Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69561/Gau-22662.inp -scrdir=/home/scan-user-1/run/69561/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22663. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655076.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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.6837 1.49538 0.26543 H 1.71183 1.60398 -0.08494 H 0.09044 2.34359 -0.08121 H 0.64641 1.40791 1.35264 C 0.95333 -1.33982 0.26528 H 0.89803 -1.26309 1.35261 H 0.53212 -2.28447 -0.0837 H 1.98411 -1.25118 -0.08286 C -1.63696 -0.15574 0.26538 H -2.24467 0.68125 -0.08353 H -2.07552 -1.0928 -0.08272 H -1.5426 -0.14611 1.35263 S -0.00003 0.00012 -0.52097 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 0.683697 1.495382 0.265426 2 1 0 1.711829 1.603980 -0.084936 3 1 0 0.090443 2.343587 -0.081212 4 1 0 0.646406 1.407910 1.352640 5 6 0 0.953327 -1.339817 0.265284 6 1 0 0.898028 -1.263090 1.352607 7 1 0 0.532122 -2.284468 -0.083704 8 1 0 1.984108 -1.251185 -0.082862 9 6 0 -1.636959 -0.155739 0.265379 10 1 0 -2.244665 0.681249 -0.083532 11 1 0 -2.075522 -1.092801 -0.082718 12 1 0 -1.542601 -0.146110 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091605 0.000000 3 H 1.091586 1.782112 0.000000 4 H 1.091364 1.800054 1.800144 0.000000 5 C 2.847991 3.060052 3.798960 2.970951 0.000000 6 H 2.972721 3.308911 3.964360 2.682826 1.091429 7 H 3.798965 4.063464 4.649084 3.963559 1.091591 8 H 3.058759 2.868119 4.063048 3.304678 1.091591 9 C 2.848095 3.799173 3.057887 2.973363 2.848091 10 H 3.059393 4.062669 2.866374 3.308915 3.799149 11 H 3.799103 4.649372 4.062040 3.965186 3.058766 12 H 2.972021 3.964936 3.304742 2.684535 2.972694 13 S 1.822553 2.385991 2.386083 2.431079 1.822779 6 7 8 9 10 6 H 0.000000 7 H 1.800025 0.000000 8 H 1.800079 1.782116 0.000000 9 C 2.972280 3.059127 3.799131 0.000000 10 H 3.964779 4.062761 4.649389 1.091602 0.000000 11 H 3.306230 2.867033 4.062718 1.091602 1.782095 12 H 2.684085 3.307582 3.964782 1.091378 1.799992 13 S 2.431562 2.386157 2.386320 1.822678 2.386137 11 12 13 11 H 0.000000 12 H 1.800124 0.000000 13 S 2.386251 2.431306 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.681193 1.496524 0.265426 2 1 0 1.709142 1.606843 -0.084936 3 1 0 0.086520 2.343735 -0.081212 4 1 0 0.644048 1.408990 1.352640 5 6 0 0.955569 -1.338219 0.265284 6 1 0 0.900141 -1.261585 1.352607 7 1 0 0.535946 -2.283574 -0.083704 8 1 0 1.986200 -1.247862 -0.082862 9 6 0 -1.636696 -0.158479 0.265379 10 1 0 -2.245802 0.677491 -0.083532 11 1 0 -2.073690 -1.096274 -0.082718 12 1 0 -1.542354 -0.148692 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070081 5.9065606 3.6656929 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9337150372 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683265194 A.U. after 11 cycles Convg = 0.4167D-08 -V/T = 2.0050 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 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=18796819. