Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.32266 0.56455 -0.04107 H -3.71219 1.58415 -0.02552 H -3.71214 0.04024 -0.91569 H -3.57378 0.03405 0.87906 C -0.98115 -1.05582 -0.08059 C -0.98146 1.41163 1.34126 H 0.11038 -1.06118 -0.09045 H -1.36782 -1.49226 0.84198 H -1.35488 -1.59128 -0.95532 H -1.36855 0.83249 2.18142 H 0.11007 1.42258 1.34132 H -1.35498 2.43703 1.36564 S -1.51461 0.67964 -0.24051 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 -3.322664 0.564554 -0.041068 2 1 0 -3.712194 1.584151 -0.025523 3 1 0 -3.712139 0.040238 -0.915686 4 1 0 -3.573779 0.034047 0.879060 5 6 0 -0.981149 -1.055816 -0.080588 6 6 0 -0.981458 1.411628 1.341255 7 1 0 0.110381 -1.061182 -0.090449 8 1 0 -1.367815 -1.492256 0.841979 9 1 0 -1.354880 -1.591279 -0.955323 10 1 0 -1.368549 0.832489 2.181425 11 1 0 0.110069 1.422575 1.341323 12 1 0 -1.354981 2.437027 1.365644 13 16 0 -1.514608 0.679635 -0.240510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091584 1.782150 0.000000 4 H 1.091390 1.800070 1.800082 0.000000 5 C 2.847780 3.798824 3.058926 2.971608 0.000000 6 C 2.847735 3.058556 3.798830 2.971781 2.847792 7 H 3.798849 4.649095 4.062733 3.963901 1.091588 8 H 2.971813 3.963957 3.306627 2.682770 1.091385 9 H 3.058701 4.062612 2.867070 3.306079 1.091585 10 H 2.971503 3.305796 3.963858 2.682667 2.971948 11 H 3.798797 4.062520 4.649110 3.963891 3.058596 12 H 3.058884 2.866914 4.062666 3.306681 3.798854 13 S 1.822659 2.386159 2.386176 2.431133 1.822620 6 7 8 9 10 6 C 0.000000 7 H 3.058869 0.000000 8 H 2.971715 1.800086 0.000000 9 H 3.798837 1.782133 1.800074 0.000000 10 H 1.091388 3.306756 2.683012 3.964092 0.000000 11 H 1.091582 2.866883 3.306014 4.062508 1.800079 12 H 1.091585 4.062630 3.964045 4.649101 1.800062 13 S 1.822647 2.386116 2.431140 2.386110 2.431145 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386154 2.386135 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): 5.9072960 5.9070625 3.6664383 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9408278848 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683274367 A.U. after 13 cycles NFock= 13 Conv=0.47D-09 -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= 3.54D+01 2.44D+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= 2.06D+00 5.48D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 2.84D-02 3.20D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 3.08D-05 7.97D-04. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 2.65D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 2.05D-11 6.84D-07. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 1.18D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 206 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. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58598 0.59306 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10801 1.21619 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84394 1.84394 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38462 2.42225 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162908 0.381889 0.381890 0.376171 -0.030111 -0.030112 2 H 0.381889 0.462085 -0.014792 -0.018450 0.002099 -0.000573 3 H 0.381890 -0.014792 0.462077 -0.018450 -0.000572 0.002099 4 H 0.376171 -0.018450 -0.018450 0.492235 -0.004101 -0.004100 5 C -0.030111 0.002099 -0.000572 -0.004101 5.162906 -0.030111 6 C -0.030112 -0.000573 0.002099 -0.004100 -0.030111 5.162905 7 H 0.002099 -0.000052 0.000001 0.000005 0.381890 -0.000573 8 H -0.004100 0.000005 -0.000282 0.004024 0.376173 -0.004100 9 H -0.000572 0.000001 0.001494 -0.000283 0.381890 0.002099 10 H -0.004102 -0.000283 0.000005 0.004024 -0.004098 0.376171 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000573 0.381889 12 H -0.000572 0.001494 0.000001 -0.000283 0.002099 0.381891 13 S 0.250603 -0.030589 -0.030589 -0.032214 0.250597 0.250602 7 8 9 10 11 12 1 C 0.002099 -0.004100 -0.000572 -0.004102 0.002099 -0.000572 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000282 0.001494 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381890 0.376173 0.381890 -0.004098 -0.000573 0.002099 6 C -0.000573 -0.004100 0.002099 0.376171 0.381889 0.381891 7 H 0.462083 -0.018449 -0.014793 -0.000282 0.001494 0.000001 8 H -0.018449 0.492227 -0.018449 0.004022 -0.000283 0.000005 9 H -0.014793 -0.018449 0.462086 0.000005 0.000001 -0.000052 10 H -0.000282 0.004022 0.000005 0.492233 -0.018448 -0.018452 11 H 0.001494 -0.000283 0.000001 -0.018448 0.462086 -0.014791 12 H 0.000001 0.000005 -0.000052 -0.018452 -0.014791 0.462081 13 S -0.030592 -0.032212 -0.030591 -0.032213 -0.030589 -0.030592 13 1 C 0.250603 2 H -0.030589 3 H -0.030589 4 H -0.032214 5 C 0.250597 6 C 0.250602 7 H -0.030592 8 H -0.032212 9 H -0.030591 10 H -0.032213 11 H -0.030589 12 H -0.030592 13 S 14.971376 Mulliken charges: 1 1 C -0.488089 2 H 0.217165 3 H 0.217172 4 H 0.201417 5 C -0.488088 6 C -0.488087 7 H 0.217169 8 H 0.201421 9 H 0.217166 10 H 0.201419 11 H 0.217162 12 H 0.217171 13 S 0.557003 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147667 6 C 0.147665 13 S 0.557003 APT charges: 1 1 C -0.005620 2 H 0.082592 3 H 0.082597 4 H 0.044486 5 C -0.005663 6 C -0.005633 7 H 0.082598 8 H 0.044492 9 H 0.082598 10 H 0.044491 11 H 0.082594 12 H 0.082597 13 S 0.387870 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204054 5 C 0.204026 6 C 0.204049 13 S 0.387870 Electronic spatial extent (au): = 869.1423 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3647 Y= 