Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66674/Gau-21990.inp -scrdir=/home/scan-user-1/run/66674/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21991. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974719.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21944 0.67703 -0.00002 C 0. 1.37521 -0.00001 C 1.21944 0.67703 -0.00002 C 1.27768 -0.72057 -0.00003 C -1.27768 -0.72057 -0.00003 H -2.14197 1.27041 0.00008 H -0.00001 2.46672 0.00011 H 2.14197 1.27042 0.00008 H 2.2826 -1.16007 0.00008 H 0.00001 -2.75137 0.00008 H -2.28259 -1.16008 0.00008 B 0. -1.53296 0.00001 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 -1.219441 0.677027 -0.000016 2 6 0 -0.000003 1.375209 -0.000009 3 6 0 1.219437 0.677032 -0.000016 4 6 0 1.277683 -0.720567 -0.000026 5 6 0 -1.277680 -0.720573 -0.000027 6 1 0 -2.141973 1.270407 0.000081 7 1 0 -0.000005 2.466716 0.000107 8 1 0 2.141967 1.270416 0.000081 9 1 0 2.282598 -1.160070 0.000080 10 1 0 0.000006 -2.751374 0.000079 11 1 0 -2.282593 -1.160080 0.000080 12 5 0 0.000003 -1.532956 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405164 0.000000 3 C 2.438878 1.405164 0.000000 4 C 2.861625 2.454538 1.398812 0.000000 5 C 1.398813 2.454539 2.861624 2.555363 0.000000 6 H 1.096889 2.144532 3.413381 3.957022 2.170485 7 H 2.165643 1.091507 2.165643 3.433840 3.433841 8 H 3.413382 2.144532 1.096889 2.170484 3.957022 9 H 3.954643 3.411438 2.122559 1.096821 3.587302 10 H 3.638816 4.126583 3.638816 2.399299 2.399299 11 H 2.122558 3.411438 3.954642 3.587302 1.096821 12 B 2.524098 2.908165 2.524097 1.514081 1.514081 6 7 8 9 10 6 H 0.000000 7 H 2.453402 0.000000 8 H 4.283940 2.453401 0.000000 9 H 5.048173 4.285307 2.434551 0.000000 10 H 4.556621 5.218090 4.556621 2.782530 0.000000 11 H 2.434552 4.285307 5.048172 4.565191 2.782530 12 B 3.528017 3.999672 3.528017 2.312852 1.218418 11 12 11 H 0.000000 12 B 2.312851 0.000000 Stoichiometry C5H6B(1-) Framework group CS[SG(CH2B),X(C4H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000023 0.677029 1.219439 2 6 0 -0.000023 1.375209 0.000000 3 6 0 -0.000023 0.677029 -1.219439 4 6 0 -0.000019 -0.720570 -1.277682 5 6 0 -0.000019 -0.720570 1.277682 6 1 0 0.000068 1.270411 2.141970 7 1 0 0.000082 2.466716 0.000000 8 1 0 0.000068 1.270411 -2.141970 9 1 0 0.000092 -1.160075 -2.282596 10 1 0 0.000106 -2.751374 0.000000 11 1 0 0.000092 -1.160075 2.282596 12 5 0 0.000027 -1.532956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096176 5.3412579 2.7120658 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725002247 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 70 50 NBsUse= 120 1.00D-06 NBFU= 70 50 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462931. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020530557 A.U. after 13 cycles Convg = 0.8036D-08 -V/T = 2.0096 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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 canonical form, NReq=27181245. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 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 1.75D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.64D-01 9.71D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 5.38D-04 4.57D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.05D-06 1.66D-04. 27 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 9.74D-10 6.15D-06. 8 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 1.08D-12 1.59D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 9.95D-16 5.87D-09. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51955 -0.46083 -0.36648 Alpha occ. eigenvalues -- -0.32170 -0.28948 -0.20937 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09170 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21473 0.23248 0.26834 0.31518 0.33509 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48961 0.50923 0.51674 0.61209 0.61783 Alpha virt. eigenvalues -- 0.67921 0.69083 0.73808 0.76095 0.78831 Alpha virt. eigenvalues -- 0.80229 0.80420 0.81754 0.82591 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98930 1.00625 Alpha virt. eigenvalues -- 1.01164 1.03236 1.03481 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16334 1.18822 1.26626 1.28280 Alpha virt. eigenvalues -- 1.30649 1.39443 1.39747 1.40913 1.48824 Alpha virt. eigenvalues -- 1.55973 1.58321 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75574 1.84653 1.86831 2.00413 2.06990 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11661 2.11758 2.15269 Alpha virt. eigenvalues -- 2.18609 2.20394 2.28190 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48179 2.50356 2.52048 2.53014 2.53653 Alpha virt. eigenvalues -- 2.58797 2.59189 2.60334 2.66648 2.66850 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74839 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88086 2.91980 2.93106 3.13328 3.19471 Alpha virt. eigenvalues -- 3.24204 3.31692 3.41498 3.42256 3.50886 Alpha virt. eigenvalues -- 3.62024 3.66281 3.86816 4.07556 4.38385 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860462 0.528423 -0.039742 -0.031105 0.574376 0.322489 2 C 0.528423 4.990253 0.528423 -0.037432 -0.037432 -0.070276 3 C -0.039742 0.528423 4.860462 0.574376 -0.031105 0.007306 4 C -0.031105 -0.037432 0.574376 4.812642 -0.011745 0.000213 5 C 0.574376 -0.037432 -0.031105 -0.011745 4.812642 -0.052676 6 H 0.322489 -0.070276 0.007306 0.000213 -0.052676 0.836429 7 H -0.054935 0.340023 -0.054935 0.006203 0.006203 -0.009965 8 H 0.007306 -0.070276 0.322489 -0.052676 0.000213 -0.000270 9 H 0.000828 0.008780 -0.043543 0.310664 0.003114 0.000018 10 H 0.001129 0.001589 0.001129 -0.026253 -0.026253 -0.000189 11 H -0.043543 0.008780 0.000828 0.003114 0.310664 -0.016109 12 B -0.017400 -0.078084 -0.017400 0.559759 0.559759 0.009122 7 8 9 10 11 12 1 C -0.054935 0.007306 0.000828 0.001129 -0.043543 -0.017400 2 C 0.340023 -0.070276 0.008780 0.001589 0.008780 -0.078084 3 C -0.054935 0.322489 -0.043543 0.001129 0.000828 -0.017400 4 C 0.006203 -0.052676 0.310664 -0.026253 0.003114 0.559759 5 C 0.006203 0.000213 0.003114 -0.026253 0.310664 0.559759 6 H -0.009965 -0.000270 0.000018 -0.000189 -0.016109 0.009122 7 H 0.803742 -0.009965 -0.000283 0.000012 -0.000283 0.000674 8 H -0.009965 0.836429 -0.016109 -0.000189 0.000018 0.009122 9 H -0.000283 -0.016109 0.840724 -0.002388 -0.000154 -0.060617 10 H 0.000012 -0.000189 -0.002388 0.957574 -0.002388 0.320852 11 H -0.000283 0.000018 -0.000154 -0.002388 0.840724 -0.060617 12 B 0.000674 0.009122 -0.060617 0.320852 -0.060617 3.844595 Mulliken atomic charges: 1 1 C -0.108289 2 C -0.112769 3 C -0.108289 4 C -0.107760 5 C -0.107760 6 H -0.026092 7 H -0.026491 8 H -0.026092 9 H -0.041034 10 H -0.224625 11 H -0.041034 12 B -0.069764 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134382 2 C -0.139260 3 C -0.134382 4 C -0.148794 5 C -0.148794 12 B -0.294389 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C 0.134997 2 C -0.261459 3 C 0.134997 4 C -0.221450 5 C -0.221450 6 H -0.095704 7 H -0.072751 8 H -0.095704 9 H -0.093163 10 H -0.278438 11 H -0.093163 12 B 0.163286 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039294 2 C -0.334210 3 C 0.039294 4 C -0.314613 5 C -0.314613 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115152 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8880 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 2.8452 Z= 0.0000 Tot= 2.8452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -49.9592 