Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83511/Gau-10364.inp" -scrdir="/home/scan-user-1/run/83511/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10369. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770439.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; -------------- S7NH Frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.00074 -2.35134 0.37833 S -1.70597 -1.52313 -0.51466 S -2.25314 0.18839 0.59106 S -1.51394 1.91308 -0.36387 S 1.51516 1.91212 -0.36387 S 2.25326 0.18697 0.59106 S 1.705 -1.52421 -0.51466 N 0.00074 2.34706 0.27621 H 0.00087 2.74053 1.2122 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 -0.000742 -2.351337 0.378332 2 16 0 -1.705972 -1.523133 -0.514655 3 16 0 -2.253137 0.188392 0.591057 4 16 0 -1.513943 1.913075 -0.363868 5 16 0 1.515157 1.912119 -0.363865 6 16 0 2.253259 0.186971 0.591056 7 16 0 1.705000 -1.524208 -0.514660 8 7 0 0.000742 2.347057 0.276207 9 1 0 0.000866 2.740527 1.212199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.095509 0.000000 3 S 3.401288 2.109812 0.000000 4 S 4.585395 3.444871 2.105427 0.000000 5 S 4.585397 4.711620 4.252429 3.029100 0.000000 6 S 3.401291 4.452254 4.506396 4.252426 2.105423 7 S 2.095503 3.410972 4.452242 4.711608 3.444869 8 N 4.699504 4.303104 3.136708 1.700678 1.700681 9 H 5.159691 4.906538 3.461176 2.337373 2.337373 6 7 8 9 6 S 0.000000 7 S 2.109817 0.000000 8 N 3.136708 4.303099 0.000000 9 H 3.461176 4.906534 1.015332 0.000000 Stoichiometry HNS7 Framework group C1[X(HNS7)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000696 -2.351337 0.378332 2 16 0 -1.705942 -1.523166 -0.514655 3 16 0 -2.253141 0.188348 0.591057 4 16 0 -1.513981 1.913045 -0.363868 5 16 0 1.515119 1.912149 -0.363865 6 16 0 2.253255 0.187015 0.591056 7 16 0 1.705030 -1.524175 -0.514660 8 7 0 0.000696 2.347057 0.276207 9 1 0 0.000812 2.740527 1.212199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7210238 0.7096490 0.3877432 Standard basis: 6-31G(d,p) (6D, 7F) There are 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 399 primitive gaussians, 153 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1068.8916623656 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.33D-02 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=71318752. 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) = -2842.68312603 A.U. after 17 cycles NFock= 17 Conv=0.31D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 153 NOA= 60 NOB= 60 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=71231954. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.86D-14 3.33D-09 XBig12= 3.17D+02 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.86D-14 3.33D-09 XBig12= 6.59D+01 1.67D+00. 27 vectors produced by pass 2 Test12= 1.86D-14 3.33D-09 XBig12= 1.80D+00 3.17D-01. 27 vectors produced by pass 3 Test12= 1.86D-14 3.33D-09 XBig12= 4.95D-02 3.93D-02. 27 vectors produced by pass 4 Test12= 1.86D-14 3.33D-09 XBig12= 3.65D-04 3.79D-03. 27 vectors produced by pass 5 Test12= 1.86D-14 3.33D-09 XBig12= 1.68D-06 2.62D-04. 22 vectors produced by pass 6 Test12= 1.86D-14 3.33D-09 XBig12= 3.43D-09 1.11D-05. 5 vectors produced by pass 7 Test12= 1.86D-14 3.33D-09 XBig12= 8.01D-12 5.65D-07. 