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.13D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.43D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.90D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.32D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.78D-14 3.59D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92093 Alpha occ. eigenvalues -- -0.92090 -0.81206 -0.66850 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62222 -0.62219 -0.60268 -0.58062 -0.58059 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17627 -0.17621 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05748 -0.02778 -0.02774 -0.00502 Alpha virt. eigenvalues -- -0.00487 0.01357 0.16089 0.17617 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23371 0.25263 0.37267 0.39646 Alpha virt. eigenvalues -- 0.39649 0.45545 0.48790 0.48800 0.56396 Alpha virt. eigenvalues -- 0.58586 0.59306 0.59321 0.65037 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66938 0.71065 0.71071 0.71726 Alpha virt. eigenvalues -- 0.71731 0.71843 0.80384 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10788 1.10790 1.21619 1.24087 1.24090 Alpha virt. eigenvalues -- 1.31733 1.31737 1.39904 1.74935 1.81887 Alpha virt. eigenvalues -- 1.81894 1.82554 1.82577 1.84393 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89735 1.91307 1.91316 Alpha virt. eigenvalues -- 2.14991 2.14994 2.15216 2.15334 2.16383 Alpha virt. eigenvalues -- 2.16386 2.38463 2.42229 2.42236 2.59524 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63298 2.63881 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99004 2.99010 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20636 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162926 0.381897 0.381880 0.376175 -0.030097 -0.004097 2 H 0.381897 0.462050 -0.014793 -0.018456 -0.000567 -0.000282 3 H 0.381880 -0.014793 0.462098 -0.018438 0.002099 0.000005 4 H 0.376175 -0.018456 -0.018438 0.492208 -0.004108 0.004024 5 C -0.030097 -0.000567 0.002099 -0.004108 5.162878 0.376160 6 H -0.004097 -0.000282 0.000005 0.004024 0.376160 0.492205 7 H 0.002099 0.000000 -0.000052 0.000005 0.381884 -0.018458 8 H -0.000569 0.001490 0.000001 -0.000283 0.381882 -0.018453 9 C -0.030106 0.002099 -0.000578 -0.004087 -0.030098 -0.004095 10 H -0.000573 0.000001 0.001497 -0.000282 0.002098 0.000005 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 -0.000283 12 H -0.004093 0.000005 -0.000283 0.004012 -0.004094 0.004013 13 S 0.250591 -0.030600 -0.030583 -0.032213 0.250610 -0.032179 7 8 9 10 11 12 1 C 0.002099 -0.000569 -0.030106 -0.000573 0.002098 -0.004093 2 H 0.000000 0.001490 0.002099 0.000001 -0.000052 0.000005 3 H -0.000052 0.000001 -0.000578 0.001497 0.000001 -0.000283 4 H 0.000005 -0.000283 -0.004087 -0.000282 0.000005 0.004012 5 C 0.381884 0.381882 -0.030098 0.002098 -0.000572 -0.004094 6 H -0.018458 -0.018453 -0.004095 0.000005 -0.000283 0.004013 7 H 0.462114 -0.014798 -0.000572 0.000001 0.001493 -0.000282 8 H -0.014798 0.462104 0.002098 -0.000052 0.000001 0.000005 9 C -0.000572 0.002098 5.162901 0.381882 0.381885 0.376169 10 H 0.000001 -0.000052 0.381882 0.462108 -0.014799 -0.018458 11 H 0.001493 0.000001 0.381885 -0.014799 0.462083 -0.018444 12 H -0.000282 0.000005 0.376169 -0.018458 -0.018444 0.492204 13 S -0.030591 -0.030582 0.250596 -0.030584 -0.030580 -0.032197 13 1 C 0.250591 2 H -0.030600 3 H -0.030583 4 H -0.032213 5 C 0.250610 6 H -0.032179 7 H -0.030591 8 H -0.030582 9 C 0.250596 10 H -0.030584 11 H -0.030580 12 H -0.032197 13 S 14.971321 Mulliken atomic charges: 1 1 C -0.488131 2 H 0.217208 3 H 0.217149 4 H 0.201439 5 C -0.488075 6 H 0.201434 7 H 0.217157 8 H 0.217158 9 C -0.488095 10 H 0.217158 11 H 0.217165 12 H 0.201443 13 S 0.556990 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147664 5 C 0.147675 9 C 0.147671 13 S 0.556990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.005664 2 H 0.082609 3 H 0.082566 4 H 0.044502 5 C -0.005535 6 H 0.044503 7 H 0.082516 8 H 0.082559 9 C -0.005577 10 H 0.082548 11 H 0.082575 12 H 0.044507 13 S 0.387892 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204012 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.204043 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.204053 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.387892 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 414.0040 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8875 YY= -22.8886 ZZ= -30.6369 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5835 YY= 2.5824 ZZ= -5.1659 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8901 YYY= 0.8582 ZZZ= 5.4656 XYY= 2.8851 XXY= -0.8570 XXZ= -0.7852 XZZ= 0.0042 YZZ= -0.0025 YYZ= -0.7829 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2576 YYYY= -194.2412 ZZZZ= -76.3636 XXXY= -0.0001 XXXZ= -2.4816 YYYX= -0.0025 YYYZ= 0.7466 ZZZX= 0.0051 ZZZY= -0.0041 XXYY= -64.7390 XXZZ= -50.5115 YYZZ= -50.5200 XXYZ= -0.7459 YYXZ= 2.4722 ZZXY= 0.0033 N-N= 1.859337150372D+02 E-N=-1.583491708991D+03 KE= 5.151291961916D+02 Exact polarizability: 52.248 0.000 52.245 0.001 -0.001 39.244 Approx polarizability: 72.310 -0.001 72.306 0.001 -0.004 57.976 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 --- -23.9260 -14.4954 -0.0038 -0.0031 -0.0025 10.3677 Low frequencies --- 161.5670 195.2390 207.2525 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 -- 161.4813 195.2250 207.2382 Red. masses -- 1.0184 1.0390 1.0410 Frc consts -- 0.0156 0.0233 0.0263 IR Inten -- 0.0013 0.0579 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 0.01 2 1 0.08 -0.14 0.23 0.04 -0.08 0.05 0.17 -0.29 0.37 3 1 0.15 0.04 -0.22 0.08 0.01 -0.16 0.33 0.07 -0.36 4 1 -0.27 0.12 0.00 -0.11 0.09 -0.03 -0.41 0.19 0.01 5 6 0.01 0.01 0.00 0.00 0.01 0.02 0.01 0.00 -0.04 6 1 0.33 0.23 0.00 -0.32 -0.20 0.01 -0.06 -0.10 -0.03 7 1 -0.24 0.00 0.31 0.26 0.00 -0.28 0.08 0.01 -0.15 8 1 -0.07 -0.23 -0.31 0.09 