Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1116. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_pyridinium_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- pyridinium freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.71674 -1.21158 0. C 0.66687 -1.19014 0. C 0.66696 1.19009 0. C -0.71664 1.21163 0. C -1.41572 0.00005 0. H -1.23438 -2.16352 0. H 1.28523 -2.07959 0. H 2.32603 -0.00009 0. H 1.28539 2.07949 0. H -1.23422 2.16361 0. H -2.50094 0.0001 0. N 1.30922 -0.00005 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 -0.716741 -1.211578 0.000000 2 6 0 0.666872 -1.190137 0.000000 3 6 0 0.666958 1.190093 0.000000 4 6 0 -0.716644 1.211634 0.000000 5 6 0 -1.415724 0.000050 0.000000 6 1 0 -1.234378 -2.163524 0.000001 7 1 0 1.285225 -2.079589 0.000000 8 1 0 2.326029 -0.000086 0.000001 9 1 0 1.285393 2.079488 0.000000 10 1 0 -1.234224 2.163610 0.000000 11 1 0 -2.500943 0.000100 0.000000 12 7 0 1.309224 -0.000053 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383779 0.000000 3 C 2.771759 2.380230 0.000000 4 C 2.423212 2.771754 1.383770 0.000000 5 C 1.398792 2.398698 2.398701 1.398803 0.000000 6 H 1.083582 2.135939 3.855104 3.414636 2.171161 7 H 2.182043 1.083275 3.327623 3.852224 3.408816 8 H 3.275082 2.041819 2.041823 3.275076 3.741753 9 H 3.852227 3.327614 1.083275 2.182046 3.408826 10 H 3.414628 3.855099 2.135937 1.083581 2.171160 11 H 2.156743 3.384038 3.384033 2.156742 1.085219 12 N 2.360578 1.352374 1.352388 2.360578 2.724948 6 7 8 9 10 6 H 0.000000 7 H 2.521001 0.000000 8 H 4.166169 2.325426 0.000000 9 H 4.934815 4.159077 2.325414 0.000000 10 H 4.327134 4.934811 4.166171 2.521021 0.000000 11 H 2.507081 4.319742 4.826972 4.319745 2.507061 12 N 3.339239 2.079674 1.016805 2.079678 3.339246 11 12 11 H 0.000000 12 N 3.810167 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 -0.716726 -1.211587 0.000000 2 6 0 0.666887 -1.190129 0.000000 3 6 0 0.666943 1.190101 0.000000 4 6 0 -0.716659 1.211625 0.000000 5 6 0 -1.415724 0.000032 0.000000 6 1 0 -1.234351 -2.163540 0.000001 7 1 0 1.285251 -2.079573 0.000000 8 1 0 2.326029 -0.000057 0.000001 9 1 0 1.285367 2.079504 0.000000 10 1 0 -1.234251 2.163594 0.000000 11 1 0 -2.500943 0.000068 0.000000 12 7 0 1.309224 -0.000036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7839138 5.6648745 2.8618876 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9894060620 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060807 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305468. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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= 8.91D-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 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 206 with 39 vectors. Isotropic polarizability for W= 0.000000 49.06 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) 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 -10.41810 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02631 -0.99320 -0.86410 Alpha occ. eigenvalues -- -0.85980 -0.79012 -0.70595 -0.69954 -0.66587 Alpha occ. eigenvalues -- -0.65082 -0.64063 -0.57735 -0.57436 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25843 -0.22032 -0.12815 -0.07316 -0.05982 Alpha virt. eigenvalues -- -0.04344 -0.03531 -0.00496 0.01203 0.06132 Alpha virt. eigenvalues -- 0.08174 0.09929 0.10524 0.22784 0.25362 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34494 0.36217 0.38379 Alpha virt. eigenvalues -- 0.38786 0.39755 0.40259 0.41019 0.43123 Alpha virt. eigenvalues -- 0.45705 0.49003 0.59051 0.60568 0.61126 Alpha virt. eigenvalues -- 0.62267 0.63203 0.64877 0.70352 0.71889 Alpha virt. eigenvalues -- 0.76130 0.78773 0.86490 0.90180 0.94548 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05607 1.17125 Alpha virt. eigenvalues -- 1.17291 1.19583 1.19716 1.22936 1.27451 Alpha virt. eigenvalues -- 1.49182 1.52412 1.55297 