1.6204 Z= 1.6977 Tot= 8.6877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1068 YY= -24.1276 ZZ= -27.6626 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1922 YY= -3.8286 ZZ= -7.3636 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.7556 YYY= -32.6013 ZZZ= -12.7992 XYY= 41.2078 XXY= -0.9256 XXZ= -6.9456 XZZ= 46.2550 YZZ= -12.3557 YYZ= -0.7919 XYZ= -3.2194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.6996 YYYY= -200.6494 ZZZZ= -123.7606 XXXY= 37.4763 XXXZ= 21.1296 YYYX= 61.5329 YYYZ= -23.5474 ZZZX= 5.3816 ZZZY= -30.1799 XXYY= -135.2963 XXZZ= -131.3142 YYZZ= -53.2398 XXYZ= -8.6245 YYXZ= -1.4126 ZZXY= 28.4311 N-N= 1.859408278848D+02 E-N=-1.583505790880D+03 KE= 5.151294799252D+02 Exact polarizability: 50.959 -1.936 49.321 3.359 5.068 43.446 Approx polarizability: 70.889 -2.133 69.084 3.700 5.585 62.612 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 --- -7.2142 -6.1493 -0.0023 0.0020 0.0025 9.6708 Low frequencies --- 162.1319 199.4840 200.1030 Diagonal vibrational polarizability: 0.9195621 0.9299031 0.9662919 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 -- 162.1304 199.4837 200.1028 Red. masses -- 1.0178 1.0383 1.0385 Frc consts -- 0.0158 0.0243 0.0245 IR Inten -- 0.0000 0.0587 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 2 1 0.03 -0.01 0.33 0.07 0.03 0.40 0.01 -0.01 0.26 3 1 -0.03 0.28 -0.17 -0.04 0.39 -0.21 -0.05 0.17 -0.06 4 1 0.00 -0.30 -0.17 -0.01 -0.33 -0.22 0.02 -0.20 -0.06 5 6 0.01 0.01 0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 7 1 0.01 -0.02 -0.32 -0.01 -0.03 0.07 0.01 0.06 0.48 8 1 0.28 0.10 0.17 -0.05 0.01 0.03 -0.37 -0.13 -0.22 9 1 -0.26 -0.07 0.17 0.00 -0.03 0.03 0.42 0.09 -0.23 10 1 -0.29 0.20 0.00 0.33 -0.19 -0.01 -0.17 0.17 0.00 11 1 -0.01 -0.29 0.15 0.00 0.39 -0.18 0.02 -0.22 0.06 12 1 0.27 0.12 -0.15 -0.34 -0.11 0.14 0.23 0.10 -0.14 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 255.7488 255.8404 285.8994 Red. masses -- 2.5387 2.5379 2.8103 Frc consts -- 0.0978 0.0979 0.1353 IR Inten -- 0.0835 0.0848 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.21 0.11 -0.10 0.02 -0.10 0.09 -0.07 0.12 2 1 0.25 0.31 0.12 -0.09 0.02 -0.14 -0.04 -0.12 0.22 3 1 -0.26 0.28 0.18 -0.02 0.03 -0.15 -0.04 -0.13 0.21 4 1 -0.03 0.32 0.17 -0.19 0.01 -0.13 0.36 -0.10 0.17 5 6 0.18 -0.02 0.00 0.11 0.10 0.14 -0.09 0.06 0.13 6 6 -0.15 -0.06 -0.02 0.15 -0.17 -0.01 -0.09 -0.14 0.01 7 1 0.19 0.19 -0.01 0.11 0.29 0.17 -0.09 -0.08 0.22 8 1 0.28 -0.05 0.03 0.17 0.18 0.21 -0.22 0.30 0.19 9 1 0.28 -0.12 0.02 0.22 -0.10 0.22 -0.10 -0.08 0.22 10 1 -0.22 -0.08 -0.07 0.24 -0.26 -0.03 -0.21 -0.32 -0.16 11 1 -0.15 0.00 0.12 0.16 -0.31 -0.21 -0.09 -0.14 0.17 12 1 -0.21 -0.08 -0.05 0.29 -0.13 0.22 -0.10 -0.15 0.18 13 16 -0.01 -0.08 -0.05 -0.09 0.02 -0.02 0.05 0.08 -0.14 7 8 9 A A A Frequencies -- 623.8069 704.0662 704.2121 Red. masses -- 4.9183 6.1161 6.1212 Frc consts -- 1.1276 1.7863 1.7885 IR Inten -- 2.3466 1.1443 1.