0.25 0.33 0.02 0.09 0.03 9 6 0.00 -0.02 -0.01 0.01 0.00 0.03 0.00 -0.01 0.03 10 1 0.09 0.15 0.23 0.13 0.22 0.35 -0.11 -0.17 -0.18 11 1 -0.12 0.13 -0.26 -0.17 0.19 -0.26 0.13 -0.15 0.25 12 1 0.02 -0.32 -0.01 0.08 -0.38 0.03 -0.01 0.26 0.02 13 16 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 4 5 6 A A A Frequencies -- 255.4704 258.4672 287.1167 Red. masses -- 2.5395 2.5380 2.7930 Frc consts -- 0.0977 0.0999 0.1357 IR Inten -- 0.0770 0.0948 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.05 0.22 -0.08 0.00 -0.07 -0.12 0.11 2 1 0.00 -0.15 0.07 0.20 -0.31 -0.13 -0.02 -0.05 0.29 3 1 0.04 -0.07 0.10 0.38 0.08 0.13 -0.02 -0.05 0.23 4 1 -0.01 -0.18 0.04 0.35 -0.15 0.00 -0.22 -0.36 0.09 5 6 0.21 0.09 -0.03 -0.01 0.15 0.07 -0.05 0.10 0.09 6 1 0.33 0.11 -0.02 -0.03 0.26 0.06 -0.18 0.34 0.07 7 1 0.42 -0.02 0.04 0.07 0.08 0.17 -0.01 0.02 0.26 8 1 0.15 0.34 -0.15 -0.01 0.20 0.08 -0.01 0.03 0.20 9 6 -0.11 0.17 -0.05 -0.07 -0.16 -0.04 0.12 0.04 0.10 10 1 0.09 0.28 -0.15 -0.19 -0.22 0.02 0.05 0.03 0.20 11 1 -0.28 0.24 -0.02 0.09 -0.20 -0.16 0.03 0.02 0.28 12 1 -0.19 0.23 -0.04 -0.11 -0.27 -0.04 0.39 0.11 0.08 13 16 -0.05 -0.08 0.01 -0.07 0.05 -0.01 0.00 -0.01 -0.17 7 8 9 A A A Frequencies -- 623.6803 703.3664 704.2134 Red. masses -- 4.9159 6.1291 6.1180 Frc consts -- 1.1266 1.7865 1.7876 IR Inten -- 2.3472 1.1415 1.1363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.26 -0.11 0.13 0.33 0.16 0.10 0.15 0.08 2 1 -0.14 -0.25 -0.16 0.13 0.15 0.11 0.11 0.30 0.14 3 1 -0.10 -0.27 -0.16 0.14 0.34 0.17 -0.07 -0.01 0.00 4 1 -0.04 -0.09 -0.09 0.12 0.20 0.15 0.00 0.13 0.08 5 6 -0.17 0.24 -0.11 -0.04 0.00 -0.01 -0.23 0.32 -0.18 6 1 -0.06 0.08 -0.09 0.04 0.05 -0.01 -0.15 0.21 -0.17 7 1 -0.14 0.24 -0.16 0.14 -0.12 0.07 -0.15 0.28 -0.16 8 1 -0.18 0.22 -0.16 -0.09 0.20 -0.09 -0.21 0.22 -0.15 9 6 0.29 0.03 -0.11 0.33 0.01 -0.15 -0.21 -0.05 0.10 10 1 0.28 0.00 -0.16 0.36 0.03 -0.17 -0.01 0.06 0.02 11 1 0.28 0.05 -0.16 0.14 0.07 -0.09 -0.33 -0.02 0.15 12 1 0.09 0.01 -0.09 0.21 0.05 -0.14 -0.14 0.04 0.09 13 16 0.00 0.00 0.16 -0.20 -0.16 0.00 0.16 -0.20 0.00 10 11 12 A A A Frequencies -- 918.5375 957.4277 958.3810 Red. masses -- 1.1573 1.1708 1.1709 Frc consts -- 0.5753 0.6323 0.6337 IR Inten -- 0.0001 1.1102 1.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.03 -0.01 -0.01 -0.01 -0.03 0.08 2 1 0.06 0.36 0.12 0.04 0.19 0.09 -0.12 -0.12 -0.28 3 1 -0.23 -0.28 -0.12 -0.11 -0.13 -0.05 -0.03 -0.19 -0.29 4 1 -0.16 0.07 0.00 -0.10 0.00 -0.01 0.23 0.52 0.14 5 6 -0.05 -0.04 0.00 0.03 -0.01 -0.07 -0.01 -0.03 -0.05 6 1 0.14 0.10 0.00 -0.32 0.35 -0.12 -0.12 0.31 -0.08 7 1 0.28 -0.23 0.12 -0.03 -0.08 0.20 0.15 -0.20 0.22 8 1 -0.13 0.34 -0.12 0.16 -0.18 0.27 0.03 0.08 0.10 9 6 -0.01 0.07 0.00 0.03 -0.01 0.08 -0.01 -0.03 -0.04 10 1 -0.34 -0.13 0.12 0.23 -0.01 -0.28 0.07 0.07 0.06 11 1 0.36 -0.06 -0.12 0.08 0.08 -0.23 -0.23 -0.01 0.18 12 1 0.02 -0.17 0.00 -0.52 -0.01 0.13 0.24 0.11 -0.06 13 16 