Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69981/Gau-6665.inp -scrdir=/home/scan-user-1/run/69981/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6666. 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. 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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 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 23-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3690181.cx1b/rwf ------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=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=-5/1,2,3; 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; ----------------------- Pyridinium Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.41555 0.00014 0. C 0.71661 1.21179 -0.00001 C -0.66707 1.19015 0.00001 C -0.66682 -1.19027 -0.00001 C 0.71688 -1.21163 0.00001 H 2.50075 0.00029 0. H 1.23404 2.16377 -0.00001 H -1.28573 2.07934 0.00001 H -2.32595 -0.00025 -0.00001 H -1.28525 -2.07962 0.00001 H 1.23447 -2.16353 0.00002 N -1.30903 -0.00015 0. 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 1.415548 0.000141 -0.000002 2 6 0 0.716605 1.211786 -0.000008 3 6 0 -0.667065 1.190145 0.000013 4 6 0 -0.666822 -1.190270 -0.000011 5 6 0 0.716879 -1.211630 0.000008 6 1 0 2.500752 0.000285 0.000002 7 1 0 1.234038 2.163771 -0.000014 8 1 0 -1.285728 2.079338 0.000014 9 1 0 -2.325947 -0.000245 -0.000005 10 1 0 -1.285254 -2.079624 0.000006 11 1 0 1.234470 -2.163530 0.000019 12 7 0 -1.309028 -0.000146 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398622 1.383839 0.000000 4 C 2.398613 2.771957 2.380415 0.000000 5 C 1.398759 2.423416 2.771971 1.383866 0.000000 6 H 1.085204 2.156598 3.383908 3.383925 2.156604 7 H 2.171230 1.083519 2.135917 3.855238 3.414789 8 H 3.408805 2.182197 1.083240 3.327669 3.852390 9 H 3.741495 3.275079 2.041793 2.041777 3.275094 10 H 3.408776 3.852378 3.327694 1.083240 2.182189 11 H 2.171235 3.414812 3.855252 2.135918 1.083519 12 N 2.724576 2.360502 1.352372 1.352340 2.360507 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319710 2.521180 0.000000 9 H 4.826699 4.166108 2.325236 0.000000 10 H 4.319706 4.934900 4.158962 2.325265 0.000000 11 H 2.507103 4.327301 4.934909 4.166098 2.521121 12 N 3.809780 3.339120 2.079615 1.016919 2.079614 11 12 11 H 0.000000 12 N 3.339104 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 6 0 1.415548 0.000131 -0.000002 2 6 0 0.716613 1.211781 -0.000008 3 6 0 -0.667057 1.190150 0.000013 4 6 0 -0.666831 -1.190265 -0.000011 5 6 0 0.716870 -1.211635 0.000008 6 1 0 2.500752 0.000267 0.000002 7 1 0 1.234053 2.163762 -0.000014 8 1 0 -1.285713 2.079347 0.000014 9 1 0 -2.325947 -0.000229 -0.000005 10 1 0 -1.285269 -2.079615 0.000006 11 1 0 1.234455 -2.163539 0.000019 12 7 0 -1.309028 -0.000137 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831550 5.6655849 2.8618831 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 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 215.9891971912 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060851 A.U. after 12 cycles Convg = 0.7563D-08 -V/T = 2.0101 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=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.31D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 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 -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57741 -0.57432 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34489 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38783 0.39755 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45705 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76126 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22932 1.27445 Alpha virt. eigenvalues -- 1.49188 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91153 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 2.19605 2.20168 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26426 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61723 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32199 3.75443 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98239 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757756 0.514040 -0.034427 -0.034428 0.514060 0.381154 2 C 0.514040 4.781476 0.544366 -0.035861 -0.018849 -0.034068 3 C -0.034427 0.544366 4.712207 -0.053556 -0.035862 0.004485 4 C -0.034428 -0.035861 -0.053556 4.712207 0.544342 0.004485 5 C 0.514060 -0.018849 -0.035862 0.544342 