1.67952 1.68146 Alpha virt. eigenvalues -- 1.74585 1.75803 1.76372 1.76530 1.77671 Alpha virt. eigenvalues -- 1.81695 1.87607 1.91153 2.06895 2.08217 Alpha virt. eigenvalues -- 2.13633 2.15859 2.16477 2.19599 2.20165 Alpha virt. eigenvalues -- 2.20809 2.22540 2.22919 2.26428 2.26486 Alpha virt. eigenvalues -- 2.27920 2.36177 2.39374 2.39829 2.45314 Alpha virt. eigenvalues -- 2.57583 2.60419 2.61729 2.83165 2.85810 Alpha virt. eigenvalues -- 2.90808 3.03111 3.03175 3.04314 3.17189 Alpha virt. eigenvalues -- 3.28350 3.32187 3.75446 3.86423 3.94834 Alpha virt. eigenvalues -- 3.98244 4.13672 4.22305 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781500 0.544396 -0.035873 -0.018851 0.514029 0.384653 2 C 0.544396 4.712192 -0.053572 -0.035872 -0.034424 -0.034454 3 C -0.035873 -0.053572 4.712194 0.544405 -0.034424 0.000293 4 C -0.018851 -0.035872 0.544405 4.781498 0.514021 0.003883 5 C 0.514029 -0.034424 -0.034424 0.514021 4.757744 -0.026774 6 H 0.384653 -0.034454 0.000293 0.003883 -0.026774 0.487347 7 H -0.024928 0.382042 0.003087 0.000146 0.003234 -0.003084 8 H 0.003910 -0.027771 -0.027771 0.003910 -0.000052 -0.000105 9 H 0.000146 0.003087 0.382042 -0.024928 0.003234 0.000009 10 H 0.003883 0.000293 -0.034454 0.384653 -0.026774 -0.000109 11 H -0.034057 0.004483 0.004483 -0.034058 0.381142 -0.004560 12 N -0.013199 0.360828 0.360822 -0.013200 -0.042663 0.003386 7 8 9 10 11 12 1 C -0.024928 0.003910 0.000146 0.003883 -0.034057 -0.013199 2 C 0.382042 -0.027771 0.003087 0.000293 0.004483 0.360828 3 C 0.003087 -0.027771 0.382042 -0.034454 0.004483 0.360822 4 C 0.000146 0.003910 -0.024928 0.384653 -0.034058 -0.013200 5 C 0.003234 -0.000052 0.003234 -0.026774 0.381142 -0.042663 6 H -0.003084 -0.000105 0.000009 -0.000109 -0.004560 0.003386 7 H 0.473733 -0.004805 -0.000135 0.000009 -0.000107 -0.040616 8 H -0.004805 0.358349 -0.004805 -0.000105 0.000013 0.357198 9 H -0.000135 -0.004805 0.473733 -0.003084 -0.000107 -0.040616 10 H 0.000009 -0.000105 -0.003084 0.487347 -0.004560 0.003386 11 H -0.000107 0.000013 -0.000107 -0.004560 0.496687 -0.000012 12 N -0.040616 0.357198 -0.040616 0.003386 -0.000012 6.537286 Mulliken charges: 1 1 C -0.105608 2 C 0.178773 3 C 0.178768 4 C -0.105608 5 C -0.008294 6 H 0.189515 7 H 0.211425 8 H 0.342036 9 H 0.211424 10 H 0.189515 11 H 0.190653 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083907 2 C 0.390198 3 C 0.390192 4 C 0.083907 5 C 0.182360 12 N -0.130564 APT charges: 1 1 C -0.103786 2 C 0.165130 3 C 0.165119 4 C -0.103778 5 C 0.203356 6 H 0.112725 7 H 0.123604 8 H 0.299621 9 H 0.123604 10 H 0.112725 11 H 0.103584 12 N -0.201903 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008939 2 C 0.288734 3 C 0.288723 4 C 0.008947 5 C 0.306940 12 N 0.097717 Electronic spatial extent (au): = 433.1658 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8720 Y= -0.0001 Z= 0.0000 Tot= 1.8720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7603 YY= -20.5272 ZZ= -35.4044 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4703 YY= 3.7034 ZZ= -11.1737 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2083 YYY= -0.0005 ZZZ= 0.0000 XYY= 2.8395 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.7584 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.5988 YYYY= -204.3789 ZZZZ= -34.0051 XXXY= -0.0007 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7035 XXZZ= -51.4887 YYZZ= -53.7569 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.159894060620D+02 E-N=-9.985020996872D+02 KE= 2.461911985395D+02 Exact polarizability: 62.431 0.000 64.523 0.000 0.000 20.227 Approx polarizability: 107.327 0.000 108.837 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 --- -9.5599 -5.3753 -0.0011 0.0003 0.0012 3.8264 Low frequencies --- 391.9440 404.3126 620.2380 Diagonal vibrational polarizability: 1.1328739 1.2916982 9.8604892 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 -- 391.9440 404.3126 620.2380 Red. masses -- 2.9449 2.7471 6.2552 Frc consts -- 0.2665 0.2646 1.4178 IR Inten -- 1.0005 0.0000 0.