Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80557/Gau-1622.inp" -scrdir="/home/scan-user-1/run/80557/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1623. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444342.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.4166 -0.87449 -1.23365 H -0.46803 -1.50445 -1.23508 H 0.42291 -0.23344 -2.11391 H 1.32148 -1.47811 -1.20445 C 0.41652 -0.8715 1.2358 H 1.32134 -1.47529 1.20803 H 0.42294 -0.22833 2.11451 H -0.46817 -1.50135 1.23875 C 1.57174 0.92305 -0.00106 H 1.54039 1.54425 -0.89482 H 1.54026 1.54653 0.8911 H 2.47986 0.32349 -0.00023 C -0.8784 0.84018 -0.00108 H -0.83463 1.46671 0.89621 H -0.8344 1.46458 -0.89984 O -1.93977 -0.05358 -0.0002 H -2.78039 0.41838 0.0011 N 0.38512 -0.00254 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416596 -0.874489 -1.233649 2 1 0 -0.468027 -1.504448 -1.235076 3 1 0 0.422911 -0.233440 -2.113909 4 1 0 1.321481 -1.478109 -1.204451 5 6 0 0.416524 -0.871498 1.235796 6 1 0 1.321340 -1.475289 1.208031 7 1 0 0.422943 -0.228332 2.114510 8 1 0 -0.468169 -1.501352 1.238747 9 6 0 1.571737 0.923047 -0.001064 10 1 0 1.540393 1.544252 -0.894819 11 1 0 1.540256 1.546527 0.891103 12 1 0 2.479857 0.323487 -0.000225 13 6 0 -0.878396 0.840180 -0.001080 14 1 0 -0.834631 1.466706 0.896208 15 1 0 -0.834403 1.464582 -0.899844 16 8 0 -1.939772 -0.053579 -0.000198 17 1 0 -2.780393 0.418382 0.001099 18 7 0 0.385123 -0.002540 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086006 0.000000 3 H 1.088963 1.783698 0.000000 4 H 1.088130 1.789964 1.784305 0.000000 5 C 2.469447 2.699679 3.409939 2.672401 0.000000 6 H 2.672325 3.028441 3.658504 2.412484 1.088130 7 H 3.409945 3.693511 4.228422 3.658526 1.088964 8 H 2.699724 2.473825 3.693498 3.028631 1.086005 9 C 2.466729 3.402375 2.668591 2.697465 2.466725 10 H 2.688500 3.666619 2.427990 3.046057 3.411517 11 H 3.411525 4.226380 3.666993 3.686141 2.688574 12 H 2.685801 3.681878 3.001475 2.457182 2.685718 13 C 2.477160 2.681125 2.703721 3.414971 2.477200 14 H 3.403389 3.674850 3.678684 4.211119 2.673557 15 H 2.673514 3.010274 2.436816 3.660608 3.403387 16 O 2.783481 2.407484 3.175279 3.757031 2.783667 17 H 3.662903 3.251529 3.893493 4.677114 3.661768 18 N 1.511041 2.123458 2.126846 2.122461 1.511025 6 7 8 9 10 6 H 0.000000 7 H 1.784299 0.000000 8 H 1.789962 1.783710 0.000000 9 C 2.697522 2.668530 3.402361 0.000000 10 H 3.686135 3.666989 4.226361 1.088888 0.000000 11 H 3.046266 2.428011 3.666632 1.088889 1.785923 12 H 2.457161 3.001250 3.681840 1.088189 1.781336 13 C 3.414994 2.703872 2.681087 2.451534 2.673018 14 H 3.660707 2.436987 3.010149 2.625123 2.975656 15 H 4.211081 3.678751 3.674842 2.624991 2.376137 16 O 3.757117 3.175681 2.407623 3.644790 3.932551 17 H 4.676204 3.891800 3.250159 4.381293 4.554058 18 N 2.122443 2.126840 2.123433 1.504914 2.127902 11 12 13 14 15 11 H 0.000000 12 H 1.781332 0.000000 13 C 2.672975 3.397769 0.000000 14 H 2.376234 3.618891 1.095252 0.000000 15 H 2.975435 3.618802 1.095258 1.796053 0.000000 16 O 3.932601 4.435685 1.387561 2.082342 2.082310 17 H 4.553331 5.261106 1.948207 2.384574 2.386024 18 N 2.127899 2.119954 1.518769 2.109413 2.109374 16 17 18 16 O 0.000000 17 H 0.964050 0.000000 18 N 2.325455 3.193379 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416596 -0.874489 -1.233649 2 1 0 -0.468027 -1.504448 -1.235076 3 1 0 0.422911 -0.233440 -2.113909 4 1 0 1.321481 -1.478109 -1.204451 5 6 0 0.416524 -0.871498 1.235796 6 1 0 1.321340 -1.475289 1.208031 7 1 0 0.422943 -0.228332 2.114510 8 1 0 -0.468169 -1.501352 1.238747 9 6 0 1.571737 0.923047 -0.001064 10 1 0 1.540393 1.544252 -0.894819 11 1 0 1.540256 1.546527 0.891103 12 1 0 2.479857 0.323487 -0.000225 13 6 0 -0.878396 0.840180 -0.001080 14 1 0 -0.834631 1.466706 0.896208 15 1 0 -0.834403 1.464582 -0.899844 16 8 0 -1.939772 -0.053579 -0.000198 17 1 0 -2.780393 0.418382 0.001099 18 7 0 0.385123 -0.002540 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796561 2.7386608 2.7289491 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.2520416667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.58D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393155861 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 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= 2.88D+01 1.47D+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= 1.43D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 8.84D-03 2.32D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.73D-05 7.31D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.39D-08 1.77D-05. 17 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.55D-12 4.42D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.32D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 57 vectors. Isotropic polarizability for W= 0.000000 51.