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 13 14 15 A A A Frequencies -- 1071.2482 1071.8848 1076.3428 Red. masses -- 1.3299 1.3278 1.3682 Frc consts -- 0.8992 0.8988 0.9339 IR Inten -- 11.2888 11.2366 11.9062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.11 -0.05 0.00 -0.01 -0.03 0.09 2 1 -0.04 -0.06 -0.09 0.10 0.47 0.14 -0.11 -0.10 -0.23 3 1 0.01 -0.04 -0.07 -0.29 -0.38 -0.14 0.00 -0.15 -0.23 4 1 0.09 0.17 0.06 -0.22 0.11 0.00 0.18 0.41 0.13 5 6 0.08 0.05 -0.03 0.05 0.04 0.04 -0.01 0.03 0.08 6 1 -0.26 0.02 -0.05 0.00 -0.23 0.06 0.22 -0.34 0.11 7 1 -0.29 0.21 -0.04 -0.21 0.23 -0.16 -0.06 0.17 -0.23 8 1 0.20 -0.40 0.19 0.05 -0.21 -0.01 -0.10 0.03 -0.19 9 6 -0.02 0.10 -0.03 0.00 -0.05 -0.04 0.03 0.01 0.08 10 1 -0.45 -0.12 0.19 0.14 0.09 0.03 0.09 -0.06 -0.20 11 1 0.38 -0.08 -0.05 -0.28 0.00 0.16 0.16 0.06 -0.22 12 1 0.17 -0.20 -0.04 0.20 0.13 -0.06 -0.40 -0.06 0.11 13 16 -0.02 -0.04 0.01 -0.04 0.02 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0084 1371.4207 1408.2431 Red. masses -- 1.1457 1.1460 1.1500 Frc consts -- 1.2689 1.2699 1.3437 IR Inten -- 0.5129 0.5001 1.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.03 0.02 0.02 0.01 -0.02 -0.05 -0.03 2 1 0.02 0.39 0.22 -0.01 -0.14 -0.10 0.01 0.29 0.17 3 1 0.28 0.27 0.23 -0.10 -0.10 -0.07 0.21 0.20 0.18 4 1 0.16 0.39 0.02 -0.08 -0.13 -0.01 0.12 0.29 0.01 5 6 0.04 -0.05 0.03 0.03 -0.04 0.02 -0.04 0.05 -0.03 6 1 -0.19 0.29 -0.02 -0.18 0.22 -0.02 0.19 -0.25 0.01 7 1 -0.27 0.17 -0.19 -0.23 0.14 -0.14 0.25 -0.15 0.16 8 1 -0.07 0.31 -0.18 -0.06 0.26 -0.17 0.07 -0.29 0.18 9 6 -0.01 -0.01 0.01 0.08 0.01 -0.04 0.06 0.01 -0.03 10 1 0.07 0.03 -0.03 -0.36 -0.19 0.24 -0.26 -0.13 0.18 11 1 0.07 -0.02 -0.06 -0.39 0.11 0.24 -0.28 0.08 0.17 12 1 0.08 0.03 0.00 -0.44 -0.04 0.02 -0.31 -0.03 0.01 13 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.8217 1464.1810 1464.7675 Red. masses -- 1.0515 1.0477 1.0478 Frc consts -- 1.3059 1.3234 1.3246 IR Inten -- 0.0061 8.8598 9.6483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 0.04 2 1 0.06 0.05 0.26 0.06 -0.18 0.10 -0.15 0.32 -0.31 3 1 0.01 -0.07 -0.26 -0.18 -0.04 0.20 0.34 0.12 -0.26 4 1 0.38 -0.17 0.00 -0.02 0.16 0.00 -0.14 -0.23 0.00 5 6 0.03 0.02 0.00 -0.01 0.01 0.05 0.00 0.00 0.00 6 1 -0.35 -0.25 0.00 -0.19 0.25 0.00 -0.05 -0.06 0.00 7 1 0.01 -0.08 0.27 0.41 -0.05 -0.32 -0.02 -0.01 0.06 8 1 -0.07 0.02 -0.27 -0.09 -0.40 -0.34 -0.01 0.03 -0.03 9 6 0.00 -0.04 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 10 1 -0.07 0.03 0.26 0.11 0.18 0.21 0.22 0.28 0.26 11 1 0.06 0.05 -0.27 0.17 -0.14 0.12 0.25 -0.25 0.31 12 1 -0.04 0.42 0.00 -0.16 0.06 0.00 -0.26 -0.07 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.2490 1473.5413 1485.2714 Red. masses -- 1.0449 1.0452 1.0432 Frc consts -- 1.3344 1.3371 1.3559 IR Inten -- 25.3243 26.1750 42.