Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101037/Gau-7299.inp" -scrdir="/home/scan-user-1/run/101037/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7300. 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. 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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 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129370.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; ----------------------- Boratabenzene Frequency ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. -1.21945 -0.67701 C 0. 0. -1.37508 C 0. 1.21945 -0.67701 C 0. 1.27779 0.72059 C 0. -1.27779 0.72059 H 0. -2.14192 -1.27063 H 0. 0. -2.46669 H 0. 2.14192 -1.27063 H 0. 2.28262 1.16018 H 0. -2.28262 1.16018 B 0. 0. 1.53274 H 0. 0. 2.75134 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 0.000000 -1.219454 -0.677006 2 6 0 0.000000 0.000000 -1.375084 3 6 0 0.000000 1.219454 -0.677006 4 6 0 0.000000 1.277794 0.720594 5 6 0 0.000000 -1.277794 0.720594 6 1 0 0.000000 -2.141922 -1.270626 7 1 0 0.000000 0.000000 -2.466688 8 1 0 0.000000 2.141922 -1.270626 9 1 0 0.000000 2.282616 1.160180 10 1 0 0.000000 -2.282616 1.160180 11 5 0 0.000000 0.000000 1.532738 12 1 0 0.000000 0.000000 2.751337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405127 0.000000 3 C 2.438908 1.405127 0.000000 4 C 2.861737 2.454512 1.398817 0.000000 5 C 1.398817 2.454512 2.861737 2.555589 0.000000 6 H 1.096965 2.144468 3.413391 3.957199 2.170640 7 H 2.165648 1.091604 2.165648 3.433879 3.433879 8 H 3.413391 2.144468 1.096965 2.170640 3.957199 9 H 3.954712 3.411436 2.122631 1.096768 3.587444 10 H 2.122631 3.411436 3.954712 3.587444 1.096768 11 B 2.523893 2.907822 2.523893 1.514046 1.514046 12 H 3.638764 4.126421 3.638764 2.399307 2.399307 6 7 8 9 10 6 H 0.000000 7 H 2.453242 0.000000 8 H 4.283845 2.453242 0.000000 9 H 5.048302 4.285383 2.434874 0.000000 10 H 2.434874 4.285383 5.048302 4.565231 0.000000 11 B 3.527986 3.999426 3.527986 2.312819 2.312819 12 H 4.556755 5.218025 4.556755 2.782465 2.782465 11 12 11 B 0.000000 12 H 1.218599 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219454 0.677006 2 6 0 0.000000 0.000000 1.375084 3 6 0 0.000000 -1.219454 0.677006 4 6 0 0.000000 -1.277794 -0.720594 5 6 0 0.000000 1.277794 -0.720594 6 1 0 0.000000 2.141922 1.270626 7 1 0 0.000000 0.000000 2.466688 8 1 0 0.000000 -2.141922 1.270626 9 1 0 0.000000 -2.282616 -1.160180 10 1 0 0.000000 2.282616 -1.160180 11 5 0 0.000000 0.000000 -1.532738 12 1 0 0.000000 0.000000 -2.751337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5102277 5.3408321 2.7121038 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3731431741 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020522942 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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 symmetry-blocked form, NReq=33414479. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.29D+01 1.73D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.64D-01 9.70D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 5.29D-04 4.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.19D-06 1.58D-04. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.07D-09 4.78D-06. 7 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 9.20D-13 1.73D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 8.71D-16 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 65.47 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36651 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20935 -0.20374 -0.18996 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09165 -0.08378 -0.03494 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26831 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41017 0.45223 Alpha virt. eigenvalues -- 0.48961 0.50924 0.51676 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69092 0.73804 0.76096 0.78828 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81754 0.82595 0.83741 Alpha virt. eigenvalues -- 0.85613 0.86862 0.93699 0.98935 1.00620 Alpha virt. eigenvalues -- 1.01163 1.03240 1.03475 1.05597 1.11351 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18817 1.26629 1.28278 Alpha virt. eigenvalues -- 1.30647 1.39440 1.39746 1.40914 1.48833 Alpha virt. eigenvalues -- 1.55976 1.58317 1.61779 1.62226 1.63728 Alpha virt. eigenvalues -- 1.75572 1.84656 1.86828 2.00406 2.06989 Alpha virt. eigenvalues -- 2.07258 2.08976 2.11656 2.11765 2.15269 Alpha virt. eigenvalues -- 2.18619 2.20397 2.28184 2.36348 2.45629 Alpha virt. eigenvalues -- 2.48174 2.50350 2.52053 2.53006 2.53660 Alpha virt. eigenvalues -- 2.58789 2.59190 2.60331 2.66646 2.66847 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74832 2.77918 2.81025 Alpha virt. eigenvalues -- 2.88080 2.91976 2.93107 3.13322 3.19471 Alpha virt. eigenvalues -- 3.24193 3.31677 3.41487 3.42241 3.50884 Alpha virt. eigenvalues -- 3.62011 3.66282 3.86819 4.07550 4.38390 Alpha virt. eigenvalues -- 4.41712 4.61100 4.68167 4.95134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860391 0.528411 -0.039753 -0.031097 0.574416 