3 vectors produced by pass 8 Test12= 1.86D-14 3.33D-09 XBig12= 1.23D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 192 with 30 vectors. Isotropic polarizability for W= 0.000000 132.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95505 -88.95505 -88.93841 -88.93646 -88.93646 Alpha occ. eigenvalues -- -88.93278 -88.93277 -14.42115 -8.01231 -8.01229 Alpha occ. eigenvalues -- -8.00022 -7.99842 -7.99838 -7.99517 -7.99515 Alpha occ. eigenvalues -- -5.97854 -5.97854 -5.97405 -5.97404 -5.96565 Alpha occ. eigenvalues -- -5.96565 -5.96529 -5.96339 -5.96339 -5.96156 Alpha occ. eigenvalues -- -5.96012 -5.96011 -5.95979 -5.95978 -5.95627 Alpha occ. eigenvalues -- -5.95626 -5.95410 -5.95228 -5.95227 -5.94932 Alpha occ. eigenvalues -- -5.94931 -0.96658 -0.86006 -0.84231 -0.77902 Alpha occ. eigenvalues -- -0.77107 -0.67148 -0.66290 -0.60241 -0.51724 Alpha occ. eigenvalues -- -0.49150 -0.44957 -0.44051 -0.40507 -0.39033 Alpha occ. eigenvalues -- -0.38475 -0.37386 -0.34609 -0.30172 -0.28860 Alpha occ. eigenvalues -- -0.28857 -0.27872 -0.27540 -0.27222 -0.26732 Alpha virt. eigenvalues -- -0.09427 -0.08755 -0.06508 -0.04313 -0.04107 Alpha virt. eigenvalues -- -0.03976 -0.02721 0.04196 0.09120 0.20330 Alpha virt. eigenvalues -- 0.25556 0.26426 0.27074 0.27128 0.27962 Alpha virt. eigenvalues -- 0.28195 0.29456 0.30710 0.31767 0.32149 Alpha virt. eigenvalues -- 0.33243 0.33277 0.34366 0.35951 0.37578 Alpha virt. eigenvalues -- 0.37592 0.38930 0.39396 0.40597 0.40731 Alpha virt. eigenvalues -- 0.42698 0.44045 0.45246 0.47318 0.48324 Alpha virt. eigenvalues -- 0.49443 0.52704 0.55610 0.58990 0.62286 Alpha virt. eigenvalues -- 0.62476 0.62923 0.64356 0.64882 0.64973 Alpha virt. eigenvalues -- 0.69264 0.69472 0.71191 0.71800 0.72864 Alpha virt. eigenvalues -- 0.73016 0.73464 0.76871 0.77166 0.77363 Alpha virt. eigenvalues -- 0.79328 0.80303 0.81450 0.82751 0.85284 Alpha virt. eigenvalues -- 0.88078 0.90318 0.91065 0.91143 0.92332 Alpha virt. eigenvalues -- 0.92770 0.94133 0.98055 1.03406 1.08430 Alpha virt. eigenvalues -- 1.13455 1.14795 1.16904 1.17870 1.18534 Alpha virt. eigenvalues -- 1.20268 1.24603 1.56476 1.79109 2.10611 Alpha virt. eigenvalues -- 2.11799 2.25066 2.50616 2.58082 3.24082 Alpha virt. eigenvalues -- 3.70046 3.73752 3.77096 3.87719 3.88492 Alpha virt. eigenvalues -- 3.89827 3.92990 3.94925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.968040 0.071988 -0.053267 -0.000747 -0.000746 -0.053267 2 S 0.071988 15.984917 0.051922 -0.047945 0.005339 -0.001823 3 S -0.053267 0.051922 16.017025 0.066052 -0.003339 0.007310 4 S -0.000747 -0.047945 0.066052 15.708457 -0.044811 -0.003339 5 S -0.000746 0.005339 -0.003339 -0.044811 15.708457 0.066052 6 S -0.053267 -0.001823 0.007310 -0.003339 0.066052 16.017025 7 S 0.071989 -0.055895 -0.001823 0.005339 -0.047945 0.051922 8 N 0.001278 0.000811 -0.036858 0.132431 0.132430 -0.036858 9 H 0.000041 -0.000146 0.000025 -0.042038 -0.042038 0.000025 7 8 9 1 S 0.071989 0.001278 0.000041 2 S -0.055895 0.000811 -0.000146 3 S -0.001823 -0.036858 0.000025 4 S 0.005339 0.132431 -0.042038 5 S -0.047945 0.132430 -0.042038 6 S 0.051922 -0.036858 