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 0.02 0.00 0.00 -0.01 0.03 2 1 0.00 0.03 0.05 0.10 0.07 0.38 -0.12 0.28 -0.25 3 1 0.03 -0.03 -0.13 0.00 -0.11 -0.36 0.29 0.10 -0.23 4 1 0.11 -0.09 0.00 0.52 -0.22 0.00 -0.12 -0.22 0.00 5 6 -0.03 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 6 1 0.46 0.31 0.00 0.10 0.14 0.00 -0.12 0.20 0.00 7 1 -0.04 0.11 -0.34 0.05 0.04 -0.17 0.28 -0.03 -0.23 8 1 0.11 -0.03 0.38 0.01 -0.07 0.04 -0.06 -0.28 -0.21 9 6 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.01 0.00 0.03 10 1 -0.06 0.07 0.32 0.08 -0.01 -0.22 -0.18 -0.23 -0.21 11 1 0.10 0.01 -0.23 -0.06 -0.06 0.29 -0.21 0.20 -0.24 12 1 -0.08 0.42 0.00 0.00 -0.40 0.00 0.23 0.04 0.00 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 3074.2246 3075.3824 3075.5528 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7276 5.7315 5.7320 IR Inten -- 0.4131 3.0900 3.0953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 2 1 0.33 0.03 -0.11 0.05 0.00 -0.02 0.41 0.04 -0.14 3 1 -0.19 0.27 -0.11 -0.04 0.05 -0.02 -0.24 0.33 -0.14 4 1 -0.02 -0.04 0.38 0.00 -0.01 0.06 -0.02 -0.05 0.47 5 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 6 1 -0.02 0.03 0.35 -0.02 0.03 0.38 0.02 -0.03 -0.32 7 1 -0.12 -0.27 -0.10 -0.14 -0.31 -0.12 0.12 0.25 0.10 8 1 0.29 0.03 -0.10 0.33 0.03 -0.11 -0.29 -0.03 0.10 9 6 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 10 1 -0.16 0.23 -0.10 0.23 -0.33 0.14 0.11 -0.15 0.06 11 1 -0.12 -0.26 -0.10 0.17 0.38 0.14 0.07 0.16 0.06 12 1 0.03 0.00 0.33 -0.05 -0.01 -0.46 -0.02 0.00 -0.20 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.9554 3184.9159 3185.0039 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6071 6.6234 6.6241 IR Inten -- 0.0676 8.4957 8.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.03 0.00 2 1 -0.34 -0.04 0.12 -0.07 -0.01 0.02 0.56 0.06 -0.20 3 1 -0.20 0.28 -0.12 -0.04 0.06 -0.03 0.33 -0.47 0.20 4 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.04 -0.03 0.00 -0.05 -0.04 0.00 -0.03 -0.02 0.00 6 1 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.02 7 1 0.15 0.34 0.13 0.20 0.45 0.17 0.12 0.26 0.10 8 1 0.36 0.03 -0.13 0.46 0.04 -0.16 0.28 0.02 -0.10 9 6 -0.01 0.06 0.00 0.01 -0.07 0.00 0.00 0.03 0.00 10 1 0.26 -0.35 0.15 -0.27 0.37 -0.16 0.12 -0.17 0.07 11 1 -0.18 -0.39 -0.15 0.20 0.42 0.16 -0.08 -0.18 -0.07 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3187.1845 3188.0934 3188.4788 Red. masses -- 1.1105 1.1104 1.1105 Frc consts -- 6.6463 6.6493 6.6515 IR Inten -- 3.0412 1.9054 1.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.00 -0.01 0.02 0.01 0.03 -0.07 2 1 -0.22 -0.02 0.07 0.09 0.01 -0.03 -0.34 -0.03 0.11 3 1 0.13 -0.17 0.07 -0.06 0.08 -0.03 0.20 -0.26 0.10 4 1 -0.02 -0.04 0.41 0.01 0.02 -0.18 -0.03 -0.06 0.64 5 6 0.02 -0.02 -0.06 0.02 -0.02 -0.06 -0.01 0.01 0.02 6 1 -0.03 0.04 0.54 -0.03 0.04 0.52 0.01 -0.02 -0.20 7 1 0.11 0.24 0.08 0.11 0.23 0.08 -0.04 -0.09 -0.03 8 1 -0.31 -0.03 0.10 -0.29 -0.03 0.09 0.11 0.01 -0.04 9 6 -0.02 0.00 -0.04 0.03 0.00 0.06 0.02 0.00 0.04 10 1 0.12 -0.17 0.07 -0.17 0.24 -0.09 -0.12 0.17 -0.07 11 1 0.08 0.18 0.06 -0.11 -0.26 -0.09 -0.08 -0.19 -0.06 12 1 0.04 0.00 0.38 -0.06 -0.01 -0.56 -0.04 -0.01 -0.40 13 16 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 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.52543 305.54858 492.33290 X 0.99920 -0.03993 0.00000 Y 0.03993 0.99920 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28349 0.28347 0.17593 Rotational constants (GHZ): 5.90701 5.90656 3.66569 Zero-point vibrational energy 303584.6 (Joules/Mol) 72.55845 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.34 280.88 298.17 367.56 371.88 (Kelvin) 413.10 897.34 1011.99 1013.20 1321.57 1377.52 1378.89 1541.29 1542.20 1548.62 1972.57 1973.17 2026.15 2088.84 2106.63 2107.47 2118.24 2120.09 2136.97 4423.12 4424.78 4425.03 4581.00 4582.38 4582.50 4585.64 4586.95 4587.50 Zero-point correction= 0.115629 (Hartree/Particle) Thermal correction to Energy= 0.122241 Thermal correction to Enthalpy= 0.123185 Thermal correction to Gibbs Free Energy= 0.086305 Sum of electronic and zero-point Energies= -517.567636 Sum of electronic and thermal Energies= -517.561025 Sum of electronic and thermal Enthalpies= -517.560080 Sum of electronic and thermal Free Energies= -517.596960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.707 22.430 77.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.930 16.468 13.346 Vibration 1 0.622 1.890 2.532 Vibration 2 0.636 1.847 2.178 Vibration 3 0.641 1.830 2.068 Vibration 4 0.666 1.754 1.693 Vibration 5 0.667 1.748 1.672 Vibration 6 0.684 1.698 1.491 Q Log10(Q) Ln(Q) Total Bot 0.200702D-39 -39.697447 -91.406750 Total V=0 0.307755D+14 13.488205 31.057739 Vib (Bot) 0.983926D-52 -52.007038 -119.750630 Vib (Bot) 1 0.125137D+01 0.097386 0.224240 Vib (Bot) 2 0.102321D+01 0.009963 0.022941 Vib (Bot) 3 0.959451D+00 -0.017977 -0.041394 Vib (Bot) 4 0.761972D+00 -0.118061 -0.271845 Vib (Bot) 5 0.752041D+00 -0.123759 -0.284965 Vib (Bot) 6 0.667090D+00 -0.175815 -0.404830 Vib (V=0) 0.150874D+02 1.178614 2.713860 Vib (V=0) 1 0.184756D+01 0.266600 0.613868 Vib (V=0) 2 0.163884D+01 0.214536 0.493987 Vib (V=0) 3 0.158192D+01 0.199184 0.458638 Vib (V=0) 4 0.141137D+01 0.149642 0.344563 Vib (V=0) 5 0.140309D+01 0.147084 0.338674 Vib (V=0) 6 0.133367D+01 0.125049 0.287936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767432D+05 4.885040 11.248220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070107 0.000032122 -0.000007600 2 1 -0.000002158 -0.000006387 0.000006633 3 1 0.000001513 0.000019999 -0.000005697 4 1 -0.000010864 -0.000022535 -0.000023485 5 6 -0.000021375 -0.000022819 0.000021930 6 1 -0.000028633 0.000025990 0.000023154 7 1 -0.000004373 -0.000004809 -0.000007342 8 1 -0.000010346 0.000028975 -0.000000205 9 6 0.000019934 0.000054293 -0.000034590 10 1 0.000015642 0.000001212 -0.000002173 11 1 0.000020994 -0.000009007 0.000004749 12 1 -0.000016058 -0.000024297 0.000014370 13 16 -0.000034384 -0.000072738 0.000010255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072738 