0.17 0.23 -0.05 0.09 -0.02 15 1 0.22 0.10 0.19 -0.10 0.34 0.03 0.12 -0.10 0.02 16 1 0.25 -0.31 -0.04 -0.10 -0.26 0.10 0.13 -0.04 -0.01 17 8 0.02 0.02 0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.00 18 1 0.03 0.01 -0.03 -0.01 0.00 -0.01 0.03 0.33 0.34 25 26 27 A A A Frequencies -- 1396.8093 1433.2270 1443.2464 Red. masses -- 1.1744 1.1992 1.1429 Frc consts -- 1.3500 1.4514 1.4026 IR Inten -- 17.9998 2.8037 6.8412 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.01 0.00 0.04 0.04 -0.01 -0.03 0.02 0.00 2 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.07 -0.01 -0.01 3 1 0.04 0.02 -0.01 -0.05 -0.02 0.03 0.36 0.13 0.03 4 1 0.04 -0.01 -0.01 -0.08 0.02 0.01 0.39 -0.03 -0.14 5 1 0.07 -0.03 0.02 -0.10 0.05 -0.02 0.38 -0.01 0.19 6 6 0.06 -0.03 0.03 0.00 0.02 -0.09 0.00 0.00 0.00 7 1 -0.06 -0.06 -0.37 -0.20 -0.08 0.58 -0.01 0.00 0.02 8 1 0.01 0.15 0.64 -0.11 -0.27 0.56 0.01 0.00 -0.07 9 6 -0.01 0.00 0.00 -0.03 -0.03 -0.02 0.01 0.00 0.00 10 1 0.10 -0.04 0.02 0.11 0.14 0.14 -0.02 0.01 0.00 11 1 -0.01 -0.02 0.05 -0.02 0.15 0.12 0.00 0.02 0.01 12 1 0.05 0.02 -0.02 0.16 0.05 0.13 -0.02 -0.01 -0.01 13 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.07 0.00 14 1 -0.01 -0.01 0.00 -0.01 -0.08 0.01 0.00 -0.37 -0.03 15 1 0.05 0.01 0.04 0.10 -0.10 0.00 0.13 -0.34 -0.16 16 1 0.06 0.01 -0.02 0.08 -0.08 0.01 0.13 -0.37 0.18 17 8 -0.05 0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.09 -0.43 -0.42 -0.01 0.08 0.11 0.00 0.01 0.02 28 29 30 A A A Frequencies -- 1450.9749 1485.7428 1495.1736 Red. masses -- 1.1450 1.0452 1.0622 Frc consts -- 1.4202 1.3594 1.3991 IR Inten -- 8.8123 0.2890 5.2365 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.05 0.00 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.02 3 1 0.22 0.09 -0.01 0.20 0.08 -0.28 0.10 0.05 0.23 4 1 0.27 -0.05 -0.07 -0.12 -0.05 0.09 0.20 -0.18 0.02 5 1 0.25 -0.06 0.10 0.12 -0.35 -0.13 0.01 0.07 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 0.04 0.01 -0.04 -0.02 0.00 0.00 -0.10 -0.02 0.01 8 1 0.00 0.02 -0.09 0.00 -0.02 0.01 0.00 -0.11 0.03 9 6 -0.02 -0.03 -0.06 0.02 -0.01 0.01 -0.01 -0.01 0.05 10 1 0.20 0.29 0.23 -0.31 0.18 -0.03 -0.19 -0.32 -0.23 11 1 -0.02 0.18 0.39 0.02 0.07 -0.26 -0.01 0.45 -0.20 12 1 0.16 0.05 0.38 -0.07 -0.03 0.20 0.44 0.15 -0.21 13 6 0.02 -0.05 0.00 -0.02 -0.01 -0.03 0.02 -0.02 -0.01 14 1 0.01 0.25 -0.01 -0.05 -0.21 0.33 -0.01 0.16 0.19 15 1 -0.15 0.23 0.07 0.40 0.06 0.25 0.01 0.01 0.01 16 1 -0.13 0.25 -0.10 0.00 0.23 -0.14 -0.25 0.10 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1501.4477 1503.4092 1513.2413 Red. masses -- 1.1050 1.0836 1.0866 Frc consts -- 1.4677 1.4430 1.4660 IR Inten -- 3.4608 0.9267 26.6721 