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34117 -14.64159 -10.46912 -10.41245 -10.40355 Alpha occ. eigenvalues -- -10.40354 -1.23911 -1.17478 -0.92301 -0.91794 Alpha occ. eigenvalues -- -0.90786 -0.79761 -0.73212 -0.70065 -0.69997 Alpha occ. eigenvalues -- -0.66157 -0.63985 -0.60328 -0.59024 -0.58450 Alpha occ. eigenvalues -- -0.57504 -0.57173 -0.57144 -0.54075 -0.46623 Alpha virt. eigenvalues -- -0.11964 -0.09122 -0.06412 -0.06404 -0.05916 Alpha virt. eigenvalues -- -0.04429 -0.02399 -0.01955 -0.01331 -0.00490 Alpha virt. eigenvalues -- -0.00425 0.00380 0.01585 0.02265 0.04062 Alpha virt. eigenvalues -- 0.05311 0.06480 0.29019 0.29921 0.30253 Alpha virt. eigenvalues -- 0.32395 0.33193 0.37627 0.42064 0.42658 Alpha virt. eigenvalues -- 0.47110 0.52080 0.55465 0.55750 0.57988 Alpha virt. eigenvalues -- 0.62333 0.62472 0.64013 0.67321 0.67497 Alpha virt. eigenvalues -- 0.69182 0.70080 0.71284 0.72276 0.72992 Alpha virt. eigenvalues -- 0.73610 0.74618 0.75405 0.78172 0.78588 Alpha virt. eigenvalues -- 0.84910 0.89370 1.00364 1.04506 1.13623 Alpha virt. eigenvalues -- 1.16056 1.25085 1.28054 1.29319 1.31156 Alpha virt. eigenvalues -- 1.31393 1.42123 1.45022 1.56119 1.62263 Alpha virt. eigenvalues -- 1.62486 1.63731 1.64644 1.65789 1.67256 Alpha virt. eigenvalues -- 1.68349 1.70998 1.76843 1.79088 1.82971 Alpha virt. eigenvalues -- 1.83008 1.84681 1.87058 1.87244 1.88364 Alpha virt. eigenvalues -- 1.91494 1.92043 1.92784 1.93084 1.93755 Alpha virt. eigenvalues -- 1.97185 2.10014 2.11791 2.16041 2.21647 Alpha virt. eigenvalues -- 2.23541 2.24372 2.35389 2.37613 2.40822 Alpha virt. eigenvalues -- 2.43566 2.45296 2.47114 2.47207 2.47739 Alpha virt. eigenvalues -- 2.50368 2.50831 2.54309 2.63735 2.67650 Alpha virt. eigenvalues -- 2.69194 2.70440 2.71730 2.74735 2.75009 Alpha virt. eigenvalues -- 2.75787 2.83880 2.98690 3.04981 3.05979 Alpha virt. eigenvalues -- 3.07905 3.21702 3.22354 3.23374 3.24634 Alpha virt. eigenvalues -- 3.25229 3.28541 3.31543 3.32864 3.84016 Alpha virt. eigenvalues -- 4.00704 4.32835 4.33666 4.34405 4.34612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938600 0.391004 0.387901 0.390677 -0.046478 -0.003562 2 H 0.391004 0.467414 -0.021518 -0.021803 -0.002391 -0.000411 3 H 0.387901 -0.021518 0.510395 -0.024521 0.003850 0.000047 4 H 0.390677 -0.021803 -0.024521 0.505472 -0.003563 0.003279 5 C -0.046478 -0.002391 0.003850 -0.003563 4.938595 0.390677 6 H -0.003562 -0.000411 0.000047 0.003279 0.390677 0.505465 7 H 0.003850 0.000030 -0.000204 0.000047 0.387903 -0.024521 8 H -0.002392 0.002612 0.000030 -0.000411 0.390997 -0.021801 9 C -0.042345 0.003551 -0.003005 -0.003256 -0.042333 -0.003255 10 H -0.003481 0.000013 0.003309 -0.000395 0.004044 0.000022 11 H 0.004043 -0.000181 0.000016 0.000022 -0.003482 -0.000394 12 H -0.003022 0.000019 -0.000427 0.003156 -0.003024 0.003155 13 C -0.039048 -0.005755 -0.002242 0.003928 -0.039021 0.003929 14 H 0.005129 0.000278 -0.000080 -0.000137 -0.007963 -0.000082 15 H -0.007966 -0.000194 0.004118 -0.000082 0.005130 -0.000137 16 O -0.002385 0.010329 -0.000692 0.000194 -0.002378 0.000195 17 H 0.000178 -0.000245 -0.000026 0.000000 0.000178 0.000000 18 N 0.228905 -0.027567 -0.029488 -0.029387 0.228861 -0.029388 7 8 9 10 11 12 1 C 0.003850 -0.002392 -0.042345 -0.003481 0.004043 -0.003022 2 H 0.000030 0.002612 0.003551 0.000013 -0.000181 0.000019 3 H -0.000204 0.000030 -0.003005 0.003309 0.000016 -0.000427 4 H 0.000047 -0.000411 -0.003256 -0.000395 0.000022 0.003156 5 C 0.387903 0.390997 -0.042333 0.004044 -0.003482 -0.003024 6 H -0.024521 -0.021801 -0.003255 0.000022 -0.000394 0.003155 7 H 0.510423 -0.021522 -0.003005 0.000016 0.003309 -0.000427 8 H -0.021522 0.467443 0.003552 -0.000181 0.000013 0.000019 9 C -0.003005 0.003552 4.919492 0.389284 0.389282 0.392534 10 H 0.000016 -0.000181 0.389284 0.502566 -0.023812 -0.022793 11 H 0.003309 0.000013 0.389282 -0.023812 0.502583 -0.022793 12 H -0.000427 0.000019 0.392534 -0.022793 -0.022793 0.493499 13 C -0.002245 -0.005750 -0.042013 -0.003447 -0.003449 0.003612 14 H 0.004116 -0.000195 -0.001217 -0.000781 0.004552 -0.000102 15 H -0.000080 0.000279 -0.001209 0.004555 -0.000781 -0.000103 16 O -0.000692 0.010345 0.002148 0.000007 0.000007 -0.000079 17 H -0.000026 -0.000246 -0.000131 -0.000003 -0.000003 0.000004 18 N -0.029487 -0.027577 0.240885 -0.028925 -0.028924 -0.028242 13 14 15 16 17 18 1 C -0.039048 0.005129 -0.007966 -0.002385 0.000178 0.228905 2 H -0.005755 0.000278 -0.000194 0.010329 -0.000245 -0.027567 3 H -0.002242 -0.000080 0.004118 -0.000692 -0.000026 -0.029488 