Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86491/Gau-19112.inp" -scrdir="/home/scan-user-1/run/86491/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19113. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6347639.cx1b/rwf ------------------------------------------ # freq mp2/6-311+g(2d,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=112,11=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 -0.33477 -1.12494 0.00005 C 0.9859 -0.70964 0.00008 C 0.9859 0.70964 0. C -0.33477 1.12494 -0.00008 N -1.11997 0. -0.00004 H -2.1286 0. -0.00008 H -0.76983 -2.11264 0.00008 H 1.84726 -1.36129 0.00016 H 1.84726 1.36129 0. H -0.76983 2.11264 -0.00015 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 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384431 0.000000 3 C 2.260501 1.419280 0.000000 4 C 2.249884 2.260501 1.384431 0.000000 5 N 1.371874 2.222228 2.222228 1.371874 0.000000 6 H 2.117382 3.194321 3.194321 2.117382 1.008623 7 H 1.079269 2.247443 3.323830 3.266680 2.141457 8 H 2.194792 1.080086 2.242921 3.307962 3.264595 9 H 3.307962 2.242921 1.080086 2.194792 3.264595 10 H 3.266681 3.323830 2.247443 1.079269 2.141457 6 7 8 9 10 6 H 0.000000 7 H 2.511869 0.000000 8 H 4.202444 2.722807 0.000000 9 H 4.202444 4.349407 2.722584 0.000000 10 H 2.511869 4.225276 4.349407 2.722807 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 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1571479 8.9890817 4.5361683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7704130656 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= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=96622275. 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) = -208.867477311 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064415D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 8643159 words. Estimated scratch disk usage= 134796005 words. Actual scratch disk usage= 123076325 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 = 0.3689827000D-01 E2= -0.1012439220D+00 alpha-beta T2 = 0.1956677834D+00 E2= -0.5708593751D+00 beta-beta T2 = 0.3689827000D-01 E2= -0.1012439220D+00 ANorm= 0.1126705074D+01 E2 = -0.7733472191D+00 EUMP2 = -0.20964082452986D+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=96510712. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 33. 30 vectors produced by pass 0 Test12= 8.02D-15 3.03D-09 XBig12= 2.06D+01 2.21D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.02D-15 3.03D-09 XBig12= 1.38D+00 3.00D-01. 30 vectors produced by pass 2 Test12= 8.02D-15 3.03D-09 XBig12= 1.90D-02 4.13D-02. 30 vectors produced by pass 3 Test12= 8.02D-15 3.03D-09 XBig12= 1.92D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.02D-15 3.03D-09 XBig12= 2.01D-06 2.70D-04. 30 vectors produced by pass 5 Test12= 8.02D-15 3.03D-09 XBig12= 1.84D-08 2.76D-05. 28 vectors produced by pass 6 Test12= 8.02D-15 3.03D-09 XBig12= 1.73D-10 3.18D-06. 14 vectors produced by pass 7 Test12= 8.02D-15 3.03D-09 XBig12= 1.29D-12 2.36D-07. 