0.000025 7 S 15.984916 0.000811 -0.000147 8 N 0.000811 7.116945 0.341274 9 H -0.000147 0.341274 0.426200 Mulliken charges: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226600 6 S -0.047047 7 S -0.009167 8 N -0.652265 9 H 0.316803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.005309 2 S -0.009167 3 S -0.047047 4 S 0.226600 5 S 0.226600 6 S -0.047047 7 S -0.009167 8 N -0.335463 APT charges: 1 1 S -0.001160 2 S -0.028152 3 S -0.063200 4 S 0.289353 5 S 0.289353 6 S -0.063202 7 S -0.028149 8 N -0.543105 9 H 0.148263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.001160 2 S -0.028152 3 S -0.063200 4 S 0.289353 5 S 0.289353 6 S -0.063202 7 S -0.028149 8 N -0.394842 Electronic spatial extent (au): = 2659.0007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 1.5166 Z= 0.9848 Tot= 1.8083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7752 YY= -93.8530 ZZ= -96.7838 XY= 0.0018 XZ= 0.0010 YZ= 3.4496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9712 YY= 2.9510 ZZ= 0.0202 XY= 0.0018 XZ= 0.0010 YZ= 3.4496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 18.4324 ZZZ= 4.0347 XYY= 0.0050 XXY= 0.6953 XXZ= -3.6571 XZZ= 0.0024 YZZ= 7.9369 YYZ= 9.9210 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1749.8445 YYYY= -1666.9922 ZZZZ= -262.7013 XXXY= 0.0011 XXXZ= -0.0046 YYYX= 0.0209 YYYZ= 27.2707 ZZZX= 0.0039 ZZZY= 13.2237 XXYY= -580.5344 XXZZ= -325.5612 YYZZ= -300.6588 XXYZ= -5.4738 YYXZ= 0.0114 ZZXY= 0.0069 N-N= 1.068891662366D+03 E-N=-8.889135389219D+03 KE= 2.833526528331D+03 Exact polarizability: 153.133 0.004 165.652 0.000 -0.736 79.985 Approx polarizability: 286.202 0.017 340.120 -0.001 -3.851 146.418 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 --- -3.2283 -0.0042 -0.0016 0.0013 2.6187 3.5472 Low frequencies --- 79.5481 83.4159 150.1490 Diagonal vibrational polarizability: 9.7928563 19.9920157 3.6127232 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 -- 79.5479 83.4157 150.1489 Red. masses -- 29.3902 19.8988 23.9110 Frc consts -- 0.1096 0.0816 0.3176 IR Inten -- 0.0587 0.0476 1.7117 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.00 0.00 0.00 -0.25 -0.27 0.00 -0.22 0.28 2 16 -0.23 -0.26 0.35 -0.01 0.04 0.04 0.20 -0.20 -0.04 3 16 -0.01 0.05 -0.05 0.35 0.02 0.26 0.25 -0.02 -0.24 4 16 0.20 -0.19 -0.36 -0.02 -0.01 -0.08 0.05 0.26 0.10 5 16 0.20 0.19 0.36 0.02 -0.01 -0.08 -0.05 0.26 0.10 6 16 -0.01 -0.05 0.05 -0.35 0.02 0.26 -0.25 -0.02 -0.24 7 16 -0.23 0.26 -0.35 0.01 0.04 0.04 -0.20 -0.20 -0.04 8 7 0.00 0.00 0.00 0.00 0.29 -0.32 0.00 0.35 0.16 9 1 -0.29 0.00 0.00 0.00 0.39 -0.36 0.00 -0.17 0.38 4 5 6 A A A Frequencies -- 153.0302 201.7595 207.4627 Red. masses -- 26.8779 23.3011 27.7549 Frc consts -- 0.3709 0.5588 0.7038 IR Inten -- 0.3505 8.9005 1.8843 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 0.00 0.00 -0.23 0.00 0.00 0.00 0.36 0.32 2 16 0.24 0.20 0.23 0.00 0.22 -0.14 0.33 0.19 -0.24 3 16 -0.08 0.29 -0.01 0.24 0.00 0.24 0.16 -0.18 0.11 4 16 -0.23 0.18 -0.21 -0.07 -0.26 -0.26 -0.05 -0.19 0.02 5 16 -0.23 -0.18 0.21 -0.07 0.26 0.26 0.05 -0.19 0.02 6 16 -0.08 -0.29 0.01 0.24 0.00 -0.24 -0.16 -0.18 0.11 7 16 0.24 -0.20 -0.23 0.00 -0.22 0.14 -0.33 0.19 -0.24 8 7 -0.26 0.00 0.00 -0.23 0.00 0.00 0.00 -0.03 -0.18 9 1 -0.36 0.00 0.00 -0.50 0.00 0.00 0.00 0.20 -0.28 7 8 9 A A A Frequencies -- 250.9177 256.8629 270.5078 Red. masses -- 29.4623 30.8319 16.0862 Frc consts -- 1.0929 1.1985 0.6935 IR Inten -- 3.7190 0.5539 7.3071 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.57 0.01 -0.05 0.00 0.00 0.00 0.11 -0.02 2 16 -0.37 -0.26 -0.06 -0.17 -0.25 -0.05 -0.04 0.02 0.02 3 16 0.20 -0.12 0.00 0.47 0.05 -0.12 0.23 0.13 -0.04 4 16 -0.11 0.06 0.08 -0.24 0.30 -0.04 0.25 -0.10 -0.08 5 16 0.11 0.06 0.08 -0.24 -0.30 0.04 -0.25 -0.10 -0.08 6 16 -0.20 -0.12 0.00 0.47 -0.05 0.12 -0.23 0.13 -0.04 7 16 0.37 -0.26 -0.06 -0.17 0.25 0.05 0.04 0.02 0.02 8 7 0.00 0.17 -0.13 -0.15 0.00 0.00 0.00 -0.46 0.45 9 1 0.00 -0.23 0.04 -0.15 0.00 0.00 0.00 -0.34 0.39 10 11 12 A A A Frequencies -- 356.4839 379.8102 398.2369 Red. masses -- 10.6676 31.9411 27.3340 Frc consts -- 0.7987 2.7148 2.5541 IR Inten -- 3.8196 0.3666 4.5919 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.01 0.46 0.00 0.00 0.00 0.07 -0.06 2 16 -0.02 -0.01 -0.01 -0.30 0.36 0.03 0.15 -0.28 -0.14 3 16 -0.07 -0.04 -0.01 0.03 -0.37 -0.06 -0.04 0.45 0.06 4 16 0.25 -0.12 0.01 0.04 0.16 -0.10 -0.11 -0.23 0.13 5 16 -0.25 -0.12 0.01 0.04 -0.16 0.10 0.11 -0.23 0.13 6 16 0.07 -0.04 -0.01 0.04 0.37 0.06 0.04 0.45 0.06 7 16 0.02 -0.01 -0.01 -0.30 -0.36 -0.03 -0.15 -0.28 -0.14 8 7 0.00 0.57 0.05 -0.03 0.00 0.00 0.00 0.15 -0.09 9 1 0.00 0.70 0.01 -0.03 0.00 0.00 0.00 -0.34 0.13 13 14 15 A A A Frequencies -- 425.1112 444.0636 448.0538 Red. masses -- 31.8043 7.4719 31.8871 Frc consts -- 3.3864 0.8681 3.7716 IR Inten -- 1.4956 31.6929 2.3818 Atom AN X Y Z X Y Z X Y Z 1 16 0.42 0.00 0.00 0.00 0.06 -0.03 0.42 0.00 0.00 2 16 -0.20 0.09 -0.10 0.07 -0.14 -0.07 -0.12 -0.21 -0.36 3 16 0.10 0.33 -0.21 -0.07 -0.02 0.16 -0.16 0.16 0.36 4 16 -0.11 -0.36 0.23 0.08 0.15 -0.08 0.06 0.14 -0.14 5 16 -0.11 0.36 -0.23 -0.08 0.15 -0.08 0.06 -0.14 0.14 6 16 0.10 -0.33 0.21 0.07 -0.02 0.16 -0.16 -0.16 -0.36 7 16 -0.20 -0.09 0.10 -0.07 -0.14 -0.07 -0.12 0.21 0.36 8 7 0.04 0.00 0.00 0.00 -0.16 0.06 0.01 0.00 0.00 9 1 0.07 0.00 0.00 0.00 0.81 -0.35 -0.05 0.00 0.00 16 17 18 A A A Frequencies -- 456.3673 508.3536 724.5427 Red. masses -- 17.6926 1.4011 6.2357 Frc consts -- 2.1711 0.2133 1.9287 IR Inten -- 8.6093 82.6134 3.8579 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.27 0.38 0.00 0.01 -0.02 0.00 0.00 0.00 2 16 -0.26 0.06 -0.27 0.00 0.00 0.02 0.00 0.00 0.00 3 16 0.00 0.09 0.08 0.02 0.01 -0.04 -0.01 0.01 -0.01 4 16 0.02 -0.01 0.01 0.00 -0.01 0.04 0.15 0.04 0.11 5 16 -0.02 -0.01 0.01 0.00 -0.01 0.04 -0.15 0.04 0.11 6 16 0.00 0.09 0.08 -0.02 0.01 -0.04 0.01 0.01 -0.01 7 16 0.26 0.06 -0.27 0.00 0.00 0.02 0.00 0.00 0.00 8 7 0.00 -0.07 -0.02 0.00 -0.07 -0.04 0.00 -0.16 -0.45 9 1 0.00 0.60 -0.31 0.00 0.89 -0.45 0.00 -0.82 -0.18 19 20 21 A A A Frequencies -- 792.0296 1340.2587 3563.3112 Red. masses -- 9.8883 1.0820 1.0768 Frc consts -- 3.6547 1.1451 8.0555 IR Inten -- 56.2712 0.4145 45.1470 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.16 0.03 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 5 16 0.16 -0.03 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 