Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86296/Gau-22313.inp" -scrdir="/home/scan-user-1/run/86296/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22314. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6340804.cx1b/rwf ---------------------------------------- # freq mp2/6-311g(d,p) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33599 -1.12572 -0.00006 C -0.98728 -0.71064 -0.00008 C -0.98728 0.71064 0. C 0.33599 1.12572 0.00007 N 1.12038 0. 0.00005 H 2.12773 0. 0.0001 H 0.77289 -2.11339 -0.0001 H -1.8503 -1.36124 -0.00015 H -1.8503 1.36124 0. H 0.77289 2.11339 0.00014 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 0.335986 -1.125716 -0.000056 2 6 0 -0.987283 -0.710643 -0.000076 3 6 0 -0.987282 0.710643 0.000002 4 6 0 0.335986 1.125716 0.000073 5 7 0 1.120375 0.000000 0.000048 6 1 0 2.127735 0.000000 0.000104 7 1 0 0.772892 -2.113385 -0.000099 8 1 0 -1.850295 -1.361237 -0.000146 9 1 0 -1.850295 1.361237 0.000004 10 1 0 0.772892 2.113385 0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386840 0.000000 3 C 2.263460 1.421286 0.000000 4 C 2.251432 2.263461 1.386840 0.000000 5 N 1.372043 2.224238 2.224237 1.372043 0.000000 6 H 2.116034 3.195051 3.195050 2.116034 1.007360 7 H 1.079989 2.250756 3.327664 3.268434 2.141761 8 H 2.198930 1.080769 2.244433 3.311308 3.267697 9 H 3.311308 2.244432 1.080770 2.198930 3.267697 10 H 3.268434 3.327664 2.250755 1.079989 2.141761 6 7 8 9 10 6 H 0.000000 7 H 2.510378 0.000000 8 H 4.204484 2.728889 0.000000 9 H 4.204484 4.353632 2.722474 0.000000 10 H 2.510378 4.226770 4.353632 2.728889 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 -0.335976 -1.125719 0.000056 2 6 0 0.987289 -0.710634 0.000076 3 6 0 0.987276 0.710652 -0.000002 4 6 0 -0.335996 1.125713 -0.000073 5 7 0 -1.120375 -0.000010 -0.000048 6 1 0 -2.127735 -0.000018 -0.000104 7 1 0 -0.772874 -2.113392 0.000099 8 1 0 1.850307 -1.361221 0.000146 9 1 0 1.850283 1.361253 -0.000004 10 1 0 -0.772910 2.113378 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1435528 8.9689783 4.5277121 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6318102142 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=27424915. 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. SCF Done: E(RHF) = -208.858006739 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0014 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14946050D+02 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 4158999 words. Estimated scratch disk usage= 49543926 words. Actual scratch disk usage= 45619446 words. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3463783242D-01 E2= -0.9623749808D-01 alpha-beta T2 = 0.1871147318D+00 E2= -0.5432642759D+00 beta-beta T2 = 0.3463783242D-01 E2= -0.9623749808D-01 ANorm= 0.1120888218D+01 E2 = -0.7357392720D+00 EUMP2 = -0.20959374601070D+03 G2DrvN: will do 11 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=1111111111 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=27358872. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 33. 30 vectors produced by pass 0 Test12= 5.56D-15 3.03D-09 XBig12= 1.85D+01 2.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.56D-15 3.03D-09 XBig12= 1.07D+00 2.47D-01. 30 vectors produced by pass 2 Test12= 5.56D-15 3.03D-09 XBig12= 1.51D-02 3.13D-02. 