Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73394/Gau-26365.inp -scrdir=/home/scan-user-1/run/73394/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26366. 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 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926647.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Sulphonium Frequency -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.02306 -0.32638 -0.00033 C 0.76282 -1.97074 0.00002 H 0.41281 -2.49693 0.89006 H 0.41601 -2.49576 -0.89196 H 1.85002 -1.87569 0.00204 C 0.76163 0.49436 1.42546 H 0.41163 1.52824 1.43708 H 0.41375 -0.01682 2.325 H 1.84897 0.44845 1.34307 C 0.76679 0.49624 -1.42218 H 0.42246 -0.014 -2.32363 H 0.41655 1.53003 -1.43393 H 1.85381 0.45052 -1.33573 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 16 0 -0.023058 -0.326380 -0.000326 2 6 0 0.762817 -1.970741 0.000019 3 1 0 0.412810 -2.496925 0.890057 4 1 0 0.416012 -2.495764 -0.891957 5 1 0 1.850022 -1.875685 0.002036 6 6 0 0.761628 0.494362 1.425457 7 1 0 0.411626 1.528241 1.437082 8 1 0 0.413749 -0.016824 2.324997 9 1 0 1.848965 0.448445 1.343068 10 6 0 0.766785 0.496237 -1.422181 11 1 0 0.422457 -0.013997 -2.323626 12 1 0 0.416545 1.530034 -1.433927 13 1 0 1.853813 0.450522 -1.335726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822505 0.000000 3 H 2.386216 1.091578 0.000000 4 H 2.386214 1.091579 1.782017 0.000000 5 H 2.430798 1.091354 1.800027 1.800029 0.000000 6 C 1.822692 2.847562 3.058778 3.798778 2.971170 7 H 2.386359 3.798863 4.062167 4.649415 3.964222 8 H 2.386158 3.056986 2.865302 4.061273 3.303694 9 H 2.430953 2.972534 3.308015 3.964474 2.683272 10 C 1.822696 2.847569 3.798784 3.058799 2.971163 11 H 2.386166 3.056799 4.061131 2.865115 3.303412 12 H 2.386365 3.798885 4.649442 4.062115 3.964312 13 H 2.430949 2.972709 3.964599 3.308293 2.683442 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091560 1.782028 0.000000 9 H 1.091420 1.800206 1.800140 0.000000 10 C 2.847643 3.060483 3.798580 2.969848 0.000000 11 H 3.798564 4.064670 4.648632 3.961492 1.091560 12 H 3.060682 2.871014 4.064762 3.306564 1.091578 13 H 2.969667 3.306032 3.961450 2.678799 1.091418 11 12 13 11 H 0.000000 12 H 1.782030 0.000000 13 H 1.800140 1.800202 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9075216 5.9072092 3.6668698 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9444764434 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. Symmetry not used in FoFCou. 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 6159 IAlg= 4 N= 109 NDim= 109 NE2= 15466207 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683278906 A.U. after 11 cycles Convg = 0.4549D-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 2.76D+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 6.31D-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 6.90D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.34D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.65D-14 3.40D-08. Inverted reduced A of dimension 207 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. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17630 -0.17622 -0.13428 -0.09931 -0.05815 Alpha virt. eigenvalues -- -0.05805 -0.05752 -0.02783 -0.02766 -0.00513 Alpha virt. eigenvalues -- -0.00469 0.01358 0.16086 0.17613 0.17617 Alpha virt. eigenvalues -- 0.23364 0.23371 0.25279 0.37269 0.39640 Alpha virt. eigenvalues -- 0.39645 0.45547 0.48784 0.48813 0.56392 Alpha virt. eigenvalues -- 0.58604 0.59283 0.59329 0.65038 0.65042 Alpha virt. eigenvalues -- 0.65521 0.66933 0.71065 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09258 Alpha virt. eigenvalues -- 1.10798 1.10811 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39910 1.74937 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91321 Alpha virt. eigenvalues -- 2.15002 2.15004 2.15223 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42214 2.42235 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62138 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99015 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20247 3.21844 3.22615 3.22622 3.70239 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971262 0.250623 -0.030575 -0.030574 -0.032253 0.250625 2 C 0.250623 5.162959 0.381891 0.381890 0.376175 -0.030118 3 H -0.030575 0.381891 0.462059 -0.014797 -0.018449 -0.000578 4 H -0.030574 0.381890 -0.014797 0.462059 -0.018449 0.002099 5 H -0.032253 0.376175 -0.018449 -0.018449 0.492292 -0.004099 6 C 0.250625 -0.030118 -0.000578 0.002099 -0.004099 5.162904 7 H -0.030586 0.002099 0.000001 -0.000052 0.000005 0.381906 8 H -0.030579 -0.000584 0.001500 0.000001 -0.000283 0.381873 9 H -0.032232 -0.004091 -0.000282 0.000005 0.004020 0.376162 10 C 0.250625 -0.030118 0.002099 -0.000579 -0.004099 -0.030113 11 H -0.030577 -0.000585 0.000001 0.001501 -0.000283 0.002099 12 H -0.030587 0.002099 -0.000052 0.000001 0.000005 -0.000556 13 H -0.032232 -0.004089 0.000004 -0.000282 0.004019 -0.004125 7 8 9 10 11 12 1 S -0.030586 -0.030579 -0.032232 0.250625 -0.030577 -0.030587 2 C 0.002099 -0.000584 -0.004091 -0.030118 -0.000585 0.002099 3 H 0.000001 0.001500 -0.000282 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000579 0.001501 0.000001 5 H 0.000005 -0.000283 0.004020 -0.004099 -0.000283 0.000005 6 C 0.381906 0.381873 0.376162 -0.030113 0.002099 -0.000556 7 H 0.462003 -0.014803 -0.018446 -0.000557 0.000000 0.001479 8 H -0.014803 0.462134 -0.018437 0.002099 -0.000053 0.000000 9 H -0.018446 -0.018437 0.492260 -0.004125 0.000006 -0.000283 10 C -0.000557 0.002099 -0.004125 5.162905 0.381872 0.381907 11 H 0.000000 -0.000053 0.000006 0.381872 0.462138 -0.014803 12 H 0.001479 0.000000 -0.000283 0.381907 -0.014803 0.461997 13 H -0.000283 0.000006 0.004054 0.376162 -0.018436 -0.018448 