0.322481 2 C 0.528411 4.990291 0.528411 -0.037411 -0.037411 -0.070270 3 C -0.039753 0.528411 4.860391 0.574416 -0.031097 0.007308 4 C -0.031097 -0.037411 0.574416 4.812581 -0.011770 0.000212 5 C 0.574416 -0.037411 -0.031097 -0.011770 4.812581 -0.052684 6 H 0.322481 -0.070270 0.007308 0.000212 -0.052684 0.836448 7 H -0.054918 0.340027 -0.054918 0.006200 0.006200 -0.009972 8 H 0.007308 -0.070270 0.322481 -0.052684 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043553 0.310698 0.003113 0.000018 10 H -0.043553 0.008780 0.000827 0.003113 0.310698 -0.016099 11 B -0.017365 -0.078157 -0.017365 0.559740 0.559740 0.009123 12 H 0.001129 0.001589 0.001129 -0.026259 -0.026259 -0.000189 7 8 9 10 11 12 1 C -0.054918 0.007308 0.000827 -0.043553 -0.017365 0.001129 2 C 0.340027 -0.070270 0.008780 0.008780 -0.078157 0.001589 3 C -0.054918 0.322481 -0.043553 0.000827 -0.017365 0.001129 4 C 0.006200 -0.052684 0.310698 0.003113 0.559740 -0.026259 5 C 0.006200 0.000212 0.003113 0.310698 0.559740 -0.026259 6 H -0.009972 -0.000271 0.000018 -0.016099 0.009123 -0.000189 7 H 0.803731 -0.009972 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009972 0.836448 -0.016099 0.000018 0.009123 -0.000189 9 H -0.000283 -0.016099 0.840657 -0.000154 -0.060621 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840657 -0.060621 -0.002386 11 B 0.000675 0.009123 -0.060621 -0.060621 3.844656 0.320798 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320798 0.957775 Mulliken charges: 1 1 C -0.108278 2 C -0.112769 3 C -0.108278 4 C -0.107740 5 C -0.107740 6 H -0.026106 7 H -0.026499 8 H -0.026106 9 H -0.040997 10 H -0.040997 11 B -0.069726 12 H -0.224764 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134384 2 C -0.139268 3 C -0.134384 4 C -0.148737 5 C -0.148737 11 B -0.294490 APT charges: 1 1 C 0.135073 2 C -0.261610 3 C 0.135073 4 C -0.221439 5 C -0.221439 6 H -0.095749 7 H -0.072805 8 H -0.095749 9 H -0.093049 10 H -0.093049 11 B 0.163361 12 H -0.278620 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039325 2 C -0.334415 3 C 0.039325 4 C -0.314488 5 C -0.314488 11 B -0.115259 Electronic spatial extent (au): = 498.8880 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8457 Tot= 2.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8544 ZZ= -49.9617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2900 YY= 1.4087 ZZ= -4.6987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3890 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6203 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6362 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1651 YYYY= -364.7392 ZZZZ= -431.1297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9405 XXZZ= -73.2458 YYZZ= -124.8712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883731431741D+02 E-N=-8.921778848675D+02 KE= 2.169336270895D+02 Symmetry A1 KE= 1.339789495964D+02 Symmetry A2 KE= 2.150414991151D+00 Symmetry B1 KE= 3.751959305206D+00 Symmetry B2 KE= 7.705230319674D+01 Exact polarizability: 26.845 0.000 83.369 0.000 0.000 86.205 Approx polarizability: 40.286 0.000 136.487 0.000 0.000 142.523 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0634 0.0003 0.0006 0.0009 3.1873 5.1409 Low frequencies --- 371.3080 404.4215 565.1050 Diagonal vibrational polarizability: 2.8331543 1.9701758 3.0036802 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 B1 A2 B2 Frequencies -- 371.3080 404.4215 565.1050 Red. masses -- 2.6887 3.2203 5.7687 Frc consts -- 0.2184 0.3103 1.0854 IR Inten -- 2.3103 0.0000 0.1559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.22 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.22 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 6 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 7 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 8 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 -0.08 9 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 10 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 11 5 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 12 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.3452 607.8068 710.7470 Red. masses -- 6.2923 1.4193 2.2810 Frc consts -- 1.1975 0.3089 0.6789 IR Inten -- 0.0890 11.3849 3.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 4 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 5 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.00 0.31 -0.27 0.00 0.00 -0.58 0.00 0.00 8 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 10 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 11 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 12 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 756.2638 814.6875 873.6488 Red. masses -- 1.2422 1.2465 1.4373 Frc consts -- 0.4186 0.4874 0.6464 IR Inten -- 7.2189 0.0000 27.