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.01 -0.01 0.43 0.02 -0.04 -0.08 -0.04 -0.01 2 1 0.32 0.01 -0.07 0.38 0.00 -0.06 0.14 0.05 0.02 3 1 0.32 0.05 -0.04 0.29 0.07 -0.02 -0.28 0.02 0.04 4 1 0.12 0.03 -0.05 0.29 0.05 -0.06 -0.06 0.04 0.04 5 6 -0.10 0.29 0.00 0.01 -0.14 -0.01 -0.14 0.39 -0.03 6 6 -0.10 -0.14 -0.25 0.06 0.14 0.25 0.12 0.12 0.28 7 1 -0.10 0.30 -0.06 0.01 0.10 0.03 -0.13 0.37 -0.05 8 1 -0.02 0.12 -0.04 0.07 -0.08 0.05 -0.05 0.28 -0.05 9 1 -0.06 0.32 -0.04 0.12 -0.29 0.03 -0.03 0.26 -0.01 10 1 -0.02 -0.02 -0.12 0.08 0.03 0.18 0.02 0.09 0.21 11 1 -0.10 -0.10 -0.29 0.06 -0.02 0.06 0.12 0.16 0.35 12 1 -0.06 -0.13 -0.29 0.12 0.15 0.33 -0.02 0.07 0.11 13 16 -0.05 -0.08 0.13 -0.23 0.00 -0.09 0.05 -0.22 -0.11 10 11 12 A A A Frequencies -- 917.9268 958.2944 958.7554 Red. masses -- 1.1572 1.1710 1.1711 Frc consts -- 0.5745 0.6336 0.6342 IR Inten -- 0.0000 1.1102 1.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.03 0.00 0.02 -0.08 0.00 -0.05 0.03 2 1 -0.37 -0.09 -0.04 -0.13 -0.03 0.19 0.29 0.07 -0.10 3 1 0.37 -0.08 -0.05 -0.32 -0.12 0.15 -0.03 0.11 -0.05 4 1 0.00 -0.15 -0.09 0.50 0.02 0.06 -0.30 0.08 0.02 5 6 -0.06 -0.02 -0.03 -0.03 -0.01 -0.02 0.04 0.01 -0.08 6 6 0.06 -0.04 0.00 -0.05 -0.04 0.04 0.00 -0.05 0.02 7 1 -0.05 0.38 0.05 -0.02 0.19 0.02 0.04 -0.27 0.21 8 1 0.14 0.05 0.08 0.08 0.03 0.05 -0.23 0.54 0.05 9 1 0.21 -0.32 0.04 0.10 -0.17 0.03 -0.05 -0.30 0.15 10 1 -0.14 0.10 0.00 0.24 0.25 0.38 0.04 0.20 0.22 11 1 0.05 0.23 0.30 -0.05 -0.01 -0.37 0.00 0.12 -0.03 12 1 -0.21 -0.12 -0.30 0.09 0.02 -0.22 -0.06 -0.06 -0.30 13 16 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 1071.3958 1071.4519 1076.3779 Red. masses -- 1.3300 1.3299 1.3691 Frc consts -- 0.8995 0.8995 0.9345 IR Inten -- 11.2586 11.2529 11.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.04 -0.01 0.02 0.06 0.00 0.04 -0.07 2 1 -0.48 -0.08 -0.03 -0.11 -0.02 -0.10 -0.19 -0.03 0.17 3 1 0.40 -0.11 -0.01 0.29 0.02 -0.07 -0.18 -0.13 0.11 4 1 0.10 -0.19 -0.11 -0.23 -0.08 -0.06 0.43 -0.01 0.02 5 6 0.09 0.04 0.02 -0.04 -0.01 -0.07 0.04 0.01 -0.08 6 6 -0.03 -0.02 0.03 -0.09 0.07 0.00 0.04 0.06 -0.05 7 1 0.09 -0.45 -0.02 -0.04 0.21 0.10 0.04 -0.19 0.17 8 1 -0.21 0.07 -0.09 0.05 0.22 0.08 -0.16 0.41 0.03 9 1 -0.23 0.28 0.01 0.14 -0.33 0.06 -0.05 -0.23 0.11 10 1 0.11 0.11 0.19 0.19 -0.15 -0.01 -0.16 -0.23 -0.34 11 1 -0.03 -0.01 -0.16 -0.09 -0.31 -0.37 0.04 -0.06 0.24 12 1 0.05 0.01 -0.09 0.26 0.19 0.38 -0.05 0.02 0.26 13 16 -0.02 -0.03 -0.02 0.04 -0.02 0.00 -0.02 -0.03 0.05 16 17 18 A A A Frequencies -- 1371.1182 1371.3462 1408.1099 Red. masses -- 1.1458 1.1456 1.1500 Frc consts -- 1.2692 1.2694 1.3434 IR Inten -- 0.5065 0.5073 1.