Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71688/Gau-3303.inp -scrdir=/home/scan-user-1/run/71688/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3304. 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 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808605.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- NC5H6_FREQ_AVC -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.65762 0.42846 0.00006 C 0.74117 0.42801 0.0005 C 1.41443 1.63696 -0.00006 C -0.64678 2.82714 -0.00147 C -1.35729 1.63967 -0.00094 H -1.20027 -0.51135 0.00049 H 1.30683 -0.49622 0.00127 H 2.49391 1.72768 0.00022 H 1.21345 3.66885 -0.00142 H -1.1079 3.80738 -0.00225 H -2.44052 1.66759 -0.0013 N 0.705 2.78831 -0.00102 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 -0.657616 0.428458 0.000058 2 6 0 0.741171 0.428010 0.000501 3 6 0 1.414428 1.636961 -0.000060 4 6 0 -0.646775 2.827140 -0.001471 5 6 0 -1.357294 1.639673 -0.000937 6 1 0 -1.200273 -0.511350 0.000487 7 1 0 1.306834 -0.496218 0.001271 8 1 0 2.493905 1.727676 0.000223 9 1 0 1.213449 3.668851 -0.001422 10 1 0 -1.107902 3.807379 -0.002246 11 1 0 -2.440524 1.667586 -0.001296 12 7 0 0.705001 2.788307 -0.001018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398718 1.383777 0.000000 4 C 2.398707 2.771682 2.380144 0.000000 5 C 1.398782 2.423156 2.771723 1.383805 0.000000 6 H 1.085226 2.156757 3.384066 3.384063 2.156747 7 H 2.171196 1.083592 2.135891 3.855036 3.414618 8 H 3.408820 2.182019 1.083282 3.327566 3.852205 9 H 3.741795 3.275073 2.041806 2.041791 3.275100 10 H 3.408793 3.852170 3.327592 1.083285 2.182005 11 H 2.171221 3.414635 3.855074 2.135908 1.083590 12 N 2.724998 2.360575 1.352363 1.352334 2.360598 6 7 8 9 10 6 H 0.000000 7 H 2.507153 0.000000 8 H 4.319744 2.520881 0.000000 9 H 4.827022 4.166117 2.325453 0.000000 10 H 4.319718 4.934765 4.159109 2.325481 0.000000 11 H 2.507187 4.327210 4.934795 4.166123 2.520832 12 N 3.810224 3.339208 2.079692 1.016798 2.079694 11 12 11 H 0.000000 12 N 3.339213 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7841535 5.6647639 2.8619181 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9905400751 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=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. Symmetry not used in FoFCou. 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=27462277. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668065940 A.U. after 13 cycles Convg = 0.9582D-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=27181043. 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= 8.00D+01 5.87D+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 7.79D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.87D-02 5.68D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 9.88D-05 1.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.93D-08 5.20D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 3.95D-11 1.76D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.94D-14 2.88D-08. Inverted reduced A of dimension 207 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. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41810 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21403 -1.02631 -0.99320 -0.86410 Alpha occ. eigenvalues -- -0.85980 -0.79013 -0.70596 -0.69954 -0.66587 Alpha occ. eigenvalues -- -0.65081 -0.64064 -0.57736 -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 -0.03530 -0.00496 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08175 0.09928 0.10523 0.22784 0.25362 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34497 0.36218 0.38378 Alpha virt. eigenvalues -- 0.38787 0.39756 0.40259 0.41019 0.43123 Alpha virt. eigenvalues -- 0.45706 0.49003 0.59051 0.60568 0.61125 Alpha virt. eigenvalues -- 0.62267 0.63204 0.64876 0.70353 0.71889 Alpha virt. eigenvalues -- 0.76130 0.78774 0.86491 0.90182 0.94549 Alpha virt. eigenvalues -- 0.96115 1.01904 1.05306 1.05605 1.17124 Alpha virt. eigenvalues -- 1.17293 1.19583 1.19717 1.22937 1.27452 Alpha virt. eigenvalues -- 1.49182 1.52411 1.55298 1.67951 1.68148 Alpha virt. eigenvalues -- 1.74586 1.75803 1.76370 1.76531 1.77672 Alpha virt. eigenvalues -- 1.81696 1.87612 1.91156 2.06897 2.08217 Alpha virt. eigenvalues -- 2.13630 2.15858 2.16480 2.19600 2.20164 Alpha virt. eigenvalues -- 2.20807 2.22543 2.22917 2.26429 2.26487 Alpha virt. eigenvalues -- 2.27921 2.36177 2.39372 2.39831 2.45315 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61727 2.83169 2.85812 Alpha virt. eigenvalues -- 2.90806 3.03109 3.03174 3.04313 3.17188 Alpha virt. eigenvalues -- 3.28355 3.32182 3.75447 3.86427 3.94834 Alpha virt. eigenvalues -- 3.98249 4.13674 4.22304 4.57603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757755 0.514019 -0.034408 -0.034410 0.514032 0.381139 2 C 0.514019 4.781448 0.544418 -0.035870 -0.018868 -0.034055 3 C -0.034408 0.544418 4.712271 -0.053574 -0.035875 0.004482 4 C -0.034410 -0.035870 -0.053574 4.712220 0.544406 0.004482 5 C 0.514032 -0.018868 -0.035875 0.544406 4.781480 -0.034054 6 H 0.381139 -0.034055 0.004482 0.004482 -0.034054 0.496680 7 H -0.026776 0.384654 -0.034456 0.000292 0.003883 -0.004559 8 H 0.003234 -0.024927 0.382040 0.003086 0.000146 -0.000107 9 H -0.000053 0.003909 -0.027774 -0.027774 0.003909 0.000013 10 H 0.003234 0.000146 0.003086 0.382040 -0.024928 -0.000107 11 H -0.026771 0.003883 0.000292 -0.034455 0.384652 -0.004558 12 N -0.042665 -0.013221 0.360832 0.360833 -0.013214 -0.000012 7 8 9 10 11 12 1 C -0.026776 0.003234 -0.000053 0.003234 -0.026771 -0.042665 2 C 0.384654 -0.024927 0.003909 0.000146 0.003883 -0.013221 3 C -0.034456 0.382040 -0.027774 0.003086 0.000292 0.360832 4 C 0.000292 0.003086 -0.027774 0.382040 -0.034455 0.360833 5 C 0.003883 0.000146 0.003909 -0.024928 0.384652 -0.013214 6 H -0.004559 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487357 -0.003085 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003085 0.473732 -0.004805 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004805 0.358352 -0.004805 -0.000105 0.357205 10 H 0.000009 -0.000135 -0.004805 0.473734 -0.003085 -0.040614 11 H -0.000109 0.000009 -0.000105 -0.003085 0.487340 0.003386 12 N 0.003386 -0.040615 0.357205 -0.040614 0.003386 6.537224 Mulliken atomic charges: 1 1 C -0.008330 2 C -0.105535 3 C 0.178665 4 C 0.178723 5 C -0.105569 6 H 0.190657 7 H 0.189509 8 H 0.211427 9 H 0.342032 10 H 0.211425 11 H 0.189522 12 N -0.472525 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182327 2 C 0.083974 3 C 0.390091 4 C 0.390148 5 C 0.083953 12 N -0.130493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.203334 2 C -0.103757 3 C 0.165141 4 C 0.165089 5 C -0.103745 6 H 0.103581 7 H 0.112704 8 H 0.123606 9 H 0.299619 10 H 0.123591 11 H 0.112732 12 N -0.201896 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306916 2 C 0.008947 3 C 0.288747 4 C 0.288680 5 C 0.008987 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 0.097723 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 840.0477 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1778 Y= 9.5682 Z= -0.0032 Tot= 9.