4.781478 -0.034067 6 H 0.381154 -0.034068 0.004485 0.004485 -0.034067 0.496720 7 H -0.026765 0.384669 -0.034463 0.000292 0.003882 -0.004562 8 H 0.003233 -0.024923 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027774 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003086 0.382043 -0.024925 -0.000107 11 H -0.026764 0.003881 0.000292 -0.034464 0.384669 -0.004562 12 N -0.042677 -0.013209 0.360845 0.360861 -0.013208 -0.000012 7 8 9 10 11 12 1 C -0.026765 0.003233 -0.000052 0.003233 -0.026764 -0.042677 2 C 0.384669 -0.024923 0.003910 0.000146 0.003881 -0.013209 3 C -0.034463 0.382043 -0.027774 0.003086 0.000292 0.360845 4 C 0.000292 0.003086 -0.027776 0.382043 -0.034464 0.360861 5 C 0.003882 0.000146 0.003910 -0.024925 0.384669 -0.013208 6 H -0.004562 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487329 -0.003080 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003080 0.473722 -0.004808 -0.000135 0.000009 -0.040614 9 H -0.000105 -0.004808 0.358381 -0.004808 -0.000105 0.357165 10 H 0.000009 -0.000135 -0.004808 0.473721 -0.003081 -0.040612 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487329 0.003386 12 N 0.003386 -0.040614 0.357165 -0.040612 0.003386 6.537278 Mulliken atomic charges: 1 1 C -0.008362 2 C -0.105577 3 C 0.178759 4 C 0.178769 5 C -0.105574 6 H 0.190630 7 H 0.189519 8 H 0.211428 9 H 0.342049 10 H 0.211430 11 H 0.189518 12 N -0.472589 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182268 2 C 0.083942 3 C 0.390187 4 C 0.390199 5 C 0.083944 12 N -0.130540 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.203256 2 C -0.103695 3 C 0.165033 4 C 0.165060 5 C -0.103716 6 H 0.103539 7 H 0.112758 8 H 0.123627 9 H 0.299553 10 H 0.123627 11 H 0.112758 12 N -0.201799 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306795 2 C 0.009063 3 C 0.288660 4 C 0.288686 5 C 0.009042 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 N 0.097754 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7626 YY= -20.5250 ZZ= -35.4044 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7057 ZZ= -11.1738 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2132 YYY= -0.0016 ZZZ= 0.0000 XYY= -2.8395 XXY= -0.0002 XXZ= 0.0000 XZZ= -1.7583 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6018 YYYY= -204.3919 ZZZZ= -34.0053 XXXY= 0.0027 XXXZ= 0.0001 YYYX= 0.0014 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6985 XXZZ= -51.4849 YYZZ= -53.7607 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891971912D+02 E-N=-9.985016628654D+02 KE= 2.461911654058D+02 Exact polarizability: 62.429 0.000 64.526 0.000 0.000 20.227 Approx polarizability: 107.316 0.000 108.851 0.000 0.000 30.181 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 --- -9.5083 -5.2693 -0.0009 -0.0002 0.0009 3.9525 Low frequencies --- 391.9048 404.3496 620.1993 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 -- 391.9048 404.3496 620.1993 Red. masses -- 2.9461 2.7458 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9918 0.0000 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 -0.23 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 0.20 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 0.23 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 7 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 0.01 0.00 11 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1610 676.7761 747.7023 Red. masses -- 6.2042 1.7580 1.5814 Frc consts -- 1.5215 0.4744 0.5209 IR Inten -- 0.2818 89.5650 82.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 9 1 0.00 0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 10 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.2642 882.7237 991.9081 Red. masses -- 1.2253 1.2603 1.2779 Frc consts -- 0.5268 0.5786 0.7408 IR Inten -- 10.8971 0.0000 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 7 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 8 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 9 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 11 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6379 1022.4659 1047.8037 Red. masses -- 1.3863 6.1895 4.2369 Frc consts -- 0.8260 3.8125 2.7407 IR Inten -- 0.0000 3.6387 0.4386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.00 -0.10 0.18 0.32 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.08 -0.03 0.13 0.00 -0.17 0.19 0.00 4 6 0.00 0.00 -0.08 -0.03 -0.13 0.00 -0.17 -0.19 0.00 5 6 0.00 0.00 0.10 0.18 -0.32 0.00 -0.06 0.01 0.00 6 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 0.00 7 1 0.00 0.00 0.55 0.24 0.32 0.00 -0.25 0.11 0.00 8 1 0.00 0.00 -0.43 0.01 0.19 0.00 -0.45 0.02 0.00 9 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 10 1 0.00 0.00 0.43 0.01 -0.19 0.00 -0.45 -0.02 0.00 11 1 0.00 0.00 -0.55 0.24 -0.32 0.00 -0.25 -0.11 0.00 12 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.1352 1082.1544 1087.1615 Red. masses -- 1.3587 1.9506 1.7369 Frc consts -- 0.8861 1.3458 1.2095 IR Inten -- 0.4140 2.7538 4.