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.03 2 6 0.04 0.00 0.02 -0.03 -0.02 0.02 -0.02 0.02 0.01 3 1 -0.15 -0.07 -0.28 0.00 -0.01 -0.31 0.24 0.09 -0.17 4 1 -0.30 0.18 0.03 0.05 0.34 -0.23 -0.13 -0.13 0.12 5 1 -0.06 -0.12 -0.10 0.32 0.01 0.18 0.09 -0.32 -0.14 6 6 0.00 0.00 0.04 0.00 0.01 -0.03 -0.02 -0.03 -0.04 7 1 0.05 0.02 -0.17 -0.04 -0.01 0.15 0.29 0.07 0.21 8 1 0.02 0.06 -0.14 -0.03 -0.06 0.13 -0.02 0.30 0.20 9 6 -0.03 -0.03 -0.03 0.00 0.03 0.03 0.01 0.00 0.01 10 1 0.14 0.02 0.06 0.16 -0.19 -0.04 -0.19 0.03 -0.06 11 1 -0.03 0.26 0.24 0.01 -0.28 0.03 0.01 0.03 -0.20 12 1 0.28 0.09 0.10 -0.18 -0.05 -0.30 -0.03 -0.01 0.04 13 6 0.01 0.04 -0.02 0.02 -0.03 -0.02 0.03 -0.01 0.01 14 1 -0.03 -0.01 0.27 -0.01 0.22 0.29 0.03 0.31 -0.19 15 1 0.10 -0.35 -0.19 0.03 -0.01 0.01 -0.36 -0.04 -0.22 16 1 -0.30 -0.23 0.21 -0.34 0.13 0.01 -0.11 -0.19 0.14 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.04 -0.01 0.03 0.05 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1521.2336 1529.8958 1540.1717 Red. masses -- 1.0556 1.0783 1.0717 Frc consts -- 1.4393 1.4870 1.4979 IR Inten -- 32.4720 15.6431 52.3198 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.03 2 6 0.00 0.02 0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 3 1 0.25 0.10 -0.06 -0.06 -0.01 0.33 -0.20 -0.09 -0.22 4 1 -0.12 -0.23 0.19 0.15 -0.16 0.03 -0.04 0.35 -0.19 5 1 -0.02 -0.31 -0.19 -0.18 0.21 0.02 0.18 0.12 0.16 6 6 0.00 -0.01 -0.01 -0.04 -0.05 -0.03 -0.02 -0.03 -0.03 7 1 0.05 0.01 0.11 0.44 0.10 0.16 0.31 0.08 0.11 8 1 0.01 0.07 -0.07 -0.01 0.47 0.08 0.00 0.32 0.04 9 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 0.40 -0.31 -0.01 0.07 0.07 0.07 -0.08 -0.12 -0.10 11 1 -0.02 -0.04 0.36 0.00 -0.11 0.06 -0.01 0.28 -0.02 12 1 0.11 0.04 -0.39 -0.09 -0.03 0.01 0.27 0.09 -0.02 13 6 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 14 1 0.00 -0.16 -0.04 -0.04 -0.06 0.35 0.01 -0.20 -0.19 15 1 0.09 0.10 0.12 0.25 -0.11 0.05 0.02 0.19 0.13 16 1 0.17 0.07 -0.09 -0.21 0.08 0.01 0.32 0.06 -0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.03 37 38 39 A A A Frequencies -- 3074.6723 3085.8463 3089.0420 Red. masses -- 1.0559 1.0315 1.0312 Frc consts -- 5.8811 5.7874 5.7974 IR Inten -- 9.0372 1.7289 2.2356 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 3 1 0.02 -0.06 0.00 0.08 -0.25 0.01 -0.16 0.49 -0.02 4 1 0.01 0.02 0.03 0.05 0.09 0.15 -0.11 -0.20 -0.33 5 1 0.02 0.02 -0.04 0.07 0.10 -0.17 -0.16 -0.20 0.36 6 6 -0.03 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.25 0.73 0.04 -0.04 0.11 0.00 -0.02 0.05 0.00 8 1 0.58 -0.05 0.07 0.07 -0.01 0.01 0.06 0.00 0.01 9 6 0.00 0.01 0.01 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 