Entering Link 1 = C:\G09W\l1.exe PID= 3336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\Cyclohexadiene_MA\MaleicAnhydride_Op t_631Gd.chk ---------------------------- # opt=calcall b3lyp/6-31g(d) ---------------------------- 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------- Maleic_Anhydride_Opt -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65792 1.25533 0. C -0.65792 1.25533 0. H 1.32938 2.08181 0. H -1.32938 2.08181 0.00001 O 0. -0.95781 0.00001 C -1.14053 -0.16278 0. C 1.14053 -0.16278 0. O -2.24274 -0.60073 -0.00001 O 2.24274 -0.60073 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0649 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.498 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0649 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.498 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3903 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3903 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.186 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.186 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.0913 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.7944 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 122.1143 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 129.0915 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 108.7943 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 122.1142 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.2416 calculate D2E/DX2 analytically ! ! A8 A(2,6,5) 106.0849 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 130.4641 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 123.451 calculate D2E/DX2 analytically ! ! A11 A(1,7,5) 106.0849 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 130.4641 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 123.451 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,5) 179.9997 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) -0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) -179.9992 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) 0.0011 calculate D2E/DX2 analytically ! ! D13 D(7,5,6,2) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,8) 179.999 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,1) 0.0007 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.9993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657924 1.255325 -0.000001 2 6 0 -0.657923 1.255326 0.000002 3 1 0 1.329379 2.081805 -0.000004 4 1 0 -1.329379 2.081805 0.000008 5 8 0 0.000000 -0.957808 0.000012 6 6 0 -1.140529 -0.162779 0.000002 7 6 0 1.140529 -0.162779 0.000001 8 8 0 -2.242744 -0.600731 -0.000009 9 8 0 2.242744 -0.600731 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315847 0.000000 3 H 1.064857 2.152310 0.000000 4 H 2.152311 1.064857 2.658758 0.000000 5 O 2.308857 2.308858 3.317604 3.317604 0.000000 6 C 2.290295 1.497975 3.337455 2.252515 1.390280 7 C 1.497974 2.290295 2.252515 3.337455 1.390280 8 O 3.443664 2.440616 4.467221 2.833767 2.270992 9 O 2.440614 3.443663 2.833767 4.467221 2.270992 6 7 8 9 6 C 0.000000 7 C 2.281058 0.000000 8 O 1.186035 3.411501 0.000000 9 O 3.411501 1.186035 4.485488 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.657924 -1.255325 -0.000001 2 6 0 0.657923 -1.255326 0.000002 3 1 0 -1.329379 -2.081805 -0.000004 4 1 0 1.329379 -2.081805 0.000008 5 8 0 0.000000 0.957808 0.000012 6 6 0 1.140529 0.162779 0.000002 7 6 0 -1.140529 0.162779 0.000001 8 8 0 2.242744 0.600731 -0.000009 9 8 0 -2.242744 0.600731 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9006279 2.4523927 1.8093673 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3794940834 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19032635. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.287888028 A.U. after 13 cycles Convg = 0.6026D-08 -V/T = 2.0083 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=18795862. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.10D+02 8.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 1.99D+01 8.27D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 5.38D-01 1.52D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 3.79D-03 1.62D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.10D-05 7.17D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.21D-08 2.71D-05. 