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.04 0.00 0.00 0.00 -0.10 0.00 2 6 0.00 0.00 0.08 -0.02 0.13 0.00 0.07 0.08 0.00 3 6 0.00 0.00 -0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 4 6 0.00 0.00 -0.01 0.02 0.15 0.00 0.08 0.08 0.00 5 6 0.00 0.00 0.08 -0.02 -0.13 0.00 -0.07 0.08 0.00 6 1 0.00 0.00 0.75 0.05 0.00 0.00 0.00 -0.57 0.00 7 1 0.00 0.00 -0.44 -0.45 0.37 0.00 0.32 -0.04 0.00 8 1 0.00 0.00 0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 9 1 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 -0.38 0.00 10 1 0.00 0.00 0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 11 1 0.00 0.00 -0.44 -0.45 -0.37 0.00 -0.32 -0.04 0.00 12 7 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.6036 1228.7654 1299.8986 Red. masses -- 1.0924 1.1875 1.3923 Frc consts -- 0.9262 1.0564 1.3861 IR Inten -- 2.7210 1.7806 3.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 4 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 5 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 8 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 11 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.0773 1416.0784 1523.6842 Red. masses -- 2.6484 1.4780 1.9697 Frc consts -- 2.9462 1.7463 2.6943 IR Inten -- 10.6866 3.0852 21.0965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 2 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 3 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 4 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 5 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 6 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 7 1 -0.15 0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 8 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 9 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 10 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 11 1 0.15 0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.1831 1656.6996 1676.5309 Red. masses -- 2.0681 3.4681 4.7931 Frc consts -- 3.0426 5.6082 7.9375 IR Inten -- 47.8137 31.8699 33.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 2 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 3 6 0.13 0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 4 6 -0.13 0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 5 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 7 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 8 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 0.00 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 10 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.32 0.35 0.00 11 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.6629 3240.2818 3241.8161 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6858 6.7544 6.7802 IR Inten -- 0.2877 0.9456 10.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.02 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.02 0.05 0.00 6 1 0.93 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 7 1 -0.12 -0.21 0.00 -0.30 -0.55 0.00 0.27 0.50 0.00 8 1 -0.03 0.05 0.00 -0.18 0.26 0.00 0.20 -0.29 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.05 0.00 0.18 0.26 0.00 0.20 0.29 0.00 11 1 -0.12 0.21 0.00 0.30 -0.55 0.00 0.27 -0.50 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4526 3253.8187 3569.2666 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8450 6.8654 8.1109 IR Inten -- 20.3354 0.3715 158.4134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 4 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.27 0.00 0.17 0.30 0.00 0.00 0.00 0.00 8 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 10 1 0.36 0.52 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 11 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 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 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06862 318.54455 630.61317 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78316 5.66558 2.86188 