6 16 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.72 0.00 0.00 -0.07 0.00 0.00 0.00 0.03 0.07 9 1 -0.64 0.00 0.00 1.00 0.00 0.00 0.00 -0.39 -0.92 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 16 and mass 31.97207 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 238.81540 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2503.025852543.146394654.47560 X 1.00000 0.00019 0.00000 Y -0.00019 0.99998 0.00557 Z 0.00000 -0.00557 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03460 0.03406 0.01861 Rotational constants (GHZ): 0.72102 0.70965 0.38774 Zero-point vibrational energy 68727.1 (Joules/Mol) 16.42617 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.45 120.02 216.03 220.18 290.29 (Kelvin) 298.49 361.01 369.57 389.20 512.90 546.46 572.97 611.64 638.91 644.65 656.61 731.41 1042.45 1139.55 1928.33 5126.80 Zero-point correction= 0.026177 (Hartree/Particle) Thermal correction to Energy= 0.036844 Thermal correction to Enthalpy= 0.037788 Thermal correction to Gibbs Free Energy= -0.011549 Sum of electronic and zero-point Energies= -2842.656949 Sum of electronic and thermal Energies= -2842.646282 Sum of electronic and thermal Enthalpies= -2842.645338 Sum of electronic and thermal Free Energies= -2842.694675 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.120 35.452 103.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.313 Rotational 0.889 2.981 31.761 Vibrational 21.343 29.491 29.765 Vibration 1 0.600 1.963 3.902 Vibration 2 0.600 1.961 3.809 Vibration 3 0.618 1.903 2.670 Vibration 4 0.619 1.899 2.634 Vibration 5 0.639 1.837 2.117 Vibration 6 0.641 1.829 2.066 Vibration 7 0.663 1.761 1.724 Vibration 8 0.666 1.751 1.683 Vibration 9 0.674 1.728 1.593 Vibration 10 0.732 1.562 1.137 Vibration 11 0.750 1.513 1.040 Vibration 12 0.765 1.474 0.969 Vibration 13 0.787 1.416 0.875 Vibration 14 0.804 1.374 0.814 Vibration 15 0.807 1.365 0.802 Vibration 16 0.815 1.347 0.777 Vibration 17 0.864 1.231 0.638 Q Log10(Q) Ln(Q) Total Bot 0.205117D+06 5.312002 12.231337 Total V=0 0.225142D+18 17.352457 39.955509 Vib (Bot) 0.725694D-09 -9.139247 -21.043893 Vib (Bot) 1 0.258911D+01 0.413150 0.951312 Vib (Bot) 2 0.246755D+01 0.392266 0.903226 Vib (Bot) 3 0.135039D+01 0.130461 0.300397 Vib (Bot) 4 0.132386D+01 0.121841 0.280549 Vib (Bot) 5 0.987615D+00 -0.005412 -0.012463 Vib (Bot) 6 0.958327D+00 -0.018486 -0.042566 Vib (Bot) 7 0.777493D+00 -0.109304 -0.251681 Vib (Bot) 8 0.757330D+00 -0.120715 -0.277956 Vib (Bot) 9 0.714255D+00 -0.146147 -0.336516 Vib (Bot) 10 0.515362D+00 -0.287887 -0.662885 Vib (Bot) 11 0.476105D+00 -0.322297 -0.742116 Vib (Bot) 12 0.448141D+00 -0.348586 -0.802648 Vib (Bot) 13 0.411425D+00 -0.385710 -0.888129 Vib (Bot) 14 0.388032D+00 -0.411133 -0.946668 Vib (Bot) 15 0.383342D+00 -0.416414 -0.958828 Vib (Bot) 16 0.373818D+00 -0.427340 -0.983987 Vib (Bot) 17 0.320900D+00 -0.493630 -1.136626 Vib (V=0) 0.796541D+03 2.901208 6.680279 Vib (V=0) 1 0.313694D+01 0.496507 1.143249 Vib (V=0) 2 0.301770D+01 0.479676 1.104494 Vib (V=0) 3 0.193999D+01 0.287799 0.662682 Vib (V=0) 4 0.191513D+01 0.282198 0.649786 Vib (V=0) 5 0.160697D+01 0.206008 0.474351 Vib (V=0) 6 