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4790 YY= 0.8106 ZZ= -35.4043 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4547 YY= 18.8348 ZZ= -17.3801 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8965 YYY= -42.3752 ZZZ= 0.0512 XYY= 11.1793 XXY= -28.5847 XXZ= 0.0089 XZZ= -0.9024 YZZ= -57.0536 YYZ= -0.0419 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.9217 YYYY= -339.6264 ZZZZ= -34.0052 XXXY= 9.2244 XXXZ= -0.0170 YYYX= 39.0525 YYYZ= -0.0697 ZZZX= -0.0403 ZZZY= 0.1614 XXYY= -103.7708 XXZZ= -53.1907 YYZZ= -143.9308 XXYZ= 0.0201 YYXZ= -0.0068 ZZXY= -0.4350 N-N= 2.159905400751D+02 E-N=-9.985044096324D+02 KE= 2.461912974120D+02 Exact polarizability: 64.002 -0.907 62.955 0.014 -0.028 20.226 Approx polarizability: 108.458 -0.653 107.704 0.025 -0.050 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 --- -6.3814 -0.0003 0.0003 0.0005 11.1870 13.9458 Low frequencies --- 391.5402 404.4359 620.4576 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 -- 391.5402 404.4358 620.4575 Red. masses -- 2.9429 2.7477 6.2551 Frc consts -- 0.2658 0.2648 1.4188 IR Inten -- 1.0176 0.0024 0.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.01 0.19 0.33 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.20 0.22 -0.09 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.20 0.16 -0.12 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.19 -0.18 0.08 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.21 -0.19 0.14 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.02 0.19 0.34 0.00 7 1 0.00 0.00 -0.30 0.00 0.00 0.39 -0.06 -0.26 0.00 8 1 0.00 0.00 -0.18 0.00 0.00 -0.52 0.13 0.22 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.02 -0.17 -0.30 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 0.50 0.12 0.22 0.00 11 1 0.00 0.00 -0.27 0.00 0.00 -0.41 -0.19 -0.18 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.01 -0.17 -0.30 0.00 4 5 6 A A A Frequencies -- 645.2686 676.5908 747.3523 Red. masses -- 6.2041 1.7568 1.5822 Frc consts -- 1.5220 0.4738 0.5207 IR Inten -- 0.2819 90.0533 82.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 -0.08 0.32 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.31 0.08 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 0.09 -0.31 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.32 -0.08 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.19 -0.11 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 -0.26 0.21 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.33 -0.04 0.00 0.00 0.00 0.53 0.00 0.00 -0.16 9 1 -0.17 0.10 0.00 0.00 0.00 0.27 0.00 0.00 -0.60 10 1 0.20 -0.26 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 -0.32 0.12 0.00 0.00 0.00 0.16 0.00 0.00 -0.50 12 7 0.13 -0.07 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 853.2473 883.0429 991.9626 Red. masses -- 1.2257 1.2604 1.2784 Frc consts -- 0.5258 0.5790 0.7411 IR Inten -- 10.3655 0.0009 1.4570 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 0.02 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 -0.35 7 1 0.00 0.00 -0.34 0.00 0.00 -0.46 0.00 0.00 -0.18 8 1 0.00 0.00 -0.01 0.00 0.00 -0.52 0.00 0.00 0.58 9 1 0.00 0.00 0.78 0.00 0.00 -0.01 0.00 0.00 -0.33 10 1 0.00 0.00 -0.01 0.00 0.00 0.53 0.00 0.00 0.59 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 -- 1005.9372 1022.5289 1047.9064 Red. masses -- 1.3858 6.1919 4.2520 Frc consts -- 0.8262 3.8144 2.7510 IR Inten -- 0.0000 3.6370 0.