7 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 6.70D-12 4.76D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 3.47D-15 9.47D-09. Inverted reduced A of dimension 169 with in-core refinement. Isotropic polarizability for W= 0.000000 43.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22453 -19.18136 -19.18136 -10.35360 -10.35358 Alpha occ. eigenvalues -- -10.25154 -10.25053 -1.15425 -1.09706 -1.05733 Alpha occ. eigenvalues -- -0.85822 -0.71009 -0.64363 -0.60721 -0.52522 Alpha occ. eigenvalues -- -0.50968 -0.48939 -0.47478 -0.45366 -0.43066 Alpha occ. eigenvalues -- -0.41658 -0.34695 -0.33413 -0.32848 -0.29974 Alpha virt. eigenvalues -- -0.11230 0.02796 0.05532 0.09652 0.13012 Alpha virt. eigenvalues -- 0.14174 0.19173 0.21077 0.27936 0.29753 Alpha virt. eigenvalues -- 0.39294 0.40006 0.46656 0.48155 0.48822 Alpha virt. eigenvalues -- 0.55387 0.56004 0.58948 0.60472 0.63650 Alpha virt. eigenvalues -- 0.64063 0.65717 0.74328 0.75215 0.81053 Alpha virt. eigenvalues -- 0.81384 0.85684 0.89850 0.92537 0.95238 Alpha virt. eigenvalues -- 0.96032 0.99585 1.01928 1.02785 1.07301 Alpha virt. eigenvalues -- 1.13042 1.13476 1.29194 1.31526 1.35177 Alpha virt. eigenvalues -- 1.36831 1.41252 1.47347 1.49734 1.50600 Alpha virt. eigenvalues -- 1.59010 1.69391 1.72628 1.74082 1.76234 Alpha virt. eigenvalues -- 1.76883 1.77642 1.78033 1.80547 1.92813 Alpha virt. eigenvalues -- 1.94417 1.97086 2.04650 2.06964 2.11789 Alpha virt. eigenvalues -- 2.21615 2.26644 2.28868 2.30889 2.50463 Alpha virt. eigenvalues -- 2.51007 2.60465 2.62156 2.62648 2.67910 Alpha virt. eigenvalues -- 2.74929 2.82669 2.93046 2.96230 3.02745 Alpha virt. eigenvalues -- 3.13185 3.20932 3.94493 3.97359 4.09368 Alpha virt. eigenvalues -- 4.31758 4.34236 4.44530 4.78863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215423 0.475900 0.359744 -0.032036 -0.101850 -0.028618 2 C 0.475900 5.215423 -0.032037 0.359744 -0.101850 0.339036 3 H 0.359744 -0.032037 0.507937 -0.002280 0.002616 0.004457 4 H -0.032036 0.359744 -0.002280 0.507937 0.002616 -0.027925 5 O -0.101850 -0.101850 0.002616 0.002616 8.324670 0.231685 6 C -0.028618 0.339036 0.004457 -0.027925 0.231685 4.287963 7 C 0.339036 -0.028618 -0.027925 0.004457 0.231685 -0.038399 8 O 0.004088 -0.069797 -0.000041 0.000041 -0.062712 0.619908 9 O -0.069797 0.004088 0.000041 -0.000041 -0.062712 0.000053 7 8 9 1 C 0.339036 0.004088 -0.069797 2 C -0.028618 -0.069797 0.004088 3 H -0.027925 -0.000041 0.000041 4 H 0.004457 0.000041 -0.000041 5 O 0.231685 -0.062712 -0.062712 6 C -0.038399 0.619908 0.000053 7 C 4.287962 0.000053 0.619908 8 O 0.000053 7.913848 -0.000025 9 O 0.619908 -0.000025 7.913848 Mulliken atomic charges: 1 1 C -0.161891 2 C -0.161890 3 H 0.187488 4 H 0.187488 5 O -0.464147 6 C 0.611840 7 C 0.611840 8 O -0.405364 9 O -0.405364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025597 2 C 0.025598 5 O -0.464147 6 C 0.611840 7 C 0.611840 8 O -0.405364 9 O -0.405364 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.092049 2 C -0.092048 3 H 0.082842 4 H 0.082842 5 O -0.812238 6 C 1.069452 7 C 1.069452 8 O -0.654126 9 O -0.654126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009207 2 C -0.009206 3 H 0.000000 4 H 0.000000 5 O -0.812238 6 C 1.069452 7 C 1.069452 8 O -0.654126 9 O -0.654126 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 609.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.9658 Z= 0.0000 Tot= 3.9658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7223 YY= -35.7153 ZZ= -36.5745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0516 YY= 3.9554 ZZ= 3.0962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.1995 ZZZ= 0.0000 XYY= 0.0000 XXY= -10.6497 XXZ= 0.0002 XZZ= 0.0000 YZZ= 4.2092 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -544.7059 YYYY= -198.0460 ZZZZ= -30.8633 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.7230 XXZZ= -80.3625 YYZZ= -43.0900 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.753794940834D+02 E-N=-1.438437333767D+03 KE= 3.761750258561D+02 Exact polarizability: 69.594 0.000 40.488 0.000 0.000 19.819 Approx polarizability: 135.700 0.000 58.331 0.000 0.000 29.828 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017080687 -0.009143416 -0.000000020 2 6 -0.017081007 -0.009144477 0.000000394 3 1 0.008884806 0.009978737 -0.000000020 4 1 -0.008884700 0.009978943 -0.000000311 5 8 -0.000000029 -0.013705106 -0.000000423 6 6 0.022776249 0.013741015 0.000000072 7 6 -0.022776084 0.013740609 0.000000078 8 8 -0.017544893 -0.007723109 0.000000161 9 8 0.017544971 -0.007723197 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.022776249 RMS 0.011296783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020958576 RMS 0.006796690 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01252 0.01342 0.01763 0.01974 0.05605 Eigenvalues --- 0.06104 0.09336 0.10404 0.13283 0.20482 Eigenvalues --- 0.21803 0.23134 0.25102 0.30330 0.31773 Eigenvalues --- 0.34619 0.41503 0.41565 0.65359 1.00513 Eigenvalues --- 1.01745 RFO step: Lambda=-3.19905309D-03 EMin= 1.25236347D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01504808 RMS(Int)= 0.00010510 Iteration 2 RMS(Cart)= 0.00013665 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48659 0.02096 0.00000 0.03503 0.03498 2.52157 R2 2.01229 0.01335 0.00000 0.03108 0.03108 2.04337 R3 2.83076 -0.00082 0.00000 -0.01254 -0.01256 2.81820 R4 2.01229 0.01335 0.00000 0.03108 0.03108 2.04337 R5 2.83076 -0.00082 0.00000 -0.01255 -0.01256 2.81820 R6 2.62725 0.00373 0.00000 0.00632 0.00636 2.63361 R7 2.62725 0.00373 0.00000 0.00632 0.00636 2.63361 R8 2.24128 0.01916 0.00000 0.02117 0.02117 2.26245 R9 2.24128 0.01916 0.00000 0.02117 0.02117 2.26245 A1 2.25307 0.00261 0.00000 0.01217 0.01220 2.26527 A2 1.89882 -0.00400 0.00000 -0.01091 -0.01098 1.88784 A3 2.13130 0.00139 0.00000 -0.00125 -0.00122 2.13008 A4 2.25307 0.00261 0.00000 0.01216 0.01220 2.26527 A5 1.89882 -0.00400 0.00000 -0.01091 -0.01098 1.88784 A6 2.13130 0.00139 0.00000 -0.00125 -0.00122 2.13008 A7 1.92408 -0.00476 0.00000 -0.02790 -0.02779 1.89629 A8 1.85153 0.00638 0.00000 0.02486 0.02488 1.87641 A9 2.27703 -0.00241 0.00000 -0.01222 -0.01222 2.26480 A10 2.15463 -0.00397 0.00000 -0.01265 -0.01266 2.14197 A11 1.85153 0.00638 0.00000 0.02486 0.02488 1.87641 A12 2.27703 -0.00241 0.00000 -0.01221 -0.01222 2.26480 A13 2.15463 -0.00397 0.00000 -0.01265 -0.01266 2.14197 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.020959 0.000450 NO RMS Force 0.006797 0.000300 NO Maximum Displacement 0.056342 0.001800 NO RMS Displacement 0.015074 0.001200 NO Predicted change in Energy=-1.611714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667178 1.256322 0.000000 2 6 0 -0.667178 1.256322 0.000002 3 1 0 1.359194 2.087188 -0.000001 4 1 0 -1.359193 2.087188 0.000003 5 8 0 0.000000 -0.973446 0.000002 6 6 0 -1.132106 -0.160682 0.000001 7 6 0 1.132106 -0.160682 0.000000 8 8 0 -2.245278 -0.601389 -0.000001 9 8 0 2.245278 -0.601389 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334356 0.000000 3 H 1.081306 2.190096 0.000000 4 H 2.190096 1.081306 2.718387 0.000000 5 O 2.327444 2.327444 3.348863 3.348863 0.000000 6 C 2.290268 1.491328 3.355517 2.259311 1.393646 7 C 1.491328 2.290268 2.259311 3.355517 1.393646 8 O 3.454489 2.437517 4.496739 2.830829 2.275895 9 O 2.437517 3.454489 2.830829 4.496739 2.275895 6 7 8 9 6 C 0.000000 7 C 2.264213 0.000000 8 O 1.197236 3.406016 0.000000 9 O 3.406016 1.197236 4.490556 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.667178 -1.258077 0.000000 2 6 0 0.667178 -1.258077 0.000001 3 1 0 -1.359193 -2.088942 -0.000001 4 1 0 1.359194 -2.088942 0.000003 5 8 0 0.000000 0.971691 0.000002 6 6 0 1.132106 0.158927 0.000001 7 6 0 -1.132106 0.158927 0.000000 8 8 0 2.245278 0.599634 -0.000001 9 8 0 -2.245278 0.599634 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8462767 2.4481127 1.8032876 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4232375049 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19032635. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289540661 A.U. after 12 cycles Convg = 0.4211D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=18795862. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.36D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.23D+01 9.40D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.22D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.64D-03 1.75D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.34D-05 8.36D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.52D-08 2.78D-05. 