0.158092D+01 0.198910 0.458008 Vib (V=0) 7 0.142439D+01 0.153629 0.353743 Vib (V=0) 8 0.140750D+01 0.148447 0.341812 Vib (V=0) 9 0.137187D+01 0.137313 0.316176 Vib (V=0) 10 0.121805D+01 0.085666 0.197253 Vib (V=0) 11 0.119042D+01 0.075699 0.174304 Vib (V=0) 12 0.117144D+01 0.068720 0.158233 Vib (V=0) 13 0.114751D+01 0.059757 0.137595 Vib (V=0) 14 0.113290D+01 0.054193 0.124785 Vib (V=0) 15 0.113004D+01 0.053094 0.122254 Vib (V=0) 16 0.112429D+01 0.050879 0.117153 Vib (V=0) 17 0.109412D+01 0.039064 0.089949 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.145060D+09 8.161549 18.792660 Rotational 0.194850D+07 6.289700 14.482570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000000384 -0.000000936 2 16 0.000000360 -0.000000121 -0.000001061 3 16 -0.000000101 0.000000376 0.000000101 4 16 -0.000000158 0.000000208 0.000000549 5 16 -0.000000672 0.000000833 0.000000485 6 16 -0.000000356 -0.000000648 -0.000000040 7 16 0.000000766 0.000000477 -0.000001127 8 7 0.000000829 -0.000000272 0.000001026 9 1 -0.000000044 -0.000000470 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001127 RMS 0.000000617 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 --- 0.00482 0.00701 0.01404 0.02249 0.02361 Eigenvalues --- 0.03864 0.04954 0.06067 0.07805 0.07827 Eigenvalues --- 0.09512 0.12187 0.17455 0.19155 0.21878 Eigenvalues --- 0.24130 0.24317 0.25552 0.31462 0.43487 Eigenvalues --- 1.00252 Angle between quadratic step and forces= 73.78 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000007 -0.000006 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00141 Y1 -4.44338 0.00000 0.00000 0.00001 0.00002 -4.44336 Z1 0.71494 0.00000 0.00000 0.00003 0.00002 0.71497 X2 -3.22382 0.00000 0.00000 0.00001 0.00001 -3.22381 Y2 -2.87830 0.00000 0.00000 0.00000 0.00000 -2.87830 Z2 -0.97256 0.00000 0.00000 0.00000 -0.00001 -0.97257 X3 -4.25781 0.00000 0.00000 -0.00002 -0.00002 -4.25783 Y3 0.35601 0.00000 0.00000 0.00001 0.00002 0.35603 Z3 1.11694 0.00000 0.00000 -0.00003 -0.00003 1.11690 X4 -2.86094 0.00000 0.00000 0.00000 0.00000 -2.86094 Y4 3.61519 0.00000 0.00000 0.00001 0.00002 3.61521 Z4 -0.68761 0.00000 0.00000 0.00000 0.00000 -0.68761 X5 2.86323 0.00000 0.00000 -0.00001 -0.00001 2.86322 Y5 3.61338 0.00000 0.00000 0.00001 0.00002 3.61340 Z5 -0.68761 0.00000 0.00000 -0.00001 -0.00002 -0.68762 X6 4.25804 0.00000 0.00000 0.00001 0.00001 4.25806 Y6 0.35332 0.00000 0.00000 0.00000 0.00001 0.35333 Z6 1.11693 0.00000 0.00000 -0.00003 -0.00004 1.11690 X7 3.22198 0.00000 0.00000 0.00001 0.00001 3.22199 Y7 -2.88034 0.00000 0.00000 -0.00001 -0.00001 -2.88034 Z7 -0.97257 0.00000 0.00000 0.00001 0.00000 -0.97257 X8 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 Y8 4.43529 0.00000 0.00000 -0.00002 -0.00001 4.43529 Z8 0.52196 0.00000 0.00000 0.00003 0.00002 0.52198 X9 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Y9 5.17885 0.00000 0.00000 -0.00008 -0.00007 5.17877 Z9 2.29072 0.00000 0.00000 0.00006 0.00005 2.29078 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-5.559366D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-19-2\Freq\RB3LYP\6-31G(d,p)\H1N1S7\SCAN-USER-1\19-Nov- 2013\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=co nver=9\\S7NH Frequency\\0,1\S,-0.000742,-2.351337,0.378332\S,-1.705972 ,-1.523133,-0.514655\S,-2.253137,0.188392,0.591057\S,-1.513943,1.91307 5,-0.363868\S,1.515157,1.912119,-0.363865\S,2.253259,0.186971,0.591056 \S,1.705,-1.524208,-0.51466\N,0.000742,2.347057,0.276207\H,0.000866,2. 