Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102231/Gau-28362.inp" -scrdir="/home/scan-user-1/run/102231/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28363. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293496.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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; ------------- S(CH3)3+ freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.45978 -1.57862 0.26538 H -1.46229 -1.83391 -0.08296 H 0.24876 -2.33238 -0.083 H -0.43316 -1.4873 1.35265 C 1.59709 0.39117 0.26549 H 2.31917 -0.35011 -0.08186 H 1.89617 1.38114 -0.08387 H 1.50429 0.36974 1.35271 C -1.13742 1.18736 0.26543 H -0.85732 2.18332 -0.08266 H -2.14437 0.95057 -0.0832 H -1.07184 1.11836 1.35267 S 0.00008 0.00007 -0.52114 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 -0.459778 -1.578615 0.265383 2 1 0 -1.462286 -1.833910 -0.082957 3 1 0 0.248758 -2.332378 -0.083002 4 1 0 -0.433155 -1.487300 1.352646 5 6 0 1.597091 0.391166 0.265489 6 1 0 2.319171 -0.350108 -0.081864 7 1 0 1.896165 1.381140 -0.083874 8 1 0 1.504285 0.369740 1.352706 9 6 0 -1.137422 1.187363 0.265429 10 1 0 -0.857323 2.183317 -0.082656 11 1 0 -2.144368 0.950571 -0.083195 12 1 0 -1.071845 1.118356 1.352673 13 16 0 0.000078 0.000068 -0.521142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091576 0.000000 3 H 1.091583 1.782173 0.000000 4 H 1.091416 1.800057 1.800069 0.000000 5 C 2.847937 3.798969 3.058944 2.971943 0.000000 6 H 3.058164 4.062153 2.866358 3.305499 1.091577 7 H 3.799026 4.649273 4.062532 3.964501 1.091581 8 H 2.972525 3.964561 3.307423 2.683705 1.091381 9 C 2.847777 3.058594 3.798878 2.971844 2.848068 10 H 3.798856 4.062523 4.649185 3.964018 3.058947 11 H 3.058779 2.866805 4.062611 3.306525 3.799083 12 H 2.971612 3.305957 3.963927 2.682791 2.972204 13 S 1.822726 2.386208 2.386234 2.431262 1.822689 6 7 8 9 10 6 H 0.000000 7 H 1.782178 0.000000 8 H 1.800059 1.800073 0.000000 9 C 3.799008 3.059773 2.971413 0.000000 10 H 4.063048 2.867958 3.305528 1.091578 0.000000 11 H 4.649188 4.063410 3.963817 1.091581 1.782175 12 H 3.963997 3.307840 2.682699 1.091404 1.800092 13 S 2.386164 2.386149 2.431173 1.822709 2.386207 11 12 13 11 H 0.000000 12 H 1.800048 0.000000 13 S 2.386190 2.431207 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 0.459093 1.578814 0.265383 2 1 0 1.461490 1.834544 -0.082957 3 1 0 -0.249770 2.332270 -0.083002 4 1 0 0.432510 1.487488 1.352646 5 6 0 -1.596921 -0.391859 0.265489 6 1 0 -2.319323 0.349102 -0.081864 7 1 0 -1.895566 -1.381962 -0.083874 8 1 0 -1.504125 -0.370392 1.352706 9 6 0 1.137937 -1.186870 0.265429 10 1 0 0.858270 -2.182945 -0.082656 11 1 0 2.144780 -0.949641 -0.083195 12 1 0 1.072330 -1.117891 1.352673 13 16 0 -0.000078 -0.000068 -0.521142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072921 5.9062529 3.6660706 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9348773739 