4 H 0.003928 -0.000137 -0.000082 0.000194 0.000000 -0.029387 5 C -0.039021 -0.007963 0.005130 -0.002378 0.000178 0.228861 6 H 0.003929 -0.000082 -0.000137 0.000195 0.000000 -0.029388 7 H -0.002245 0.004116 -0.000080 -0.000692 -0.000026 -0.029487 8 H -0.005750 -0.000195 0.000279 0.010345 -0.000246 -0.027577 9 C -0.042013 -0.001217 -0.001209 0.002148 -0.000131 0.240885 10 H -0.003447 -0.000781 0.004555 0.000007 -0.000003 -0.028925 11 H -0.003449 0.004552 -0.000781 0.000007 -0.000003 -0.028924 12 H 0.003612 -0.000102 -0.000103 -0.000079 0.000004 -0.028242 13 C 4.702055 0.386100 0.386139 0.251647 -0.019232 0.221858 14 H 0.386100 0.576748 -0.046291 -0.036153 -0.002104 -0.036556 15 H 0.386139 -0.046291 0.576763 -0.036194 -0.002059 -0.036635 16 O 0.251647 -0.036153 -0.036194 8.082262 0.300840 -0.059909 17 H -0.019232 -0.002104 -0.002059 0.300840 0.356518 0.004683 18 N 0.221858 -0.036556 -0.036635 -0.059909 0.004683 6.876556 Mulliken charges: 1 1 C -0.199609 2 H 0.204816 3 H 0.172538 4 H 0.176778 5 C -0.199601 6 H 0.176782 7 H 0.172516 8 H 0.204787 9 C -0.198959 10 H 0.180004 11 H 0.179992 12 H 0.185017 13 C 0.202935 14 H 0.154737 15 H 0.154747 16 O -0.519491 17 H 0.361676 18 N -0.409663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354522 5 C 0.354483 9 C 0.346055 13 C 0.512419 16 O -0.157816 18 N -0.409663 APT charges: 1 1 C 0.174770 2 H 0.080213 3 H 0.044857 4 H 0.049831 5 C 0.174739 6 H 0.049835 7 H 0.044837 8 H 0.080213 9 C 0.185135 10 H 0.049637 11 H 0.049622 12 H 0.057911 13 C 0.660082 14 H -0.022622 15 H -0.022680 16 O -0.609231 17 H 0.342581 18 N -0.389731 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349671 5 C 0.349624 9 C 0.342305 13 C 0.614779 16 O -0.266649 18 N -0.389731 Electronic spatial extent (au): = 600.5322 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8311 Y= 1.3514 Z= 0.0018 Tot= 1.5865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4348 YY= -30.3504 ZZ= -31.2892 XY= -3.2086 XZ= -0.0071 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2567 YY= -1.6590 ZZ= -2.5977 XY= -3.2086 XZ= -0.0071 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6785 YYY= 0.1003 ZZZ= 0.0043 XYY= -0.8630 XXY= 9.3678 XXZ= 0.0204 XZZ= 0.5518 YZZ= -1.1710 YYZ= -0.0023 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4756 YYYY= -186.2560 ZZZZ= -176.9906 XXXY= -21.8511 XXXZ= -0.0644 YYYX= -0.4715 YYYZ= 0.0232 ZZZX= -0.0030 ZZZY= -0.0106 XXYY= -77.0602 XXZZ= -90.4392 YYZZ= -56.0297 XXYZ= -0.0038 YYXZ= -0.0040 ZZXY= -0.5826 N-N= 2.862520416667D+02 E-N=-1.234733032854D+03 KE= 2.866784949854D+02 Exact polarizability: 54.184 -0.332 50.167 -0.004 0.000 49.121 Approx polarizability: 71.161 0.240 68.940 -0.006 0.000 66.200 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 --- -253.4861 -48.0036 -39.1415 -35.1128 -0.0009 0.0011 Low frequencies --- 0.0012 81.2833 189.1054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8381249 3.0950587 67.7546556 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 -- -253.0581 80.2498 188.8069 Red. masses -- 1.1109 1.3881 1.5773 Frc consts -- 0.0419 0.0053 0.0331 IR Inten -- 148.6439 0.6973 1.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.00 -0.02 0.07 0.02 -0.04 2 1 0.00 0.01 -0.01 -0.10 0.21 -0.20 0.20 -0.17 0.02 3 1 0.01 0.00 -0.01 0.38 0.00 -0.02 -0.13 0.02 -0.04 4 1 0.00 0.00 -0.01 -0.10 -0.22 0.15 0.20 0.20 -0.12 5 6 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.07 -0.02 -0.04 6 1 0.00 0.00 -0.01 0.10 0.22 0.15 -0.20 -0.20 -0.12 7 1 -0.01 0.00 -0.01 -0.38 0.00 -0.02 0.13 -0.02 -0.04 8 1 0.00 -0.01 -0.01 0.10 -0.21 -0.20 -0.20 0.17 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 10 1 0.01 0.00 0.00 -0.10 0.19 0.16 0.24 -0.22 -0.12 11 1 -0.01 0.00 0.00 0.10 -0.18 0.16 -0.24 0.22 -0.12 12 1 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 0.44 13 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.09 14 1 0.04 0.01 0.01 0.05 0.15 -0.19 0.06 0.14 -0.19 15 1 -0.04 -0.01 0.01 -0.05 -0.15 -0.19 -0.06 -0.14 -0.19 16 8 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.14 17 1 0.00 0.00 -0.99 0.00 0.00 0.17 0.00 0.00 0.19 18 7 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 4 5 6 A A A Frequencies -- 237.9454 240.7573 286.6169 Red. masses -- 1.0516 1.0447 2.9708 Frc consts -- 0.0351 0.0357 0.1438 IR Inten -- 0.7774 0.4337 3.