Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86297/Gau-22736.inp" -scrdir="/home/scan-user-1/run/86297/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22737. 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.6340875.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; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09106 0.35158 0.00001 C -0.71533 -0.96518 0.0001 C 0.71533 -0.96519 0.00002 C 1.09106 0.35158 -0.00004 O 0. 1.16185 -0.00009 H -2.04605 0.85298 0.00001 H -1.37685 -1.81872 0.00018 H 1.37685 -1.81872 0.00004 H 2.04605 0.85298 -0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091062 0.351577 0.000012 2 6 0 -0.715332 -0.965184 0.000095 3 6 0 0.715332 -0.965185 0.000024 4 6 0 1.091062 0.351577 -0.000041 5 8 0 0.000000 1.161846 -0.000085 6 1 0 -2.046051 0.852981 0.000010 7 1 0 -1.376845 -1.818717 0.000180 8 1 0 1.376845 -1.818717 0.000044 9 1 0 2.046051 0.852981 -0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369318 0.000000 3 C 2.235379 1.430664 0.000000 4 C 2.182124 2.235379 1.369319 0.000000 5 O 1.359026 2.244094 2.244095 1.359026 0.000000 6 H 1.078615 2.253117 3.306201 3.176930 2.069232 7 H 2.189029 1.079869 2.259584 3.286448 3.283208 8 H 3.286448 2.259585 1.079869 2.189029 3.283208 9 H 3.176930 3.306200 2.253118 1.078615 2.069232 6 7 8 9 6 H 0.000000 7 H 2.754234 0.000000 8 H 4.342141 2.753690 0.000000 9 H 4.092102 4.342141 2.754234 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091063 0.351572 0.000012 2 6 0 -0.715328 -0.965187 0.000095 3 6 0 0.715336 -0.965182 0.000024 4 6 0 1.091061 0.351581 -0.000041 5 8 0 -0.000005 1.161846 -0.000085 6 1 0 -2.046054 0.852973 0.000010 7 1 0 -1.376838 -1.818723 0.000180 8 1 0 1.376852 -1.818712 0.000044 9 1 0 2.046048 0.852989 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5156987 9.1893894 4.6748489 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7022310137 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 114 RedAO= T EigKep= 5.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=22428038. 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) = -228.677974801 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15920908D+02 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 3683664 words. Estimated scratch disk usage= 43409012 words. Actual scratch disk usage= 39551092 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 = 0.3345589506D-01 E2= -0.9863446360D-01 alpha-beta T2 = 0.1831242742D+00 E2= -0.5528034497D+00 beta-beta T2 = 0.3345589506D-01 E2= -0.9863446360D-01 ANorm= 0.1118050117D+01 E2 = -0.7500723769D+00 EUMP2 = -0.22942804717826D+03 G2DrvN: will do 10 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=111111111 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=22386948. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 5.76D-15 3.33D-09 XBig12= 1.68D+01 2.50D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.76D-15 3.33D-09 XBig12= 1.32D+00 2.79D-01. 27 vectors produced by pass 2 Test12= 5.76D-15 3.33D-09 XBig12= 2.30D-02 3.87D-02. 27 vectors produced by pass 3 Test12= 5.76D-15 3.33D-09 XBig12= 2.25D-04 3.63D-03. 27 vectors produced by pass 4 Test12= 5.76D-15 3.33D-09 XBig12= 3.13D-06 4.11D-04. 27 vectors produced by pass 5 Test12= 5.76D-15 3.33D-09 XBig12= 2.41D-08 3.42D-05. 27 vectors produced by pass 6 Test12= 5.76D-15 3.33D-09 XBig12= 1.24D-10 2.70D-06. 9 vectors produced by pass 7 Test12= 5.76D-15 3.33D-09 XBig12= 4.91D-13 1.07D-07. 