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.05 0.00 -0.01 0.07 0.00 -0.01 2 1 0.37 0.16 -0.01 -0.24 -0.10 0.02 -0.31 -0.13 0.01 3 1 0.37 -0.07 -0.15 -0.23 0.05 0.08 -0.31 0.06 0.12 4 1 0.37 -0.04 0.09 -0.23 0.05 -0.04 -0.30 0.04 -0.08 5 6 0.00 0.00 0.00 0.03 -0.09 0.00 -0.02 0.06 0.00 6 6 -0.03 -0.03 -0.07 -0.01 -0.02 -0.04 -0.02 -0.03 -0.06 7 1 0.00 0.01 0.01 0.02 0.48 -0.01 -0.02 -0.34 0.01 8 1 0.01 0.02 0.01 -0.21 0.38 0.11 0.15 -0.27 -0.08 9 1 0.00 0.02 -0.02 -0.23 0.38 -0.16 0.17 -0.27 0.11 10 1 0.19 0.25 0.24 0.08 0.15 0.13 0.15 0.20 0.19 11 1 -0.02 0.20 0.37 -0.01 0.12 0.19 -0.02 0.16 0.30 12 1 0.21 0.05 0.36 0.11 0.02 0.20 0.17 0.04 0.29 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.7326 1464.3487 1464.4974 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3057 1.3239 1.3242 IR Inten -- 0.0000 9.8528 10.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 0.04 0.00 -0.01 0.02 2 1 -0.14 -0.08 0.22 -0.16 -0.07 -0.45 -0.03 -0.01 -0.22 3 1 0.14 0.15 -0.18 -0.14 0.44 -0.19 -0.08 0.15 -0.04 4 1 0.00 0.37 0.21 0.28 -0.03 0.09 0.11 -0.07 0.00 5 6 0.03 0.01 0.02 0.00 0.00 -0.01 0.02 0.01 -0.04 6 6 -0.03 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.02 0.02 7 1 0.02 0.17 -0.22 0.00 -0.01 0.11 0.02 0.16 0.49 8 1 -0.35 -0.12 -0.20 0.08 -0.02 0.02 0.14 -0.26 -0.10 9 1 -0.09 -0.19 0.18 -0.06 0.03 0.00 -0.48 -0.02 0.20 10 1 0.35 -0.24 -0.01 0.16 0.14 0.14 -0.05 -0.16 -0.11 11 1 -0.02 -0.11 0.25 0.01 -0.41 0.12 -0.01 0.31 -0.03 12 1 0.09 0.06 -0.26 -0.37 -0.12 0.06 0.31 0.11 -0.11 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 -- 1472.6938 1472.8218 1484.8503 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3352 1.3355 1.3551 IR Inten -- 24.9723 25.1822 42.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 -0.02 0.03 2 1 -0.21 -0.11 0.29 0.05 0.02 -0.13 -0.12 -0.05 -0.35 3 1 0.21 0.22 -0.26 -0.05 0.01 0.03 -0.12 0.33 -0.13 4 1 0.01 0.49 0.29 0.04 -0.12 -0.05 0.22 -0.04 0.06 5 6 -0.01 0.00 -0.01 0.04 0.01 0.02 -0.01 -0.01 0.03 6 6 0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.01 -0.02 0.02 7 1 0.00 -0.08 0.15 0.02 0.24 -0.27 -0.01 -0.12 -0.35 8 1 0.16 0.02 0.07 -0.45 -0.18 -0.27 -0.11 0.20 0.07 9 1 -0.01 0.07 -0.05 -0.12 -0.28 0.25 0.35 0.01 -0.14 10 1 -0.34 0.20 -0.01 -0.34 0.26 0.02 -0.11 -0.16 -0.13 11 1 0.01 0.13 -0.27 0.02 0.07 -0.25 -0.01 0.36 -0.07 12 1 -0.04 -0.04 0.23 -0.12 -0.07 0.30 0.34 0.12 -0.08 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 -- 3073.6356 3074.7660 3074.7868 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7254 5.7292 5.7292 IR Inten -- 0.4035 3.0906 3.