3 vectors produced by pass 8 Test12= 8.02D-15 3.03D-09 XBig12= 1.00D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 225 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 = 14002632 In DefCFB: NBatch= 1 ICI= 18 ICA=147 LFMax= 49 Large arrays: LIAPS= 305613000 LIARS= 93999150 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 1703179602 LASXX= 37454004 LTotXX= 37454004 LenRXX= 37454004 LTotAB= 38126349 MaxLAS= 45738000 LenRXY= 45738000 NonZer= 74908008 LenScr= 113141760 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 196333764 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 = 0.3689827000D-01 E2= -0.1012439220D+00 alpha-beta T2 = 0.1956677834D+00 E2= -0.5708593751D+00 beta-beta T2 = 0.3689827000D-01 E2= -0.1012439220D+00 ANorm= 0.1593401596D+01 E2 = -0.7733472191D+00 EUMP2 = -0.20964082452986D+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=3.83D-03 Max=5.04D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-05 Max=5.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.36D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-10 Max=1.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-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= 239901200. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.60765 -11.25414 -11.25410 -11.21148 -11.21042 Alpha occ. eigenvalues -- -1.29170 -1.04198 -0.97660 -0.79387 -0.76774 Alpha occ. eigenvalues -- -0.73650 -0.59290 -0.58465 -0.56526 -0.54707 Alpha occ. eigenvalues -- -0.53063 -0.34599 -0.29534 Alpha virt. eigenvalues -- 0.06130 0.07869 0.08583 0.09929 0.11097 Alpha virt. eigenvalues -- 0.11124 0.14563 0.14640 0.14746 0.15482 Alpha virt. eigenvalues -- 0.16212 0.16903 0.19942 0.20895 0.21909 Alpha virt. eigenvalues -- 0.22717 0.23376 0.27382 0.28001 0.28291 Alpha virt. eigenvalues -- 0.30387 0.31212 0.32379 0.33578 0.34561 Alpha virt. eigenvalues -- 0.35588 0.39034 0.40874 0.42326 0.51105 Alpha virt. eigenvalues -- 0.56830 0.58535 0.61745 0.66985 0.67247 Alpha virt. eigenvalues -- 0.69461 0.72668 0.73248 0.75419 0.75741 Alpha virt. eigenvalues -- 0.75770 0.77778 0.82394 0.82993 0.86894 Alpha virt. eigenvalues -- 0.91783 0.92021 0.93318 0.93892 0.94727 Alpha virt. eigenvalues -- 0.95202 0.97313 0.99023 1.02718 1.03664 Alpha virt. eigenvalues -- 1.04009 1.07838 1.12253 1.13449 1.18570 Alpha virt. eigenvalues -- 1.24310 1.24524 1.32784 1.34287 1.41461 Alpha virt. eigenvalues -- 1.44939 1.47081 1.51881 1.52019 1.53846 Alpha virt. eigenvalues -- 1.60867 1.61886 1.62617 1.66254 1.68942 Alpha virt. eigenvalues -- 1.69803 1.75673 1.80544 1.83590 1.90618 Alpha virt. eigenvalues -- 1.92533 2.03726 2.05132 2.13927 2.14263 Alpha virt. eigenvalues -- 2.36738 2.40771 2.42383 2.48317 2.61948 Alpha virt. eigenvalues -- 2.72972 2.74798 2.83188 2.94153 2.96752 Alpha virt. eigenvalues -- 2.98669 3.02203 3.06968 3.11844 3.13700 Alpha virt. eigenvalues -- 3.14757 3.20545 3.25312 3.38442 3.39798 Alpha virt. eigenvalues -- 3.44333 3.50008 3.51576 3.52587 3.58854 Alpha virt. eigenvalues -- 3.58904 3.61313 3.74686 3.76587 3.80814 Alpha virt. eigenvalues -- 3.84162 3.94282 3.96315 3.96849 3.96909 Alpha virt. eigenvalues -- 3.99222 4.02030 4.02768 4.08360 4.08655 Alpha virt. eigenvalues -- 4.09932 4.12288 4.30460 4.30765 4.37458 Alpha virt. eigenvalues -- 4.40055 4.41335 4.88572 5.00074 5.27850 Alpha virt. eigenvalues -- 5.41930 5.44998 5.45286 