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275504 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.74D+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 6.44D-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= 1.02D-07 6.93D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.78D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 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) 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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92092 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66851 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60269 -0.58062 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17628 -0.17625 -0.13431 -0.09933 -0.05809 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02778 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25269 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48790 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59304 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65521 0.66938 0.71067 0.71071 0.71729 Alpha virt. eigenvalues -- 0.71732 0.71841 0.80386 0.80387 1.09278 Alpha virt. eigenvalues -- 1.10792 1.10802 1.21618 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31729 1.31731 1.39902 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81892 1.82558 1.82575 1.84390 1.84394 Alpha virt. eigenvalues -- 1.87308 1.87309 1.89732 1.91309 1.91311 Alpha virt. eigenvalues -- 2.14997 2.14998 2.15224 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16389 2.38461 2.42224 2.42227 2.59525 Alpha virt. eigenvalues -- 2.59527 2.62131 2.63302 2.63884 2.63886 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20246 3.21843 3.22613 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162893 0.381890 0.381887 0.376167 -0.030099 -0.000577 2 H 0.381890 0.462088 -0.014791 -0.018454 0.002098 0.000001 3 H 0.381887 -0.014791 0.462087 -0.018453 -0.000574 0.001496 4 H 0.376167 -0.018454 -0.018453 0.492243 -0.004096 -0.000283 5 C -0.030099 0.002098 -0.000574 -0.004096 5.162876 0.381886 6 H -0.000577 0.000001 0.001496 -0.000283 0.381886 0.462090 7 H 0.002099 -0.000052 0.000001 0.000005 0.381895 -0.014790 8 H -0.004093 0.000005 -0.000282 0.004016 0.376168 -0.018448 9 C -0.030107 -0.000572 0.002099 -0.004099 -0.030091 0.002098 10 H 0.002099 0.000001 -0.000052 0.000005 -0.000570 0.000001 11 H -0.000573 0.001494 0.000001 -0.000283 0.002098 -0.000052 12 H -0.004100 -0.000283 0.000005 0.004023 -0.004099 0.000005 13 S 0.250600 -0.030588 -0.030585 -0.032211 0.250591 -0.030584 7 8 9 10 11 12 1 C 0.002099 -0.004093 -0.030107 0.002099 -0.000573 -0.004100 2 H -0.000052 0.000005 -0.000572 0.000001 0.001494 -0.000283 3 H 0.000001 -0.000282 0.002099 -0.000052 0.000001 0.000005 4 H 0.000005 0.004016 -0.004099 0.000005 -0.000283 0.004023 5 C 0.381895 0.376168 -0.030091 -0.000570 0.002098 -0.004099 6 H -0.014790 -0.018448 0.002098 0.000001 -0.000052 0.000005 7 H 0.462059 -0.018453 -0.000568 0.001491 0.000000 -0.000282 8 H -0.018453 0.492229 -0.004103 -0.000283 0.000005 0.004024 9 C -0.000568 -0.004103 5.162890 0.381888 0.381890 0.376168 10 H 0.001491 -0.000283 0.381888 0.462082 -0.014791 -0.018449 11 H 0.000000 0.000005 0.381890 -0.014791 0.462076 -0.018455 12 H -0.000282 0.004024 0.376168 -0.018449 -0.018455 0.492234 13 S -0.030594 -0.032211 0.250593 -0.030588 -0.030587 -0.032210 13 1 C 0.250600 2 H -0.030588 3 H -0.030585 4 H -0.032211 5 C 0.250591 6 H -0.030584 7 H -0.030594 8 H -0.032211 9 C 0.250593 10 H -0.030588 11 H -0.030587 12 H -0.032210 13 S 14.971401 Mulliken charges: 1 1 C -0.488086 2 H 0.217164 3 H 0.217162 4 H 0.201420 5 C -0.488083 6 H 0.217158 7 H 0.217191 8 H 0.201426 9 C -0.488085 10 H 0.217167 11 H 0.217175 12 H 0.201418 13 S 0.556973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147659 5 C 0.147692 9 C 0.147676 13 S 0.556973 APT charges: 1 1 C -0.005594 2 H 0.082582 3 H 0.082575 4 H 0.044482 5 C -0.005638 6 H 0.082591 7 H 0.082609 8 H 0.044489 9 C -0.005577 10 H 0.082596 11 H 0.082591 12 H 0.044479 13 S 0.387815 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204044 5 C 0.204051 9 C 0.204090 13 S 0.387815 Electronic spatial extent (au): = 413.9849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8881 YY= -22.8902 ZZ= -30.6372 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5837 YY= 2.5816 ZZ= -5.1653 XY= -0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2578 YYY= 1.9903 ZZZ= 5.4641 XYY= 2.2558 XXY= -1.9888 XXZ= -0.7830 XZZ= 0.0013 YZZ= -0.0021 YYZ= -0.7843 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2427 YYYY= -194.2121 ZZZZ= -76.3831 XXXY= 0.0007 XXXZ= -1.9440 YYYX= -0.0048 YYYZ= 1.7083 ZZZX= 0.0015 ZZZY= -0.0025 XXYY= -64.7369 XXZZ= -50.5233 YYZZ= -50.5150 XXYZ= -1.7023 YYXZ= 1.9412 ZZXY= 0.0043 N-N= 1.859348773739D+02 E-N=-1.583493897575D+03 KE= 5.151292217601D+02 Exact polarizability: 52.246 0.000 52.242 0.000 0.001 39.244 Approx polarizability: 72.310 0.000 72.304 0.001 0.001 57.981 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7013 0.0020 0.0036 0.0046 3.3016 15.4949 Low frequencies --- 162.0977 199.2482 199.8336 Diagonal vibrational polarizability: 0.9115785 0.9117971 0.9925382 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 -- 162.0969 199.2477 199.8328 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0158 0.0243 0.0244 IR Inten -- 0.0000 0.0591 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 -0.01 2 1 -0.11 0.15 -0.26 -0.03 0.03 -0.11 0.19 -0.25 0.35 3 1 -0.18 -0.07 0.26 -0.04 -0.02 0.00 0.30 0.10 -0.37 4 1 0.33 -0.10 0.00 0.07 0.02 -0.04 -0.42 0.13 -0.01 5 6 0.00 0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.04 6 1 -0.08 -0.18 -0.26 0.11 0.27 0.36 -0.05 -0.11 -0.08 7 1 0.15 -0.12 0.26 -0.22 0.19 -0.31 0.08 -0.08 0.18 8 1 -0.08 0.34 0.00 0.11 -0.40 0.01 0.00 0.16 0.03 9 6 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.00 -0.03 10 1 0.19 0.02 -0.27 0.25 0.03 -0.25 0.19 0.03 -0.26 11 1 0.03 0.19 0.27 0.05 0.24 0.32 0.03 0.19 0.18 12 1 -0.25 -0.24 0.00 -0.27 -0.22 0.02 -0.17 -0.21 -0.03 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 5 6 A A A Frequencies -- 255.3915 255.6398 284.8591 Red. masses -- 2.5382 2.5388 2.8077 Frc consts -- 0.0975 0.0978 0.1342 IR Inten -- 0.0818 0.0830 0.