8 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 8.92D-12 5.33D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.31D-15 1.24D-08. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 44.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030258 -0.000426812 0.000000007 2 6 -0.001030262 -0.000426823 0.000000087 3 1 0.000461335 0.000498019 0.000000005 4 1 -0.000461331 0.000498033 -0.000000074 5 8 -0.000000002 -0.000322329 -0.000000087 6 6 0.000901489 0.000416810 -0.000000040 7 6 -0.000901484 0.000416823 -0.000000011 8 8 -0.000812198 -0.000326860 0.000000077 9 8 0.000812196 -0.000326859 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030262 RMS 0.000509853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001326350 RMS 0.000342870 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.65D-03 DEPred=-1.61D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 8.73D-02 DXNew= 5.0454D-01 2.6188D-01 Trust test= 1.03D+00 RLast= 8.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01255 0.01287 0.01740 0.01992 0.05510 Eigenvalues --- 0.05939 0.09203 0.10213 0.13144 0.20991 Eigenvalues --- 0.21833 0.23559 0.24855 0.30063 0.31231 Eigenvalues --- 0.34361 0.37900 0.37974 0.59438 0.93551 Eigenvalues --- 0.94686 RFO step: Lambda=-6.17119894D-07 EMin= 1.25461833D-02 Quintic linear search produced a step of 0.04999. Iteration 1 RMS(Cart)= 0.00083153 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52157 0.00133 0.00175 0.00058 0.00232 2.52389 R2 2.04337 0.00068 0.00155 0.00018 0.00174 2.04511 R3 2.81820 0.00002 -0.00063 0.00027 -0.00035 2.81785 R4 2.04337 0.00068 0.00155 0.00018 0.00174 2.04511 R5 2.81820 0.00002 -0.00063 0.00027 -0.00035 2.81785 R6 2.63361 0.00016 0.00032 -0.00021 0.00011 2.63372 R7 2.63361 0.00016 0.00032 -0.00021 0.00011 2.63372 R8 2.26245 0.00088 0.00106 -0.00005 0.00100 2.26345 R9 2.26245 0.00088 0.00106 -0.00005 0.00100 2.26345 A1 2.26527 0.00013 0.00061 0.00000 0.00061 2.26588 A2 1.88784 -0.00019 -0.00055 0.00001 -0.00054 1.88729 A3 2.13008 0.00006 -0.00006 -0.00001 -0.00007 2.13001 A4 2.26527 0.00013 0.00061 0.00000 0.00061 2.26588 A5 1.88784 -0.00019 -0.00055 0.00001 -0.00054 1.88729 A6 2.13008 0.00006 -0.00006 -0.00001 -0.00007 2.13001 A7 1.89629 0.00004 -0.00139 0.00075 -0.00063 1.89566 A8 1.87641 0.00017 0.00124 -0.00039 0.00086 1.87727 A9 2.26480 -0.00008 -0.00061 0.00011 -0.00051 2.26430 A10 2.14197 -0.00009 -0.00063 0.00028 -0.00035 2.14162 A11 1.87641 0.00017 0.00124 -0.00039 0.00086 1.87727 A12 2.26480 -0.00008 -0.00061 0.00011 -0.00051 2.26430 A13 2.14197 -0.00009 -0.00063 0.00028 -0.00035 2.14162 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.003230 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-4.022398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667793 1.256395 0.000000 2 6 0 -0.667793 1.256395 0.000001 3 1 0 1.360903 2.087546 0.000000 4 1 0 -1.360902 2.087546 0.000002 5 8 0 0.000000 -0.973835 -0.000001 6 6 0 -1.131896 -0.160682 0.000001 7 6 0 1.131896 -0.160682 -0.000001 8 8 0 -2.245545 -0.601625 0.000002 9 8 0 2.245545 -0.601625 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335586 0.000000 3 H 1.082225 2.192354 0.000000 4 H 2.192354 1.082225 2.721805 0.000000 5 O 2.328063 2.328063 3.350240 3.350240 0.000000 6 C 2.290631 1.491141 3.356869 2.259861 1.393702 7 C 1.491141 2.290631 2.259861 3.356869 1.393702 8 O 3.455398 2.437527 4.498678 2.830941 2.276184 9 O 2.437527 3.455398 2.830941 4.498678 2.276184 6 7 8 9 6 C 0.000000 7 C 2.263792 0.000000 8 O 1.197767 3.406103 0.000000 9 O 3.406103 1.197767 4.491090 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.667793 -1.258256 0.000000 2 6 0 0.667793 -1.258256 0.000001 3 1 0 -1.360903 -2.089406 0.000000 4 1 0 1.360903 -2.089406 0.000001 5 8 0 0.000000 0.971975 -0.000001 6 6 0 1.131896 0.158822 0.000001 7 6 0 -1.131896 0.158822 -0.000001 8 8 0 2.245545 0.599764 0.000002 9 8 0 -2.245545 0.599764 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8437162 2.4474482 1.8027494 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3654979340 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19032635. SCF Done: E(RB3LYP) = -379.289544691 A.U. after 8 cycles Convg = 0.7032D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=18795862. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.24D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.27D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.68D-03 1.75D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.54D-08 2.79D-05. 8 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.07D-12 5.37D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.37D-15 1.25D-08. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024937 0.000003795 -0.000000003 2 6 -0.000024934 0.000003802 -0.000000022 3 1 -0.000000633 0.000006366 0.000000001 4 1 0.000000631 0.000006366 0.000000018 5 8 0.000000001 0.000030451 0.000000026 6 6 -0.000001727 -0.000016505 0.000000007 7 6 0.000001726 -0.000016502 -0.000000001 8 8 -0.000022234 -0.000008886 -0.000000018 9 8 0.000022234 -0.000008886 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030451 RMS 0.000012139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035157 RMS 0.000010825 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.03D-06 DEPred=-4.02D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 4.20D-03 DXNew= 5.0454D-01 1.2614D-02 Trust test= 1.00D+00 RLast= 4.20D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01255 0.01285 0.01738 0.01993 0.05506 Eigenvalues --- 0.05931 0.09194 0.10201 0.13140 0.21007 Eigenvalues --- 0.21829 0.23564 0.24838 0.30050 0.31205 Eigenvalues --- 0.34345 0.37709 0.37782 0.59057 0.93229 Eigenvalues --- 0.94359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00887 -0.00887 Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52389 0.00004 0.00002 0.00003 0.00006 2.52395 R2 2.04511 0.00000 0.00002 0.00000 0.00001 2.04512 R3 2.81785 0.00001 0.00000 0.00005 0.00005 2.81789 R4 2.04511 0.00000 0.00002 0.00000 0.00001 2.04512 R5 2.81785 0.00001 0.00000 0.00005 0.00005 2.81789 R6 2.63372 0.00000 0.00000 -0.00002 -0.00002 2.63370 R7 2.63372 0.00000 0.00000 -0.00002 -0.00002 2.63370 R8 2.26345 0.00002 0.00001 0.00001 0.00002 2.26347 R9 2.26345 0.00002 0.00001 0.00001 0.00002 2.26347 A1 2.26588 -0.00001 0.00001 -0.00008 -0.00007 2.26581 A2 1.88729 0.00000 0.00000 0.00001 0.00001 1.88730 A3 2.13001 0.00000 0.00000 0.00006 0.00006 2.13008 A4 2.26588 -0.00001 0.00001 -0.00008 -0.00007 2.26581 A5 1.88729 0.00000 0.00000 0.00001 0.00001 1.88730 A6 2.13001 0.00000 0.00000 0.00006 0.00006 2.13008 A7 1.89566 0.00003 -0.00001 0.00010 0.00010 1.89576 A8 1.87727 -0.00002 0.00001 -0.00006 -0.00006 1.87721 A9 2.26430 0.00001 0.00000 0.00005 0.00004 2.26434 A10 2.14162 0.00001 0.00000 0.00002 0.00002 2.14164 A11 1.87727 -0.00002 0.00001 -0.00006 -0.00006 1.87721 A12 2.26430 0.00001 0.00000 0.00005 0.00004 2.26434 A13 2.14162 0.00001 0.00000 0.00002 0.00002 2.14164 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-5.514746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3356 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0822 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4911 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4911 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3937 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3937 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1978 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.8253 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.134 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.0408 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.8253 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.134 -DE/DX = 0.0 ! ! A6 A(4,2,6) 122.0408 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.6131 -DE/DX = 0.0 ! ! A8 A(2,6,5) 107.5595 -DE/DX = 0.0 ! ! A9 A(2,6,8) 129.7348 -DE/DX = 0.0 ! ! A10 A(5,6,8) 122.7058 -DE/DX = 0.0 ! ! A11 A(1,7,5) 107.5595 -DE/DX = 0.0 ! ! A12 A(1,7,9) 129.7348 -DE/DX = 0.0 ! ! A13 A(5,7,9) 122.7058 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,5) -180.