ZZ= -43.8545 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2892 YY= -4.6970 ZZ= 1.4078 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 28.3819 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.6203 XXZ= 0.0000 XZZ= 0.0008 YZZ= 4.6396 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1657 YYYY= -431.1170 ZZZZ= -364.7234 XXXY= 0.0020 XXXZ= 0.0000 YYYX= 0.0047 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.2487 XXZZ= -70.9367 YYZZ= -124.8740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 1.883725002247D+02 E-N=-8.921768399419D+02 KE= 2.169337124511D+02 Symmetry A' KE= 1.377309342151D+02 Symmetry A" KE= 7.920277823604D+01 Exact polarizability: 26.845 0.000 86.203 0.000 0.000 83.369 Approx polarizability: 40.288 -0.001 142.531 0.000 0.000 136.482 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 --- -13.0236 -0.0002 0.0003 0.0006 14.4488 18.0061 Low frequencies --- 371.3835 404.1291 565.1604 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 -- 371.3835 404.1290 565.1604 Red. masses -- 2.6859 3.2192 5.7631 Frc consts -- 0.2183 0.3098 1.0846 IR Inten -- 2.3063 0.0000 0.1569 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 0.21 0.23 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 3 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 -0.21 0.23 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.21 -0.22 5 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 0.21 -0.22 6 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.08 0.31 7 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 8 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 -0.08 0.31 9 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 0.06 -0.34 10 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 11 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.06 -0.34 12 5 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 4 5 6 A' A' A' Frequencies -- 568.4943 607.3290 710.5770 Red. masses -- 6.2900 1.4155 2.2953 Frc consts -- 1.1977 0.3076 0.6828 IR Inten -- 0.0906 11.4026 3.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.20 -0.05 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.32 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.03 0.20 -0.05 0.00 0.00 0.18 0.00 0.00 4 6 0.00 -0.01 0.29 0.10 0.00 0.00 -0.09 0.00 0.00 5 6 0.00 -0.01 -0.29 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 -0.24 -0.02 -0.45 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.32 0.00 -0.27 0.00 0.00 -0.58 0.00 0.00 8 1 0.00 -0.24 0.02 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.21 0.18 -0.31 0.00 0.00 -0.50 0.00 0.00 10 1 0.00 -0.37 0.00 -0.54 0.00 0.00 -0.18 0.00 0.00 11 1 0.00 0.21 -0.18 -0.31 0.00 0.00 -0.50 0.00 0.00 12 5 0.00 -0.39 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 7 8 9 A' A" A' Frequencies -- 756.5336 813.9202 873.2324 Red. masses -- 1.2410 1.2463 1.4382 Frc consts -- 0.4185 0.4865 0.6462 IR Inten -- 7.3502 0.0000 27.8016 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 0.56 0.00 0.00 -0.29 0.00 0.00 10 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 11 1 0.28 0.00 0.00 -0.56 0.00 0.00 -0.29 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A' A" A' Frequencies -- 905.9523 917.1241 950.6849 Red. masses -- 3.5343 1.2944 6.0015 Frc consts -- 1.7091 0.6414 3.1958 IR Inten -- 0.1167 0.8724 0.