30 vectors produced by pass 3 Test12= 5.56D-15 3.03D-09 XBig12= 1.20D-04 2.79D-03. 30 vectors produced by pass 4 Test12= 5.56D-15 3.03D-09 XBig12= 8.60D-07 2.12D-04. 30 vectors produced by pass 5 Test12= 5.56D-15 3.03D-09 XBig12= 3.79D-09 1.23D-05. 27 vectors produced by pass 6 Test12= 5.56D-15 3.03D-09 XBig12= 2.09D-11 7.56D-07. 10 vectors produced by pass 7 Test12= 5.56D-15 3.03D-09 XBig12= 8.77D-14 7.00D-08. 2 vectors produced by pass 8 Test12= 5.56D-15 3.03D-09 XBig12= 4.53D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 219 with 33 vectors. 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. MDV= 1703936000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 6741792 In DefCFB: NBatch= 1 ICI= 18 ICA=102 LFMax= 51 Large arrays: LIAPS= 110160000 LIARS= 30523500 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 1703467349 LASXX= 13908924 LTotXX= 13908924 LenRXX= 13908924 LTotAB= 14256864 MaxLAS= 17010000 LenRXY= 17010000 NonZer= 27817848 LenScr= 42493440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 73412364 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3463783242D-01 E2= -0.9623749808D-01 alpha-beta T2 = 0.1871147318D+00 E2= -0.5432642758D+00 beta-beta T2 = 0.3463783242D-01 E2= -0.9623749808D-01 ANorm= 0.1585175319D+01 E2 = -0.7357392720D+00 EUMP2 = -0.20959374601070D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.68D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-07 Max=9.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.81D-10 Max=7.22D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.46D-11 Max=1.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. R2 and R3 integrals will be kept in memory, NReq= 63023625. DD1Dir will call FoFMem 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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) 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.60216 -11.24987 -11.24983 -11.20723 -11.20619 Alpha occ. eigenvalues -- -1.28657 -1.03625 -0.97154 -0.78950 -0.76273 Alpha occ. eigenvalues -- -0.73189 -0.58771 -0.58038 -0.56205 -0.54179 Alpha occ. eigenvalues -- -0.52451 -0.34239 -0.29205 Alpha virt. eigenvalues -- 0.14924 0.18498 0.19152 0.19272 0.21535 Alpha virt. eigenvalues -- 0.22306 0.23969 0.38246 0.38946 0.41077 Alpha virt. eigenvalues -- 0.45314 0.46796 0.55585 0.59663 0.59772 Alpha virt. eigenvalues -- 0.61254 0.61617 0.63728 0.66929 0.67890 Alpha virt. eigenvalues -- 0.68359 0.77188 0.79957 0.81779 0.84962 Alpha virt. eigenvalues -- 0.85903 0.89405 0.89750 0.94481 0.98384 Alpha virt. eigenvalues -- 1.01461 1.02208 1.05886 1.16256 1.17073 Alpha virt. eigenvalues -- 1.19609 1.24815 1.33581 1.37149 1.37501 Alpha virt. eigenvalues -- 1.42403 1.43500 1.56571 1.72353 1.75265 Alpha virt. eigenvalues -- 1.80941 1.82310 1.83544 1.84341 1.89412 Alpha virt. eigenvalues -- 1.94630 1.95219 1.98935 2.05883 2.09291 Alpha virt. eigenvalues -- 2.10915 2.12309 2.17851 2.23436 2.26378 Alpha virt. eigenvalues -- 2.28812 2.29142 2.40986 2.43540 2.58603 Alpha virt. eigenvalues -- 2.60148 2.68679 2.77039 2.78475 2.84838 Alpha virt. eigenvalues -- 2.85759 2.86515 2.91805 2.94712 2.98005 Alpha virt. eigenvalues -- 3.00671 3.01745 3.02167 3.03109 3.14436 Alpha virt. eigenvalues -- 3.17322 3.24838 3.30576 3.39645 3.58742 Alpha virt. eigenvalues -- 3.69666 3.78665 3.83923 3.87188 3.95751 Alpha virt. eigenvalues -- 4.18776 4.25344 4.43466 4.48515 4.68550 Alpha virt. eigenvalues -- 5.39497 5.60234 24.81454 25.05665 25.26734 Alpha virt. eigenvalues -- 25.34637 37.01018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.829977 0.599093 -0.126491 -0.153615 0.399303 -0.029080 2 C 0.599093 4.914168 0.520624 -0.126491 -0.086906 0.005580 3 C -0.126491 0.520624 4.914168 0.599093 -0.086906 0.005580 4 C -0.153615 -0.126491 0.599093 4.829976 0.399303 -0.029080 5 N 0.399303 -0.086906 -0.086906 0.399303 6.448542 0.384472 6 H -0.029080 0.005580 0.005580 -0.029080 0.384472 0.433582 7 H 0.426656 -0.029902 0.003362 0.004006 -0.030008 -0.002603 8 H -0.033150 0.432736 -0.035612 0.007581 0.002816 -0.000218 9 H 0.007581 -0.035612 0.432736 -0.033150 0.002816 -0.000218 10 H 0.004006 0.003362 -0.029902 0.426656 -0.030008 -0.002603 7 8 9 10 1 C 0.426656 -0.033150 0.007581 0.004006 2 C -0.029902 0.432736 -0.035612 0.003362 3 C 0.003362 -0.035612 0.432736 -0.029902 4 C 0.004006 0.007581 -0.033150 0.426656 5 N -0.030008 0.002816 0.002816 -0.030008 6 H -0.002603 -0.000218 -0.000218 -0.002603 7 H 0.520276 -0.000732 -0.000126 -0.000156 8 H -0.000732 0.533110 -0.002527 -0.000126 9 H -0.000126 -0.002527 0.533110 -0.000732 10 H -0.000156 -0.000126 -0.000732 0.520276 Mulliken charges: 1 1 C 0.075720 2 C -0.196651 3 C -0.196651 4 C 0.075720 5 N -0.403424 6 H 0.234587 7 H 0.109228 8 H 0.096121 9 H 0.096121 10 H 0.109228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184948 2 C -0.100529 3 C -0.100529 4 C 0.184948 5 N -0.168837 APT charges: 1 1 C 0.022656 2 C -0.106094 3 C -0.106093 4 C 0.022656 5 N -0.350238 6 H 0.242802 7 H 0.073106 8 H 0.064050 9 H 0.064049 10 H 0.073107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095762 2 C -0.042044 3 C -0.042044 4 C 0.095762 5 N -0.107436 Electronic spatial extent (au): = 306.7276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9742 Y= 0.0000 Z= -0.0001 Tot= 1.9742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4915 YY= -26.4605 ZZ= -34.4861 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6545 YY= 1.6855 ZZ= -6.3400 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6520 YYY= -0.0001 ZZZ= -0.0003 XYY= -3.2830 XXY= -0.0001 XXZ= -0.0005 XZZ= -2.5193 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9956 YYYY= -172.9184 ZZZZ= -38.8276 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0001 YYYZ= 0.0022 ZZZX= -0.0033 ZZZY= 0.0053 XXYY= -54.7256 XXZZ= -41.3767 YYZZ= -44.3513 XXYZ= 0.0008 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 1.606318102142D+02 E-N=-8.084872413096D+02 KE= 2.085569049856D+02 Exact polarizability: 53.120 0.000 54.593 0.001 -0.002 23.892 Approx polarizability: 52.355 0.000 49.779 0.001 -0.001 26.666 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0256 -0.2691 0.0008 0.0008 0.0009 0.9353 Low frequencies --- 439.8322 579.2261 635.7775 Diagonal vibrational polarizability: 1.0941029 0.8612553 17.8838234 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 -- 439.8322 579.2261 635.7775 Red. masses -- 1.5669 7.3139 2.5674 Frc consts -- 0.1786 1.4458 0.6114 IR Inten -- 63.8660 0.0000 1.