740527,1.212199\\Version=ES64L-G09RevD.01\State=1-A\HF=-2842.683126\RM SD=3.087e-10\RMSF=6.166e-07\ZeroPoint=0.0261768\Thermal=0.0368442\Dipo le=0.0001911,0.5966743,0.3874631\DipoleDeriv=0.1890625,-0.0001231,-0.0 000535,-0.0001136,-0.1788678,-0.1692387,-0.0000108,-0.0305344,-0.01367 45,-0.0410314,-0.1604362,0.0996401,-0.1428473,-0.0322692,0.1095379,-0. 012932,0.0089823,-0.0111565,-0.2356624,0.0202051,-0.1481076,-0.0297196 ,0.110816,0.0660559,0.001574,0.0252757,-0.0647545,0.5406596,0.2782265, 0.1430587,0.3244017,0.1846546,-0.1706694,0.3471923,-0.0117014,0.142745 9,0.5402798,-0.2784428,-0.1431669,-0.3246299,0.1850311,-0.1705815,-0.3 471963,-0.0114841,0.1427469,-0.2356571,-0.0199921,0.1481491,0.029947,0 .1108089,0.0659636,-0.0015567,0.0252725,-0.0647569,-0.0408391,0.160452 ,-0.0995705,0.1428463,-0.0324542,0.1096014,0.0129354,0.0089712,-0.0111 549,-0.6598461,-0.0000137,0.0000555,-0.0000095,-0.6842702,0.1740839,-0 .0000069,-0.0180055,-0.285199,-0.0569656,0.0001243,-0.000005,0.000125, 0.3365509,-0.014753,0.000001,0.0032237,0.1652034\Polar=153.1333838,0.0 041748,165.6516355,-0.0001922,-0.7357552,79.9849197\PG=C01 [X(H1N1S7)] \NImag=0\\0.12374704,-0.00001214,0.07968922,-0.00001581,-0.04541973,0. 07982475,-0.05214227,0.02554682,-0.04070698,0.09345762,0.01520371,-0.0 2666486,0.01990634,-0.02820746,0.09324523,-0.03900614,0.02098992,-0.05 065829,0.03380444,0.02766784,0.08879873,-0.01037373,0.00871371,0.00436 867,-0.01711677,0.01517578,0.01426653,0.05942545,0.01930862,-0.0132040 8,0.00422964,0.00439116,-0.04598451,-0.03889285,0.00090761,0.11538507, 0.00924767,0.00171324,0.01173954,0.00955987,-0.04135148,-0.06042566,-0 .03845097,0.00289496,0.09407815,0.00185232,0.00455401,-0.00058678,0.00 067182,-0.00436404,-0.00771255,-0.02176030,-0.00677437,0.01487746,0.19 834293,-0.00135794,-0.00172410,-0.00114481,0.00462710,-0.02488245,-0.0 0390994,-0.01493822,-0.05091982,0.04029005,0.03783241,0.10731326,0.001 83377,-0.00063411,-0.00155068,-0.00504321,0.00317469,0.01394186,0.0110 1571,0.03824209,-0.05596427,0.06805789,-0.02104053,0.11639248,0.001850 23,-0.00455632,0.00058603,0.00114012,0.00248309,0.00090702,0.00154660, 0.00409273,-0.00167620,-0.05425122,-0.00630097,-0.00819485,0.19829255, 0.00135559,-0.00172212,-0.00114525,0.00188594,0.00048849,0.00027611,-0 .00545297,0.00129354,0.00255559,0.00633510,0.00002706,0.00728864,-0.03 788880,0.10736178,-0.00183415,-0.00063302,-0.00155069,-0.00084369,-0.0 0112956,-0.00014371,-0.00077409,-0.00131481,-0.00016675,0.00819921,0.0 0728357,0.01328959,-0.06806968,-0.02099915,0.11639255,-0.01039155,-0.0 0871524,-0.00436577,-0.00069744,-0.00417033,-0.00008775,0.00213418,-0. 