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 -0.06 -0.04 0.00 0.18 0.31 2 6 0.00 -0.13 0.00 0.00 0.00 0.03 0.00 -0.22 0.00 3 6 0.00 -0.06 0.02 0.00 0.06 -0.04 0.00 0.18 -0.31 4 6 0.00 0.04 0.25 0.00 0.00 -0.06 0.00 0.09 0.13 5 6 0.00 0.04 -0.25 0.00 0.00 -0.06 0.00 0.09 -0.13 6 1 0.00 -0.17 0.04 0.00 -0.12 0.00 0.00 0.26 0.25 7 1 0.00 -0.14 0.00 0.00 0.00 0.19 0.00 -0.20 0.00 8 1 0.00 -0.17 -0.04 0.00 0.12 0.00 0.00 0.26 -0.25 9 1 0.00 -0.33 0.43 0.00 0.08 -0.10 0.00 -0.15 0.21 10 1 0.00 0.30 0.00 0.00 0.00 0.94 0.00 -0.32 0.00 11 1 0.00 -0.33 -0.43 0.00 -0.08 -0.10 0.00 -0.15 -0.21 12 5 0.00 0.28 0.00 0.00 0.00 0.10 0.00 -0.32 0.00 13 14 15 A" A' A' Frequencies -- 951.0059 960.2172 1012.3668 Red. masses -- 1.3070 1.1660 2.3549 Frc consts -- 0.6965 0.6334 1.4220 IR Inten -- 0.0000 1.7762 3.9242 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 0.00 0.13 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.25 0.00 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.13 4 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 -0.02 5 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.02 6 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.25 0.31 7 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.26 0.00 8 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.25 -0.31 9 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.48 0.14 10 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.05 0.00 11 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.48 -0.14 12 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 16 17 18 A" A" A' Frequencies -- 1084.5997 1174.9961 1179.7923 Red. masses -- 1.3618 1.0797 1.1584 Frc consts -- 0.9438 0.8782 0.9500 IR Inten -- 3.3142 0.9296 1.0064 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 0.00 0.09 0.00 0.00 0.05 0.00 0.01 0.00 3 6 0.00 0.04 -0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.08 -0.04 0.00 -0.02 0.00 0.00 -0.04 -0.01 5 6 0.00 0.08 -0.04 0.00 0.02 0.00 0.00 -0.04 0.01 6 1 0.00 -0.24 0.08 0.00 0.37 -0.24 0.00 0.45 -0.31 7 1 0.00 0.00 0.43 0.00 0.00 0.72 0.00 0.01 0.00 8 1 0.00 0.24 0.08 0.00 -0.37 -0.24 0.00 0.45 0.31 9 1 0.00 -0.52 0.15 0.00 0.18 -0.08 0.00 -0.42 0.15 10 1 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 -0.02 0.00 11 1 0.00 0.52 0.15 0.00 -0.18 -0.08 0.00 -0.42 -0.15 12 5 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 19 20 21 A" A" A' Frequencies -- 1227.3596 1333.0972 1448.7408 Red. masses -- 2.3709 2.2910 1.9952 Frc consts -- 2.1043 2.3988 2.4673 IR Inten -- 1.3863 30.6503 9.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 0.00 0.09 -0.02 0.00 -0.01 -0.08 2 6 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 -0.04 0.00 3 6 0.00 0.06 0.04 0.00 -0.09 -0.02 0.00 -0.01 0.08 4 6 0.00 -0.02 0.09 0.00 0.17 -0.08 0.00 0.15 -0.09 5 6 0.00 0.02 0.09 0.00 -0.17 -0.08 0.00 0.15 0.09 6 1 0.00 0.21 -0.12 0.00 0.35 -0.18 0.00 -0.38 0.15 7 1 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 -0.06 0.00 8 1 0.00 -0.21 -0.12 0.00 -0.35 -0.18 0.00 -0.38 -0.15 9 1 0.00 -0.35 0.24 0.00 -0.43 0.19 0.00 -0.49 0.19 10 1 0.00 0.00 0.62 0.00 0.00 0.16 0.00 -0.13 0.00 11 1 0.00 0.35 0.24 0.00 0.43 0.19 0.00 -0.49 -0.19 12 5 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 -0.10 0.00 22 23 24 A" A" A' Frequencies -- 1463.2193 1564.4667 1592.2753 Red. masses -- 2.0578 4.1933 4.2829 Frc consts -- 2.5958 6.0470 6.3976 IR Inten -- 13.8613 7.2886 40.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.05 0.00 0.04 -0.20 0.00 0.29 -0.13 2 6 0.00 0.00 0.05 0.00 0.00 0.38 0.00 -0.17 0.00 3 6 0.00 0.17 0.05 0.00 -0.04 -0.20 0.00 0.29 0.13 4 6 0.00 -0.09 -0.04 0.00 -0.09 0.12 0.00 -0.19 -0.01 5 6 0.00 0.09 -0.04 0.00 0.09 0.12 0.00 -0.19 0.01 6 1 0.00 0.40 -0.33 0.00 -0.21 -0.06 0.00 -0.46 0.34 7 1 0.00 0.00 -0.56 0.00 0.00 -0.63 0.00 -0.18 0.00 8 1 0.00 -0.40 -0.33 0.00 0.21 -0.06 0.00 -0.46 -0.34 9 1 0.00 -0.03 -0.09 0.00 0.32 -0.07 0.00 -0.02 -0.09 10 1 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.05 0.00 11 1 0.00 0.03 -0.09 0.00 -0.32 -0.07 0.00 -0.02 0.09 12 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.06 0.00 25 26 27 A' A' A" Frequencies -- 2447.4403 3028.3595 3030.5579 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8637 5.8298 5.8576 IR Inten -- 368.1683 108.1548 0.