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 0.20 2 6 0.00 0.00 -0.01 0.00 0.00 0.44 0.00 0.00 -0.11 3 6 0.00 0.00 -0.01 0.00 0.00 -0.44 0.00 0.00 -0.11 4 6 0.00 0.00 -0.06 0.00 0.00 0.30 0.00 0.00 0.20 5 7 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.17 6 1 0.00 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 -0.79 7 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 0.31 8 1 0.00 0.00 0.13 0.00 0.00 0.44 0.00 0.00 0.14 9 1 0.00 0.00 0.13 0.00 0.00 -0.44 0.00 0.00 0.14 10 1 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.31 4 5 6 A A A Frequencies -- 644.0301 707.9402 783.1168 Red. masses -- 1.2521 1.1448 1.1358 Frc consts -- 0.3060 0.3381 0.4104 IR Inten -- 0.0000 159.5690 8.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.04 2 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.06 3 6 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.06 4 6 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 6 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.25 7 1 0.00 0.00 0.68 0.00 0.00 -0.53 0.00 0.00 -0.45 8 1 0.00 0.00 0.18 0.00 0.00 -0.44 0.00 0.00 0.51 9 1 0.00 0.00 -0.18 0.00 0.00 -0.44 0.00 0.00 0.51 10 1 0.00 0.00 -0.68 0.00 0.00 -0.53 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 798.1440 869.4065 891.8929 Red. masses -- 1.0834 5.1755 3.7822 Frc consts -- 0.4066 2.3049 1.7726 IR Inten -- 0.0000 1.0959 0.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.16 0.18 0.00 0.04 0.23 0.00 2 6 0.00 0.00 0.06 0.26 -0.24 0.00 0.13 0.02 0.00 3 6 0.00 0.00 -0.06 -0.26 -0.24 0.00 0.13 -0.02 0.00 4 6 0.00 0.00 0.00 -0.16 0.18 0.00 0.04 -0.23 0.00 5 7 0.00 0.00 0.00 0.00 0.11 0.00 -0.30 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.35 0.00 -0.31 0.00 0.00 7 1 0.00 0.00 0.23 -0.14 0.31 0.00 0.40 0.08 0.00 8 1 0.00 0.00 -0.67 0.35 -0.13 0.00 -0.17 -0.38 0.00 9 1 0.00 0.00 0.67 -0.35 -0.13 0.00 -0.17 0.38 0.00 10 1 0.00 0.00 -0.23 0.14 0.31 0.00 0.40 -0.08 0.00 10 11 12 A A A Frequencies -- 1047.5826 1067.8776 1110.0557 Red. masses -- 1.3709 1.3371 1.3715 Frc consts -- 0.8864 0.8984 0.9957 IR Inten -- 24.6074 24.1256 6.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.05 0.09 0.00 0.05 -0.10 0.00 2 6 -0.02 0.09 0.00 -0.06 -0.01 0.00 -0.06 -0.03 0.00 3 6 -0.02 -0.09 0.00 0.06 -0.01 0.00 -0.06 0.03 0.00 4 6 0.03 0.03 0.00 -0.05 0.09 0.00 0.05 0.10 0.00 5 7 -0.10 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 6 1 -0.11 0.00 0.00 0.00 -0.33 0.00 -0.01 0.00 0.00 7 1 0.30 -0.16 0.00 0.34 -0.03 0.00 0.49 -0.29 0.00 8 1 0.30 0.52 0.00 -0.37 -0.42 0.00 -0.26 -0.30 0.00 9 1 0.30 -0.52 0.00 0.37 -0.42 0.00 -0.26 0.30 0.00 10 1 0.30 0.16 0.00 -0.34 -0.03 0.00 0.49 0.29 0.00 13 14 15 A A A Frequencies -- 1175.5749 1181.2713 1310.7681 Red. masses -- 1.1893 5.2521 1.3603 Frc consts -- 0.9684 4.3180 1.3770 IR Inten -- 2.8350 2.7128 1.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.06 -0.25 0.00 0.07 -0.06 0.00 2 6 0.03 -0.03 0.00 0.22 -0.20 0.00 0.06 0.06 0.00 3 6 -0.03 -0.03 0.00 0.22 0.20 0.00 -0.06 0.06 0.00 4 6 -0.03 -0.03 0.00 -0.06 0.25 0.00 -0.07 -0.06 0.00 5 7 0.00 0.09 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.72 0.00 -0.29 0.00 0.00 0.00 0.39 0.00 7 1 0.44 -0.21 0.00 -0.32 -0.18 0.00 -0.40 0.14 0.00 8 1 0.01 -0.06 0.00 0.36 -0.09 0.00 -0.28 -0.39 0.00 9 1 -0.01 -0.06 0.00 0.36 0.09 0.00 0.28 -0.39 0.00 10 1 -0.44 -0.21 0.00 -0.32 0.18 0.00 0.40 0.14 0.00 16 17 18 A A A Frequencies -- 1437.3152 1501.3244 1515.1826 Red. masses -- 4.5364 3.9223 2.9270 Frc consts -- 5.5216 5.2088 3.9591 IR Inten -- 4.1349 11.1347 7.