00025822,-0.00094169,0.00154739,0.00545284,0.00077327,-0.02174663,0.01 492000,-0.01099169,0.05942421,-0.01931033,-0.01318627,0.00423259,0.001 66596,0.00115458,0.00199558,0.00025659,-0.00035276,-0.00057634,-0.0040 9297,0.00129266,-0.00131531,0.00675650,-0.05093517,0.03825013,-0.00087 353,0.11538591,-0.00924653,0.00171931,0.01173968,0.00104102,-0.0014755 5,-0.00080062,0.00094138,-0.00057697,-0.00016175,0.00167774,0.00255448 ,-0.00016676,-0.01485225,0.04030021,-0.05596460,0.03845309,0.00286849, 0.09407780,-0.05217090,-0.02553279,0.04072080,-0.02769845,0.00568402,- 0.00356492,-0.00069597,-0.00166468,-0.00104194,0.00113732,-0.00188624, 0.00084302,0.00067191,-0.00464332,0.00504501,-0.01712910,-0.00440895,- 0.00958593,0.09349603,-0.01518939,-0.02664065,0.01988138,-0.00566426,0 .00407891,-0.00749225,0.00417133,0.00115303,-0.00147479,-0.00248330,0. 00049128,-0.00113007,0.00434770,-0.02488229,0.00317146,-0.01519347,-0. 04597003,-0.04134427,0.02820921,0.09320925,0.03902078,0.02096605,-0.05 065960,0.00356054,-0.00749445,0.01118321,0.00008894,0.00199557,-0.0008 0059,-0.00090677,0.00027666,-0.00014370,0.00771009,-0.00391472,0.01394 183,-0.01429124,-0.03888280,-0.06042524,-0.03378853,0.02768734,0.08879 966,-0.00196992,0.00000180,-0.00000014,0.00276184,-0.00116858,0.001708 25,-0.01466450,-0.02026571,0.00786442,-0.11793848,-0.01317920,-0.04432 160,-0.11791320,0.01323362,0.04430616,-0.01464482,0.02027067,-0.007865 04,0.00276477,0.00116677,-0.00170882,0.30877039,0.00000174,0.00337126, -0.00045576,-0.00354090,0.00013015,-0.00081537,-0.01058182,-0.00710663 ,-0.00081680,-0.02316472,-0.03018547,-0.02295924,0.02321891,-0.0302075 0,-0.02298665,0.01058697,-0.00712629,-0.00081165,0.00353915,0.00012688 ,-0.00081440,-0.00005164,0.14277677,0.00000038,0.00122355,0.00082289,- 0.00152975,-0.00038130,-0.00143968,0.00791631,-0.00643135,0.00930214,- 0.08263908,-0.02580319,-0.08185508,0.08262180,-0.02585459,-0.08185482, -0.00792060,-0.00642644,0.00930230,0.00152956,-0.00038233,-0.00143973, 0.00006876,0.21454133,0.52665240,-0.00040122,0.00000015,-0.00000003,-0 .00037646,-0.00063618,-0.00031488,0.00150504,0.00026285,0.00056138,-0. 00960178,-0.01024979,-0.02496401,-0.00959036,0.01025484,0.02496293,0.0 0150377,-0.00026393,-0.00056348,-0.00037562,0.00063543,0.00031501,-0.0 4716609,-0.00000769,-0.00004738,0.06450273,0.00000015,0.00008159,-0.00 008441,-0.00070436,-0.00156554,0.00018096,0.00174801,-0.00026384,-0.00 323444,-0.00784212,-0.00141242,-0.00162616,0.00784715,-0.00142379,-0.0 0164196,-0.00174902,-0.00026265,-0.00323406,0.00070360,-0.00156639,0.0 0018075,-0.00000773,-0.07177915,-0.15048569,0.00000432,0.07819219,0.00 000003,0.00007479,0.00029241,0.00015776,0.00108346,-0.00045584,0.00062 751,-0.00014628,0.00239918,-0.00096714,0.00149372,-0.00394344,0.000968 06,0.00149316,-0.00394340,-0.00062761,-0.00014590,0.00239919,-0.000157 08,0.00108352,-0.00045583,-0.00005199,-0.16488147,-0.37949043,0.000050 46,0.15994500,0.38319817\\0.00000062,0.00000038,0.00000094,-0.00000036 ,0.00000012,0.00000106,0.00000010,-0.00000038,-0.00000010,0.00000016,- 0.00000021,-0.00000055,0.00000067,-0.00000083,-0.00000048,0.00000036,0 .00000065,0.00000004,-0.00000077,-0.00000048,0.00000113,-0.00000083,0. 00000027,-0.00000103,0.00000004,0.00000047,-0.00000100\\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 9 minutes 28.9 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:39:29 2013.