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) -180.0 -DE/DX = 0.0 ! ! D11 D(4,2,6,5) 180.0 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D13 D(7,5,6,2) 0.0 -DE/DX = 0.0 ! ! D14 D(7,5,6,8) 180.0001 -DE/DX = 0.0 ! ! D15 D(6,5,7,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667793 1.256395 0.000000 2 6 0 -0.667793 1.256395 0.000001 3 1 0 1.360903 2.087546 0.000000 4 1 0 -1.360902 2.087546 0.000002 5 8 0 0.000000 -0.973835 -0.000001 6 6 0 -1.131896 -0.160682 0.000001 7 6 0 1.131896 -0.160682 -0.000001 8 8 0 -2.245545 -0.601625 0.000002 9 8 0 2.245545 -0.601625 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335586 0.000000 3 H 1.082225 2.192354 0.000000 4 H 2.192354 1.082225 2.721805 0.000000 5 O 2.328063 2.328063 3.350240 3.350240 0.000000 6 C 2.290631 1.491141 3.356869 2.259861 1.393702 7 C 1.491141 2.290631 2.259861 3.356869 1.393702 8 O 3.455398 2.437527 4.498678 2.830941 2.276184 9 O 2.437527 3.455398 2.830941 4.498678 2.276184 6 7 8 9 6 C 0.000000 7 C 2.263792 0.000000 8 O 1.197767 3.406103 0.000000 9 O 3.406103 1.197767 4.491090 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] 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 -0.667793 -1.258256 0.000000 2 6 0 0.667793 -1.258256 0.000001 3 1 0 -1.360903 -2.089406 0.000000 4 1 0 1.360903 -2.089406 0.000001 5 8 0 0.000000 0.971975 -0.000001 6 6 0 1.131896 0.158822 0.000001 7 6 0 -1.131896 0.158822 -0.000001 8 8 0 2.245545 0.599764 0.000002 9 8 0 -2.245545 0.599764 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8437162 2.4474482 1.8027494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22792 -19.18057 -19.18056 -10.35453 -10.35451 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15253 -1.08986 -1.05186 Alpha occ. eigenvalues -- -0.85820 -0.70972 -0.64289 -0.60602 -0.52414 Alpha occ. eigenvalues -- -0.50825 -0.48821 -0.47199 -0.45193 -0.42646 Alpha occ. eigenvalues -- -0.42011 -0.34701 -0.33138 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02378 0.05105 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14151 0.18413 0.21130 0.27820 0.29618 Alpha virt. eigenvalues -- 0.38959 0.39435 0.46757 0.48053 0.49209 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59877 0.62345 Alpha virt. eigenvalues -- 0.63886 0.64858 0.74308 0.75743 0.79811 Alpha virt. eigenvalues -- 0.80602 0.84893 0.89713 0.92559 0.95137 Alpha virt. eigenvalues -- 0.96296 0.99205 1.01926 1.02251 1.07484 Alpha virt. eigenvalues -- 1.12097 1.12771 1.29044 1.31574 1.34268 Alpha virt. eigenvalues -- 1.35576 1.41027 1.46617 1.49177 1.50489 Alpha virt. eigenvalues -- 1.59371 1.70043 1.73204 1.73934 1.76527 Alpha virt. eigenvalues -- 1.76961 1.77835 1.78251 1.79955 1.90506 Alpha virt. eigenvalues -- 1.92711 1.97069 2.03898 2.05353 2.10202 Alpha virt. eigenvalues -- 2.22315 2.24735 2.27985 2.30519 2.49428 Alpha virt. eigenvalues -- 2.50511 2.59197 2.61033 2.61890 2.66444 Alpha virt. eigenvalues -- 2.73555 2.79884 2.90849 2.95323 3.00336 Alpha virt. eigenvalues -- 3.12301 3.20113 3.93492 3.97151 4.07773 Alpha virt. eigenvalues -- 4.31389 4.33421 4.42569 4.78292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221357 0.464430 0.358005 -0.029648 -0.097185 -0.028205 2 C 0.464430 5.221357 -0.029648 0.358005 -0.097185 0.337200 3 H 0.358005 -0.029648 0.501440 -0.001871 0.002361 0.004140 4 H -0.029648 0.358005 -0.001871 0.501440 0.002361 -0.027273 5 O -0.097185 -0.097185 0.002361 0.002361 8.316878 0.229001 6 C -0.028205 0.337200 0.004140 -0.027273 0.229001 4.302634 7 C 0.337200 -0.028205 -0.027273 0.004140 0.229001 -0.038058 8 O 0.004182 -0.069355 -0.000037 -0.000043 -0.062877 0.608676 9 O -0.069355 0.004182 -0.000043 -0.000037 -0.062877 -0.000111 7 8 9 1 C 0.337200 0.004182 -0.069355 2 C -0.028205 -0.069355 0.004182 3 H -0.027273 -0.000037 -0.000043 4 H 0.004140 -0.000043 -0.000037 5 O 0.229001 -0.062877 -0.062877 6 C -0.038058 0.608676 -0.000111 7 C 4.302634 -0.000111 0.608676 8 O -0.000111 7.933994 -0.000026 9 O 0.608676 -0.000026 7.933994 Mulliken atomic charges: 1 1 C -0.160781 2 C -0.160781 3 H 0.192926 4 H 0.192926 5 O -0.459477 6 C 0.611997 7 C 0.611997 8 O -0.414403 9 O -0.414403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032145 2 C 0.032145 5 O -0.459477 6 C 0.611997 7 C 0.611997 8 O -0.414403 9 O -0.414403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085747 2 C -0.085747 3 H 0.086429 4 H 0.086429 5 O -0.784334 6 C 1.035270 7 C 1.035270 8 O -0.643785 9 O -0.643785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000682 2 C 0.000682 3 H 0.000000 4 H 0.000000 5 O -0.784334 6 C 1.035270 7 C 1.035270 8 O -0.643785 9 O -0.643785 