13 1 S -0.032232 2 C -0.004089 3 H 0.000004 4 H -0.000282 5 H 0.004019 6 C -0.004125 7 H -0.000283 8 H 0.000006 9 H 0.004054 10 C 0.376162 11 H -0.018436 12 H -0.018448 13 H 0.492261 Mulliken atomic charges: 1 1 S 0.557060 2 C -0.488153 3 H 0.217178 4 H 0.217178 5 H 0.201399 6 C -0.488080 7 H 0.217236 8 H 0.217124 9 H 0.201388 10 C -0.488080 11 H 0.217119 12 H 0.217241 13 H 0.201389 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557060 2 C 0.147603 6 C 0.147669 10 C 0.147669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 S 0.387918 2 C -0.005778 3 H 0.082601 4 H 0.082600 5 H 0.044469 6 C -0.005542 7 H 0.082658 8 H 0.082541 9 H 0.044437 10 C -0.005540 11 H 0.082539 12 H 0.082659 13 H 0.044437 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.387918 2 C 0.203892 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.204094 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.204095 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 466.4514 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3580 Y= -1.5694 Z= 0.0047 Tot= 3.7067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4835 YY= -22.3775 ZZ= -22.8903 XY= -1.0934 XZ= -0.0111 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8997 YY= 2.2063 ZZ= 1.6934 XY= -1.0934 XZ= -0.0111 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0207 YYY= 19.2449 ZZZ= -0.0407 XYY= -11.8435 XXY= 9.3159 XXZ= -0.0180 XZZ= -12.1835 YZZ= 10.4831 YYZ= -0.0215 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.3775 YYYY= -204.8543 ZZZZ= -194.2039 XXXY= 12.7331 XXXZ= 0.1220 YYYX= 7.7057 YYYZ= 0.0143 ZZZX= 0.0587 ZZZY= 0.0340 XXYY= -60.0232 XXZZ= -56.9974 YYZZ= -69.1069 XXYZ= -0.0092 YYXZ= 0.0123 ZZXY= 8.0393 N-N= 1.859444764434D+02 E-N=-1.583513015373D+03 KE= 5.151296068595D+02 Exact polarizability: 39.244 0.008 52.239 -0.024 0.000 52.239 Approx polarizability: 57.982 0.011 72.298 -0.026 0.000 72.299 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 --- -13.6375 -11.0447 -0.0033 -0.0029 0.0014 22.4854 Low frequencies --- 158.4046 194.3202 198.3244 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 -- 158.3133 194.3177 198.3044 Red. masses -- 1.0179 1.0392 1.0395 Frc consts -- 0.0150 0.0231 0.0241 IR Inten -- 0.0001 0.0574 0.0563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 3 1 0.25 0.11 0.14 0.04 -0.01 -0.01 0.37 0.19 0.27 4 1 -0.25 -0.11 0.14 0.06 0.00 -0.01 -0.36 -0.19 0.27 5 1 0.00 0.00 -0.34 0.03 0.03 0.01 0.00 0.00 -0.45 6 6 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.03 0.00 0.01 7 1 0.27 0.08 -0.18 0.28 0.12 -0.26 -0.21 -0.07 0.13 8 1 -0.27 0.20 0.02 -0.34 0.28 0.03 0.11 -0.15 -0.02 9 1 0.00 -0.31 0.18 -0.02 -0.32 0.21 -0.03 0.19 -0.07 10 6 0.00 0.01 0.01 -0.02 0.01 0.00 0.03 0.00 0.01 11 1 0.27 -0.20 0.03 -0.34 0.27 -0.03 -0.13 0.17 -0.02 12 1 -0.27 -0.08 -0.18 0.27 0.11 0.25 0.22 0.07 0.14 13 1 0.00 0.30 0.17 -0.02 -0.31 -0.21 