2 vectors produced by pass 8 Test12= 5.76D-15 3.33D-09 XBig12= 1.93D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 200 with 30 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 = 5971968 In DefCFB: NBatch= 1 ICI= 18 ICA= 96 LFMax= 48 Large arrays: LIAPS= 93768192 LIARS= 27349056 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 1703504252 LASXX= 11839509 LTotXX= 11839509 LenRXX= 11839509 LTotAB= 12152457 MaxLAS= 14651280 LenRXY= 14651280 NonZer= 23679018 LenScr= 36288512 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 62779301 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 = 0.3345589506D-01 E2= -0.9863446360D-01 alpha-beta T2 = 0.1831242742D+00 E2= -0.5528034497D+00 beta-beta T2 = 0.3345589506D-01 E2= -0.9863446360D-01 ANorm= 0.1581161639D+01 E2 = -0.7500723769D+00 EUMP2 = -0.22942804717826D+03 IDoAtm=111111111 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=5.50D-03 Max=9.62D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=2.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-06 Max=8.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-07 Max=3.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.62D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.79D-09 Max=8.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-09 Max=2.02D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.44D-11 Max=2.24D-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 10 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= 51850680. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62033 -11.28790 -11.28786 -11.23164 -11.23065 Alpha occ. eigenvalues -- -1.45947 -1.08141 -1.00188 -0.80566 -0.77912 Alpha occ. eigenvalues -- -0.73777 -0.63088 -0.60902 -0.57317 -0.56652 Alpha occ. eigenvalues -- -0.53743 -0.39529 -0.31591 Alpha virt. eigenvalues -- 0.15507 0.16681 0.18783 0.19751 0.20947 Alpha virt. eigenvalues -- 0.22679 0.31956 0.35820 0.40471 0.46782 Alpha virt. eigenvalues -- 0.48107 0.54289 0.57421 0.57694 0.58503 Alpha virt. eigenvalues -- 0.61758 0.66637 0.68203 0.68375 0.74021 Alpha virt. eigenvalues -- 0.75463 0.77934 0.82572 0.83695 0.84727 Alpha virt. eigenvalues -- 0.93914 0.94423 0.99701 1.02752 1.04697 Alpha virt. eigenvalues -- 1.10004 1.11403 1.19824 1.23538 1.32345 Alpha virt. eigenvalues -- 1.35834 1.37868 1.40902 1.46935 1.60149 Alpha virt. eigenvalues -- 1.70156 1.72334 1.74493 1.80644 1.83892 Alpha virt. eigenvalues -- 1.85132 1.89037 1.92560 1.93696 1.96445 Alpha virt. eigenvalues -- 2.03374 2.10387 2.14115 2.15271 2.18663 Alpha virt. eigenvalues -- 2.28187 2.30815 2.33101 2.47791 2.52959 Alpha virt. eigenvalues -- 2.59527 2.60724 2.72675 2.85481 2.85868 Alpha virt. eigenvalues -- 2.95581 2.95737 2.96608 2.99060 3.01830 Alpha virt. eigenvalues -- 3.01980 3.04265 3.11369 3.34202 3.39293 Alpha virt. eigenvalues -- 3.44526 3.53426 3.56720 3.57636 3.71954 Alpha virt. eigenvalues -- 3.82605 3.82993 3.91813 4.33448 4.37239 Alpha virt. eigenvalues -- 4.42736 4.47643 4.75991 5.38122 5.86888 Alpha virt. eigenvalues -- 6.34715 24.77173 24.98332 25.28061 25.36524 Alpha virt. eigenvalues -- 51.55093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790264 0.614161 -0.116329 -0.163877 0.332518 0.431281 2 C 0.614161 4.967073 0.443211 -0.116329 -0.073952 -0.038298 3 C -0.116329 0.443211 4.967073 0.614160 -0.073952 0.004559 4 C -0.163877 -0.116329 0.614160 4.790264 0.332518 0.002503 5 O 0.332518 -0.073952 -0.073952 0.332518 7.857941 -0.020214 6 H 0.431281 -0.038298 0.004559 0.002503 -0.020214 0.499497 7 H -0.027848 0.425567 -0.031669 0.006016 0.002742 -0.000535 8 H 0.006016 -0.031669 0.425567 -0.027848 0.002742 -0.000110 9 H 0.002503 0.004559 -0.038298 0.431281 -0.020214 -0.000294 7 8 9 1 C -0.027848 0.006016 0.002503 2 C 0.425567 -0.031669 0.004559 3 C -0.031669 0.425567 -0.038298 4 C 0.006016 -0.027848 0.431281 5 O 0.002742 0.002742 -0.020214 6 H -0.000535 -0.000110 -0.000294 7 H 0.515747 -0.001375 -0.000110 8 H -0.001375 0.515747 -0.000535 9 H -0.000110 -0.000535 0.499497 Mulliken charges: 1 1 C 0.131313 2 C -0.194323 3 C -0.194323 4 C 0.131312 5 O -0.340128 6 H 0.121610 7 H 0.111464 8 H 0.111464 9 H 0.121610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252923 2 C -0.082859 3 C -0.082859 4 C 0.252923 5 O -0.340128 APT charges: 1 1 C 0.148269 2 C -0.090013 3 C -0.090014 4 C 0.148269 5 O -0.448084 6 H 0.085786 7 H 0.080000 8 H 0.080000 9 H 0.085786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.234056 2 C -0.010013 3 C -0.010014 4 C 0.234056 5 O -0.448084 Electronic spatial extent (au): = 291.6440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.7751 Z= 0.0001 Tot= 0.7751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6939 YY= -28.1645 ZZ= -32.4246 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4005 YY= -0.0702 ZZ= -4.3303 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.4987 ZZZ= -0.0007 XYY= 0.0001 XXY= 4.8361 XXZ= -0.0002 XZZ= 0.0000 YZZ= 3.5397 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.2801 YYYY= -164.3242 ZZZZ= -35.1401 XXXY= -0.0001 XXXZ= 0.0012 YYYX= 0.0001 YYYZ= 0.0036 ZZZX= 0.0029 ZZZY= 0.0047 XXYY= -46.3709 XXZZ= -41.2396 YYZZ= -36.4961 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.607022310137D+02 E-N=-8.568410949380D+02 KE= 2.283845207118D+02 Exact polarizability: 49.559 0.000 46.108 -0.001 -0.001 21.814 Approx polarizability: 43.248 0.000 47.887 -0.001 -0.001 24.037 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 --- -0.8367 -0.7193 -0.6016 -0.0004 0.0008 0.0011 Low frequencies --- 570.2156 622.8546 700.9792 Diagonal vibrational polarizability: 0.5470452 1.9284022 6.6485375 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 -- 570.2156 622.8546 700.9792 Red. masses -- 5.8272 4.0127 1.2703 Frc consts -- 1.1163 0.9172 0.3678 IR Inten -- 0.0000 20.8599 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 -0.11 2 6 0.00 0.00 0.40 0.00 0.00 -0.11 0.00 0.00 -0.03 3 6 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 0.03 4 6 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.11 5 8 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 6 1 0.00 0.00 -0.35 0.00 0.00 0.61 0.00 0.00 0.68 7 1 0.00 0.00 0.40 0.00 0.00 0.08 0.00 0.00 0.17 8 1 0.00 0.00 -0.40 0.00 0.00 0.08 0.00 0.00 -0.17 9 1 0.00 0.00 0.35 0.00 0.00 0.61 0.00 0.00 -0.68 4 5 6 A A A Frequencies -- 748.3349 803.2239 809.4135 Red. masses -- 1.2322 1.1121 1.2365 Frc consts -- 0.4066 0.4227 0.4773 IR Inten -- 108.2252 0.0000 0.0179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.08 3 6 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 5 8 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.00 0.00 -0.48 0.00 0.00 0.19 0.00 0.00 -0.49 7 1 0.00 0.00 -0.51 0.00 0.00 -0.68 0.00 0.00 0.50 8 1 0.00 0.00 -0.51 0.00 0.00 0.68 0.00 0.00 0.50 9 1 0.00 0.00 -0.48 0.00 0.00 -0.19 0.00 0.00 -0.49 7 8 9 A A A Frequencies -- 880.7895 883.9110 1028.4695 Red. masses -- 4.5185 5.9488 1.4176 Frc consts -- 2.0653 2.7384 0.8835 IR Inten -- 11.6151 0.1662 38.