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.01 -0.01 0.13 -0.13 0.04 2 1 -0.21 0.31 -0.21 -0.15 0.19 -0.12 0.10 -0.09 -0.04 3 1 0.41 0.04 0.01 0.22 0.02 0.00 0.28 -0.19 0.00 4 1 -0.21 -0.28 0.18 -0.15 -0.18 0.10 0.09 -0.17 0.21 5 6 0.00 0.02 0.01 0.02 -0.01 -0.01 0.13 -0.13 -0.04 6 1 -0.21 -0.27 -0.18 0.15 0.18 0.10 0.09 -0.17 -0.21 7 1 0.40 0.04 -0.01 -0.22 -0.02 0.00 0.28 -0.19 0.00 8 1 -0.21 0.31 0.21 0.15 -0.19 -0.12 0.10 -0.09 0.04 9 6 0.01 0.01 0.00 0.00 0.00 -0.02 -0.14 0.12 0.00 10 1 0.01 0.00 0.00 0.23 -0.31 -0.24 -0.27 0.12 0.00 11 1 0.01 0.01 0.00 -0.23 0.31 -0.24 -0.27 0.12 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.43 -0.03 0.30 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 0.04 0.02 -0.02 0.00 14 1 -0.03 -0.01 0.00 0.00 -0.06 0.08 0.11 -0.02 0.00 15 1 -0.03 -0.01 0.00 0.00 0.06 0.08 0.11 -0.02 0.00 16 8 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.13 0.18 0.00 17 1 -0.01 -0.06 0.00 0.00 0.00 0.02 -0.03 0.36 0.00 18 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 7 8 9 A A A Frequencies -- 360.3584 387.2199 438.5870 Red. masses -- 2.2384 2.8697 2.4845 Frc consts -- 0.1713 0.2535 0.2816 IR Inten -- 0.0327 4.6337 0.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.00 0.13 0.10 -0.10 0.04 -0.04 0.16 2 1 0.24 -0.09 -0.12 0.19 0.01 -0.29 0.08 -0.08 0.25 3 1 0.25 -0.02 -0.01 0.15 0.25 0.01 0.08 -0.25 0.01 4 1 0.23 0.08 0.13 0.19 0.19 -0.12 0.06 -0.01 0.35 5 6 -0.17 0.01 0.00 0.12 0.10 0.10 0.04 -0.04 -0.16 6 1 -0.23 -0.08 0.13 0.19 0.19 0.12 0.06 -0.01 -0.35 7 1 -0.25 0.02 -0.01 0.15 0.25 -0.01 0.08 -0.25 0.00 8 1 -0.24 0.09 -0.12 0.19 0.01 0.29 0.08 -0.08 -0.25 9 6 0.00 0.00 -0.16 0.06 -0.16 0.00 0.14 -0.04 0.00 10 1 -0.13 -0.05 -0.19 0.17 -0.16 0.00 0.28 -0.04 -0.01 11 1 0.13 0.05 -0.19 0.17 -0.16 0.00 0.28 -0.04 0.01 12 1 0.00 0.00 -0.27 -0.04 -0.32 0.00 0.00 -0.25 0.00 13 6 0.00 0.00 0.15 -0.10 -0.06 0.00 -0.14 0.08 0.00 14 1 0.05 -0.20 0.30 -0.07 -0.06 0.00 -0.18 0.07 0.00 15 1 -0.05 0.20 0.30 -0.07 -0.06 0.00 -0.18 0.07 -0.01 16 8 0.00 0.00 0.02 -0.19 0.03 0.00 -0.07 -0.03 0.00 17 1 0.00 0.00 0.06 -0.13 0.16 0.00 -0.12 -0.11 0.00 18 7 0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.03 0.14 0.00 10 11 12 A A A Frequencies -- 446.0838 550.7649 739.6014 Red. masses -- 2.2724 3.4232 3.6573 Frc consts -- 0.2664 0.6118 1.1787 IR Inten -- 0.0226 15.1960 12.1538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.08 0.06 0.00 0.01 -0.01 0.15 0.22 2 1 0.00 -0.15 0.04 0.16 -0.13 -0.20 -0.01 0.15 0.20 3 1 -0.01 -0.29 -0.18 0.21 0.00 0.01 -0.02 0.14 0.21 4 1 0.00 -0.15 0.02 0.15 0.14 0.23 -0.03 0.13 0.18 5 6 0.00 0.15 -0.09 0.06 0.00 -0.01 -0.01 0.15 -0.22 6 1 0.00 0.15 0.02 0.15 0.14 -0.23 -0.03 0.13 -0.18 7 1 0.01 0.28 -0.18 0.21 0.00 -0.01 -0.02 0.14 -0.21 8 1 0.00 0.15 0.03 0.16 -0.13 0.20 -0.01 0.15 -0.20 9 6 0.00 0.00 0.14 -0.22 -0.17 0.00 -0.12 -0.10 0.00 10 1 0.18 0.18 0.25 -0.15 -0.16 0.01 -0.10 -0.11 0.00 11 1 -0.17 -0.18 0.25 -0.15 -0.16 -0.01 -0.10 -0.11 0.00 12 1 0.00 0.00 0.22 -0.26 -0.22 0.00 -0.15 -0.14 0.00 13 6 0.00 0.00 0.09 0.00 0.17 0.00 0.17 -0.21 0.00 14 1 0.10 -0.23 0.25 0.01 0.18 0.00 0.20 -0.20 -0.01 15 1 -0.11 0.24 0.25 0.01 0.18 0.00 0.20 -0.20 0.02 16 8 0.00 0.00 0.02 0.21 0.01 0.00 -0.03 -0.01 0.00 17 1 0.00 0.00 0.07 0.05 -0.29 0.00 0.18 0.36 0.00 18 7 0.00 0.00 -0.15 -0.19 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 885.6080 926.2689 974.6498 Red. masses -- 2.5541 2.8049 2.4310 Frc consts -- 1.1802 1.4179 1.3606 IR Inten -- 66.7843 18.6893 6.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.08 0.00 0.15 0.15 -0.05 0.01 0.10 2 1 0.07 -0.19 -0.17 0.02 0.11 0.24 0.07 -0.17 -0.35 3 1 0.10 -0.14 -0.16 -0.01 -0.11 -0.04 0.11 0.23 0.27 4 1 0.06 0.13 0.25 -0.04 0.09 0.21 0.06 0.18 0.09 5 6 -0.04 -0.03 0.08 0.00 -0.15 0.15 -0.05 0.01 -0.10 6 1 0.06 0.13 -0.25 0.04 -0.09 0.21 0.06 0.18 -0.09 7 1 0.10 -0.14 0.16 0.01 0.11 -0.04 0.11 0.23 -0.27 8 1 0.07 -0.19 0.17 -0.02 -0.11 0.24 0.07 -0.16 0.35 9 6 0.06 0.11 0.00 0.00 0.00 -0.06 0.18 0.09 0.00 10 1 0.28 0.09 -0.03 0.25 0.23 0.09 -0.05 0.08 0.00 11 1 0.27 0.09 0.03 -0.25 -0.23 0.09 -0.05 0.08 0.00 12 1 -0.18 -0.25 0.00 0.00 0.00 0.11 0.29 0.26 0.00 13 6 0.15 -0.13 0.00 0.00 0.00 -0.09 -0.03 0.02 0.00 14 1 0.08 -0.08 -0.03 0.23 -0.30 0.11 0.05 0.00 0.01 15 1 0.08 -0.08 0.03 -0.23 0.30 0.11 0.05 0.00 -0.01 16 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.03 0.02 0.00 17 1 0.21 0.35 0.00 0.00 0.00 0.04 -0.07 -0.18 0.00 18 7 -0.20 0.12 0.00 0.00 0.00 -0.24 -0.12 -0.19 0.00 16 17 18 A A A Frequencies -- 1063.7511 1074.1415 1111.7356 Red. masses -- 1.2565 1.1952 1.5165 Frc consts -- 0.8377 0.8125 1.1043 IR Inten -- 1.7177 0.2103 42.4603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.01 -0.03 -0.06 0.04 0.04 -0.02 0.03 2 1 0.10 -0.19 -0.10 0.00 -0.09 -0.35 -0.06 0.11 0.03 3 1 0.14 -0.13 -0.13 0.06 0.30 0.30 -0.10 0.10 0.12 4 1 0.04 0.20 0.33 0.08 0.09 -0.15 -0.03 -0.14 -0.23 5 6 0.06 -0.03 -0.01 0.03 0.06 0.04 0.04 -0.02 -0.03 6 1 -0.04 -0.20 0.33 -0.08 -0.09 -0.15 -0.03 -0.14 0.22 7 1 -0.14 