10 1 0.04 0.05 -0.08 -0.18 -0.24 0.40 -0.04 -0.06 0.10 11 1 -0.12 0.00 0.00 0.53 0.00 0.00 0.14 0.00 0.00 12 1 0.04 -0.11 0.01 -0.19 0.49 -0.02 -0.04 0.11 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 14 1 -0.04 0.00 0.00 -0.11 0.00 -0.01 -0.35 -0.01 -0.04 15 1 0.01 0.01 -0.02 0.04 0.04 -0.08 0.15 0.16 -0.26 16 1 0.01 0.01 0.02 0.02 0.03 0.07 0.07 0.12 0.25 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 -- 3095.1822 3146.8670 3182.5253 Red. masses -- 1.0330 1.1151 1.1084 Frc consts -- 5.8307 6.5058 6.6144 IR Inten -- 1.2736 4.2782 0.0561 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 3 1 -0.10 0.30 -0.01 0.00 0.02 0.00 -0.17 0.52 -0.01 4 1 -0.07 -0.12 -0.20 0.00 0.01 0.01 0.03 0.05 0.11 5 1 -0.09 -0.12 0.21 0.01 0.01 -0.03 0.20 0.24 -0.45 6 6 0.00 -0.01 0.00 -0.08 0.05 -0.01 0.00 0.00 0.00 7 1 -0.04 0.12 0.00 0.18 -0.56 -0.03 0.00 0.01 0.00 8 1 0.08 0.00 0.01 0.79 -0.05 0.09 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.04 0.04 -0.01 10 1 -0.06 -0.08 0.14 0.00 -0.01 0.01 -0.04 -0.04 0.08 11 1 0.19 0.00 0.00 -0.04 0.00 0.00 0.34 0.01 0.00 12 1 -0.07 0.18 -0.01 -0.02 0.05 0.00 0.15 -0.40 0.02 13 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 14 1 0.50 0.01 0.05 -0.02 0.00 0.00 -0.19 0.00 -0.02 15 1 -0.21 -0.22 0.37 -0.01 -0.02 0.03 -0.08 -0.08 0.14 16 1 -0.11 -0.18 -0.35 0.00 -0.01 -0.01 0.00 -0.01 -0.02 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 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4709 3186.8313 3190.1588 Red. masses -- 1.1087 1.1086 1.1082 Frc consts -- 6.6245 6.6337 6.6449 IR Inten -- 0.9192 0.6952 0.8723 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.01 3 1 0.11 -0.35 0.01 -0.05 0.14 0.00 0.06 -0.18 0.00 4 1 -0.02 -0.03 -0.07 0.01 0.01 0.03 -0.02 -0.04 -0.08 5 1 -0.12 -0.15 0.29 0.05 0.06 -0.11 -0.06 -0.08 0.14 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 8 1 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 9 6 -0.08 0.01 0.02 0.00 -0.07 0.04 0.03 0.03 -0.03 10 1 0.11 0.17 -0.27 0.22 0.29 -0.49 -0.16 -0.22 0.36 11 1 0.66 0.00 0.01 0.00 -0.01 0.01 -0.29 0.00 -0.01 12 1 0.12 -0.34 0.02 -0.20 0.52 -0.02 0.05 -0.12 0.00 13 6 0.02 0.01 -0.01 0.04 0.02 -0.02 0.07 0.02 -0.02 14 1 -0.14 0.00 -0.02 -0.38 -0.01 -0.04 -0.56 -0.01 -0.07 15 1 -0.06 -0.07 0.12 -0.15 -0.16 0.28 -0.22 -0.24 0.41 16 1 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.01 -0.04 -0.09 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 -- 3199.9235 3206.4624 3825.0990 Red. masses -- 1.1081 1.1084 1.0678 Frc consts -- 6.6851 6.7141 9.2050 IR Inten -- 0.1639 0.3467 105.1239 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.08 0.00 0.01 0.02 0.00 