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.20 0.03 -0.23 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.19 -0.03 -0.20 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 0.14 0.00 0.00 -0.20 0.03 0.23 0.00 5 6 0.00 0.00 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 6 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 7 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 0.01 0.00 10 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 11 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 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 -- 645.1360 676.7569 747.6664 Red. masses -- 6.2039 1.7582 1.5813 Frc consts -- 1.5213 0.4744 0.5208 IR Inten -- 0.2825 89.7594 82.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 3 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 5 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 6 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 7 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 8 1 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.60 9 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 11 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 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 -- 853.8468 882.9231 991.9746 Red. masses -- 1.2254 1.2604 1.2781 Frc consts -- 0.5264 0.5789 0.7410 IR Inten -- 10.6115 0.0000 1.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 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 0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 6 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 7 1 0.00 0.00 -0.01 0.00 0.00 0.53 0.00 0.00 0.58 8 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 9 1 0.00 0.00 -0.01 0.00 0.00 -0.53 0.00 0.00 0.58 10 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 11 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.35 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 -- 1005.8579 1022.4729 1047.8490 Red. masses -- 1.3859 6.1900 4.2429 Frc consts -- 0.8261 3.8128 2.7448 IR Inten -- 0.0000 3.6428 0.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.18 0.32 0.00 0.06 0.01 0.00 2 6 0.00 0.00 0.08 -0.03 0.13 0.00 0.17 -0.19 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 0.10 0.18 -0.32 0.00 0.06 -0.01 0.00 5 6 0.00 0.00 0.00 0.11 0.00 0.00 -0.35 0.00 0.00 6 1 0.00 0.00 0.55 0.24 0.32 0.00 0.25 -0.10 0.00 7 1 0.00 0.00 -0.43 0.01 0.19 0.00 0.45 -0.02 0.00 8 1 0.00 0.00 0.00 -0.39 0.00 0.00 -0.17 0.00 0.00 9 1 0.00 0.00 0.43 0.01 -0.19 0.00 0.45 0.02 0.00 10 1 0.00 0.00 -0.55 0.24 -0.32 0.00 0.25 0.10 0.00 11 1 0.00 0.00 0.00 0.13 0.00 0.00 -0.37 0.00 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 -- 1052.2422 1082.2148 1087.1537 Red. masses -- 1.3585 1.9503 1.7373 Frc consts -- 0.8862 1.3458 1.2097 IR Inten -- 0.4176 2.7573 4.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 -0.13 0.00 0.07 0.08 0.00 2 6 0.00 0.00 0.01 -0.02 0.15 0.00 -0.08 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 -0.08 0.02 0.13 0.00 -0.07 0.08 0.00 5 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 6 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.31 -0.04 0.00 7 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 8 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 9 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 10 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.31 -0.04 0.00 11 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.57 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 -- 1199.6717 1228.9209 1299.7397 Red. masses -- 1.0924 1.1873 1.3909 Frc consts -- 0.9263 1.0564 1.3844 IR Inten -- 2.7213 1.7824 3.1742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 2 6 0.01 0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 3 6 -0.01 