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 0.04 6 1 0.00 0.00 0.01 0.00 0.28 0.45 0.00 0.27 0.43 7 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.28 -0.45 0.00 -0.27 0.43 9 1 0.00 -0.02 -0.02 0.00 0.18 0.41 0.00 -0.20 -0.45 10 1 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.02 0.00 0.18 -0.41 0.00 0.20 -0.45 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A" A' A' Frequencies -- 3060.6540 3062.2226 3117.1138 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0312 6.0141 6.2556 IR Inten -- 379.7047 10.0247 112.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 3 6 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 4 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.00 0.01 5 6 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 0.00 -0.01 6 1 0.00 -0.26 -0.41 0.00 -0.22 -0.34 0.00 0.12 0.19 7 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 0.94 0.00 8 1 0.00 0.26 -0.41 0.00 -0.22 0.34 0.00 0.12 -0.19 9 1 0.00 -0.21 -0.46 0.00 0.22 0.49 0.00 -0.04 -0.08 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 11 1 0.00 0.21 -0.46 0.00 0.22 -0.49 0.00 -0.04 0.08 12 5 0.00 0.00 0.00 0.00 -0.01 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 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 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.56197 337.88693 665.44890 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50962 5.34126 2.71207 Zero-point vibrational energy 246329.1 (Joules/Mol) 58.87406 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.34 581.45 813.14 817.94 873.81 (Kelvin) 1022.36 1088.48 1171.05 1256.39 1303.46 1319.54 1367.82 1368.28 1381.54 1456.57 1560.50 1690.56 1697.46 1765.89 1918.03 2084.41 2105.24 2250.92 2290.93 3521.32 4357.13 4360.29 4403.59 4405.85 4484.83 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099469 Thermal correction to Gibbs Free Energy= 0.066176 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.825 18.845 70.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.884 5.328 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.948 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.099 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.364239D-30 -30.438614 -70.087498 Total V=0 0.520382D+13 12.716322 29.280414 Vib (Bot) 0.141021D-42 -42.850717 -98.667422 Vib (Bot) 1 0.489755D+00 -0.310021 -0.713850 Vib (Bot) 2 0.439701D+00 -0.356842 -0.821659 Vib (Bot) 3 0.273622D+00 -0.562849 -1.296007 Vib (Bot) 4 0.271127D+00 -0.566827 -1.305167 Vib (Bot) 5 0.244008D+00 -0.612596 -1.410554 Vib (V=0) 0.201474D+01 0.304219 0.700490 Vib (V=0) 1 0.119990D+01 0.079145 0.182238 Vib (V=0) 2 0.116584D+01 0.066637 0.153438 Vib (V=0) 3 0.106997D+01 0.029373 0.067633 Vib (V=0) 4 0.106878D+01 0.028888 0.066517 Vib (V=0) 5 0.105636D+01 0.023813 0.054832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971485D+05 4.987436 11.483996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015433 -0.000017121 0.000004245 2 6 0.000000000 0.000017980 0.000001004 3 6 -0.000015433 -0.000017121 0.000004245 4 6 0.000009148 0.000002154 0.000005790 5 6 -0.000009148 0.000002154 0.000005790 6 1 -0.000005225 0.000007028 -0.000002862 7 1 0.000000000 -0.000006199 -0.000003253 8 1 0.000005225 0.000007028 -0.000002862 9 1 -0.000006200 -0.000001537 -0.000003373 10 1 0.000000000 -0.000010460 -0.000000362 11 1 0.000006200 -0.000001537 -0.000003373 12 5 0.000000000 0.000017631 -0.000004989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017980 RMS 0.000008224 