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 2 1 -0.11 0.30 0.00 0.11 -0.32 0.00 0.11 -0.30 0.00 3 1 -0.11 -0.15 -0.25 0.11 0.16 0.26 0.11 0.16 0.26 4 1 -0.07 -0.17 0.30 0.07 0.18 -0.31 0.07 0.17 -0.30 5 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 6 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 7 1 0.33 0.00 0.00 -0.12 0.00 0.00 0.44 0.01 0.00 8 1 -0.13 -0.14 0.31 0.04 0.05 -0.10 -0.17 -0.18 0.40 9 1 -0.11 -0.16 -0.26 0.04 0.05 0.08 -0.15 -0.21 -0.36 10 1 -0.13 -0.19 0.27 -0.17 -0.26 0.36 0.05 0.08 -0.11 11 1 0.32 0.00 0.00 0.44 0.00 -0.01 -0.14 0.00 0.00 12 1 -0.11 0.30 0.00 -0.15 0.41 0.00 0.04 -0.12 0.00 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 -- 3183.4326 3184.5027 3184.5289 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6047 6.6221 6.6222 IR Inten -- 0.0021 8.3516 8.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.02 -0.01 0.00 -0.07 -0.04 2 1 -0.14 0.37 0.00 -0.04 0.12 0.00 -0.20 0.53 0.00 3 1 0.14 0.19 0.32 0.05 0.06 0.10 0.20 0.27 0.46 4 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 5 6 0.05 0.02 0.03 -0.06 -0.02 -0.04 -0.02 -0.01 -0.01 6 6 -0.04 0.03 0.00 -0.05 0.03 0.00 0.04 -0.03 0.00 7 1 -0.41 0.00 0.01 0.55 0.00 -0.01 0.17 0.00 0.00 8 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 9 1 -0.14 -0.20 -0.33 0.18 0.26 0.44 0.06 0.08 0.14 10 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 11 1 0.41 0.01 0.00 0.43 0.01 0.00 -0.38 -0.01 0.00 12 1 0.14 -0.38 -0.01 0.15 -0.40 0.00 -0.13 0.36 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 -- 3186.6248 3187.5418 3187.5886 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6442 6.6471 6.6474 IR Inten -- 3.0676 1.9410 1.9040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 -0.02 0.04 2 1 0.09 -0.23 -0.01 -0.10 0.26 0.01 -0.08 0.20 0.01 3 1 0.09 0.13 0.20 -0.10 -0.15 -0.23 -0.07 -0.10 -0.16 4 1 -0.10 -0.22 0.37 0.11 0.25 -0.44 0.08 0.19 -0.33 5 6 0.03 0.00 -0.05 0.00 0.00 0.01 0.04 0.01 -0.07 6 6 0.03 0.04 -0.03 0.04 0.05 -0.04 -0.02 -0.02 0.02 7 1 -0.25 0.00 -0.01 0.03 0.00 0.00 -0.34 0.00 -0.01 8 1 -0.16 -0.18 0.39 0.03 0.03 -0.06 -0.23 -0.25 0.54 9 1 0.10 0.13 0.20 -0.02 -0.03 -0.04 0.13 0.17 0.27 10 1 -0.16 -0.24 0.35 -0.21 -0.32 0.45 0.09 0.14 -0.20 11 1 -0.25 0.01 0.00 -0.32 0.01 0.00 0.14 0.00 0.00 12 1 0.09 -0.23 -0.01 0.12 -0.29 -0.01 -0.05 0.14 0.01 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 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 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 -- 305.51054 305.52262 492.23280 X -0.39937 0.86129 -0.31414 Y 0.85201 0.22217 -0.47404 Z 0.33849 0.45697 0.82256 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28349 0.17596 Rotational constants (GHZ): 5.90730 5.90706 