0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 4 6 0.04 0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.45 0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 7 1 0.12 0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 9 1 -0.12 0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 10 1 0.45 0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 11 1 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 -0.19 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 -- 1374.1342 1416.1143 1523.7707 Red. masses -- 2.6496 1.4780 1.9689 Frc consts -- 2.9478 1.7463 2.6935 IR Inten -- 10.6410 3.0619 21.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 2 6 -0.17 -0.10 0.00 0.02 -0.02 0.00 0.07 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 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 5 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 6 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 7 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 8 1 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 9 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 10 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 11 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 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 -- 1580.1166 1656.4991 1676.7708 Red. masses -- 2.0687 3.4724 4.7946 Frc consts -- 3.0431 5.6139 7.9423 IR Inten -- 47.8904 31.8651 33.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 2 6 -0.13 -0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 3 6 0.13 -0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 4 6 -0.06 0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 5 6 0.00 -0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 6 1 -0.04 0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 7 1 0.25 0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 0.00 8 1 0.00 0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 9 1 -0.25 0.26 0.00 0.07 0.13 0.00 -0.31 0.35 0.00 10 1 0.04 0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 11 1 0.00 0.48 0.00 0.00 -0.23 0.00 0.15 0.00 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 -- 3223.4942 3239.7323 3241.3339 Red. masses -- 1.0919 1.0919 1.0951 Frc consts -- 6.6849 6.7522 6.7786 IR Inten -- 0.2640 1.0128 10.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.02 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 4 6 0.01 -0.02 0.00 0.03 -0.05 0.00 -0.02 0.05 0.00 5 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 6 1 -0.12 -0.22 0.00 0.30 0.56 0.00 0.27 0.50 0.00 7 1 -0.03 0.05 0.00 0.18 -0.26 0.00 0.19 -0.28 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.03 -0.05 0.00 -0.17 -0.25 0.00 0.19 0.28 0.00 10 1 -0.12 0.22 0.00 -0.30 0.55 0.00 0.27 -0.50 0.00 11 1 0.93 0.00 0.00 0.00 0.00 0.00 0.34 0.00 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 -- 3252.0649 3253.4235 3570.6065 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8432 6.8637 8.1170 IR Inten -- 20.2360 0.3996 158.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 0.00 0.03 -0.05 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 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.15 0.27 0.00 0.16 0.30 0.00 0.00 0.00 0.00 7 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 8 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 9 1 0.36 0.52 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 10 1 -0.15 0.27 0.00 0.16 -0.30 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.10 0.00 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 -- 312.02768 318.58450 630.61218 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27758 0.27187 0.13735 Rotational constants (GHZ): 5.78391 5.66487 2.86189 Zero-point vibrational energy 270649.0 (Joules/Mol) 64.68667 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.92 581.71 892.38 928.21 973.70 (Kelvin) 1075.72 1228.49 1270.33 1427.23 1447.20 1471.11 