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 2 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 4 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 6 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 7 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 8 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 9 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 10 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 11 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 12 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 905.9406 917.3977 950.7185 Red. masses -- 3.5376 1.2955 6.0056 Frc consts -- 1.7106 0.6424 3.1982 IR Inten -- 0.1163 0.8684 0.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 0.04 0.06 0.00 0.31 0.18 2 6 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 -0.22 3 6 0.00 0.02 -0.06 0.00 0.04 -0.06 0.00 -0.31 0.18 4 6 0.00 0.25 0.04 0.00 0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.25 0.04 0.00 0.06 0.00 0.00 -0.13 0.09 6 1 0.00 0.04 -0.17 0.00 0.00 0.12 0.00 0.25 0.26 7 1 0.00 0.00 -0.14 0.00 -0.19 0.00 0.00 0.00 -0.20 8 1 0.00 -0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 0.26 9 1 0.00 0.43 -0.33 0.00 0.10 -0.08 0.00 0.21 -0.15 10 1 0.00 -0.43 -0.33 0.00 0.10 0.08 0.00 -0.21 -0.15 11 5 0.00 0.00 0.28 0.00 -0.10 0.00 0.00 0.00 -0.32 12 1 0.00 0.00 0.30 0.00 -0.94 0.00 0.00 0.00 -0.32 13 14 15 A2 B1 A1 Frequencies -- 951.4209 960.5091 1012.2688 Red. masses -- 1.3067 1.1662 2.3597 Frc consts -- 0.6969 0.6339 1.4246 IR Inten -- 0.0000 1.8057 3.9332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.25 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 4 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.10 6 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.31 -0.25 7 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.26 8 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.31 -0.25 9 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 0.14 -0.48 10 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.14 -0.48 11 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7886 1175.3168 1179.8284 Red. masses -- 1.3619 1.0800 1.1585 Frc consts -- 0.9442 0.8790 0.9502 IR Inten -- 3.3538 0.9420 1.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 5 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 6 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 7 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 8 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 9 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 10 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 11 5 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 12 1 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1227.5934 1333.4694 1448.9538 Red. masses -- 2.3754 2.2870 1.9908 Frc consts -- 2.1091 2.3960 2.4626 IR Inten -- 1.3606 30.7004 9.1381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 2 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 3 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 4 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 5 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 6 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 7 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 8 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 9 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 10 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 11 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 12 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 22 23 24 B2 B2 A1 Frequencies -- 1463.1165 1564.7339 1591.9956 Red. masses -- 2.0543 4.1865 4.2786 Frc consts -- 2.5910 6.0392 6.3891 IR Inten -- 13.8564 7.2568 40.2371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 2 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 3 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 4 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 6 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 7 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 8 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 9 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 10 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 11 5 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 12 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 25 26 27 A1 A1 B2 Frequencies -- 2445.8438 3027.2678 3029.5706 Red. masses -- 1.0947 1.0789 1.0825 Frc consts -- 3.8585 5.8254 5.8538 IR Inten -- 368.5788 107.0491 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 6 1 0.00 -0.01 0.00 0.00 0.46 0.29 0.00 0.44 0.28 7 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.46 0.29 0.00 0.44 -0.28 9 1 0.00 0.02 0.02 0.00 0.40 0.18 0.00 -0.44 -0.20 10 1 0.00 -0.02 0.02 0.00 -0.40 0.18 0.00 -0.44 0.20 11 5 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.99 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3059.7123 3061.3252 3115.2714 Red. masses -- 1.0928 1.0886 1.0928 Frc consts -- 6.0275 6.0107 6.2484 IR Inten -- 379.6534 11.4321 111.