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 0.00 -0.16 0.18 0.00 -0.06 -0.03 0.00 2 6 0.02 -0.15 0.00 0.26 0.30 0.00 0.08 0.00 0.00 3 6 -0.02 -0.15 0.00 0.26 -0.30 0.00 -0.08 0.00 0.00 4 6 -0.22 -0.06 0.00 -0.16 -0.18 0.00 0.06 -0.03 0.00 5 8 0.00 0.35 0.00 -0.13 0.00 0.00 0.00 0.11 0.00 6 1 0.03 -0.43 0.00 -0.30 -0.07 0.00 -0.14 -0.18 0.00 7 1 -0.39 0.16 0.00 0.12 0.41 0.00 0.55 -0.36 0.00 8 1 0.39 0.16 0.00 0.12 -0.41 0.00 -0.55 -0.36 0.00 9 1 -0.03 -0.43 0.00 -0.30 0.07 0.00 0.14 -0.18 0.00 10 11 12 A A A Frequencies -- 1066.0958 1119.1035 1165.9138 Red. masses -- 1.4472 2.3687 2.1189 Frc consts -- 0.9691 1.7479 1.6971 IR Inten -- 2.3691 11.9785 0.1795 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.00 0.21 0.06 0.00 -0.07 0.05 0.00 2 6 -0.01 0.03 0.00 0.10 -0.02 0.00 -0.12 -0.14 0.00 3 6 -0.01 -0.03 0.00 -0.10 -0.02 0.00 0.12 -0.14 0.00 4 6 0.11 0.05 0.00 -0.21 0.06 0.00 0.07 0.05 0.00 5 8 -0.08 0.00 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 6 1 -0.06 -0.38 0.00 0.39 0.37 0.00 0.19 0.58 0.00 7 1 -0.44 0.37 0.00 0.34 -0.18 0.00 0.03 -0.29 0.00 8 1 -0.44 -0.37 0.00 -0.34 -0.18 0.00 -0.03 -0.29 0.00 9 1 -0.06 0.38 0.00 -0.39 0.37 0.00 -0.19 0.58 0.00 13 14 15 A A A Frequencies -- 1255.8681 1284.5495 1422.2908 Red. masses -- 3.0706 1.3314 3.4317 Frc consts -- 2.8534 1.2944 4.0901 IR Inten -- 26.3902 1.7837 5.6505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.10 0.00 -0.06 -0.07 0.00 -0.13 0.02 0.00 2 6 0.00 0.00 0.00 0.07 -0.04 0.00 0.28 -0.10 0.00 3 6 0.00 0.00 0.00 0.07 0.04 0.00 -0.28 -0.10 0.00 4 6 -0.16 0.10 0.00 -0.06 0.07 0.00 0.13 0.02 0.00 5 8 0.30 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 6 1 -0.36 -0.49 0.00 0.23 0.48 0.00 0.03 0.36 0.00 7 1 -0.18 0.14 0.00 -0.35 0.28 0.00 -0.33 0.39 0.00 8 1 -0.18 -0.14 0.00 -0.35 -0.28 0.00 0.33 0.39 0.00 9 1 -0.36 0.49 0.00 0.23 -0.48 0.00 -0.03 0.36 0.00 16 17 18 A A A Frequencies -- 1511.5087 1578.1893 3286.1008 Red. masses -- 3.2672 4.5778 1.0885 Frc consts -- 4.3979 6.7178 6.9254 IR Inten -- 17.8580 0.0001 1.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.27 0.00 -0.03 0.27 0.00 0.02 -0.01 0.00 2 6 0.01 -0.15 0.00 0.10 -0.29 0.00 -0.03 -0.05 0.00 3 6 -0.01 -0.15 0.00 0.10 0.29 0.00 -0.03 0.05 0.00 4 6 -0.01 0.27 0.00 -0.03 -0.27 0.00 0.02 0.01 0.00 5 8 0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.40 -0.46 0.00 -0.32 -0.18 0.00 -0.23 0.12 0.00 7 1 -0.04 -0.16 0.00 -0.45 0.08 0.00 0.40 0.52 0.00 8 1 0.04 -0.16 0.00 -0.45 -0.08 0.00 0.40 -0.52 0.00 9 1 0.40 -0.46 0.00 -0.32 0.18 0.00 -0.23 -0.12 0.00 19 20 21 A A A Frequencies -- 3296.9466 3316.5647 3323.5480 Red. masses -- 1.0944 1.1016 1.1105 Frc consts -- 7.0090 7.1393 7.2275 IR Inten -- 0.0511 0.8905 0.0140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 2 6 0.04 0.04 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 3 6 -0.04 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 4 6 0.03 0.01 0.00 0.05 0.03 0.00 0.05 0.03 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.31 -0.16 0.00 -0.58 0.31 0.00 0.54 -0.29 0.00 7 1 -0.37 -0.48 0.00 -0.15 -0.21 0.00 0.21 0.28 0.00 8 1 0.37 -0.48 0.00 -0.15 0.21 0.00 -0.21 0.28 0.00 9 1 -0.31 -0.16 0.00 -0.58 -0.31 0.00 -0.54 -0.29 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 8 and mass 15.99491 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 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 189.65935 196.39403 386.05338 X -0.00001 1.00000 0.00003 Y 1.00000 0.00001 0.00006 Z -0.00006 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45668 0.44102 0.22436 Rotational constants (GHZ): 9.51570 9.18939 4.67485 Zero-point vibrational energy 183476.5 (Joules/Mol) 43.85193 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 820.41 896.15 1008.55 1076.69 1155.66 (Kelvin) 1164.56 1267.26 1271.75 1479.74 1533.87 1610.14 