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.06 0.23 -0.05 -0.01 0.03 0.12 -0.10 2 1 0.00 -0.12 0.10 0.26 -0.31 -0.12 0.01 0.04 -0.24 3 1 0.01 -0.08 0.12 0.39 0.14 0.10 0.01 0.04 -0.25 4 1 -0.03 -0.21 0.05 0.36 -0.08 -0.01 0.11 0.39 -0.08 5 6 -0.12 0.17 -0.03 -0.07 -0.16 -0.05 -0.13 -0.03 -0.10 6 1 0.07 0.30 -0.15 -0.16 -0.24 -0.03 -0.04 -0.01 -0.25 7 1 -0.31 0.21 0.03 0.10 -0.17 -0.15 -0.04 -0.01 -0.24 8 1 -0.19 0.26 -0.03 -0.12 -0.24 -0.04 -0.39 -0.09 -0.08 9 6 0.19 0.11 -0.03 -0.01 0.15 0.05 0.09 -0.09 -0.10 10 1 0.40 0.03 0.05 0.11 0.09 0.14 0.03 -0.03 -0.25 11 1 0.10 0.34 -0.14 -0.03 0.23 0.05 0.03 -0.03 -0.25 12 1 0.30 0.16 -0.02 -0.02 0.24 0.05 0.28 -0.29 -0.08 13 16 -0.03 -0.09 0.00 -0.09 0.03 0.00 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 623.6665 704.0105 704.4691 Red. masses -- 4.9192 6.1162 6.1178 Frc consts -- 1.1273 1.7860 1.7888 IR Inten -- 2.3470 1.1468 1.1456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.28 -0.11 -0.09 -0.19 -0.09 0.08 0.33 0.15 2 1 -0.10 -0.26 -0.16 -0.07 -0.32 -0.15 0.10 0.13 0.09 3 1 -0.06 -0.28 -0.16 0.06 -0.01 -0.01 0.09 0.35 0.18 4 1 -0.03 -0.09 -0.09 0.01 -0.14 -0.09 0.09 0.20 0.14 5 6 0.28 0.07 -0.11 0.17 0.08 -0.08 0.34 0.07 -0.16 6 1 0.28 0.04 -0.16 -0.01 -0.07 0.00 0.36 0.07 -0.18 7 1 0.27 0.09 -0.16 0.32 0.05 -0.14 0.16 0.10 -0.10 8 1 0.09 0.02 -0.09 0.13 -0.02 -0.08 0.21 0.08 -0.15 9 6 -0.20 0.21 -0.11 0.28 -0.29 0.18 -0.02 -0.03 0.01 10 1 -0.18 0.22 -0.16 0.18 -0.25 0.15 0.18 -0.12 0.09 11 1 -0.21 0.19 -0.16 0.25 -0.20 0.16 -0.10 0.17 -0.08 12 1 -0.06 0.07 -0.09 0.17 -0.18 0.17 0.05 0.04 0.01 13 16 0.00 0.00 0.16 -0.17 0.19 0.00 -0.19 -0.17 0.00 10 11 12 A A A Frequencies -- 917.9175 958.1856 958.4962 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5745 0.6334 0.6338 IR Inten -- 0.0000 1.1047 1.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.02 0.02 -0.04 -0.02 -0.02 0.07 2 1 -0.01 -0.37 -0.12 0.04 -0.09 0.07 -0.09 -0.22 -0.28 3 1 0.19 0.31 0.12 0.08 0.22 0.19 0.05 -0.09 -0.22 4 1 0.17 -0.05 0.00 0.01 -0.28 -0.06 0.18 0.47 0.12 5 6 0.02 -0.07 0.00 -0.02 0.02 -0.05 -0.02 -0.02 -0.07 6 1 0.32 0.18 -0.12 -0.23 -0.06 0.21 -0.07 0.06 0.20 7 1 -0.37 0.01 0.12 0.07 -0.05 0.10 -0.23 -0.08 0.28 8 1 -0.04 0.17 0.00 0.32 -0.01 -0.08 0.45 0.16 -0.12 9 6 0.05 0.05 0.00 -0.02 0.02 0.08 -0.02 -0.02 0.00 10 1 -0.31 0.19 -0.12 -0.07 0.16 -0.28 0.16 -0.10 0.08 11 1 0.18 -0.32 0.12 -0.17 0.09 -0.29 -0.08 0.15 -0.06 12 1 -0.13 -0.12 0.00 0.40 -0.41 0.14 0.05 0.08 -0.01 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 1071.3070 