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.09 0.00 0.18 0.30 0.00 2 6 0.00 0.00 -0.10 -0.18 0.32 0.00 -0.03 -0.06 0.00 3 6 0.00 0.00 0.08 -0.13 0.04 0.00 -0.25 -0.05 0.00 4 6 0.00 0.00 -0.08 0.10 -0.10 0.00 0.08 -0.25 0.00 5 6 0.00 0.00 0.10 0.36 0.00 0.00 -0.04 -0.05 0.00 6 1 0.00 0.00 0.00 0.06 0.11 0.00 0.19 0.32 0.00 7 1 0.00 0.00 0.55 -0.15 0.37 0.00 -0.21 -0.16 0.00 8 1 0.00 0.00 -0.44 -0.16 0.10 0.00 -0.24 -0.38 0.00 9 1 0.00 0.00 0.00 -0.19 -0.33 0.00 0.08 0.14 0.00 10 1 0.00 0.00 0.42 0.16 -0.09 0.00 -0.20 -0.40 0.00 11 1 0.00 0.00 -0.54 0.40 0.05 0.00 -0.03 -0.26 0.00 12 7 0.00 0.00 0.00 -0.18 -0.32 0.00 0.08 0.14 0.00 13 14 15 A A A Frequencies -- 1052.1574 1082.3990 1087.3824 Red. masses -- 1.3583 1.9470 1.7370 Frc consts -- 0.8859 1.3440 1.2101 IR Inten -- 0.4215 2.7692 4.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.02 -0.03 0.00 -0.08 0.05 0.00 2 6 0.00 0.00 0.08 0.12 -0.05 0.00 0.03 -0.10 0.00 3 6 0.00 0.00 -0.01 -0.14 0.06 0.00 0.11 0.03 0.00 4 6 0.00 0.00 -0.01 0.13 -0.09 0.00 0.02 -0.11 0.00 5 6 0.00 0.00 0.08 -0.10 0.08 0.00 0.11 0.02 0.00 6 1 0.00 0.00 0.75 -0.03 -0.04 0.00 -0.49 0.28 0.00 7 1 0.00 0.00 -0.44 0.54 0.20 0.00 -0.20 -0.26 0.00 8 1 0.00 0.00 0.10 -0.17 0.31 0.00 0.09 0.35 0.00 9 1 0.00 0.00 -0.04 -0.04 -0.05 0.00 -0.33 0.19 0.00 10 1 0.00 0.00 0.10 0.34 0.00 0.00 -0.27 -0.26 0.00 11 1 0.00 0.00 -0.44 -0.09 0.58 0.00 0.12 0.28 0.00 12 7 0.00 0.00 -0.01 -0.03 -0.05 0.00 -0.08 0.05 0.00 16 17 18 A A A Frequencies -- 1199.7932 1228.9923 1299.8415 Red. masses -- 1.0924 1.1872 1.3897 Frc consts -- 0.9265 1.0565 1.3834 IR Inten -- 2.7236 1.7788 3.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 -0.02 0.00 -0.03 -0.04 0.00 0.02 0.00 0.00 3 6 0.00 0.01 0.00 -0.03 0.07 0.00 0.02 -0.08 0.00 4 6 -0.01 0.00 0.00 0.07 0.01 0.00 0.08 0.02 0.00 5 6 0.00 0.04 0.00 -0.02 -0.05 0.00 0.01 -0.02 0.00 6 1 0.56 -0.33 0.00 0.00 0.00 0.00 0.17 -0.10 0.00 7 1 -0.44 -0.27 0.00 -0.37 -0.25 0.00 -0.02 -0.03 0.00 8 1 -0.01 0.14 0.00 -0.07 0.54 0.00 0.06 -0.50 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.57 0.33 0.00 10 1 -0.13 -0.06 0.00 0.50 0.21 0.00 0.46 0.20 0.00 11 1 0.01 0.51 0.00 -0.03 -0.44 0.00 0.01 0.04 0.00 12 7 -0.01 0.01 0.00 0.00 0.00 0.00 -0.12 0.07 0.00 19 20 21 A A A Frequencies -- 1374.2436 1416.2977 1523.9665 Red. masses -- 2.6543 1.4778 1.9698 Frc consts -- 2.9535 1.7465 2.6955 IR Inten -- 10.6605 3.0543 21.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.09 0.00 -0.01 0.01 0.00 -0.05 -0.09 0.00 2 6 -0.09 -0.06 0.00 -0.11 -0.08 0.00 0.14 0.04 0.00 3 6 0.00 0.19 0.00 0.03 0.00 0.00 -0.05 0.11 0.00 4 6 -0.17 -0.10 0.00 0.01 -0.03 0.00 0.12 0.01 0.00 5 6 0.01 0.11 0.00 0.02 0.14 0.00 -0.04 0.14 0.00 6 1 -0.38 0.22 0.00 0.39 -0.22 0.00 -0.06 -0.11 0.00 7 1 -0.14 -0.09 0.00 0.39 0.22 0.00 -0.38 -0.29 0.00 8 1 0.06 -0.50 0.00 0.02 0.23 0.00 -0.01 -0.47 0.00 9 1 -0.27 0.16 0.00 -0.43 0.25 0.00 -0.04 -0.07 0.00 10 1 0.46 0.19 0.00 -0.19 -0.13 0.00 -0.40 -0.24 0.00 11 1 0.01 0.16 0.00 0.01 -0.45 0.00 -0.06 -0.47 0.00 12 7 0.10 -0.06 0.00 0.04 -0.02 0.00 -0.04 -0.06 0.00 22 23 24 A A A Frequencies -- 1580.3078 1656.6651 1676.9271 Red. masses -- 2.0688 3.4733 4.7972 Frc consts -- 3.0441 5.6165 7.9482 IR Inten -- 47.9184 31.8516 33.