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0714 Z= 0.0000 Tot= 4.0714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9567 YY= -35.6260 ZZ= -36.7060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1938 YY= 4.1369 ZZ= 3.0569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4506 ZZZ= 0.0000 XYY= 0.0000 XXY= -11.1329 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.2862 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7761 YYYY= -199.1497 ZZZZ= -31.0822 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -108.4820 XXZZ= -80.8932 YYZZ= -43.5421 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.743654979340D+02 E-N=-1.436275536047D+03 KE= 3.759870681976D+02 Exact polarizability: 71.235 0.000 41.289 0.000 0.000 19.918 Approx polarizability: 142.007 0.000 59.986 0.000 0.000 29.984 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -11.0837 -7.7588 -0.0012 -0.0012 -0.0001 11.0832 Low frequencies --- 167.7914 263.8553 400.3607 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 -- 167.7914 263.8553 400.3607 Red. masses -- 15.3944 4.1726 12.9169 Frc consts -- 0.2554 0.1712 1.2199 IR Inten -- 3.0251 0.0000 10.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.32 0.02 0.24 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.32 -0.02 0.24 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.60 -0.04 0.29 0.00 4 1 0.00 0.00 -0.12 0.00 0.00 -0.60 0.04 0.29 0.00 5 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.13 0.02 0.13 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.02 0.13 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 0.14 0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 -0.14 -0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 558.2593 636.3841 639.7594 Red. masses -- 4.7679 10.6696 2.5032 Frc consts -- 0.8755 2.5459 0.6036 IR Inten -- 2.3599 0.5121 0.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.17 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 2 6 0.15 0.17 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 3 1 0.43 -0.40 0.00 0.28 -0.24 0.00 0.00 0.00 0.66 4 1 0.43 0.40 0.00 -0.28 -0.24 0.00 0.00 0.00 0.66 5 8 -0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.15 6 6 -0.13 0.13 0.00 0.38 -0.02 0.00 0.00 0.00 -0.22 7 6 -0.13 -0.13 0.00 -0.38 -0.02 0.00 0.00 0.00 -0.22 8 8 0.02 -0.23 0.00 0.40 0.13 0.00 0.00 0.00 0.06 9 8 0.02 0.23 0.00 -0.40 0.13 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 702.9814 762.0407 853.5367 Red. masses -- 8.8088 8.2989 1.8577 Frc consts -- 2.5648 2.8394 0.7974 IR Inten -- 34.8387 0.0000 68.8343 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 2 6 0.35 -0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 3 1 0.32 0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 4 1 0.32 -0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 5 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 6 6 -0.03 -0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 7 6 -0.03 0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 8 8 -0.21 -0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 9 8 -0.21 0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.9740 911.3624 977.5452 Red. masses -- 9.4424 9.0576 1.2857 Frc consts -- 4.2787 4.4325 0.7239 IR Inten -- 6.0764 112.8899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 2 6 -0.01 0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 3 1 0.12 0.39 0.00 0.29 -0.36 0.00 0.00 0.00 0.70 4 1 -0.12 0.39 0.00 0.29 0.36 0.00 0.00 0.00 -0.70 5 8 0.00 -0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 -0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 7 6 0.07 -0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 8 8 -0.10 -0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 9 8 0.10 -0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1065.4747 1086.0423 1277.8192 Red. masses -- 3.2569 1.1620 6.9498 Frc consts -- 2.1784 0.8075 6.6859 IR Inten -- 48.2222 22.2732 158.