RMS 0.000025424 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 --- 0.00102 0.00158 0.00179 0.00644 0.00657 Eigenvalues --- 0.01007 0.04584 0.04907 0.04960 0.04975 Eigenvalues --- 0.06157 0.06161 0.10054 0.10108 0.10196 Eigenvalues --- 0.10203 0.10482 0.10483 0.14573 0.14575 Eigenvalues --- 0.17282 0.26037 0.29012 0.29080 0.53311 Eigenvalues --- 0.55056 0.55108 0.74688 0.76443 0.76459 Eigenvalues --- 0.86397 0.88777 0.88789 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- first point. TrRot= -0.000185 -0.000035 -0.000077 -0.000012 0.000075 -0.000012 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.29200 0.00007 0.00000 0.00084 0.00075 1.29275 Y1 2.82586 0.00003 0.00000 -0.00019 -0.00025 2.82561 Z1 0.50158 -0.00001 0.00000 -0.00122 -0.00140 0.50019 X2 3.23489 0.00000 0.00000 0.00072 0.00059 3.23548 Y2 3.03108 -0.00001 0.00000 -0.00119 -0.00130 3.02978 Z2 -0.16051 0.00001 0.00000 -0.00176 -0.00208 -0.16259 X3 0.17091 0.00000 0.00000 0.00128 0.00118 0.17210 Y3 4.42874 0.00002 0.00000 0.00038 0.00034 4.42908 Z3 -0.15347 -0.00001 0.00000 -0.00072 -0.00081 -0.15428 X4 1.22153 -0.00001 0.00000 0.00124 0.00131 1.22284 Y4 2.66056 -0.00002 0.00000 -0.00059 -0.00065 2.65991 Z4 2.55612 -0.00002 0.00000 -0.00129 -0.00146 2.55466 X5 1.80153 -0.00002 0.00000 -0.00060 -0.00081 1.80072 Y5 -2.53189 -0.00002 0.00000 0.00052 0.00044 -2.53144 Z5 0.50131 0.00002 0.00000 0.00049 0.00028 0.50159 X6 1.69703 -0.00003 0.00000 -0.00642 -0.00647 1.69056 Y6 -2.38689 0.00003 0.00000 -0.00203 -0.00210 -2.38899 Z6 2.55606 0.00002 0.00000 0.00043 0.00023 2.55628 X7 1.00556 0.00000 0.00000 0.00433 0.00403 1.00960 Y7 -4.31702 0.00000 0.00000 0.00005 -0.00001 -4.31703 Z7 -0.15818 -0.00001 0.00000 -0.00420 -0.00435 -0.16253 X8 3.74942 -0.00001 0.00000 0.00077 0.00051 3.74994 Y8 -2.36440 0.00003 0.00000 0.00531 0.00519 -2.35921 Z8 -0.15659 0.00000 0.00000 0.00577 0.00541 -0.15118 X9 -3.09340 0.00002 0.00000 0.00002 -0.00013 -3.09353 Y9 -0.29430 0.00005 0.00000 -0.00013 -0.00010 -0.29440 Z9 0.50149 -0.00003 0.00000 0.00075 0.00091 0.50240 X10 -4.24180 0.00002 0.00000 0.00025 0.00008 -4.24172 Y10 1.28737 0.00000 0.00000 0.00101 0.00108 1.28845 Z10 -0.15785 0.00000 0.00000 0.00326 0.00350 -0.15435 X11 -3.92217 0.00002 0.00000 -0.00060 -0.00085 -3.92302 Y11 -2.06509 -0.00001 0.00000 0.00076 0.00082 -2.06427 Z11 -0.15631 0.00000 0.00000 -0.00093 -0.00071 -0.15703 X12 -2.91509 -0.00002 0.00000 0.00079 0.00079 -2.91431 Y12 -0.27611 -0.00002 0.00000 -0.00321 -0.00317 -0.27928 Z12 2.55610 0.00001 0.00000 0.00077 0.00091 2.55701 X13 -0.00006 -0.00003 0.00000 -0.00074 -0.00100 -0.00107 Y13 0.00023 -0.00007 0.00000 -0.00025 -0.00028 -0.00005 Z13 -0.98448 0.00001 0.00000 -0.00035 -0.00042 -0.98491 Item Value Threshold Converged? 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KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 3 minutes 37.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:46:21 2013.