0.00 0.00 3 1 -0.07 0.23 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 4 1 0.22 0.40 0.67 -0.06 -0.11 -0.18 0.00 0.00 0.00 5 1 -0.16 -0.21 0.36 0.05 0.06 -0.11 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.02 0.02 0.01 0.09 0.00 0.00 0.00 14 1 -0.10 0.00 -0.01 -0.26 -0.01 -0.02 0.00 0.00 0.00 15 1 0.04 0.04 -0.07 0.19 0.19 -0.32 0.00 0.00 0.00 16 1 -0.06 -0.10 -0.20 -0.21 -0.36 -0.71 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 0.49 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39582 673.33525 674.98627 X -0.07342 0.85820 -0.50804 Y -0.03229 0.50711 0.86128 Z 0.99678 0.07964 -0.00952 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55288 2.68030 2.67375 Zero-point vibrational energy 443167.0 (Joules/Mol) 105.91945 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.01 302.66 366.83 380.72 412.32 (Kelvin) 492.19 509.67 563.94 621.85 643.70 793.96 1059.65 1206.77 1339.62 1412.31 1484.25 1546.53 1613.22 1628.80 1703.07 1754.02 1835.19 1855.08 1913.34 2009.69 2062.09 2076.51 2087.63 2137.65 2151.22 2160.25 2163.07 2177.21 2188.71 2201.18 2215.96 4423.76 4439.84 4444.44 4453.27 4527.63 4578.94 4581.74 4585.13 4589.92 4603.97 4613.38 5503.46 Zero-point correction= 0.168793 (Hartree/Particle) Thermal correction to Energy= 0.176503 Thermal correction to Enthalpy= 0.177448 Thermal correction to Gibbs Free Energy= 0.138147 Sum of electronic and zero-point Energies= -289.225913 Sum of electronic and thermal Energies= -289.218203 Sum of electronic and thermal Enthalpies= -289.217258 Sum of electronic and thermal Free Energies= -289.256559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.758 28.635 82.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.980 22.673 16.617 Vibration 1 0.611 1.925 2.967 Vibration 2 0.643 1.825 2.041 Vibration 3 0.665 1.754 1.696 Vibration 4 0.671 1.738 1.631 Vibration 5 0.684 1.699 1.494 Vibration 6 0.721 1.591 1.202 Vibration 7 0.730 1.567 1.147 Vibration 8 0.759 1.487 0.993 Vibration 9 0.793 1.400 0.851 Vibration 10 0.807 1.367 0.804 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.286230D-63 -63.543285 -146.313822 Total V=0 0.124773D+15 14.096120 32.457516 Vib (Bot) 0.560476D-76 -76.251443 -175.575437 Vib (Bot) 1 0.158601D+01 0.200305 0.461219 Vib (Bot) 2 0.944039D+00 -0.025010 -0.057587 Vib (Bot) 3 0.763692D+00 -0.117082 -0.269591 Vib (Bot) 4 0.732343D+00 -0.135286 -0.311507 Vib (Bot) 5 0.668550D+00 -0.174866 -0.402644 Vib (Bot) 6 0.542073D+00 -0.265942 -0.612355 Vib (Bot) 7 0.519394D+00 -0.284503 -0.655093 Vib (Bot) 8 0.457396D+00 -0.339708 -0.782206 Vib (Bot) 9 0.402439D+00 -0.395300 -0.910212 Vib (Bot) 10 0.384110D+00 -0.415544 -0.956826 Vib (Bot) 11 0.283884D+00 -0.546860 -1.259191 Vib (V=0) 0.244322D+02 1.387962 3.195901 Vib (V=0) 1 0.216295D+01 0.335047 0.771475 Vib (V=0) 2 0.156827D+01 0.195422 0.449976 Vib (V=0) 3 0.141281D+01 0.150084 0.345582 Vib (V=0) 4 0.138675D+01 0.141998 0.326963 Vib (V=0) 5 0.133484D+01 0.125429 0.288812 Vib (V=0) 6 0.123746D+01 0.092530 0.213059 Vib (V=0) 7 0.122095D+01 0.086698 0.199630 Vib (V=0) 8 0.117765D+01 0.071017 0.163522 Vib (V=0) 9 0.114184D+01 0.057605 0.132640 Vib (V=0) 10 0.113051D+01 0.053274 0.122667 Vib (V=0) 11 0.107497D+01 0.031396 0.072292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151941D+06 5.181674 11.931246 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006100 0.000016989 0.000076785 2 6 -0.000058157 0.000014189 0.000025975 3 1 0.000053077 0.000017822 -0.000011514 4 1 -0.000009802 -0.000033203 0.000004008 5 1 0.000031688 -0.000019279 0.000006662 6 6 0.000004687 -0.000006042 -0.000024938 7 1 -0.000009723 0.000011275 0.000013858 8 1 0.000015795 -0.000018330 0.000008214 9 6 -0.000002676 -0.000052040 0.000010912 10 1 0.000002565 0.000002925 -0.000014417 11 1 -0.000013102 0.000034693 0.000003833 12 1 -0.000009078 0.000018341 -0.000030076 13 6 -0.000005756 0.000024348 -0.000076673 14 1 0.000008601 -0.000032175 -0.000007895 15 1 -0.000003043 -0.000011202 0.000020863 16 1 -0.000048205 -0.000004845 -0.000001281 17 8 0.000053526 0.000024956 -0.000004462 18 1 -0.000016497 0.000011575 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076785 RMS 0.000026670 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 --- 0.00116 0.00262 0.00283 0.00328 0.00579 Eigenvalues --- 0.01013 0.01052 0.01619 0.01665 0.01733 Eigenvalues --- 0.04717 0.05459 0.06018 0.06270 0.06371 Eigenvalues --- 0.06501 0.06728 0.06797 0.07735 0.07886 Eigenvalues --- 0.10825 0.11005 0.11116 0.11236 0.11616 Eigenvalues --- 0.12585 0.13414 0.16540 0.19467 0.19831 Eigenvalues --- 0.21601 0.25287 0.41603 0.42457 0.44423 Eigenvalues --- 0.50216 0.62228 0.67067 0.68289 0.77034 Eigenvalues --- 0.78072 0.82687 0.87248 0.90573 0.92485 Eigenvalues --- 0.93076 0.96070 1.12689 Angle between quadratic step and forces= 67.52 degrees. Linear search not attempted -- first point. TrRot= 0.000159 0.000026 0.001207 0.555613 -0.000143 -0.555614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.89004 0.00001 0.00000 0.00002 0.00017 -6.88987 Y1 -5.54840 0.00002 0.00000 -0.00031 -0.00027 -5.54867 Z1 -0.02251 0.00008 0.00000 0.00007 0.00002 -0.02249 X2 -9.72915 -0.00006 0.00000 -0.00006 0.00011 -9.72904 Y2 -5.52343 0.00001 0.00000 -0.00034 -0.00028 -5.52371 Z2 -0.16628 0.00003 0.00000 0.00043 0.00004 -0.16623 X3 -10.38347 0.00005 0.00000 0.00070 