0.03 -0.20 -0.08 4 5 6 A A A Frequencies -- 255.0775 255.5368 287.5123 Red. masses -- 2.5354 2.5269 2.8050 Frc consts -- 0.0972 0.0972 0.1366 IR Inten -- 0.0827 0.0891 0.0196 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.09 -0.01 0.00 -0.01 -0.09 0.17 -0.01 0.00 2 6 0.05 0.12 0.02 0.00 -0.01 0.24 -0.11 -0.14 0.00 3 1 0.08 0.11 0.02 -0.13 0.22 0.32 -0.26 -0.05 0.00 4 1 0.10 0.08 0.03 0.12 -0.23 0.32 -0.26 -0.05 0.00 5 1 0.05 0.18 0.03 0.00 -0.01 0.38 -0.09 -0.42 0.00 6 6 -0.03 -0.15 0.16 0.06 -0.15 -0.05 -0.10 0.08 0.10 7 1 0.04 -0.13 0.37 0.16 -0.11 0.07 -0.27 0.02 0.02 8 1 -0.18 -0.34 0.01 0.04 -0.21 -0.09 -0.22 0.04 0.03 9 1 -0.03 -0.23 0.28 0.05 -0.25 -0.08 -0.08 0.24 0.32 10 6 -0.04 -0.13 -0.17 -0.05 0.17 -0.02 -0.10 0.08 -0.10 11 1 -0.18 -0.30 -0.02 -0.01 0.26 -0.09 -0.22 0.04 -0.03 12 1 0.02 -0.11 -0.35 -0.17 0.13 0.13 -0.27 0.02 -0.02 13 1 -0.04 -0.19 -0.29 -0.04 0.28 -0.04 -0.08 0.24 -0.32 7 8 9 A A A Frequencies -- 623.8447 704.4281 704.6229 Red. masses -- 4.9161 6.0798 6.0922 Frc consts -- 1.1273 1.7775 1.7821 IR Inten -- 2.3510 1.1593 1.1472 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.00 0.00 0.00 0.25 -0.02 0.00 0.02 0.25 2 6 -0.11 0.29 0.00 0.18 -0.40 0.00 0.01 -0.03 0.04 3 1 -0.16 0.28 -0.02 0.15 -0.29 0.04 0.09 -0.22 -0.04 4 1 -0.16 0.28 0.02 0.16 -0.32 -0.04 -0.07 0.18 -0.05 5 1 -0.09 0.09 0.00 0.17 -0.26 0.00 0.01 -0.02 -0.06 6 6 -0.11 -0.14 -0.25 -0.08 -0.06 -0.17 -0.16 -0.19 -0.30 7 1 -0.16 -0.16 -0.23 0.00 -0.03 0.07 -0.18 -0.19 -0.30 8 1 -0.16 -0.12 -0.26 -0.14 -0.18 -0.26 -0.10 -0.05 -0.19 9 1 -0.09 -0.05 -0.08 -0.07 -0.10 -0.07 -0.15 -0.09 -0.21 10 6 -0.11 -0.14 0.25 -0.10 -0.08 0.21 0.15 0.18 -0.27 11 1 -0.16 -0.12 0.26 -0.15 -0.18 0.28 0.08 0.02 -0.15 12 1 -0.16 -0.16 0.23 -0.02 -0.06 -0.03 0.18 0.19 -0.31 13 1 -0.09 -0.05 0.08 -0.09 -0.12 0.10 0.14 0.08 -0.20 10 11 12 A A A Frequencies -- 917.1654 956.7224 957.2151 Red. masses -- 1.1572 1.1708 1.1709 Frc consts -- 0.5735 0.6314 0.6321 IR Inten -- 0.0000 1.0696 1.0709 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.07 0.08 0.03 0.00 0.00 0.00 -0.03 3 1 0.12 -0.35 -0.10 -0.29 0.18 -0.06 -0.06 0.17 0.05 4 1 -0.12 0.35 -0.10 -0.28 0.17 0.06 0.08 -0.18 0.04 5 1 0.00 0.00 -0.17 0.14 -0.57 0.00 0.00 0.02 0.10 6 6 0.00 0.06 -0.03 -0.04 0.03 0.00 0.07 0.00 -0.03 7 1 0.12 0.09 0.35 0.19 0.11 0.21 -0.22 -0.10 -0.03 8 1 -0.12 -0.26 -0.26 0.07 -0.09 -0.03 -0.28 -0.09 -0.22 9 1 0.00 -0.15 0.09 -0.07 -0.21 -0.19 0.12 0.21 0.46 10 6 0.00 -0.06 -0.03 -0.04 0.03 0.00 -0.07 0.00 -0.03 11 1 0.13 0.26 -0.26 0.09 -0.08 0.01 0.28 0.10 -0.22 12 1 -0.12 -0.09 0.35 0.20 0.11 -0.21 0.21 0.09 -0.02 13 1 0.00 0.15 0.09 -0.07 -0.22 0.22 -0.12 -0.20 0.45 13 14 15 A A A Frequencies -- 1070.7474 1071.0315 1076.3420 Red. masses -- 1.3311 1.3313 1.3686 Frc consts -- 0.8992 0.8998 0.9342 IR Inten -- 11.2695 11.2888 11.8700 