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 0.00 0.04 0.04 0.00 -0.04 0.13 0.00 2 6 0.09 -0.17 0.00 -0.04 0.04 0.00 0.04 0.13 0.00 3 1 -0.33 0.54 0.00 0.58 -0.40 0.00 -0.32 0.37 0.00 4 1 -0.33 -0.54 0.00 -0.58 -0.40 0.00 0.32 0.37 0.00 5 8 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.26 0.00 6 6 -0.11 0.22 0.00 0.01 -0.03 0.00 0.16 -0.41 0.00 7 6 -0.11 -0.22 0.00 -0.01 -0.03 0.00 -0.16 -0.41 0.00 8 8 0.01 -0.03 0.00 -0.03 0.00 0.00 -0.05 0.06 0.00 9 8 0.01 0.03 0.00 0.03 0.00 0.00 0.05 0.06 0.00 16 17 18 A A A Frequencies -- 1341.6162 1666.1073 1867.1159 Red. masses -- 1.7674 6.6300 12.8613 Frc consts -- 1.8743 10.8436 26.4165 IR Inten -- 2.5814 2.9140 557.6467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 0.50 -0.04 0.00 -0.05 0.03 0.00 2 6 -0.07 -0.16 0.00 -0.50 -0.04 0.00 -0.05 -0.03 0.00 3 1 0.58 -0.36 0.00 -0.01 0.49 0.00 0.10 -0.07 0.00 4 1 0.58 0.36 0.00 0.01 0.49 0.00 0.10 0.07 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.04 0.00 0.00 -0.03 0.00 0.51 0.27 0.00 7 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.51 -0.27 0.00 8 8 0.03 0.01 0.00 0.03 0.03 0.00 -0.35 -0.15 0.00 9 8 0.03 -0.01 0.00 -0.03 0.03 0.00 -0.35 0.15 0.00 19 20 21 A A A Frequencies -- 1929.0130 3264.1449 3283.9363 Red. masses -- 12.6091 1.0895 1.1088 Frc consts -- 27.6443 6.8392 7.0450 IR Inten -- 56.7513 0.1184 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 2 6 -0.04 -0.03 0.00 -0.04 0.05 0.00 0.05 -0.05 0.00 3 1 -0.12 0.07 0.00 0.45 0.54 0.00 0.45 0.54 0.00 4 1 0.12 0.07 0.00 0.45 -0.54 0.00 -0.45 0.54 0.00 5 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.70778 737.397101001.10488 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32845 0.11746 0.08652 Rotational constants (GHZ): 6.84372 2.44745 1.80275 Zero-point vibrational energy 146734.7 (Joules/Mol) 35.07043 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.41 379.63 576.03 803.21 915.61 (Kelvin) 920.47 1011.43 1096.41 1228.05 1261.77 1311.25 1406.47 1532.98 1562.57 1838.49 1930.28 2397.15 2686.36 2775.42 4696.37 4724.85 Zero-point correction= 0.055888 (Hartree/Particle) Thermal correction to Energy= 0.061072 Thermal correction to Enthalpy= 0.062017 Thermal correction to Gibbs Free Energy= 0.026815 Sum of electronic and zero-point Energies= -379.233656 Sum of electronic and thermal Energies= -379.228472 Sum of electronic and thermal Enthalpies= -379.227528 Sum of electronic and thermal Free Energies= -379.262730 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.324 18.571 74.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.546 12.610 7.663 Vibration 1 0.625 1.882 2.460 Vibration 2 0.670 1.739 1.636 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463452D-12 -12.333995 -28.400073 Total V=0 0.235926D+14 13.372776 30.791954 Vib (Bot) 0.769502D-25 -25.113790 -57.826639 Vib (Bot) 1 0.120191D+01 0.079872 0.183913 Vib (Bot) 2 0.734726D+00 -0.133875 -0.308258 Vib (Bot) 3 0.445072D+00 -0.351570 -0.809519 Vib (Bot) 4 0.278877D+00 -0.554587 -1.276983 Vib (V=0) 0.391724D+01 0.592980 1.365388 Vib (V=0) 1 0.180176D+01 0.255698 0.588767 Vib (V=0) 2 0.138872D+01 0.142614 0.328382 Vib (V=0) 3 0.116939D+01 0.067961 0.156486 Vib (V=0) 4 0.107251D+01 0.030403 0.070006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157942D+06 5.198498 11.969985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024937 0.000003795 -0.000000003 2 6 -0.000024934 0.000003802 -0.000000022 3 1 -0.000000633 0.000006366 0.000000001 4 1 0.000000631 0.000006366 0.000000018 5 8 0.000000001 0.000030451 0.000000026 6 6 -0.000001727 -0.000016505 0.000000007 7 6 0.000001726 -0.000016502 -0.000000001 8 8 -0.000022234 -0.000008886 -0.000000018 9 8 0.000022234 -0.000008886 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030451 RMS 0.000012139 1|1|UNPC-CHWS-269|Freq|RB3LYP|6-31G(d)|C4H2O3|RG2010|12-Mar-2013|0||# opt=calcall b3lyp/6-31g(d)||Maleic_Anhydride_Opt||0,1|C,0.6677932584,1 .2563953656,0.0000004073|C,-0.6677929609,1.2563954276,0.0000013026|H,1 .3609027263,2.0875455679,0.000000305|H,-1.3609023362,2.0875457069,0.00 00018599|O,0.0000000376,-0.9738353045,-0.0000005843|C,-1.1318958702,-0 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00018,-0.06541438,0.,0.,-0.00117198,-0.00000045,0.00000020,0.02821042| |-0.00002494,-0.00000380,0.,0.00002493,-0.00000380,0.00000002,0.000000 63,-0.00000637,0.,-0.00000063,-0.00000637,-0.00000002,0.,-0.00003045,- 0.00000003,0.00000173,0.00001651,0.,-0.00000173,0.00001650,0.,0.000022 23,0.00000889,0.00000002,-0.00002223,0.00000889,0.|||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:39:34 2013.