1071.3881 1076.1820 Red. masses -- 1.3305 1.3300 1.3696 Frc consts -- 0.8997 0.8995 0.9346 IR Inten -- 11.2793 11.2697 11.9024 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.11 -0.03 -0.01 -0.01 -0.03 0.08 2 1 -0.03 0.09 -0.06 0.04 0.48 0.16 -0.09 -0.11 -0.22 3 1 -0.06 -0.19 -0.14 -0.22 -0.38 -0.10 0.02 -0.14 -0.22 4 1 -0.01 0.23 0.07 -0.24 0.00 -0.02 0.12 0.40 0.12 5 6 -0.03 0.08 -0.03 0.01 -0.08 -0.03 0.03 0.01 0.08 6 1 -0.35 -0.14 0.17 0.27 0.16 -0.03 0.14 -0.02 -0.22 7 1 0.28 -0.02 -0.02 -0.39 -0.03 0.17 0.11 0.09 -0.22 8 1 0.21 -0.12 -0.05 0.11 0.21 -0.05 -0.41 -0.10 0.12 9 6 0.08 0.08 -0.01 0.01 0.02 0.05 -0.02 0.02 0.08 10 1 -0.38 0.24 -0.11 -0.12 0.12 -0.13 -0.05 0.13 -0.22 11 1 0.26 -0.41 0.16 -0.01 -0.06 -0.07 -0.13 0.05 -0.22 12 1 -0.21 -0.13 -0.02 0.12 -0.20 0.07 0.29 -0.30 0.12 13 16 -0.02 -0.04 0.00 -0.04 0.02 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0392 1371.2153 1407.9361 Red. masses -- 1.1458 1.1457 1.1500 Frc consts -- 1.2690 1.2692 1.3432 IR Inten -- 0.4997 0.4901 1.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.07 -0.03 -0.02 -0.06 -0.03 2 1 0.02 -0.20 -0.10 -0.04 0.36 0.22 -0.03 0.29 0.17 3 1 -0.12 -0.15 -0.12 0.23 0.29 0.21 0.18 0.23 0.17 4 1 -0.04 -0.21 -0.01 0.12 0.38 0.02 0.09 0.30 0.01 5 6 -0.04 -0.01 0.02 -0.07 -0.02 0.03 0.06 0.01 -0.03 6 1 0.18 0.13 -0.14 0.29 0.21 -0.20 -0.24 -0.17 0.17 7 1 0.22 -0.03 -0.12 0.35 -0.05 -0.21 -0.29 0.04 0.17 8 1 0.23 0.04 -0.01 0.37 0.10 -0.02 -0.30 -0.07 0.01 9 6 -0.06 0.06 -0.04 0.00 0.00 0.00 -0.04 0.04 -0.03 10 1 0.38 -0.17 0.24 -0.01 0.00 -0.02 0.27 -0.12 0.17 11 1 0.15 -0.38 0.24 -0.01 0.01 0.00 0.11 -0.27 0.17 12 1 0.31 -0.32 0.02 0.01 0.03 0.00 0.22 -0.23 0.01 13 16 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.7126 1464.3582 1464.4686 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3057 1.3240 1.3242 IR Inten -- 0.0004 10.0578 10.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 0.04 2 1 0.05 0.05 0.26 0.10 -0.18 0.12 -0.20 0.30 -0.31 3 1 0.02 -0.07 -0.27 -0.19 -0.07 0.20 0.32 0.16 -0.27 4 1 0.40 -0.12 0.00 -0.01 0.16 0.00 -0.11 -0.25 0.00 5 6 0.01 -0.04 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 6 1 -0.07 0.02 0.27 0.09 0.19 0.21 0.17 0.31 0.26 7 1 0.05 0.05 -0.27 0.18 -0.11 0.13 0.29 -0.21 0.31 8 1 -0.10 0.41 0.00 -0.17 0.02 0.00 -0.26 -0.10 0.00 9 6 0.03 0.03 0.00 -0.01 0.01 0.05 0.00 0.00 0.00 10 1 0.01 -0.07 0.27 0.41 0.02 -0.33 0.00 -0.01 0.04 11 1 -0.07 0.02 -0.27 -0.03 -0.41 -0.33 -0.01 0.01 -0.04 12 1 -0.31 -0.29 0.00 -0.22 0.23 0.00 -0.04 -0.05 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 -- 1472.5433 1472.7479 1484.7847 Red. masses -- 1.0448 1.0449 1.0432 Frc consts -- 1.3349 1.3353 1.3550 IR Inten -- 24.7644 24.9345 42.