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.04 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 2 6 0.04 0.01 0.01 0.00 0.00 -0.12 0.08 0.03 0.00 3 1 -0.08 0.04 -0.03 -0.14 0.47 0.10 -0.22 0.13 -0.06 4 1 -0.09 0.08 0.02 0.13 -0.46 0.11 -0.22 0.13 0.06 5 1 0.06 -0.20 -0.01 0.00 -0.01 0.24 0.12 -0.43 0.00 6 6 -0.03 -0.09 0.06 -0.04 0.05 -0.02 0.08 -0.02 -0.02 7 1 -0.06 -0.09 -0.38 0.15 0.11 0.26 -0.22 -0.12 -0.11 8 1 0.18 0.29 0.35 0.03 -0.14 -0.10 -0.20 0.00 -0.12 9 1 -0.04 0.12 -0.22 -0.06 -0.20 -0.12 0.12 0.22 0.35 10 6 -0.03 -0.08 -0.06 0.04 -0.06 -0.02 0.08 -0.02 0.02 11 1 0.19 0.28 -0.34 -0.01 0.16 -0.13 -0.20 0.00 0.12 12 1 -0.05 -0.08 0.36 -0.16 -0.12 0.29 -0.22 -0.12 0.11 13 1 -0.05 0.10 0.23 0.06 0.21 -0.10 0.12 0.22 -0.35 16 17 18 A A A Frequencies -- 1369.8297 1370.8203 1407.9910 Red. masses -- 1.1466 1.1463 1.1499 Frc consts -- 1.2677 1.2692 1.3431 IR Inten -- 0.4959 0.5019 1.6759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.04 -0.08 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 3 1 -0.24 0.38 0.16 -0.01 -0.01 0.00 0.17 -0.27 -0.11 4 1 -0.24 0.38 -0.16 0.01 0.00 0.00 0.17 -0.27 0.11 5 1 -0.02 0.45 0.00 0.00 0.00 -0.02 0.01 -0.31 0.00 6 6 -0.02 -0.02 -0.03 0.03 0.03 0.06 -0.03 -0.03 -0.05 7 1 0.13 0.03 0.20 -0.20 -0.05 -0.36 0.17 0.04 0.29 8 1 0.11 0.16 0.12 -0.22 -0.28 -0.22 0.17 0.23 0.18 9 1 0.01 0.13 0.18 -0.02 -0.18 -0.34 0.01 0.15 0.27 10 6 -0.02 -0.02 0.03 -0.03 -0.03 0.06 -0.03 -0.03 0.05 11 1 0.11 0.17 -0.13 0.22 0.28 -0.22 0.17 0.23 -0.18 12 1 0.13 0.03 -0.20 0.20 0.05 -0.35 0.17 0.04 -0.29 13 1 0.01 0.13 -0.19 0.02 0.18 -0.34 0.01 0.15 -0.27 19 20 21 A A A Frequencies -- 1451.2997 1463.6845 1463.7583 Red. masses -- 1.0516 1.0483 1.0481 Frc consts -- 1.3050 1.3232 1.3231 IR Inten -- 0.0169 10.0900 9.9300 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 -0.01 3 1 0.27 -0.06 0.04 0.32 0.27 0.31 0.07 0.00 0.02 4 1 -0.27 0.06 0.04 0.33 0.27 -0.31 -0.04 0.03 -0.01 5 1 0.00 0.00 0.42 0.00 -0.31 0.00 0.00 -0.02 0.08 6 6 0.00 -0.03 0.02 0.03 0.00 -0.01 -0.04 0.01 0.01 7 1 0.26 0.06 0.05 -0.22 -0.08 0.21 0.26 0.10 -0.33 8 1 -0.27 0.01 -0.07 -0.14 0.22 0.06 0.29 -0.34 -0.06 9 1 0.00 0.36 -0.21 0.00 -0.13 -0.12 0.00 0.11 0.24 10 6 0.00 0.03 0.02 0.02 0.00 0.01 0.04 -0.01 0.01 11 1 0.27 -0.01 -0.07 -0.12 0.19 -0.05 -0.31 0.36 -0.07 12 1 -0.26 -0.06 0.04 -0.19 -0.07 -0.17 -0.28 -0.11 -0.35 13 1 0.00 -0.36 -0.21 0.00 -0.12 0.10 0.00 -0.12 0.25 22 23 24 A A A Frequencies -- 1472.4070 1472.5038 1484.3532 Red. masses -- 1.0449 1.0449 1.0434 Frc consts -- 1.3347 1.3349 1.3545 IR Inten -- 24.9010 25.1119 42.1963 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 0.00 3 1 -0.03 0.02 0.01 0.38 -0.10 0.06 -0.23 -0.20 -0.22 4 1 0.11 -0.02 -0.03 -0.36 0.10 0.05 -0.23 -0.20 0.22 5 1 0.00 -0.03 -0.11 0.00 -0.01 0.57 0.00 0.24 0.00 6 6 0.00 -0.04 0.02 0.01 0.01 -0.01 0.03 0.00 -0.01 7 1 0.33 0.08 0.09 -0.18 -0.05 0.01 -0.24 -0.09 0.27 8 1 -0.38 0.02 -0.11 0.08 0.04 0.04 -0.21 0.28 0.07 9 1 0.00 0.47 -0.29 0.01 -0.19 0.06 0.00 -0.14 -0.19 10 6 0.01 -0.03 -0.02 -0.01 -0.03 -0.01 0.03 0.00 0.01 11 1 -0.33 0.03 0.09 -0.21 -0.03 0.08 -0.21 0.28 -0.07 12 1 0.25 0.06 -0.08 0.29 0.08 -0.02 -0.24 -0.09 -0.27 13 1 0.00 0.36 0.25 0.00 0.35 0.16 0.00 -0.14 0.19 25 26 27 A A A Frequencies -- 3074.2617 3075.4415 3075.6876 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7277 5.7317 5.7325 IR Inten -- 0.5227 2.9774 3.0974 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 3 1 -0.13 -0.19 0.34 -0.13 -0.18 0.31 -0.01 -0.01 0.01 4 1 -0.13 -0.19 -0.34 -0.12 -0.18 -0.31 -0.01 -0.01 -0.02 5 1 0.45 0.05 0.00 0.41 0.05 0.00 0.02 0.00 0.00 6 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 7 1 -0.09 0.26 0.00 0.10 -0.30 0.00 -0.12 0.36 0.00 8 1 -0.09 -0.13 0.22 0.11 0.16 -0.26 -0.12 -0.18 0.30 9 1 0.30 -0.01 -0.03 -0.34 0.02 0.03 0.40 -0.02 -0.04 10 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 11 1 -0.08 -0.12 -0.21 0.09 0.13 0.22 0.13 0.20 0.34 12 1 -0.09 0.25 0.00 0.08 -0.24 0.00 0.14 -0.40 0.00 13 1 0.29 -0.01 0.03 -0.28 0.02 -0.03 -0.45 0.02 -0.05 28 29 30 A A A Frequencies -- 3184.0237 3185.0848 3185.0991 Red. masses -- 1.1061 1.1084 1.1083 Frc consts -- 6.6071 6.6248 6.6245 IR Inten -- 0.0012 8.1684 8.5325 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.01 3 1 -0.13 -0.20 0.33 -0.19 -0.27 0.46 0.02 0.02 -0.04 4 1 0.13 0.20 0.33 0.19 0.28 0.47 -0.01 -0.02 -0.03 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.00 0.00 6 6 0.00 -0.05 0.03 0.00 0.04 -0.02 0.00 0.06 -0.03 7 1 -0.14 0.39 0.01 0.11 -0.31 0.00 0.16 -0.46 -0.01 8 1 0.13 0.19 -0.33 -0.11 -0.15 0.26 -0.15 -0.21 0.37 9 1 -0.01 -0.01 0.01 0.03 0.00 -0.01 0.03 0.01 -0.01 10 6 0.00 0.05 0.03 0.00 -0.03 -0.02 0.00 0.06 0.03 11 1 -0.13 -0.18 -0.33 0.08 0.11 0.20 -0.16 -0.23 -0.41 12 1 0.14 -0.39 0.01 -0.08 0.23 0.00 0.18 -0.51 0.01 13 1 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 31 32 33 A A A Frequencies -- 3187.3237 3188.3319 3188.6480 Red. masses -- 1.1105 1.1105 1.1103 Frc consts -- 6.6469 6.6510 6.6515 IR Inten -- 3.1282 1.6895 2.0796 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.03 0.00 0.06 0.03 0.00 0.00 0.00 0.00 3 1 -0.10 -0.15 0.27 -0.09 -0.14 0.24 0.01 0.02 -0.03 4 1 -0.09 -0.15 -0.26 -0.09 -0.14 -0.24 0.00 0.00 0.01 5 1 -0.57 -0.05 0.00 -0.54 -0.06 0.00 0.04 0.00 0.00 6 6 0.04 -0.01 -0.02 -0.05 0.01 0.02 -0.06 0.01 0.02 7 1 -0.05 0.18 0.00 0.07 -0.22 0.00 0.08 -0.25 0.00 8 1 -0.08 -0.12 0.20 0.08 0.13 -0.21 0.09 0.14 -0.24 9 1 -0.39 0.02 0.03 0.45 -0.02 -0.04 0.51 -0.03 -0.05 10 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.07 -0.01 0.03 11 1 -0.07 -0.11 -0.19 0.06 0.10 0.16 -0.10 -0.17 -0.28 12 1 -0.05 0.17 0.00 0.05 -0.17 0.00 -0.09 0.29 0.00 13 1 -0.37 0.02 -0.03 0.35 -0.02 0.03 -0.60 0.03 