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 0.19 -0.11 0.00 0.06 0.11 0.00 2 6 -0.04 0.09 0.00 -0.16 -0.02 0.00 -0.17 -0.20 0.00 3 6 -0.04 -0.12 0.00 0.13 -0.06 0.00 0.07 0.29 0.00 4 6 0.08 0.10 0.00 0.12 -0.08 0.00 0.22 0.20 0.00 5 6 -0.10 -0.02 0.00 -0.07 0.15 0.00 -0.09 -0.25 0.00 6 1 -0.42 0.24 0.00 -0.20 0.11 0.00 0.07 0.13 0.00 7 1 -0.16 0.04 0.00 0.12 0.17 0.00 0.29 0.06 0.00 8 1 -0.10 0.34 0.00 0.15 0.00 0.00 0.15 -0.45 0.00 9 1 -0.52 0.30 0.00 0.67 -0.39 0.00 -0.07 -0.12 0.00 10 1 -0.35 -0.09 0.00 0.08 -0.13 0.00 -0.46 -0.10 0.00 11 1 -0.12 0.12 0.00 -0.09 -0.19 0.00 -0.09 0.28 0.00 12 7 0.06 -0.03 0.00 -0.23 0.13 0.00 -0.06 -0.11 0.00 25 26 27 A A A Frequencies -- 3224.3566 3240.4013 3242.0546 Red. masses -- 1.0919 1.0919 1.0951 Frc consts -- 6.6884 6.7552 6.7818 IR Inten -- 0.2505 1.1067 10.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 2 6 -0.01 0.02 0.00 0.03 -0.05 0.00 0.03 -0.04 0.00 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 5 6 0.02 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 6 1 0.46 0.80 0.00 0.02 0.02 0.00 0.17 0.30 0.00 7 1 0.13 -0.22 0.00 -0.35 0.57 0.00 -0.27 0.45 0.00 8 1 -0.06 0.00 0.00 0.32 0.03 0.00 0.32 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.03 -0.05 0.00 0.12 -0.26 0.00 -0.15 0.33 0.00 11 1 -0.25 0.00 0.00 -0.60 0.01 0.00 0.60 -0.02 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 -- 3252.8702 3254.2218 3570.1166 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8465 6.8668 8.1148 IR Inten -- 20.1392 0.4457 158.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 3 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.05 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 7 1 0.16 -0.27 0.00 0.17 -0.28 0.00 0.00 0.00 0.00 8 1 0.65 0.06 0.00 0.59 0.05 0.00 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.50 0.86 0.00 10 1 0.26 -0.56 0.00 -0.27 0.58 0.00 -0.01 0.01 0.00 11 1 0.29 0.00 0.00 -0.35 0.01 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 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 -- 312.01475 318.59072 630.60547 X 0.50034 0.86583 -0.00032 Y 0.86583 -0.50034 0.00064 Z -0.00040 0.00059 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27760 0.27187 0.13735 Rotational constants (GHZ): 5.78415 5.66476 2.86192 Zero-point vibrational energy 270674.6 (Joules/Mol) 64.69279 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.34 581.89 892.70 928.40 973.46 (Kelvin) 1075.27 1227.63 1270.50 1427.21 1447.32 1471.19 1507.70 1513.82 1557.33 1564.50 1726.23 1768.24 1870.18 1977.23 2037.73 2192.65 2273.71 2383.57 2412.72 4639.12 4662.21 4664.59 4680.15 4682.09 5136.60 Zero-point correction= 0.103095 (Hartree/Particle) Thermal correction to Energy= 0.107467 Thermal correction to Enthalpy= 0.108411 Thermal correction to Gibbs Free Energy= 0.075594 Sum of electronic and zero-point Energies= -248.564971 Sum of electronic and thermal Energies= -248.560599 Sum of electronic and thermal Enthalpies= -248.559654 Sum of electronic and thermal Free Energies= -248.592472 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.855 69.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.659 10.893 4.373 Vibration 1 0.759 1.488 0.994 Vibration 2 0.770 1.461 0.946 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.169501D-34 -34.770827 -80.062787 Total V=0 0.445924D+13 12.649261 29.126000 Vib (Bot) 0.671810D-47 -47.172754 -108.619279 Vib (Bot) 1 0.458019D+00 -0.339116 -0.780844 Vib (Bot) 2 0.439268D+00 -0.357270 -0.822645 Vib (Bot) 3 0.235585D+00 -0.627853 -1.445686 Vib (V=0) 0.176740D+01 0.247334 0.569508 Vib (V=0) 1 0.117807D+01 0.071172 0.163879 Vib (V=0) 2 0.116555D+01 