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.00 0.15 -0.17 0.00 0.25 -0.06 0.00 2 6 0.14 0.34 0.00 -0.10 0.00 0.00 -0.10 0.04 0.00 3 6 0.14 -0.34 0.00 0.10 0.00 0.00 -0.10 -0.04 0.00 4 6 -0.09 0.13 0.00 -0.15 -0.17 0.00 0.25 0.06 0.00 5 7 0.00 0.00 0.00 0.00 0.35 0.00 -0.14 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 -0.85 0.00 -0.16 0.00 0.00 7 1 -0.20 -0.11 0.00 -0.04 -0.10 0.00 -0.53 0.28 0.00 8 1 -0.40 -0.36 0.00 -0.07 0.04 0.00 -0.20 -0.05 0.00 9 1 -0.40 0.36 0.00 0.07 0.04 0.00 -0.20 0.05 0.00 10 1 -0.20 0.11 0.00 0.04 -0.10 0.00 -0.53 -0.28 0.00 19 20 21 A A A Frequencies -- 1564.9748 3272.4216 3283.3325 Red. masses -- 3.0429 1.0878 1.0933 Frc consts -- 4.3908 6.8631 6.9442 IR Inten -- 2.6290 1.9656 2.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 6 0.20 0.08 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 3 6 -0.20 0.08 0.00 0.05 0.03 0.00 -0.04 -0.03 0.00 4 6 0.20 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 7 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.57 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.21 -0.27 0.00 0.12 0.27 0.00 0.18 0.41 0.00 8 1 -0.08 -0.35 0.00 0.51 -0.38 0.00 0.43 -0.33 0.00 9 1 0.08 -0.35 0.00 -0.51 -0.38 0.00 0.43 0.33 0.00 10 1 -0.21 -0.27 0.00 -0.12 0.27 0.00 0.18 -0.41 0.00 22 23 24 A A A Frequencies -- 3297.6040 3304.3090 3703.4417 Red. masses -- 1.1008 1.1086 1.0815 Frc consts -- 7.0524 7.1318 8.7398 IR Inten -- 3.1483 0.1666 76.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 4 6 -0.03 0.05 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 6 1 0.00 0.01 0.00 -0.02 0.00 0.00 1.00 0.00 0.00 7 1 -0.26 -0.59 0.00 0.22 0.50 0.00 0.00 0.01 0.00 8 1 0.23 -0.17 0.00 -0.35 0.27 0.00 0.00 0.00 0.00 9 1 -0.23 -0.17 0.00 -0.35 -0.27 0.00 0.00 0.00 0.00 10 1 0.26 -0.59 0.00 0.22 -0.50 0.00 0.00 -0.01 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 7 and mass 14.00307 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 Molecular mass: 67.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 197.37855 201.22038 398.59893 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 0.00006 Z 0.00004 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43882 0.43044 0.21730 Rotational constants (GHZ): 9.14355 8.96898 4.52771 Zero-point vibrational energy 216059.9 (Joules/Mol) 51.63957 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 632.82 833.38 914.74 926.61 1018.57 (Kelvin) 1126.73 1148.35 1250.88 1283.23 1507.24 1536.44 1597.12 1691.39 1699.58 1885.90 2067.97 2160.07 2180.01 2251.65 4708.28 4723.98 4744.51 4754.16 5328.42 Zero-point correction= 0.082293 (Hartree/Particle) Thermal correction to Energy= 0.086386 Thermal correction to Enthalpy= 0.087330 Thermal correction to Gibbs Free Energy= 0.055835 Sum of electronic and zero-point Energies= -209.511453 Sum of electronic and thermal Energies= -209.507360 Sum of electronic and thermal Enthalpies= -209.506416 Sum of electronic and thermal Free Energies= -209.537911 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.208 15.308 66.287 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.526 Rotational 0.889 2.981 24.274 