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 --- 0.01111 0.01510 0.02380 0.02972 0.03438 Eigenvalues --- 0.04727 0.05127 0.05612 0.05848 0.06293 Eigenvalues --- 0.06756 0.08440 0.09284 0.14856 0.15619 Eigenvalues --- 0.17157 0.17536 0.17887 0.24063 0.32176 Eigenvalues --- 0.35447 0.54276 0.56462 0.75539 0.76805 Eigenvalues --- 0.85751 0.98145 0.98616 1.12384 1.16774 Angle between quadratic step and forces= 67.56 degrees. ClnCor: largest displacement from symmetrization is 6.10D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.55D-15 for atom 7. TrRot= 0.000000 0.000002 0.000039 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.30441 0.00002 0.00000 0.00002 0.00002 -2.30439 Y1 1.27940 -0.00002 0.00000 -0.00002 -0.00001 1.27938 Z1 -0.00003 0.00000 0.00000 0.00006 0.00010 0.00007 X2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y2 2.59877 0.00002 0.00000 0.00002 0.00002 2.59879 Z2 -0.00002 0.00000 0.00000 0.00005 0.00009 0.00007 X3 2.30440 -0.00002 0.00000 -0.00002 -0.00002 2.30438 Y3 1.27941 -0.00002 0.00000 -0.00002 -0.00001 1.27939 Z3 -0.00003 0.00000 0.00000 0.00006 0.00010 0.00007 X4 2.41447 0.00001 0.00000 0.00001 0.00001 2.41448 Y4 -1.36167 0.00000 0.00000 0.00000 0.00000 -1.36167 Z4 -0.00005 0.00001 0.00000 0.00008 0.00011 0.00007 X5 -2.41447 -0.00001 0.00000 -0.00001 -0.00001 -2.41448 Y5 -1.36168 0.00000 0.00000 0.00000 0.00000 -1.36168 Z5 -0.00005 0.00001 0.00000 0.00008 0.00011 0.00007 X6 -4.04774 -0.00001 0.00000 0.00002 0.00002 -4.04772 Y6 2.40072 0.00001 0.00000 0.00004 0.00005 2.40077 Z6 0.00015 0.00000 0.00000 -0.00012 -0.00008 0.00007 X7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y7 4.66142 -0.00001 0.00000 0.00000 0.00000 4.66142 Z7 0.00020 0.00000 0.00000 -0.00017 -0.00013 0.00007 X8 4.04773 0.00001 0.00000 -0.00002 -0.00002 4.04771 Y8 2.40074 0.00001 0.00000 0.00004 0.00005 2.40078 Z8 0.00015 0.00000 0.00000 -0.00012 -0.00008 0.00007 X9 4.31349 -0.00001 0.00000 -0.00003 -0.00003 4.31345 Y9 -2.19221 0.00000 0.00000 -0.00006 -0.00006 -2.19227 Z9 0.00015 0.00000 0.00000 -0.00013 -0.00009 0.00006 X10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y10 -5.19934 -0.00001 0.00000 -0.00002 -0.00001 -5.19936 Z10 0.00015 0.00000 0.00000 -0.00013 -0.00009 0.00006 X11 -4.31348 0.00001 0.00000 0.00003 0.00003 -4.31344 Y11 -2.19223 0.00000 0.00000 -0.00006 -0.00006 -2.19229 Z11 0.00015 0.00000 0.00000 -0.00013 -0.00009 0.00006 X12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y12 -2.89687 0.00002 0.00000 0.00004 0.00004 -2.89683 Z12 0.00002 0.00000 0.00000 0.00000 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-3.590222D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\22- Nov-2012\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requ ired\\-1,1\C,-1.219441,0.677027,-0.000016\C,-0.0000030719,1.375209,-0. 000009\C,1.2194377524,0.6770320587,-0.000016\C,1.277683,-0.720567,-0.0 00026\C,-1.2776804498,-0.7205723003,-0.000026\H,-2.141973,1.270407,0.0 00081\H,-0.0000053359,2.466716,0.000107\H,2.1419672908,1.2704158857,0. 000081\H,2.282598,-1.16007,0.00008\H,0.0000054873,-2.751374,0.000079\H ,-2.2825936266,-1.160079469,0.00008\B,0.0000029601,-1.532956,0.000012\ \Version=EM64L-G09RevC.01\State=1-A'\HF=-219.0205306\RMSD=8.036e-09\RM SF=8.224e-06\ZeroPoint=0.0938218\Thermal=0.0985243\Dipole=-0.0000023,1 .1193754,0.0000847\DipoleDeriv=0.2921088,0.0048468,-0.0000215,0.179091 ,0.2775956,0.000012,-0.000029,0.0000083,-0.164712,-0.4435851,-0.000000 7,0.,-0.0000007,-0.1076909,0.0000454,0.,0.0000973,-0.2331006,0.2921095 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0000499\\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 4 minutes 5.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 13:25:58 2012.