1507.62 1513.94 1557.06 1564.17 1726.06 1768.14 1870.03 1977.07 2037.47 2192.36 2273.43 2383.33 2412.50 4637.88 4661.25 4663.55 4678.99 4680.94 5137.30 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 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 67.430 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 10.892 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 0.171221D-34 -34.766442 -80.052692 Total V=0 0.445818D+13 12.649158 29.125762 Vib (Bot) 0.678615D-47 -47.168376 -108.609200 Vib (Bot) 1 0.457415D+00 -0.339690 -0.782165 Vib (Bot) 2 0.439442D+00 -0.357098 -0.822249 Vib (Bot) 3 0.235723D+00 -0.627599 -1.445100 Vib (V=0) 0.176695D+01 0.247224 0.569254 Vib (V=0) 1 0.117766D+01 0.071021 0.163533 Vib (V=0) 2 0.116566D+01 0.066574 0.153291 Vib (V=0) 3 0.105278D+01 0.022337 0.051434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896265D+05 4.952436 11.403406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111190 -0.000030557 0.000000061 2 6 0.000049929 -0.000075260 -0.000000001 3 6 0.000058717 0.000067525 0.000000002 4 6 -0.000118618 0.000026078 -0.000000027 5 6 0.000153762 0.000004652 -0.000000006 6 1 -0.000010706 0.000040409 -0.000000053 7 1 0.000010073 0.000036827 0.000000013 8 1 0.000058548 -0.000000582 -0.000000045 9 1 0.000008830 -0.000036223 0.000000009 10 1 -0.000009961 -0.000039282 -0.000000001 11 1 -0.000008998 -0.000000673 0.000000010 12 7 -0.000080387 0.000007086 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153762 RMS 0.000048344 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 --- 0.01364 0.01381 0.02982 0.03189 0.05234 Eigenvalues --- 0.05351 0.06184 0.06612 0.07116 0.08049 Eigenvalues --- 0.08065 0.10762 0.10900 0.18490 0.20074 Eigenvalues --- 0.20307 0.20653 0.20789 0.29592 0.40316 Eigenvalues --- 0.42019 0.71152 0.72429 0.86979 1.04792 Eigenvalues --- 1.09388 1.18891 1.19017 1.33652 1.38322 Angle between quadratic step and forces= 62.96 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.35444 -0.00011 0.00000 -0.00009 -0.00009 -1.35454 Y1 -2.28955 -0.00003 0.00000 -0.00021 -0.00021 -2.28976 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.26021 0.00005 0.00000 0.00001 0.00002 1.26022 Y2 -2.24903 -0.00008 0.00000 -0.00024 -0.00024 -2.24928 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.26037 0.00006 0.00000 0.00002 0.00002 1.26039 Y3 2.24895 0.00007 0.00000 0.00023 0.00023 2.24918 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.35426 -0.00012 0.00000 -0.00010 -0.00010 -1.35436 Y4 2.28966 0.00003 0.00000 0.00020 0.00020 2.28986 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.67533 0.00015 0.00000 0.00050 0.00050 -2.67483 Y5 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.33264 -0.00001 0.00000 -0.00076 -0.00076 -2.33340 Y6 -4.08847 0.00004 0.00000 0.00026 0.00026 -4.08820 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.42872 0.00001 0.00000 0.00057 0.00057 2.42930 Y7 -3.92985 0.00004 0.00000 0.00023 0.00023 -3.92963 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.39556 0.00006 0.00000 -0.00015 -0.00015 4.39541 Y8 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00017 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.42904 0.00001 0.00000 0.00055 0.00055 2.42960 Y9 3.92966 -0.00004 0.00000 -0.00022 -0.00022 3.92944 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.33235 -0.00001 0.00000 -0.00074 -0.00074 -2.33309 Y10 4.08863 -0.00004 0.00000 -0.00025 -0.00025 4.08838 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.72610 -0.00001 0.00000 0.00045 0.00046 -4.72564 Y11 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.47407 -0.00008 0.00000 -0.00028 -0.00028 2.47380 Y12 -0.00010 0.00001 0.00000 0.00001 0.00001 -0.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.098690D-07 Optimization completed. -- Stationary point found. 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 17:33:49 2013.