0.00088 -10.38260 Y3 -3.56872 0.00002 0.00000 -0.00021 -0.00014 -3.56886 Z3 -0.22426 -0.00001 0.00000 -0.00269 -0.00301 -0.22727 X4 -10.31196 -0.00001 0.00000 -0.00073 -0.00036 -10.31232 Y4 -6.53231 -0.00003 0.00000 -0.00338 -0.00319 -6.53551 Z4 -1.86255 0.00000 0.00000 0.00240 0.00186 -1.86069 X5 -10.48980 0.00003 0.00000 0.00074 0.00070 -10.48910 Y5 -6.46149 -0.00002 0.00000 0.00223 0.00216 -6.45933 Z5 1.50245 0.00001 0.00000 0.00225 0.00170 1.50414 X6 -5.76436 0.00000 0.00000 0.00068 0.00112 -5.76324 Y6 -4.21457 -0.00001 0.00000 0.00038 0.00060 -4.21397 Z6 -2.38125 -0.00002 0.00000 0.00043 0.00062 -2.38063 X7 -6.38766 -0.00001 0.00000 0.00011 0.00054 -6.38712 Y7 -2.24608 0.00001 0.00000 0.00023 0.00044 -2.24564 Z7 -2.27300 0.00001 0.00000 0.00094 0.00120 -2.27180 X8 -3.71723 0.00002 0.00000 0.00058 0.00099 -3.71623 Y8 -4.33331 -0.00002 0.00000 0.00050 0.00070 -4.33261 Z8 -2.13602 0.00001 0.00000 0.00152 0.00195 -2.13406 X9 -6.01592 0.00000 0.00000 -0.00068 -0.00080 -6.01672 Y9 -4.15896 -0.00005 0.00000 0.00019 0.00006 -4.15890 Z9 2.29723 0.00001 0.00000 -0.00012 0.00004 2.29727 X10 -6.73766 0.00000 0.00000 0.00043 0.00009 -6.73757 Y10 -5.12799 0.00000 0.00000 -0.00019 -0.00045 -5.12845 Z10 3.96584 -0.00001 0.00000 0.00006 0.00007 3.96591 X11 -3.95530 -0.00001 0.00000 -0.00072 -0.00085 -3.95615 Y11 -4.14444 0.00003 0.00000 0.00281 0.00266 -4.14178 Z11 2.33938 0.00000 0.00000 -0.00037 0.00005 2.33943 X12 -6.73675 -0.00001 0.00000 -0.00265 -0.00277 -6.73952 Y12 -2.22848 0.00002 0.00000 -0.00048 -0.00061 -2.22909 Z12 2.24598 -0.00003 0.00000 -0.00063 -0.00041 2.24558 X13 -5.95874 -0.00001 0.00000 -0.00085 -0.00072 -5.95946 Y13 -8.24341 0.00002 0.00000 -0.00051 -0.00048 -8.24388 Z13 0.03793 -0.00008 0.00000 -0.00088 -0.00102 0.03692 X14 -3.90955 0.00001 0.00000 -0.00014 -0.00002 -3.90957 Y14 -8.23259 -0.00003 0.00000 -0.00195 -0.00194 -8.23453 Z14 0.25617 -0.00001 0.00000 -0.00720 -0.00709 0.24908 X15 -6.83312 0.00000 0.00000 0.00352 0.00346 -6.82965 Y15 -9.20944 -0.00001 0.00000 0.00100 0.00092 -9.20852 Z15 1.63336 0.00002 0.00000 0.00255 0.00223 1.63559 X16 -6.47430 -0.00005 0.00000 -0.00716 -0.00681 -6.48111 Y16 -9.15106 0.00000 0.00000 -0.00145 -0.00128 -9.15234 Z16 -1.73498 0.00000 0.00000 0.00142 0.00115 -1.73383 X17 -6.46604 0.00005 0.00000 0.00259 0.00330 -6.46274 Y17 -5.45495 0.00002 0.00000 0.00115 0.00153 -5.45343 Z17 -4.55090 0.00000 0.00000 -0.00042 -0.00040 -4.55131 X18 -7.78460 -0.00002 0.00000 0.00015 0.00096 -7.78364 Y18 -4.55421 0.00001 0.00000 -0.00087 -0.00042 -4.55463 Z18 -5.43840 0.00000 0.00000 0.00108 0.00100 -5.43740 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 Wed Oct 16 20:56:43 2013.