Zero-point vibrational energy 270650.1 (Joules/Mol) 64.68693 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.77 892.33 928.24 973.73 (Kelvin) 1075.78 1229.09 1270.04 1427.13 1446.89 1471.10 1507.55 1513.79 1556.98 1564.18 1725.96 1767.92 1870.26 1976.99 2037.42 2192.24 2273.53 2383.62 2412.15 4638.13 4662.04 4664.24 4679.55 4681.51 5135.37 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107458 Thermal correction to Enthalpy= 0.108402 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560603 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.431 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171145D-34 -34.766635 -80.053136 Total V=0 0.445820D+13 12.649159 29.125765 Vib (Bot) 0.678312D-47 -47.168571 -108.609648 Vib (Bot) 1 0.457473D+00 -0.339634 -0.782036 Vib (Bot) 2 0.439390D+00 -0.357150 -0.822368 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444997 Vib (V=0) 0.176695D+01 0.247224 0.569253 Vib (V=0) 1 0.117770D+01 0.071036 0.163566 Vib (V=0) 2 0.116563D+01 0.066561 0.153262 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896268D+05 4.952438 11.403410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052766 0.000012927 0.000000342 2 6 -0.000021002 -0.000016780 0.000001796 3 6 0.000045623 0.000014091 -0.000003635 4 6 0.000069923 -0.000031675 0.000003544 5 6 -0.000043476 0.000005717 -0.000001748 6 1 0.000025300 -0.000002189 -0.000000264 7 1 0.000048716 -0.000014105 0.000000177 8 1 -0.000013037 -0.000011682 0.000000462 9 1 0.000034777 -0.000000833 0.000000181 10 1 -0.000016760 0.000013951 -0.000001312 11 1 0.000051624 0.000016380 -0.000000083 12 7 -0.000128922 0.000014197 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128922 RMS 0.000032816 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 --- 0.01365 0.01381 0.02981 0.03190 0.05232 Eigenvalues --- 0.05351 0.06184 0.06610 0.07120 0.08046 Eigenvalues --- 0.08068 0.10761 0.10901 0.18491 0.20075 Eigenvalues --- 0.20306 0.20655 0.20789 0.29591 0.40320 Eigenvalues --- 0.42018 0.71165 0.72423 0.86978 1.04805 Eigenvalues --- 1.09403 1.18852 1.19025 1.33680 1.38277 Angle between quadratic step and forces= 60.73 degrees. Linear search not attempted -- first point. TrRot= -0.000047 -0.000001 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.67500 -0.00005 0.00000 -0.00020 -0.00025 2.67475 Y1 0.00027 0.00001 0.00000 0.00002 0.00002 0.00028 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 1.35419 -0.00002 0.00000 -0.00001 -0.00006 1.35412 Y2 2.28994 -0.00002 0.00000 0.00001 0.00001 2.28995 Z2 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 X3 -1.26057 0.00005 0.00000 -0.00001 -0.00006 -1.26063 Y3 2.24905 0.00001 0.00000 0.00005 0.00004 2.24909 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 X4 -1.26011 0.00007 0.00000 0.00001 -0.00003 -1.26015 Y4 -2.24928 -0.00003 0.00000 -0.00008 -0.00008 -2.24937 Z4 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 X5 1.35470 -0.00004 0.00000 -0.00004 -0.00009 1.35461 Y5 -2.28965 0.00001 0.00000 -0.00001 -0.00001 -2.28966 Z5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X6 4.72574 0.00003 0.00000 -0.00013 -0.00018 4.72556 Y6 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00050 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.33199 0.00005 0.00000 0.00078 0.00073 2.33273 Y7 4.08893 -0.00001 0.00000 -0.00039 -0.00039 4.08854 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.42967 -0.00001 0.00000 -0.00022 -0.00027 -2.42995 Y8 3.92938 -0.00001 0.00000 -0.00011 -0.00011 3.92927 Z8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X9 -4.39540 0.00003 0.00000 -0.00004 -0.00009 -4.39549 Y9 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 -2.42878 -0.00002 0.00000 -0.00028 -0.00033 -2.42911 Y10 -3.92992 0.00001 0.00000 0.00013 0.00013 -3.92979 Z10 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 X11 2.33281 0.00005 0.00000 0.00084 0.00079 2.33360 Y11 -4.08848 0.00002 0.00000 0.00044 0.00044 -4.08804 Z11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X12 -2.47370 -0.00013 0.00000 -0.00012 -0.00017 -2.47388 Y12 -0.00028 0.00001 0.00000 0.00001 0.00001 -0.00027 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.637986D-08 Optimization completed. -- Stationary point found. 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LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 11 minutes 35.1 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 17:56:49 2013.