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.49887 305.51503 492.17489 X -0.00183 0.00052 1.00000 Y -0.03791 0.99928 -0.00059 Z 0.99928 0.03791 0.00181 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28352 0.28350 0.17598 Rotational constants (GHZ): 5.90752 5.90721 3.66687 Zero-point vibrational energy 303443.1 (Joules/Mol) 72.52465 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.78 279.58 285.32 367.00 367.66 (Kelvin) 413.67 897.57 1013.51 1013.79 1319.59 1376.51 1377.22 1540.56 1540.97 1548.61 1970.88 1972.30 2025.78 2088.09 2105.91 2106.02 2118.46 2118.60 2135.65 4423.17 4424.87 4425.22 4581.09 4582.62 4582.64 4585.84 4587.29 4587.75 Zero-point correction= 0.115575 (Hartree/Particle) Thermal correction to Energy= 0.122212 Thermal correction to Enthalpy= 0.123156 Thermal correction to Gibbs Free Energy= 0.086206 Sum of electronic and zero-point Energies= -517.567704 Sum of electronic and thermal Energies= -517.561067 Sum of electronic and thermal Enthalpies= -517.560123 Sum of electronic and thermal Free Energies= -517.597073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.689 22.456 77.767 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.912 16.495 13.494 Vibration 1 0.621 1.893 2.570 Vibration 2 0.635 1.848 2.186 Vibration 3 0.637 1.842 2.149 Vibration 4 0.665 1.754 1.695 Vibration 5 0.666 1.753 1.692 Vibration 6 0.685 1.697 1.489 Q Log10(Q) Ln(Q) Total Bot 0.222825D-39 -39.652035 -91.302185 Total V=0 0.322730D+14 13.508839 31.105251 Vib (Bot) 0.109266D-51 -51.961513 -119.645806 Vib (Bot) 1 0.127766D+01 0.106414 0.245027 Vib (Bot) 2 0.102833D+01 0.012133 0.027937 Vib (Bot) 3 0.100615D+01 0.002663 0.006132 Vib (Bot) 4 0.763291D+00 -0.117310 -0.270116 Vib (Bot) 5 0.761750D+00 -0.118188 -0.272137 Vib (Bot) 6 0.666030D+00 -0.176506 -0.406420 Vib (V=0) 0.158256D+02 1.199361 2.761631 Vib (V=0) 1 0.187201D+01 0.272308 0.627011 Vib (V=0) 2 0.164344D+01 0.215755 0.496794 Vib (V=0) 3 0.162354D+01 0.210463 0.484608 Vib (V=0) 4 0.141248D+01 0.149981 0.345344 Vib (V=0) 5 0.141119D+01 0.149585 0.344431 Vib (V=0) 6 0.133282D+01 0.124773 0.287300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767233D+05 4.884927 11.247961 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028475 0.000004789 0.000000470 2 6 -0.000001699 -0.000002376 -0.000000959 3 1 -0.000012315 0.000004777 0.000010851 4 1 -0.000012304 0.000005125 -0.000010697 5 1 0.000007135 -0.000010100 -0.000000108 6 6 0.000008445 0.000001924 0.000005733 7 1 0.000000610 0.000007925 -0.000007874 8 1 -0.000001544 -0.000010221 0.000003587 9 1 0.000016349 -0.000001286 0.000004140 10 6 0.000008902 0.000002034 -0.000006059 11 1 -0.000001462 -0.000009917 -0.000003309 12 1 0.000000212 0.000008178 0.000008228 13 1 0.000016146 -0.000000851 -0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028475 RMS 0.000008568 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 --- 