5.75023 5.84967 Alpha virt. eigenvalues -- 5.99763 6.04914 24.89917 25.16717 25.25144 Alpha virt. eigenvalues -- 25.26680 37.02619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973298 0.644231 -0.068024 -0.160038 0.327624 -0.040470 2 C 0.644231 4.723407 0.525526 -0.068024 -0.097889 0.007777 3 C -0.068024 0.525526 4.723407 0.644231 -0.097889 0.007777 4 C -0.160038 -0.068024 0.644231 4.973298 0.327624 -0.040470 5 N 0.327624 -0.097889 -0.097889 0.327624 6.500184 0.416607 6 H -0.040470 0.007777 0.007777 -0.040470 0.416607 0.392101 7 H 0.412509 -0.011695 0.000413 0.008938 -0.037749 -0.002662 8 H -0.048830 0.437899 -0.037181 0.007905 0.008900 -0.000191 9 H 0.007905 -0.037181 0.437899 -0.048830 0.008900 -0.000191 10 H 0.008938 0.000413 -0.011695 0.412509 -0.037749 -0.002662 7 8 9 10 1 C 0.412509 -0.048830 0.007905 0.008938 2 C -0.011695 0.437899 -0.037181 0.000413 3 C 0.000413 -0.037181 0.437899 -0.011695 4 C 0.008938 0.007905 -0.048830 0.412509 5 N -0.037749 0.008900 0.008900 -0.037749 6 H -0.002662 -0.000191 -0.000191 -0.002662 7 H 0.517271 -0.001972 -0.000102 -0.000115 8 H -0.001972 0.541299 -0.002260 -0.000102 9 H -0.000102 -0.002260 0.541299 -0.001972 10 H -0.000115 -0.000102 -0.001972 0.517271 Mulliken charges: 1 1 C -0.057145 2 C -0.124463 3 C -0.124463 4 C -0.057145 5 N -0.318563 6 H 0.262384 7 H 0.115165 8 H 0.094533 9 H 0.094533 10 H 0.115165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058020 2 C -0.029930 3 C -0.029930 4 C 0.058020 5 N -0.056179 APT charges: 1 1 C 0.010629 2 C -0.109745 3 C -0.109745 4 C 0.010629 5 N -0.358313 6 H 0.245504 7 H 0.082762 8 H 0.072758 9 H 0.072758 10 H 0.082762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093391 2 C -0.036987 3 C -0.036987 4 C 0.093391 5 N -0.112809 Electronic spatial extent (au): = 307.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9013 Y= 0.0000 Z= -0.0001 Tot= 1.9013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6546 YY= -26.8848 ZZ= -35.2634 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9463 YY= 1.7161 ZZ= -6.6624 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3863 YYY= 0.0000 ZZZ= -0.0003 XYY= -3.3624 XXY= 0.0000 XXZ= -0.0003 XZZ= -2.5062 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7485 YYYY= -177.5211 ZZZZ= -45.0498 XXXY= 0.0000 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= -0.0034 ZZZY= 0.0055 XXYY= -55.7396 XXZZ= -43.3601 YYZZ= -47.3254 XXYZ= 0.0007 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.607704130656D+02 E-N=-8.086145918255D+02 KE= 2.085548578208D+02 Exact polarizability: 58.196 0.000 60.730 0.001 -0.001 37.652 Approx polarizability: 55.968 0.000 54.856 0.001 -0.001 38.466 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 --- -1.5731 -0.7369 0.0008 0.0009 0.0010 1.1724 Low frequencies --- 455.3110 615.3787 639.3606 Diagonal vibrational polarizability: 1.2343448 0.9132369 18.3423338 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 -- 455.3110 615.3787 639.3606 Red. masses -- 1.4895 4.4702 2.5938 Frc consts -- 0.1819 0.9974 0.6247 IR Inten -- 64.3643 0.0000 0.