1677.49 1806.91 1848.18 2046.36 2174.72 2270.66 4727.96 4743.56 4771.79 4781.84 Zero-point correction= 0.069882 (Hartree/Particle) Thermal correction to Energy= 0.073660 Thermal correction to Enthalpy= 0.074604 Thermal correction to Gibbs Free Energy= 0.043585 Sum of electronic and zero-point Energies= -229.358165 Sum of electronic and thermal Energies= -229.354387 Sum of electronic and thermal Enthalpies= -229.353443 Sum of electronic and thermal Free Energies= -229.384462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.222 13.642 65.285 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.179 Vibrational 44.445 7.680 2.537 Vibration 1 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.896226D-20 -20.047583 -46.161265 Total V=0 0.124758D+13 12.096067 27.852223 Vib (Bot) 0.946730D-32 -32.023774 -73.737464 Vib (Bot) 1 0.269850D+00 -0.568878 -1.309889 Vib (V=0) 0.131788D+01 0.119876 0.276024 Vib (V=0) 1 0.106817D+01 0.028641 0.065948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220531D+08 7.343470 16.908964 Rotational 0.429261D+05 4.632721 10.667235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002673 -0.000002069 -0.000000545 2 6 0.000002585 -0.000000484 -0.000002407 3 6 -0.000002786 0.000001267 0.000004010 4 6 0.000002544 -0.000002809 -0.000005337 5 8 0.000000079 0.000002345 0.000004405 6 1 0.000000314 0.000000805 0.000000051 7 1 -0.000000613 0.000000309 -0.000000528 8 1 0.000000858 -0.000000184 0.000001050 9 1 -0.000000308 0.000000820 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005337 RMS 0.000002128 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 --- 0.02169 0.02770 0.04333 0.05383 0.05634 Eigenvalues --- 0.05671 0.06263 0.14957 0.16137 0.17039 Eigenvalues --- 0.20699 0.21487 0.28460 0.39642 0.63465 Eigenvalues --- 0.80846 0.83394 0.99231 1.10743 1.34436 Eigenvalues --- 1.35731 Angle between quadratic step and forces= 55.40 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.06181 0.00000 0.00000 0.00000 0.00000 -2.06181 Y1 0.66438 0.00000 0.00000 0.00000 -0.00001 0.66438 Z1 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 X2 -1.35178 0.00000 0.00000 0.00000 0.00000 -1.35178 Y2 -1.82393 0.00000 0.00000 0.00000 0.00000 -1.82394 Z2 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 X3 1.35178 0.00000 0.00000 0.00000 0.00000 1.35178 Y3 -1.82394 0.00000 0.00000 0.00000 0.00000 -1.82394 Z3 0.00005 0.00000 0.00000 0.00003 0.00003 0.00007 X4 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 Y4 0.66438 0.00000 0.00000 0.00000 -0.00001 0.66438 Z4 -0.00008 -0.00001 0.00000 -0.00003 -0.00003 -0.00010 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.19557 0.00000 0.00000 0.00000 0.00000 2.19557 Z5 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 X6 -3.86648 0.00000 0.00000 0.00000 0.00000 -3.86647 Y6 1.61190 0.00000 0.00000 0.00001 0.00001 1.61191 Z6 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 X7 -2.60186 0.00000 0.00000 -0.00001 -0.00001 -2.60187 Y7 -3.43688 0.00000 0.00000 0.00000 0.00000 -3.43687 Z7 0.00034 0.00000 0.00000 -0.00004 -0.00004 0.00030 X8 2.60186 0.00000 0.00000 0.00001 0.00001 2.60187 Y8 -3.43688 0.00000 0.00000 0.00000 0.00000 -3.43688 Z8 0.00008 0.00000 0.00000 0.00005 0.00005 0.00013 X9 3.86648 0.00000 0.00000 0.00000 0.00000 3.86647 Y9 1.61190 0.00000 0.00000 0.00001 0.00001 1.61191 Z9 -0.00018 0.00000 0.00000 -0.00005 -0.00004 -0.00022 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.001296D-10 Optimization completed. -- Stationary point found. 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