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 3 6 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 4 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 5 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 6 1 0.00 -0.40 -0.26 0.00 -0.33 -0.21 0.00 0.19 0.12 7 1 0.00 0.01 0.00 0.00 0.00 0.30 0.00 0.00 0.94 8 1 0.00 -0.40 0.26 0.00 0.33 -0.21 0.00 -0.19 0.12 9 1 0.00 -0.47 -0.21 0.00 0.50 0.22 0.00 -0.08 -0.04 10 1 0.00 -0.47 0.21 0.00 -0.50 0.22 0.00 0.08 -0.04 11 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.52570 337.91386 665.43957 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26445 0.25632 0.13016 Rotational constants (GHZ): 5.51023 5.34083 2.71210 Zero-point vibrational energy 246307.4 (Joules/Mol) 58.86887 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.23 581.87 813.06 817.72 874.50 (Kelvin) 1022.61 1088.09 1172.15 1256.98 1303.44 1319.93 1367.87 1368.88 1381.96 1456.43 1560.77 1691.02 1697.51 1766.23 1918.56 2084.72 2105.10 2251.30 2290.52 3519.02 4355.56 4358.87 4402.24 4404.56 4482.18 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098515 Thermal correction to Enthalpy= 0.099459 Thermal correction to Gibbs Free Energy= 0.066822 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922008 Sum of electronic and thermal Enthalpies= -218.921064 Sum of electronic and thermal Free Energies= -218.953701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.819 18.841 68.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.042 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.183646D-30 -30.736018 -70.772297 Total V=0 0.260085D+13 12.415115 28.586859 Vib (Bot) 0.142206D-42 -42.847081 -98.659051 Vib (Bot) 1 0.489880D+00 -0.309910 -0.713595 Vib (Bot) 2 0.439288D+00 -0.357250 -0.822599 Vib (Bot) 3 0.273664D+00 -0.562783 -1.295855 Vib (Bot) 4 0.271238D+00 -0.566649 -1.304758 Vib (Bot) 5 0.243695D+00 -0.613153 -1.411837 Vib (V=0) 0.201396D+01 0.304052 0.700105 Vib (V=0) 1 0.119999D+01 0.079177 0.182311 Vib (V=0) 2 0.116556D+01 0.066536 0.153204 Vib (V=0) 3 0.106999D+01 0.029381 0.067652 Vib (V=0) 4 0.106883D+01 0.028910 0.066567 Vib (V=0) 5 0.105623D+01 0.023757 0.054702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485732D+05 4.686396 10.790827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000048643 -0.000032587 2 6 0.000000000 0.000000000 -0.000099783 3 6 0.000000000 0.000048643 -0.000032587 4 6 0.000000000 -0.000038400 -0.000032742 5 6 0.000000000 0.000038400 -0.000032742 6 1 0.000000000 0.000026086 0.000030769 7 1 0.000000000 0.000000000 0.000067781 8 1 0.000000000 -0.000026086 0.000030769 9 1 0.000000000 0.000022277 0.000010302 10 1 0.000000000 -0.000022277 0.000010302 11 5 0.000000000 0.000000000 0.000133191 12 1 0.000000000 0.000000000 -0.000052674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133191 RMS 0.000037813 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 --- 0.01112 0.01513 0.02385 0.02972 0.03442 Eigenvalues --- 0.04729 0.05130 0.05615 0.05850 0.06295 Eigenvalues --- 0.06762 0.08434 0.09279 0.14852 0.15615 Eigenvalues --- 0.17170 0.17532 0.17889 0.24069 0.32156 Eigenvalues --- 0.35430 0.54210 0.56435 0.75483 0.76801 Eigenvalues --- 0.85714 0.98096 0.98538 1.12383 1.16712 Angle between quadratic step and forces= 53.56 degrees. ClnCor: largest displacement from symmetrization is 6.74D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.06D-29 for atom 7. TrRot= 0.000000 0.000000 -0.000021 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -2.30443 -0.00005 0.00000 0.00004 0.00004 -2.30440 Z1 -1.27936 -0.00003 0.00000 -0.00008 -0.00010 -1.27945 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -2.59853 -0.00010 0.00000 -0.00024 -0.00026 -2.59879 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.30443 0.00005 0.00000 -0.00004 -0.00004 2.30440 Z3 -1.27936 -0.00003 0.00000 -0.00008 -0.00010 -1.27945 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.41468 -0.00004 0.00000 -0.00018 -0.00018 2.41450 Z4 1.36173 -0.00003 0.00000 -0.00004 -0.00007 1.36166 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.41468 0.00004 0.00000 0.00018 0.00018 -2.41450 Z5 1.36173 -0.00003 0.00000 -0.00004 -0.00007 1.36166 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.04765 0.00003 0.00000 -0.00006 -0.00006 -4.04770 Z6 -2.40114 0.00003 0.00000 0.00030 0.00028 -2.40086 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -4.66137 0.00007 0.00000 -0.00003 -0.00006 -4.66142 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.04765 -0.00003 0.00000 0.00006 0.00006 4.04770 Z8 -2.40114 0.00003 0.00000 0.00030 0.00028 -2.40086 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 4.31352 0.00002 0.00000 -0.00004 -0.00004 4.31348 Z9 2.19242 0.00001 0.00000 -0.00013 -0.00015 2.19228 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.31352 -0.00002 0.00000 0.00004 0.00004 -4.31348 Z10 2.19242 0.00001 0.00000 -0.00013 -0.00015 2.19228 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 2.89645 0.00013 0.00000 0.00036 0.00033 2.89679 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 5.19927 -0.00005 0.00000 0.00006 0.00004 5.19932 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-4.720760D-08 Optimization completed. -- Stationary point found. 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Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 3 minutes 44.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:14:53 2014.