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 0.20 2 6 0.00 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 -0.11 3 6 0.00 0.00 -0.01 0.00 0.00 -0.34 0.00 0.00 -0.11 4 6 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 0.20 5 7 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.18 6 1 0.00 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 -0.76 7 1 0.00 0.00 -0.10 0.00 0.00 -0.35 0.00 0.00 0.37 8 1 0.00 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.10 9 1 0.00 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.10 10 1 0.00 0.00 -0.10 0.00 0.00 0.35 0.00 0.00 0.37 4 5 6 A A A Frequencies -- 640.2506 710.4986 779.1193 Red. masses -- 1.2784 1.1571 1.1621 Frc consts -- 0.3088 0.3441 0.4156 IR Inten -- 0.0000 179.2436 9.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.05 2 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.07 4 6 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.05 5 7 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.22 7 1 0.00 0.00 0.67 0.00 0.00 -0.54 0.00 0.00 -0.42 8 1 0.00 0.00 0.20 0.00 0.00 -0.43 0.00 0.00 0.54 9 1 0.00 0.00 -0.20 0.00 0.00 -0.43 0.00 0.00 0.54 10 1 0.00 0.00 -0.67 0.00 0.00 -0.54 0.00 0.00 -0.42 7 8 9 A A A Frequencies -- 804.9055 875.7283 895.2221 Red. masses -- 1.1735 5.1399 3.8506 Frc consts -- 0.4479 2.3224 1.8182 IR Inten -- 0.0000 1.4079 0.3183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.16 0.17 0.00 0.04 0.23 0.00 2 6 0.00 0.00 0.08 0.26 -0.24 0.00 0.13 0.02 0.00 3 6 0.00 0.00 -0.08 -0.26 -0.24 0.00 0.13 -0.02 0.00 4 6 0.00 0.00 0.02 -0.16 0.17 0.00 0.04 -0.23 0.00 5 7 0.00 0.00 0.00 0.00 0.12 0.00 -0.31 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.35 0.00 -0.32 0.00 0.00 7 1 0.00 0.00 0.21 -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 -0.16 -0.37 0.00 9 1 0.00 0.00 0.67 -0.35 -0.13 0.00 -0.16 0.37 0.00 10 1 0.00 0.00 -0.21 0.14 0.31 0.00 0.40 -0.08 0.00 10 11 12 A A A Frequencies -- 1038.4643 1060.8747 1101.3079 Red. masses -- 1.4316 1.3870 1.4343 Frc consts -- 0.9096 0.9197 1.0250 IR Inten -- 29.3699 26.3991 5.8625 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 0.05 0.09 0.00 -0.05 0.10 0.00 2 6 -0.02 0.10 0.00 -0.06 -0.01 0.00 0.06 0.05 0.00 3 6 -0.02 -0.10 0.00 0.06 -0.01 0.00 0.06 -0.05 0.00 4 6 0.04 0.05 0.00 -0.05 0.09 0.00 -0.05 -0.10 0.00 5 7 -0.10 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 6 1 -0.11 0.00 0.00 0.00 -0.38 0.00 0.01 0.00 0.00 7 1 0.33 -0.18 0.00 0.33 -0.02 0.00 -0.46 0.29 0.00 8 1 0.28 0.51 0.00 -0.37 -0.41 0.00 0.27 0.34 0.00 9 1 0.28 -0.51 0.00 0.37 -0.41 0.00 0.27 -0.34 0.00 10 1 0.33 0.18 0.00 -0.33 -0.02 0.00 -0.46 -0.29 0.00 13 14 15 A A A Frequencies -- 1164.8938 1166.1147 1311.6187 Red. masses -- 1.2100 4.7737 1.3416 Frc consts -- 0.9674 3.8246 1.3598 IR Inten -- 2.1458 1.8348 1.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.06 -0.23 0.00 0.07 -0.05 0.00 2 6 0.02 -0.03 0.00 0.22 -0.18 0.00 0.06 0.06 0.00 3 6 -0.02 -0.03 0.00 0.22 0.18 0.00 -0.06 0.06 0.00 4 6 -0.04 -0.03 0.00 -0.06 0.23 0.00 -0.07 -0.05 0.00 5 7 0.00 0.09 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.70 0.00 -0.27 0.00 0.00 0.00 0.35 0.00 7 1 0.44 -0.20 0.00 -0.38 -0.13 0.00 -0.41 0.15 0.00 8 1 -0.02 -0.09 0.00 0.37 -0.05 0.00 -0.28 -0.39 0.00 9 1 0.02 -0.09 0.00 0.37 0.05 0.00 0.28 -0.39 0.00 10 1 -0.44 -0.20 0.00 -0.38 0.13 0.00 0.41 0.15 0.00 16 17 18 A A A Frequencies -- 1424.8926 1474.5151 1499.4044 Red. masses -- 4.2263 3.7284 2.6764 Frc consts -- 5.0557 4.7761 3.5452 IR Inten -- 3.7997 12.2858 8.5829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.12 0.00 0.15 -0.16 0.00 0.23 -0.06 0.00 2 6 0.14 0.32 0.00 -0.10 0.00 0.00 -0.09 0.05 0.00 3 6 0.14 -0.32 0.00 0.10 0.00 0.00 -0.09 -0.05 0.00 4 6 -0.10 0.12 0.00 -0.15 -0.16 0.00 0.23 0.06 0.00 5 7 0.01 0.00 0.00 0.00 0.33 0.00 -0.13 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.86 0.00 -0.15 0.00 0.00 7 1 -0.16 -0.13 0.00 -0.07 -0.07 0.00 -0.54 0.28 0.00 8 1 -0.40 -0.39 0.00 -0.07 0.06 0.00 -0.20 -0.06 0.00 9 1 -0.40 0.39 0.00 0.07 0.06 0.00 -0.20 0.06 0.00 10 1 -0.16 0.13 0.00 0.07 -0.07 0.00 -0.54 -0.28 0.00 19 20 21 A A A Frequencies -- 1551.2512 3257.1164 3267.2232 Red. masses -- 2.8940 1.0892 1.0937 Frc consts -- 4.1031 6.8084 6.8785 IR Inten -- 1.4275 1.6187 0.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 6 0.19 0.08 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 3 6 -0.19 0.08 0.00 0.05 0.03 0.00 -0.04 -0.03 0.00 4 6 0.18 -0.06 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 7 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.56 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.21 -0.27 0.00 0.11 0.26 0.00 0.17 0.40 0.00 8 1 -0.10 -0.36 0.00 0.52 -0.39 0.00 0.44 -0.34 0.00 9 1 0.10 -0.36 0.00 -0.52 -0.39 0.00 0.44 0.34 0.00 10 1 -0.21 -0.27 0.00 -0.11 0.26 0.00 0.17 -0.40 0.00 22 23 24 A A A Frequencies -- 3280.4949 3286.4976 3670.9296 Red. masses -- 1.0999 1.1076 1.0818 Frc consts -- 6.9741 7.0485 8.5887 IR Inten -- 0.6895 0.0147 84.6509 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 0.03 -0.02 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 0.03 0.02 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 0.23 0.51 0.00 0.00 0.01 0.00 8 1 0.22 -0.16 0.00 -0.34 0.26 0.00 0.00 0.00 0.00 9 1 -0.22 -0.16 0.00 -0.34 -0.26 0.00 0.00 0.00 0.00 10 1 0.26 -0.59 0.00 0.23 -0.51 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 -- 197.08551 200.77036 397.85588 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) 0.43947 0.43141 0.21770 Rotational constants (GHZ): 9.15715 8.98908 4.53617 Zero-point vibrational energy 215156.6 (Joules/Mol) 51.42366 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 655.09 885.39 919.90 921.18 1022.25 (Kelvin) 1120.98 1158.08 1259.98 1288.02 1494.12 1526.36 1584.53 1676.02 1677.78 1887.12 2050.10 2121.50 2157.31 2231.90 4686.26 4700.80 4719.89 4728.53 5281.64 Zero-point correction= 0.081949 (Hartree/Particle) Thermal correction to Energy= 0.086011 Thermal correction to Enthalpy= 0.086955 Thermal correction to Gibbs Free Energy= 0.055513 Sum of electronic and zero-point Energies= -209.558876 Sum of electronic and thermal Energies= -209.554813 Sum of electronic and thermal Enthalpies= -209.553869 Sum of electronic and thermal Free Energies= -209.585312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.973 15.233 66.