0.13 -0.13 -0.06 -0.30 0.30 -0.10 0.10 -0.12 8 1 -0.10 0.19 -0.10 0.00 0.09 -0.35 -0.06 0.11 -0.03 9 6 0.00 0.00 -0.04 0.00 0.00 -0.07 -0.05 0.11 0.00 10 1 0.16 0.16 0.06 0.24 0.24 0.09 0.36 0.02 -0.07 11 1 -0.16 -0.16 0.06 -0.24 -0.24 0.09 0.36 0.02 0.07 12 1 0.00 0.00 0.11 0.00 0.00 0.16 -0.40 -0.42 0.00 13 6 0.00 0.00 0.11 0.00 0.00 -0.02 -0.07 -0.07 0.00 14 1 -0.15 0.36 -0.14 0.03 -0.08 0.03 0.05 -0.08 0.00 15 1 0.15 -0.36 -0.14 -0.03 0.08 0.03 0.05 -0.08 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.06 0.08 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.27 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 19 20 21 A A A Frequencies -- 1167.6290 1172.1249 1203.5668 Red. masses -- 1.3861 3.1979 1.1832 Frc consts -- 1.1134 2.5886 1.0099 IR Inten -- 2.4902 42.2184 50.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 -0.04 0.03 -0.01 0.05 -0.03 2 1 -0.09 0.24 0.21 -0.06 0.07 -0.08 0.04 -0.02 0.15 3 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.01 -0.18 -0.20 4 1 -0.06 -0.23 -0.27 0.04 -0.03 -0.17 -0.04 0.02 0.19 5 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 -0.01 0.05 0.03 6 1 0.06 0.23 -0.27 0.04 -0.03 0.17 -0.04 0.02 -0.19 7 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.01 -0.18 0.20 8 1 0.09 -0.24 0.21 -0.06 0.07 0.07 0.04 -0.01 -0.15 9 6 0.00 0.00 -0.07 -0.05 0.06 0.00 0.02 -0.01 0.00 10 1 0.19 0.20 0.06 0.19 0.00 -0.05 -0.04 0.00 0.01 11 1 -0.19 -0.20 0.06 0.20 0.01 0.05 -0.04 0.00 -0.01 12 1 0.00 0.00 0.14 -0.24 -0.21 0.00 0.05 0.04 0.00 13 6 0.00 0.00 0.12 0.23 0.23 0.00 0.04 -0.04 0.00 14 1 0.02 0.34 -0.11 0.33 0.22 -0.01 0.26 -0.06 0.00 15 1 -0.02 -0.33 -0.11 0.33 0.22 0.01 0.25 -0.06 0.00 16 8 0.00 0.00 -0.03 -0.18 -0.16 0.00 -0.03 0.04 0.00 17 1 0.00 0.00 -0.01 -0.23 -0.23 0.00 -0.40 -0.64 0.00 18 7 0.00 0.00 -0.02 -0.02 -0.03 0.00 -0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 1240.8077 1286.7167 1308.0436 Red. masses -- 1.3352 2.0100 2.0415 Frc consts -- 1.2111 1.9607 2.0580 IR Inten -- 1.3378 26.5351 10.3885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.09 0.07 -0.01 -0.07 0.07 -0.01 2 1 0.00 -0.04 -0.15 0.00 0.19 0.30 0.14 -0.22 0.02 3 1 0.04 0.08 0.11 -0.24 -0.18 -0.20 0.18 -0.17 -0.18 4 1 0.03 0.06 -0.05 -0.15 -0.29 -0.03 -0.04 0.12 0.25 5 6 0.02 0.01 0.04 0.09 0.07 0.01 -0.07 0.07 0.01 6 1 -0.03 -0.06 -0.05 -0.15 -0.29 0.03 -0.04 0.12 -0.25 7 1 -0.04 -0.08 0.10 -0.24 -0.18 0.20 0.18 -0.17 0.18 8 1 0.00 0.04 -0.14 0.00 0.19 -0.30 0.14 -0.22 -0.02 9 6 0.00 0.00 0.08 0.07 0.03 0.00 -0.07 0.08 0.00 10 1 -0.18 -0.21 -0.07 -0.06 0.00 -0.01 0.28 -0.07 -0.12 11 1 0.18 0.21 -0.07 -0.06 0.00 0.01 0.28 -0.07 0.12 12 1 0.00 0.00 -0.15 0.06 0.02 0.00 -0.27 -0.23 0.00 13 6 0.00 0.00 0.08 -0.01 0.06 0.00 -0.05 0.07 0.00 14 1 0.52 0.24 -0.11 -0.02 0.07 0.00 -0.04 0.01 0.04 15 1 -0.53 -0.24 -0.11 -0.02 0.07 0.00 -0.04 0.01 -0.04 16 8 0.00 0.00 -0.05 0.01 -0.05 0.00 0.00 -0.04 0.00 17 1 0.00 0.00 -0.01 0.23 0.35 0.00 0.17 0.27 0.00 18 7 0.00 0.00 -0.10 -0.17 -0.13 0.00 0.14 -0.16 0.00 25 26 27 A A A Frequencies -- 1334.5539 1444.2558 1450.2283 Red. masses -- 1.4996 1.1388 1.1576 Frc consts -- 1.5736 1.3996 1.4344 IR Inten -- 3.7986 6.8280 5.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.01 -0.02 2 1 0.03 -0.04 0.14 -0.18 0.21 0.33 -0.06 0.07 0.14 3 1 0.00 -0.04 -0.09 0.02 0.30 0.21 -0.01 0.11 0.07 4 1 -0.03 -0.02 0.16 0.17 0.23 0.30 0.04 0.06 0.13 5 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.01 0.02 6 1 0.03 0.02 0.16 -0.17 -0.23 0.31 0.04 0.06 -0.12 7 1 0.00 0.04 -0.09 -0.02 -0.30 0.21 -0.01 0.11 -0.07 8 1 -0.03 0.04 0.14 0.18 -0.21 0.33 -0.06 0.07 -0.14 9 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 -0.06 0.00 10 1 0.07 0.18 0.06 -0.02 -0.02 -0.01 0.42 0.20 0.15 11 1 -0.07 -0.18 0.06 0.02 0.01 -0.01 0.42 0.20 -0.15 12 1 0.00 0.00 0.24 0.00 0.00 -0.01 0.26 0.43 0.00 13 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 0.01 0.00 14 1 0.59 -0.08 0.00 -0.03 0.01 0.00 0.22 -0.05 0.03 15 1 -0.59 0.08 0.00 0.03 -0.01 0.00 0.22 -0.05 -0.02 16 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.10 0.00 18 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1453.3509 1479.8333 1494.7384 Red. masses -- 1.2091 1.0448 1.0451 Frc consts -- 1.5048 1.3481 1.3758 IR Inten -- 3.6564 0.0000 3.7021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.02 0.02 -0.02 -0.02 0.01 -0.01 2 1 0.10 -0.13 -0.24 0.13 -0.15 -0.08 0.07 -0.12 0.22 3 1 0.04 -0.20 -0.12 -0.30 0.19 0.11 0.21 0.09 0.06 4 1 -0.08 -0.11 -0.27 -0.18 -0.27 0.30 -0.04 -0.04 -0.08 5 6 -0.01 0.02 -0.04 -0.02 -0.02 -0.02 -0.02 0.01 0.01 6 1 -0.08 -0.11 0.27 0.18 0.27 0.30 -0.04 -0.04 0.08 7 1 0.04 -0.20 0.12 0.30 -0.19 0.12 0.21 0.09 -0.06 