0.00098 0.00156 0.00165 0.00640 0.00641 Eigenvalues --- 0.01010 0.04576 0.04906 0.04955 0.04957 Eigenvalues --- 0.06149 0.06156 0.10052 0.10099 0.10191 Eigenvalues --- 0.10200 0.10480 0.10480 0.14560 0.14576 Eigenvalues --- 0.17289 0.26055 0.29109 0.29127 0.53311 Eigenvalues --- 0.55155 0.55160 0.74701 0.76467 0.76469 Eigenvalues --- 0.86415 0.88811 0.88815 Angle between quadratic step and forces= 75.01 degrees. Linear search not attempted -- first point. TrRot= 0.000032 0.000016 0.000001 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04357 -0.00003 0.00000 0.00009 0.00012 -0.04346 Y1 -0.61677 0.00000 0.00000 0.00003 0.00004 -0.61673 Z1 -0.00062 0.00000 0.00000 0.00000 0.00001 -0.00061 X2 1.44152 0.00000 0.00000 -0.00006 -0.00005 1.44146 Y2 -3.72416 0.00000 0.00000 -0.00008 -0.00008 -3.72424 Z2 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 X3 0.78010 -0.00001 0.00000 -0.00023 -0.00023 0.77987 Y3 -4.71850 0.00000 0.00000 0.00011 0.00013 -4.71838 Z3 1.68196 0.00001 0.00000 0.00007 0.00007 1.68203 X4 0.78615 -0.00001 0.00000 -0.00033 -0.00033 0.78582 Y4 -4.71631 0.00001 0.00000 0.00009 0.00010 -4.71621 Z4 -1.68555 -0.00001 0.00000 -0.00004 -0.00003 -1.68559 X5 3.49603 0.00001 0.00000 0.00000 0.00001 3.49604 Y5 -3.54453 -0.00001 0.00000 -0.00044 -0.00045 -3.54498 Z5 0.00385 0.00000 0.00000 -0.00007 -0.00007 0.00378 X6 1.43927 0.00001 0.00000 0.00007 0.00010 1.43937 Y6 0.93421 0.00000 0.00000 0.00004 0.00005 0.93425 Z6 2.69372 0.00001 0.00000 0.00009 0.00009 2.69381 X7 0.77786 0.00000 0.00000 -0.00030 -0.00025 0.77761 Y7 2.88796 0.00001 0.00000 -0.00006 -0.00005 2.88791 Z7 2.71569 -0.00001 0.00000 0.00014 0.00014 2.71583 X8 0.78187 0.00000 0.00000 0.00022 0.00025 0.78212 Y8 -0.03179 -0.00001 0.00000 -0.00029 -0.00028 -0.03207 Z8 4.39361 0.00000 0.00000 -0.00001 -0.00001 4.39360 X9 3.49404 0.00002 0.00000 0.00012 0.00016 3.49419 Y9 0.84744 0.00000 0.00000 0.00039 0.00039 0.84782 Z9 2.53803 0.00000 0.00000 0.00009 0.00009 2.53812 X10 1.44901 0.00001 0.00000 0.00006 0.00010 1.44911 Y10 0.93775 0.00000 0.00000 0.00005 0.00006 0.93781 Z10 -2.68753 -0.00001 0.00000 -0.00008 -0.00008 -2.68761 X11 0.79833 0.00000 0.00000 0.00034 0.00037 0.79870 Y11 -0.02645 -0.00001 0.00000 -0.00038 -0.00037 -0.02682 Z11 -4.39102 0.00000 0.00000 0.00003 0.00003 -4.39098 X12 0.78716 0.00000 0.00000 -0.00044 -0.00039 0.78676 Y12 2.89135 0.00001 0.00000 -0.00010 -0.00009 2.89126 Z12 -2.70973 0.00001 0.00000 -0.00022 -0.00022 -2.70995 X13 3.50320 0.00002 0.00000 0.00011 0.00015 3.50335 Y13 0.85136 0.00000 0.00000 0.00056 0.00055 0.85191 Z13 -2.52416 0.00000 0.00000 0.00000 0.00000 -2.52415 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.029453D-08 Optimization completed. -- Stationary point found. 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 4 minutes 42.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 17:36:18 2013.