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.03 2 1 0.00 -0.05 -0.08 0.09 0.07 0.38 -0.15 0.25 -0.23 3 1 -0.04 0.03 0.17 0.01 -0.11 -0.34 0.26 0.13 -0.23 4 1 -0.18 0.09 -0.01 0.53 -0.14 0.00 -0.06 -0.23 0.00 5 6 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.01 0.00 0.03 6 1 0.07 -0.04 -0.28 0.09 0.00 -0.25 -0.14 -0.26 -0.23 7 1 -0.07 -0.03 0.21 -0.05 -0.08 0.32 -0.24 0.16 -0.23 8 1 0.12 -0.36 0.00 0.08 -0.43 0.00 0.23 0.05 0.00 9 6 0.03 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 10 1 0.04 -0.11 0.36 0.03 0.03 -0.12 0.30 0.01 -0.23 11 1 -0.11 0.03 -0.38 0.01 -0.04 0.02 -0.02 -0.30 -0.23 12 1 -0.42 -0.39 0.00 0.05 0.10 0.01 -0.16 0.17 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 -- 3073.5668 3074.6280 3074.7468 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7287 5.7291 IR Inten -- 0.4134 3.0703 3.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 2 1 -0.29 -0.07 0.10 0.31 0.07 -0.11 -0.29 -0.07 0.10 3 1 0.21 -0.21 0.10 -0.21 0.22 -0.11 0.22 -0.22 0.11 4 1 0.01 0.03 -0.35 -0.01 -0.04 0.35 0.01 0.04 -0.35 5 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 6 1 0.19 -0.20 0.10 -0.10 0.10 -0.05 -0.29 0.31 -0.15 7 1 0.08 0.27 0.10 -0.04 -0.15 -0.05 -0.12 -0.41 -0.15 8 1 -0.03 -0.01 -0.33 0.02 0.00 0.17 0.05 0.01 0.48 9 6 0.02 -0.02 0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 10 1 0.09 0.32 0.11 0.11 0.38 0.14 0.03 0.08 0.03 11 1 -0.32 -0.08 0.11 -0.39 -0.10 0.14 -0.07 -0.02 0.03 12 1 0.03 -0.03 -0.39 0.04 -0.04 -0.46 0.01 -0.01 -0.09 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 -- 3183.5064 3184.5756 3184.5872 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6051 6.6225 6.6226 IR Inten -- 0.0004 8.3646 8.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.06 -0.02 0.00 -0.04 0.01 0.00 2 1 0.37 0.10 -0.13 -0.43 -0.11 0.16 0.30 0.08 -0.11 3 1 0.26 -0.28 0.13 -0.31 0.33 -0.16 0.21 -0.23 0.11 4 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 5 6 0.01 -0.05 0.00 0.02 -0.07 0.00 0.01 -0.03 0.00 6 1 -0.27 0.28 -0.13 -0.34 0.35 -0.17 -0.16 0.16 -0.08 7 1 0.11 0.37 0.14 0.14 0.47 0.17 0.07 0.22 0.08 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 9 6 0.04 0.04 0.00 -0.01 0.00 0.00 -0.06 -0.05 0.00 10 1 -0.10 -0.37 -0.13 0.01 0.05 0.02 0.15 0.52 0.19 11 1 -0.37 -0.09 0.13 0.05 0.01 -0.02 0.53 0.12 -0.19 12 1 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 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 -- 3186.4854 3187.2964 3187.5020 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6435 6.6461 6.6469 IR Inten -- 3.0588 1.9329 1.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.04 2 1 -0.24 -0.05 0.08 -0.27 -0.06 0.09 0.19 0.05 -0.06 3 1 0.16 -0.16 0.07 0.20 -0.20 0.09 -0.13 0.13 -0.06 4 1 -0.01 -0.04 0.44 -0.01 -0.05 0.53 0.01 0.04 -0.37 5 6 -0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.03 -0.01 -0.08 6 1 0.13 -0.14 0.06 0.06 -0.06 0.03 0.24 -0.26 0.11 7 1 0.05 0.19 0.06 0.02 0.07 0.02 0.09 0.34 0.11 8 1 0.03 0.01 0.37 0.01 0.00 0.15 0.07 0.02 0.67 9 6 0.02 -0.02 -0.06 -0.02 0.02 0.06 -0.01 0.01 0.02 10 1 0.08 0.27 0.09 -0.09 -0.28 -0.09 -0.02 -0.08 -0.03 11 