8 1 0.10 -0.13 0.24 -0.13 0.15 -0.08 0.07 -0.12 -0.21 9 6 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 -0.03 0.00 10 1 -0.05 0.03 0.03 0.23 -0.06 -0.03 -0.14 0.43 0.31 11 1 -0.05 0.03 -0.03 -0.23 0.06 -0.03 -0.14 0.42 -0.32 12 1 0.01 -0.01 0.00 0.00 0.00 -0.35 -0.17 -0.31 0.00 13 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.47 -0.10 0.05 0.00 0.00 0.00 -0.02 -0.05 0.04 15 1 0.47 -0.10 -0.05 0.00 0.00 0.00 -0.02 -0.05 -0.04 16 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 0.14 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 7 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1498.6080 1506.5777 1510.9895 Red. masses -- 1.0391 1.0905 1.1804 Frc consts -- 1.3750 1.4583 1.5878 IR Inten -- 0.4761 19.8707 19.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.02 0.05 2 1 0.16 -0.24 0.35 -0.22 0.27 0.20 -0.04 0.07 -0.13 3 1 0.40 0.13 0.08 0.21 -0.07 -0.05 0.12 -0.29 -0.19 4 1 -0.09 -0.10 -0.21 0.24 0.34 -0.10 0.05 0.09 -0.32 5 6 0.03 -0.01 -0.02 -0.01 -0.03 0.01 0.00 0.02 -0.05 6 1 0.08 0.10 -0.21 0.24 0.35 0.10 0.05 0.09 0.32 7 1 -0.40 -0.13 0.09 0.21 -0.07 0.05 0.12 -0.29 0.19 8 1 -0.16 0.24 0.35 -0.22 0.27 -0.20 -0.03 0.07 0.13 9 6 0.00 0.00 0.01 0.03 0.03 0.00 -0.04 -0.03 0.00 10 1 0.15 -0.03 -0.02 -0.13 -0.10 -0.08 0.20 0.12 0.10 11 1 -0.15 0.03 -0.02 -0.13 -0.10 0.08 0.20 0.12 -0.10 12 1 0.00 0.00 -0.22 -0.06 -0.11 0.00 0.11 0.18 0.00 13 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.08 0.01 0.00 14 1 -0.01 0.01 0.00 0.16 -0.12 0.09 -0.33 -0.11 0.09 15 1 0.01 -0.01 0.00 0.16 -0.12 -0.09 -0.33 -0.11 -0.09 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 17 1 0.00 0.00 0.00 0.06 0.08 0.00 -0.07 -0.10 0.00 18 7 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 34 35 36 A A A Frequencies -- 1516.4782 1535.1064 1547.9115 Red. masses -- 1.0546 1.0590 1.0911 Frc consts -- 1.4289 1.4704 1.5403 IR Inten -- 35.8358 50.7210 16.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.02 2 1 0.14 -0.18 0.06 0.12 -0.19 0.30 0.08 -0.10 0.08 3 1 -0.03 0.17 0.11 0.36 0.08 0.06 0.00 0.13 0.08 4 1 -0.14 -0.19 0.08 -0.07 -0.09 -0.26 -0.07 -0.12 0.04 5 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.02 6 1 0.14 0.19 0.08 -0.07 -0.09 0.26 -0.07 -0.12 -0.04 7 1 0.03 -0.17 0.11 0.36 0.08 -0.06 0.00 0.13 -0.08 8 1 -0.14 0.18 0.06 0.12 -0.19 -0.30 0.08 -0.10 -0.08 9 6 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.01 0.00 10 1 -0.41 0.06 0.04 0.07 -0.21 -0.16 -0.01 -0.14 -0.10 11 1 0.41 -0.06 0.04 0.07 -0.21 0.16 -0.01 -0.14 0.10 12 1 0.00 0.00 0.56 0.12 0.20 0.00 0.03 0.06 0.00 13 6 0.00 0.00 0.01 0.01 -0.03 0.00 0.03 0.07 0.00 14 1 -0.07 0.01 0.00 -0.01 0.16 -0.12 -0.07 -0.50 0.38 15 1 0.07 -0.01 0.00 -0.01 0.16 0.12 -0.06 -0.50 -0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 18 7 0.00 0.00 -0.05 -0.04 0.02 0.00 -0.02 0.02 0.00 37 38 39 A A A Frequencies -- 3050.6734 3102.5453 3107.4927 Red. masses -- 1.0541 1.0312 1.0487 Frc consts -- 5.7800 5.8481 5.9666 IR Inten -- 19.1930 0.8926 0.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 2 1 0.01 0.01 0.00 -0.07 -0.05 0.00 0.24 0.17 0.00 3 1 0.00 -0.01 0.02 0.00 0.08 -0.10 0.00 -0.25 0.33 4 1 -0.01 0.01 0.00 0.09 -0.06 0.01 -0.31 0.21 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 6 1 -0.01 0.01 0.00 0.09 -0.06 -0.01 0.31 -0.21 -0.02 7 1 0.00 -0.01 -0.02 0.00 0.08 0.10 0.00 0.25 0.33 8 1 0.01 0.01 0.00 -0.07 -0.05 0.00 -0.24 -0.17 0.00 9 6 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 0.02 -0.32 0.47 0.00 0.00 0.00 11 1 0.00 -0.02 -0.03 0.02 -0.32 -0.47 0.00 0.00 0.00 12 1 -0.02 0.02 0.00 -0.43 0.29 0.00 0.00 0.00 0.00 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.04 14 1 0.03 0.39 0.59 0.00 -0.02 -0.03 -0.01 -0.18 -0.26 15 1 0.03 0.39 -0.59 0.00 -0.02 0.03 0.01 0.18 -0.26 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3110.5321 3113.1568 3200.9004 Red. masses -- 1.0947 1.0329 1.1089 Frc consts -- 6.2404 5.8980 6.6939 IR Inten -- 14.8642 1.7052 0.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.02 0.02 2 1 -0.13 -0.09 0.00 0.26 0.18 0.00 0.03 0.02 0.00 3 1 0.00 0.12 -0.17 0.00 -0.27 0.36 0.00 0.14 -0.19 4 1 0.18 -0.12 0.01 -0.33 0.22 -0.02 -0.21 0.14 -0.01 5 6 0.00 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.03 0.02 6 1 -0.18 0.12 0.01 -0.33 0.22 0.02 0.21 -0.14 -0.01 7 1 0.00 -0.12 -0.17 0.00 -0.27 -0.36 0.00 -0.14 -0.19 8 1 0.13 0.09 0.00 0.26 0.18 0.00 -0.03 -0.02 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.08 10 1 0.00 -0.02 0.02 0.01 -0.09 0.13 0.03 -0.35 0.50 11 1 0.00 0.02 0.02 0.01 -0.09 -0.13 -0.03 0.35 0.50 12 1 0.00 0.00 0.00 -0.12 0.08 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.35 -0.51 0.00 -0.02 -0.03 