3.66644 Zero-point vibrational energy 303519.0 (Joules/Mol) 72.54279 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.27 287.01 287.90 367.97 368.10 (Kelvin) 411.34 897.52 1012.99 1013.20 1320.69 1378.77 1379.43 1541.50 1541.58 1548.67 1972.73 1973.06 2025.95 2088.72 2106.87 2107.08 2118.88 2119.06 2136.37 4422.27 4423.90 4423.93 4580.24 4581.78 4581.82 4584.84 4586.16 4586.22 Zero-point correction= 0.115604 (Hartree/Particle) Thermal correction to Energy= 0.122223 Thermal correction to Enthalpy= 0.123167 Thermal correction to Gibbs Free Energy= 0.086269 Sum of electronic and zero-point Energies= -517.567670 Sum of electronic and thermal Energies= -517.561051 Sum of electronic and thermal Enthalpies= -517.560107 Sum of electronic and thermal Free Energies= -517.597005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.696 22.438 77.659 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.919 16.476 13.385 Vibration 1 0.622 1.889 2.525 Vibration 2 0.638 1.841 2.138 Vibration 3 0.638 1.840 2.132 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.690 Vibration 6 0.684 1.700 1.498 Q Log10(Q) Ln(Q) Total Bot 0.208417D-39 -39.681067 -91.369034 Total V=0 0.311246D+14 13.493103 31.069019 Vib (Bot) 0.102192D-51 -51.990584 -119.712745 Vib (Bot) 1 0.124611D+01 0.095557 0.220027 Vib (Bot) 2 0.999754D+00 -0.000107 -0.000246 Vib (Bot) 3 0.996426D+00 -0.001555 -0.003581 Vib (Bot) 4 0.761040D+00 -0.118592 -0.273069 Vib (Bot) 5 0.760734D+00 -0.118767 -0.273472 Vib (Bot) 6 0.670370D+00 -0.173685 -0.399925 Vib (V=0) 0.152611D+02 1.183586 2.725308 Vib (V=0) 1 0.184268D+01 0.265450 0.611221 Vib (V=0) 2 0.161781D+01 0.208929 0.481076 Vib (V=0) 3 0.161484D+01 0.208129 0.479235 Vib (V=0) 4 0.141059D+01 0.149402 0.344011 Vib (V=0) 5 0.141034D+01 0.149323 0.343830 Vib (V=0) 6 0.133630D+01 0.125904 0.289904 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767302D+05 4.884966 11.248051 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002077 0.000000279 0.000000361 2 1 0.000000512 0.000001317 -0.000001608 3 1 -0.000000265 0.000000984 -0.000000004 4 1 -0.000000114 0.000001654 0.000000206 5 6 -0.000001748 0.000001802 0.000000066 6 6 -0.000000726 -0.000001862 -0.000002095 7 1 -0.000000722 -0.000001676 0.000000631 8 1 -0.000001816 -0.000000289 0.000000837 9 1 -0.000000361 -0.000000777 0.000000420 10 1 -0.000000041 0.000000260 -0.000000074 11 1 0.000001292 -0.000000557 -0.000000088 12 1 0.000002038 0.000000318 -0.000000693 13 16 -0.000000128 -0.000001452 0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000001126 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 0.00644 0.00644 Eigenvalues --- 0.01001 0.04580 0.04909 0.04969 0.04976 Eigenvalues --- 0.06155 0.06156 0.10055 