Vibrational 52.431 9.346 3.486 Vibration 1 0.800 1.383 0.827 Vibration 2 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.207759D-25 -25.682439 -59.136002 Total V=0 0.147768D+13 12.169581 28.021495 Vib (Bot) 0.213788D-37 -37.670017 -86.738420 Vib (Bot) 1 0.393091D+00 -0.405507 -0.933713 Vib (Bot) 2 0.263283D+00 -0.579578 -1.334527 Vib (V=0) 0.152056D+01 0.182002 0.419076 Vib (V=0) 1 0.113602D+01 0.055386 0.127530 Vib (V=0) 2 0.106508D+01 0.027383 0.063052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215763D+08 7.333978 16.887107 Rotational 0.450402D+05 4.653600 10.715311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002172 0.000001307 0.000001793 2 6 -0.000000770 -0.000001845 -0.000000942 3 6 -0.000002468 0.000002050 -0.000000271 4 6 0.000002840 -0.000001194 0.000001363 5 7 -0.000002077 -0.000000065 -0.000001627 6 1 0.000000483 -0.000000009 -0.000000623 7 1 0.000000048 0.000000364 0.000000321 8 1 -0.000000373 0.000000618 -0.000000194 9 1 0.000000116 -0.000000853 -0.000000054 10 1 0.000000030 -0.000000372 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002840 RMS 0.000001232 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 --- 0.01388 0.02202 0.02645 0.04385 0.04643 Eigenvalues --- 0.04798 0.04986 0.05860 0.06176 0.16133 Eigenvalues --- 0.16281 0.17475 0.18560 0.19517 0.22205 Eigenvalues --- 0.41271 0.43820 0.78218 0.83837 1.12041 Eigenvalues --- 1.13872 1.27156 1.29660 1.34652 Angle between quadratic step and forces= 67.16 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.63492 0.00000 0.00000 0.00000 0.00000 0.63492 Y1 -2.12729 0.00000 0.00000 0.00000 0.00000 -2.12729 Z1 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 X2 -1.86569 0.00000 0.00000 0.00000 0.00000 -1.86570 Y2 -1.34292 0.00000 0.00000 0.00000 0.00000 -1.34292 Z2 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 X3 -1.86569 0.00000 0.00000 0.00000 0.00000 -1.86570 Y3 1.34292 0.00000 0.00000 0.00000 0.00000 1.34292 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.63492 0.00000 0.00000 0.00000 0.00000 0.63492 Y4 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 Z4 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 X5 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00009 X6 4.02084 0.00000 0.00000 0.00000 0.00000 4.02084 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00016 X7 1.46055 0.00000 0.00000 0.00001 0.00001 1.46056 Y7 -3.99372 0.00000 0.00000 0.00000 0.00000 -3.99371 Z7 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 X8 -3.49655 0.00000 0.00000 -0.00001 -0.00001 -3.49656 Y8 -2.57237 0.00000 0.00000 0.00001 0.00001 -2.57236 Z8 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 X9 -3.49655 0.00000 0.00000 -0.00001 -0.00001 -3.49656 Y9 2.57237 0.00000 0.00000 -0.00001 -0.00001 2.57236 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X10 1.46055 0.00000 0.00000 0.00001 0.00001 1.46056 Y10 3.99372 0.00000 0.00000 0.00000 0.00000 3.99371 Z10 0.00027 0.00000 0.00000 0.00002 0.00002 0.00029 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.786916D-11 Optimization completed. -- Stationary point found. 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 15 minutes 32.8 seconds. File lengths (MBytes): RWF= 1203 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 12:50:54 2014.