1 -0.27 -0.07 0.09 0.28 0.07 -0.09 0.09 0.02 -0.03 12 1 -0.03 0.04 0.52 0.04 -0.04 -0.56 0.01 -0.01 -0.17 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 -- 305.51074 305.56450 492.28217 X 1.00000 -0.00308 0.00000 Y 0.00308 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28350 0.28346 0.17594 Rotational constants (GHZ): 5.90729 5.90625 3.66607 Zero-point vibrational energy 303494.9 (Joules/Mol) 72.53703 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.22 286.67 287.51 367.45 367.81 (Kelvin) 409.85 897.32 1012.91 1013.57 1320.68 1378.61 1379.06 1541.37 1541.49 1548.38 1972.62 1972.87 2025.70 2088.69 2106.88 2107.04 2118.66 2118.95 2136.27 4422.17 4423.70 4423.87 4580.35 4581.89 4581.90 4584.64 4585.80 4586.10 Zero-point correction= 0.115595 (Hartree/Particle) Thermal correction to Energy= 0.122217 Thermal correction to Enthalpy= 0.123161 Thermal correction to Gibbs Free Energy= 0.086256 Sum of electronic and zero-point Energies= -517.567680 Sum of electronic and thermal Energies= -517.561058 Sum of electronic and thermal Enthalpies= -517.560114 Sum of electronic and thermal Free Energies= -517.597020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.692 22.442 77.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.915 16.481 13.400 Vibration 1 0.622 1.889 2.525 Vibration 2 0.637 1.841 2.140 Vibration 3 0.638 1.840 2.135 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.753 1.691 Vibration 6 0.683 1.702 1.504 Q Log10(Q) Ln(Q) Total Bot 0.211422D-39 -39.674850 -91.354718 Total V=0 0.312679D+14 13.495099 31.073613 Vib (Bot) 0.103653D-51 -51.984419 -119.698548 Vib (Bot) 1 0.124638D+01 0.095651 0.220244 Vib (Bot) 2 0.100103D+01 0.000446 0.001028 Vib (Bot) 3 0.997875D+00 -0.000924 -0.002127 Vib (Bot) 4 0.762237D+00 -0.117910 -0.271498 Vib (Bot) 5 0.761405D+00 -0.118384 -0.272590 Vib (Bot) 6 0.673195D+00 -0.171859 -0.395721 Vib (V=0) 0.153296D+02 1.185530 2.729783 Vib (V=0) 1 0.184293D+01 0.265509 0.611357 Vib (V=0) 2 0.161895D+01 0.209234 0.481780 Vib (V=0) 3 0.161613D+01 0.208477 0.480037 Vib (V=0) 4 0.141159D+01 0.149710 0.344720 Vib (V=0) 5 0.141090D+01 0.149496 0.344227 Vib (V=0) 6 0.133856D+01 0.126639 0.291598 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767394D+05 4.885018 11.248170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022865 0.000026029 0.000020255 2 1 -0.000001991 -0.000001962 -0.000008203 3 1 -0.000001990 0.000003675 -0.000005244 4 1 0.000000987 0.000008676 -0.000022822 5 6 -0.000025185 0.000011658 0.000005456 6 1 0.000004534 0.000001178 -0.000007841 7 1 0.000002834 0.000000995 -0.000000495 8 1 0.000000875 -0.000000538 0.000005547 9 6 0.000025047 -0.000010564 0.000012393 10 1 -0.000002716 0.000003345 -0.000001912 11 1 0.000001729 0.000000123 -0.000008114 12 1 0.000009077 0.000001028 -0.000006144 13 16 -0.000036066 -0.000043644 0.000017123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043644 RMS 0.000014193 