0.10103 0.10195 Eigenvalues --- 0.10196 0.10485 0.10487 0.14577 0.14579 Eigenvalues --- 0.17285 0.26023 0.29068 0.29073 0.53298 Eigenvalues --- 0.55087 0.55090 0.74670 0.76430 0.76432 Eigenvalues --- 0.86377 0.88771 0.88774 Angle between quadratic step and forces= 78.75 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000010 -0.000013 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.27892 0.00000 0.00000 -0.00001 -0.00002 -6.27895 Y1 1.06685 0.00000 0.00000 -0.00001 -0.00001 1.06684 Z1 -0.07761 0.00000 0.00000 0.00005 0.00006 -0.07754 X2 -7.01503 0.00000 0.00000 -0.00007 -0.00008 -7.01511 Y2 2.99361 0.00000 0.00000 -0.00003 -0.00003 2.99358 Z2 -0.04823 0.00000 0.00000 -0.00032 -0.00030 -0.04853 X3 -7.01493 0.00000 0.00000 0.00001 0.00000 -7.01493 Y3 0.07604 0.00000 0.00000 -0.00034 -0.00034 0.07570 Z3 -1.73040 0.00000 0.00000 0.00023 0.00025 -1.73015 X4 -6.75346 0.00000 0.00000 0.00002 0.00002 -6.75344 Y4 0.06434 0.00000 0.00000 0.00030 0.00029 0.06463 Z4 1.66118 0.00000 0.00000 0.00024 0.00025 1.66143 X5 -1.85410 0.00000 0.00000 0.00000 -0.00001 -1.85411 Y5 -1.99520 0.00000 0.00000 0.00004 0.00004 -1.99516 Z5 -0.15229 0.00000 0.00000 -0.00005 -0.00006 -0.15235 X6 -1.85469 0.00000 0.00000 0.00002 0.00001 -1.85467 Y6 2.66759 0.00000 0.00000 -0.00003 -0.00002 2.66757 Z6 2.53460 0.00000 0.00000 0.00000 0.00000 2.53460 X7 0.20859 0.00000 0.00000 0.00000 0.00000 0.20859 Y7 -2.00534 0.00000 0.00000 0.00007 0.00008 -2.00527 Z7 -0.17092 0.00000 0.00000 0.00022 0.00021 -0.17072 X8 -2.58480 0.00000 0.00000 -0.00022 -0.00021 -2.58501 Y8 -2.81996 0.00000 0.00000 -0.00009 -0.00008 -2.82003 Z8 1.59111 0.00000 0.00000 -0.00020 -0.00020 1.59091 X9 -2.56035 0.00000 0.00000 0.00024 0.00023 -2.56012 Y9 -3.00708 0.00000 0.00000 0.00011 0.00012 -3.00696 Z9 -1.80530 0.00000 0.00000 -0.00021 -0.00021 -1.80551 X10 -2.58618 0.00000 0.00000 -0.00007 -0.00006 -2.58624 Y10 1.57318 0.00000 0.00000 0.00003 0.00003 1.57321 Z10 4.12230 0.00000 0.00000 0.00000 0.00000 4.12230 X11 0.20800 0.00000 0.00000 0.00002 0.00002 0.20802 Y11 2.68828 0.00000 0.00000 -0.00016 -0.00014 2.68813 Z11 2.53473 0.00000 0.00000 0.00003 0.00001 2.53475 X12 -2.56054 0.00000 0.00000 0.00015 0.00015 -2.56039 Y12 4.60531 0.00000 0.00000 0.00002 0.00003 4.60534 Z12 2.58069 0.00000 0.00000 -0.00001 -0.00002 2.58068 X13 -2.86219 0.00000 0.00000 -0.00003 -0.00004 -2.86223 Y13 1.28432 0.00000 0.00000 0.00002 0.00003 1.28435 Z13 -0.45450 0.00000 0.00000 0.00001 0.00001 -0.45449 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-5.149358D-10 Optimization completed. -- Stationary point found. 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JOSH BILLINGS Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:59:14 2014.