0.00 0.01 0.01 15 1 0.02 0.35 -0.51 0.00 -0.02 0.03 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3204.3042 3204.7331 3208.8746 Red. masses -- 1.1086 1.1090 1.1080 Frc consts -- 6.7066 6.7106 6.7219 IR Inten -- 1.2878 0.3031 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 2 1 0.05 0.02 0.00 0.06 0.03 0.00 -0.06 -0.03 0.00 3 1 0.01 0.26 -0.35 0.01 0.23 -0.30 0.00 -0.19 0.26 4 1 -0.35 0.22 -0.01 -0.32 0.20 -0.01 0.27 -0.17 0.01 5 6 -0.03 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 6 1 0.36 -0.23 -0.01 -0.31 0.20 0.01 0.27 -0.17 -0.01 7 1 -0.01 -0.27 -0.36 0.01 0.22 0.29 0.00 -0.19 -0.26 8 1 -0.05 -0.02 0.00 0.06 0.03 0.00 -0.06 -0.03 0.00 9 6 0.00 0.00 0.05 -0.04 0.05 0.00 -0.05 0.06 0.00 10 1 -0.01 0.20 -0.29 0.00 -0.13 0.20 0.01 -0.16 0.24 11 1 0.01 -0.20 -0.28 0.00 -0.13 -0.21 0.01 -0.16 -0.24 12 1 0.00 0.00 0.01 0.46 -0.31 0.00 0.53 -0.35 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 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3229.8480 3233.3012 3873.1778 Red. masses -- 1.1082 1.1077 1.0672 Frc consts -- 6.8111 6.8227 9.4328 IR Inten -- 0.0006 1.2921 141.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 2 1 -0.51 -0.36 0.00 0.51 0.36 0.00 0.00 0.00 0.00 3 1 0.01 -0.11 0.15 -0.01 0.10 -0.14 0.00 0.00 0.00 4 1 -0.23 0.16 -0.01 0.24 -0.16 0.01 0.00 0.00 0.00 5 6 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 6 1 0.23 -0.16 -0.01 0.24 -0.16 -0.01 0.00 0.00 0.00 7 1 -0.01 0.11 0.15 -0.01 0.10 0.14 0.00 0.00 0.00 8 1 0.51 0.36 0.00 0.51 0.36 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.47 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.07789 658.98676 661.33195 X 0.99995 -0.00967 -0.00005 Y 0.00967 0.99995 0.00057 Z 0.00005 -0.00057 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21979 0.13143 0.13097 Rotational constants (GHZ): 4.57966 2.73866 2.72895 1 imaginary frequencies ignored. Zero-point vibrational energy 441327.6 (Joules/Mol) 105.47982 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.46 271.65 342.35 346.40 412.38 (Kelvin) 518.47 557.12 631.03 641.81 792.43 1064.12 1274.19 1332.69 1402.30 1530.50 1545.45 1599.54 1679.96 1686.42 1731.66 1785.24 1851.30 1881.98 1920.12 2077.96 2086.55 2091.05 2129.15 2150.59 2156.16 2167.63 2173.97 2181.87 2208.67 2227.10 4389.23 4463.87 4470.98 4475.36 4479.13 4605.38 4610.27 4610.89 4616.85 4647.03 4651.99 5572.63 Zero-point correction= 0.168093 (Hartree/Particle) Thermal correction to Energy= 0.175601 Thermal correction to Enthalpy= 0.176545 Thermal correction to Gibbs Free Energy= 0.137195 Sum of electronic and zero-point Energies= -289.225063 Sum of electronic and thermal Energies= -289.217555 Sum of electronic and thermal Enthalpies= -289.216611 Sum of electronic and thermal Free Energies= -289.255961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.191 27.126 82.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.643 Vibrational 108.414 21.164 16.769 Vibration 1 0.600 1.963 3.885 Vibration 2 0.633 1.855 2.240 Vibration 3 0.656 1.783 1.818 Vibration 4 0.658 1.778 1.797 Vibration 5 0.684 1.699 1.494 Vibration 6 0.735 1.554 1.121 Vibration 7 0.756 1.497 1.011 Vibration 8 0.799 1.386 0.831 Vibration 9 0.805 1.370 0.808 Vibration 10 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.785260D-63 -63.104986 -145.304601 Total V=0 0.162992D+15 14.212165 32.724720 Vib (Bot) 0.157487D-75 -75.802756 -174.542295 Vib (Bot) 1 0.256618D+01 0.409287 0.942419 Vib (Bot) 2 0.106049D+01 0.025505 0.058727 Vib (Bot) 3 0.824827D+00 -0.083637 -0.192582 Vib (Bot) 4 0.814152D+00 -0.089294 -0.205608 Vib (Bot) 5 0.668434D+00 -0.174941 -0.402818 Vib (Bot) 6 0.508513D+00 -0.293698 -0.676265 Vib (Bot) 7 0.464562D+00 -0.332957 -0.766661 Vib (Bot) 8 0.394598D+00 -0.403846 -0.929889 Vib (Bot) 9 0.385648D+00 -0.413809 -0.952831 Vib (Bot) 10 0.284726D+00 -0.545572 -1.256227 Vib (V=0) 0.326886D+02 1.514396 3.487026 Vib (V=0) 1 0.311444D+01 0.493380 1.136049 Vib (V=0) 2 0.167245D+01 0.223352 0.514287 Vib (V=0) 3 0.146454D+01 0.165702 0.381542 Vib (V=0) 4 0.145543D+01 0.162991 0.375300 Vib (V=0) 5 0.133475D+01 0.125399 0.288742 Vib (V=0) 6 0.121315D+01 0.083915 0.193222 Vib (V=0) 7 0.118251D+01 0.072804 0.167638 Vib (V=0) 8 0.113695D+01 0.055742 0.128351 Vib (V=0) 9 0.113145D+01 0.053634 0.123496 Vib (V=0) 10 0.107539D+01 0.031564 0.072680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148349D+06 5.171286 11.907325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147654 0.000205313 0.000235819 2 1 -0.000967311 -0.000712560 0.000046146 3 1 0.000017894 0.000622522 -0.000807552 4 1 0.000938428 -0.000594977 0.000033152 5 6 -0.000146946 0.000203661 -0.000235407 6 1 0.000937772 -0.000594485 -0.000031254 7 1 0.000017924 0.000625011 0.000805747 8 1 -0.000967311 -0.000711560 -0.000044393 9 6 -0.000110641 -0.000079356 0.000000114 10 1 -0.000005714 0.000609676 -0.000914544 11 1 -0.000006002 0.000611880 0.000912247 12 1 0.000923765 -0.000615657 0.000000904 13 6 -0.002043010 -0.001765593 0.000002782 14 1 0.000416680 0.001197752 0.000838718 15 1 0.000418104 0.001195428 -0.000842392 16 8 0.003326948 -0.002104191 -0.000006757 17 1 -0.002858881 0.001781048 0.000006073 18 7 0.000255955 0.000126089 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326948 RMS 0.000964004 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 --- -0.00362 0.00036 0.00235 0.00237 0.00343 Eigenvalues --- 0.00904 0.01104 0.01545 0.01681 0.01681 Eigenvalues --- 0.04089 0.05348 0.06241 0.06352 0.06622 Eigenvalues --- 0.06770 0.06798 0.07126 0.07778 0.07868 Eigenvalues --- 0.10730 0.10948 0.11051 0.11496 0.11960 Eigenvalues --- 0.12334 0.13711 0.13931 0.19512 0.19779 Eigenvalues --- 0.22218 0.28369 0.41116 0.42682 0.43754 Eigenvalues --- 0.58102 0.62960 0.66234 0.67789 0.78376 Eigenvalues --- 0.81275 0.82423 0.88336 0.91721 0.91856 Eigenvalues --- 0.93975 0.95165 1.14019 Eigenvalue 1 is -3.62D-03 should be greater than 0.000000 Eigenvector: Z17 Z16 X15 X14 Y15 1 0.90879 -0.33385 0.12593 -0.12584 0.08361 Y14 Z13 Y8 Y2 X6 1 -0.08354 -0.06128 0.04041 -0.04022 -0.03356 Angle between quadratic step and forces= 62.37 degrees. Linear search not attempted -- first point. TrRot= -0.000038 -0.000260 -0.000034 0.000043 -0.000013 0.000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78725 -0.00015 0.00000 -0.00142 -0.00129 0.78597 Y1 -1.65254 0.00021 0.00000 -0.00135 -0.00155 -1.65409 Z1 -2.33126 0.00024 0.00000 -0.00114 -0.00116 -2.33242 X2 -0.88444 -0.00097 0.00000 -0.00104 -0.00080 -0.88524 Y2 -2.84299 -0.00071 0.00000 -0.00738 -0.00772 -2.85071 Z2 -2.33396 0.00005 0.00000 0.00481 0.00477 -2.32919 X3 0.79919 0.00002 0.00000 -0.00866 -0.00860 0.79058 Y3 -0.44114 0.00062 0.00000 -0.00010 -0.00029 -0.44143 Z3 -3.99471 -0.00081 0.00000 -0.00376 -0.00378 -3.99849 X4 2.49724 0.00094 0.00000 0.00441 0.00464 2.50188 Y4 -2.79322 -0.00059 0.00000 0.00165 0.00160 -2.79162 Z4 -2.27608 0.00003 0.00000 -0.00448 -0.00448 -2.28056 X5 0.78712 -0.00015 0.00000 -0.00138 -0.00131 0.78581 Y5 -1.64689 0.00020 0.00000 -0.00134 -0.00153 -1.64842 Z5 2.33532 -0.00024 0.00000 0.00120 0.00118 2.33649 X6 2.49697 0.00094 0.00000 0.00425 0.00442 2.50139 Y6 -2.78789 -0.00059 0.00000 0.00138 0.00133 -2.78656 Z6 2.28285 -0.00003 0.00000 0.00433 0.00432 2.28717 X7 0.79925 0.00002 0.00000 -0.00818 -0.00823 0.79102 Y7 -0.43148 0.00063 0.00000 -0.00006 -0.00026 -0.43174 Z7 3.99584 0.00081 0.00000 0.00381 0.00378 3.99963 X8 -0.88471 -0.00097 0.00000 -0.00120 -0.00102 -0.88573 Y8 -2.83714 -0.00071 0.00000 -0.00709 -0.00743 -2.84457 Z8 2.34089 -0.00004 0.00000 -0.00453 -0.00457 2.33632 X9 2.97015 -0.00011 0.00000 0.00408 0.00389 2.97405 Y9 1.74431 -0.00008 0.00000 0.00130 0.00129 1.74560 Z9 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00202 X10 2.91092 -0.00001 0.00000 0.00497 0.00470 2.91562 Y10 2.91821 0.00061 0.00000 0.00240 0.00239 2.92061 Z10 -1.69096 -0.00091 0.00000 -0.00297 -0.00297 -1.69393 X11 2.91066 -0.00001 0.00000 0.00485 0.00454 2.91520 Y11 2.92251 0.00061 0.00000 0.00264 0.00263 2.92514 Z11 1.68394 0.00091 0.00000 0.00279 0.00279 1.68673 X12 4.68625 0.00092 0.00000 0.00522 0.00513 4.69138 Y12 0.61130 -0.00062 0.00000 -0.00252 -0.00238 0.60892 Z12 -0.00043 0.00000 0.00000 0.00013 0.00016 -0.00026 X13 -1.65993 -0.00204 0.00000 -0.00424 -0.00441 -1.66434 Y13 1.58771 -0.00177 0.00000 0.00073 0.00033 1.58804 Z13 -0.00204 0.00000 0.00000 0.00001 -0.00005 -0.00209 X14 -1.57722 0.00042 0.00000 0.00081 0.00051 -1.57672 Y14 2.77167 0.00120 0.00000 0.00788 0.00749 2.77916 Z14 1.69359 0.00084 0.00000 0.00009 0.00004 1.69362 X15 -1.57679 0.00042 0.00000 0.00110 0.00085 -1.57594 Y15 2.76766 0.00120 0.00000 0.00821 0.00782 2.77548 Z15 -1.70046 -0.00084 0.00000 0.00015 0.00010 -1.70036 X16 -3.66564 0.00333 0.00000 0.00122 0.00119 -3.66445 Y16 -0.10125 -0.00210 0.00000 -0.00287 -0.00345 -0.10470 Z16 -0.00037 -0.00001 0.00000 -0.00035 -0.00044 -0.00081 X17 -5.25418 -0.00286 0.00000 -0.00489 -0.00499 -5.25917 Y17 0.79063 0.00178 0.00000 -0.00066 -0.00137 0.78926 Z17 0.00208 0.00001 0.00000 0.00041 0.00031 0.00238 X18 0.72778 0.00026 0.00000 0.00081 0.00077 0.72855 Y18 -0.00480 0.00013 0.00000 0.00128 0.00109 -0.00371 Z18 0.00005 0.00000 0.00000 0.00003 0.00000 0.00006 Item Value Threshold Converged? 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 10 minutes 11.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:10:38 2013.