0.066531 0.153193 Vib (V=0) 3 0.105272D+01 0.022313 0.051378 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896250D+05 4.952429 11.403390 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086822 0.000133468 -0.000000166 2 6 -0.000017475 -0.000107854 -0.000000080 3 6 0.000101766 -0.000017875 0.000000260 4 6 -0.000083902 0.000073400 -0.000000115 5 6 -0.000085014 -0.000054470 0.000000079 6 1 -0.000004268 -0.000005938 0.000000022 7 1 -0.000047542 0.000009331 -0.000000029 8 1 -0.000028330 0.000030566 -0.000000051 9 1 0.000029441 0.000053807 0.000000025 10 1 0.000042571 -0.000008478 0.000000116 11 1 0.000032143 -0.000038429 -0.000000039 12 7 -0.000026213 -0.000067528 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133468 RMS 0.000049477 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 --- 0.01361 0.01382 0.02982 0.03186 0.05235 Eigenvalues --- 0.05353 0.06185 0.06612 0.07118 0.08050 Eigenvalues --- 0.08065 0.10768 0.10904 0.18494 0.20077 Eigenvalues --- 0.20297 0.20658 0.20798 0.29582 0.40333 Eigenvalues --- 0.42033 0.71183 0.72453 0.86999 1.04831 Eigenvalues --- 1.09424 1.18921 1.19062 1.33687 1.38337 Angle between quadratic step and forces= 59.73 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000006 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 -1.24271 0.00009 0.00000 0.00031 0.00031 -1.24240 Y1 0.80967 0.00013 0.00000 0.00051 0.00052 0.81018 Z1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X2 1.40061 -0.00002 0.00000 0.00018 0.00018 1.40079 Y2 0.80882 -0.00011 0.00000 -0.00021 -0.00020 0.80862 Z2 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 X3 2.67288 0.00010 0.00000 0.00027 0.00028 2.67316 Y3 3.09341 -0.00002 0.00000 -0.00015 -0.00015 3.09326 Z3 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 X4 -1.22223 -0.00008 0.00000 -0.00029 -0.00029 -1.22252 Y4 5.34252 0.00007 0.00000 0.00016 0.00016 5.34268 Z4 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 X5 -2.56491 -0.00009 0.00000 -0.00027 -0.00027 -2.56518 Y5 3.09853 -0.00005 0.00000 0.00007 0.00008 3.09861 Z5 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 X6 -2.26819 0.00000 0.00000 0.00027 0.00027 -2.26792 Y6 -0.96631 -0.00001 0.00000 0.00049 0.00049 -0.96582 Z6 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 X7 2.46956 -0.00005 0.00000 -0.00072 -0.00072 2.46884 Y7 -0.93772 0.00001 0.00000 -0.00064 -0.00064 -0.93835 Z7 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 X8 4.71280 -0.00003 0.00000 0.00013 0.00013 4.71293 Y8 3.26483 0.00003 0.00000 0.00068 0.00068 3.26552 Z8 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 X9 2.29309 0.00003 0.00000 -0.00011 -0.00011 2.29298 Y9 6.93312 0.00005 0.00000 -0.00017 -0.00016 6.93296 Z9 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 X10 -2.09363 0.00004 0.00000 0.00055 0.00055 -2.09308 Y10 7.19490 -0.00001 0.00000 0.00047 0.00048 7.19538 Z10 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 X11 -4.61192 0.00003 0.00000 -0.00019 -0.00019 -4.61211 Y11 3.15128 -0.00004 0.00000 -0.00098 -0.00097 3.15031 Z11 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 X12 1.33226 -0.00003 0.00000 -0.00016 -0.00016 1.33210 Y12 5.26914 -0.00007 0.00000 -0.00030 -0.00029 5.26885 Z12 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.515341D-07 Optimization completed. -- Stationary point found. 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 4 minutes 37.1 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 00:09:04 2013.