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.526 Rotational 0.889 2.981 24.269 Vibrational 52.195 9.272 3.381 Vibration 1 0.814 1.349 0.780 Vibration 2 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.292348D-25 -25.534099 -58.794437 Total V=0 0.144431D+13 12.159660 27.998653 Vib (Bot) 0.301673D-37 -37.520463 -86.394060 Vib (Bot) 1 0.375010D+00 -0.425958 -0.980803 Vib (Bot) 2 0.238802D+00 -0.621963 -1.432122 Vib (V=0) 0.149038D+01 0.173296 0.399029 Vib (V=0) 1 0.112501D+01 0.051155 0.117788 Vib (V=0) 2 0.105410D+01 0.022882 0.052687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215763D+08 7.333978 16.887107 Rotational 0.449145D+05 4.652386 10.712516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003189 -0.000003089 0.000001166 2 6 0.000000560 0.000000047 -0.000000685 3 6 0.000000559 -0.000000046 0.000000112 4 6 -0.000003187 0.000003090 0.000000677 5 7 0.000004574 -0.000000001 -0.000001170 6 1 0.000000649 0.000000000 -0.000000177 7 1 0.000000427 -0.000000693 0.000000175 8 1 -0.000000411 0.000000016 -0.000000159 9 1 -0.000000410 -0.000000015 -0.000000011 10 1 0.000000428 0.000000692 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004574 RMS 0.000001492 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 --- 0.01395 0.02133 0.02659 0.04419 0.04735 Eigenvalues --- 0.04776 0.04989 0.05832 0.06099 0.16328 Eigenvalues --- 0.18323 0.18495 0.18999 0.19517 0.21808 Eigenvalues --- 0.40753 0.42911 0.75853 0.82159 1.10517 Eigenvalues --- 1.11164 1.24587 1.26730 1.31478 Angle between quadratic step and forces= 50.31 degrees. Linear search not attempted -- first point. TrRot= 0.000000 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 -0.63263 0.00000 0.00000 0.00000 0.00000 -0.63263 Y1 -2.12583 0.00000 0.00000 -0.00001 -0.00001 -2.12584 Z1 0.00009 0.00000 0.00000 0.00001 0.00001 0.00009 X2 1.86308 0.00000 0.00000 0.00000 0.00000 1.86308 Y2 -1.34103 0.00000 0.00000 0.00000 0.00000 -1.34103 Z2 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 X3 1.86308 0.00000 0.00000 0.00000 0.00000 1.86308 Y3 1.34103 0.00000 0.00000 0.00000 0.00000 1.34103 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.63263 0.00000 0.00000 0.00000 0.00000 -0.63263 Y4 2.12583 0.00000 0.00000 0.00001 0.00001 2.12584 Z4 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 X5 -2.11644 0.00000 0.00000 0.00001 0.00001 -2.11644 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 X6 -4.02247 0.00000 0.00000 0.00001 0.00001 -4.02246 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00016 X7 -1.45477 0.00000 0.00000 0.00000 0.00000 -1.45477 Y7 -3.99231 0.00000 0.00000 -0.00001 -0.00001 -3.99232 Z7 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 X8 3.49081 0.00000 0.00000 0.00000 0.00000 3.49081 Y8 -2.57247 0.00000 0.00000 0.00000 0.00000 -2.57247 Z8 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00029 X9 3.49081 0.00000 0.00000 0.00000 0.00000 3.49081 Y9 2.57247 0.00000 0.00000 0.00000 0.00000 2.57247 Z9 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -1.45477 0.00000 0.00000 0.00000 0.00000 -1.45477 Y10 3.99231 0.00000 0.00000 0.00001 0.00001 3.99232 Z10 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-7.932106D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 3305 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 21:53:58 2014.