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 --- 0.00103 0.00165 0.00166 0.00642 0.00643 Eigenvalues --- 0.00993 0.04580 0.04908 0.04968 0.04971 Eigenvalues --- 0.06155 0.06156 0.10055 0.10103 0.10194 Eigenvalues --- 0.10196 0.10486 0.10487 0.14576 0.14580 Eigenvalues --- 0.17285 0.26009 0.29066 0.29096 0.53291 Eigenvalues --- 0.55084 0.55099 0.74677 0.76426 0.76432 Eigenvalues --- 0.86372 0.88775 0.88780 Angle between quadratic step and forces= 81.07 degrees. Linear search not attempted -- first point. TrRot= -0.000050 -0.000067 -0.000014 -0.000006 0.000009 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.86885 0.00002 0.00000 -0.00007 -0.00015 -0.86901 Y1 -2.98315 0.00003 0.00000 0.00000 -0.00005 -2.98320 Z1 0.50150 0.00002 0.00000 0.00010 0.00009 0.50159 X2 -2.76332 0.00000 0.00000 0.00048 0.00039 -2.76293 Y2 -3.46559 0.00000 0.00000 -0.00084 -0.00087 -3.46646 Z2 -0.15677 -0.00001 0.00000 -0.00094 -0.00093 -0.15770 X3 0.47008 0.00000 0.00000 0.00073 0.00062 0.47071 Y3 -4.40756 0.00000 0.00000 0.00027 0.00020 -4.40736 Z3 -0.15685 -0.00001 0.00000 0.00114 0.00112 -0.15573 X4 -0.81854 0.00000 0.00000 -0.00128 -0.00134 -0.81989 Y4 -2.81059 0.00001 0.00000 0.00061 0.00056 -2.81003 Z4 2.55613 -0.00002 0.00000 0.00001 0.00000 2.55613 X5 3.01806 -0.00003 0.00000 -0.00038 -0.00041 3.01765 Y5 0.73920 0.00001 0.00000 -0.00005 -0.00016 0.73904 Z5 0.50170 0.00001 0.00000 0.00001 -0.00003 0.50167 X6 4.38260 0.00000 0.00000 0.00035 0.00029 4.38289 Y6 -0.66161 0.00000 0.00000 0.00130 0.00118 -0.66043 Z6 -0.15470 -0.00001 0.00000 -0.00141 -0.00146 -0.15616 X7 3.58323 0.00000 0.00000 -0.00141 -0.00143 3.58180 Y7 2.60998 0.00000 0.00000 0.00080 0.00069 2.61067 Z7 -0.15850 0.00000 0.00000 0.00154 0.00150 -0.15700 X8 2.84269 0.00000 0.00000 -0.00005 -0.00007 2.84262 Y8 0.69871 0.00000 0.00000 -0.00188 -0.00198 0.69672 Z8 2.55624 0.00001 0.00000 0.00002 -0.00002 2.55623 X9 -2.14942 0.00003 0.00000 0.00049 0.00048 -2.14894 Y9 2.24379 -0.00001 0.00000 0.00013 0.00009 2.24388 Z9 0.50159 0.00001 0.00000 -0.00004 -0.00004 0.50155 X10 -1.62011 0.00000 0.00000 0.00033 0.00033 -1.61977 Y10 4.12587 0.00000 0.00000 -0.00010 -0.00015 4.12572 Z10 -0.15620 0.00000 0.00000 -0.00087 -0.00087 -0.15707 X11 -4.05227 0.00000 0.00000 0.00020 0.00017 -4.05210 Y11 1.79632 0.00000 0.00000 0.00014 0.00012 1.79644 Z11 -0.15722 -0.00001 0.00000 0.00080 0.00082 -0.15640 X12 -2.02549 0.00001 0.00000 0.00141 0.00141 -2.02408 Y12 2.11339 0.00000 0.00000 0.00081 0.00076 2.11415 Z12 2.55618 -0.00001 0.00000 -0.00008 -0.00007 2.55611 X13 0.00015 -0.00004 0.00000 -0.00022 -0.00028 -0.00013 Y13 0.00013 -0.00004 0.00000 -0.00033 -0.00039 -0.00026 Z13 -0.98482 0.00002 0.00000 -0.00009 -0.00011 -0.98492 Item Value Threshold Converged? 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Leonard Job cpu time: 0 days 0 hours 12 minutes 12.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:49:02 2014.