Entering Link 1 = C:\G09W\l1.exe PID= 2352. 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 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\maleic_anhydride_321g2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0. -0.95783 -0.00011 C -0.65792 1.25536 0.00007 C 0.65792 1.25536 -0.00011 H -1.32944 2.08182 0.00034 H 1.32944 2.08182 -0.00027 C -1.14055 -0.16277 0.00005 C 1.14055 -0.16277 -0.00008 O 2.24279 -0.60076 0.00014 O -2.24279 -0.60076 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3903 estimate D2E/DX2 ! ! R2 R(1,7) 1.3903 estimate D2E/DX2 ! ! R3 R(2,3) 1.3158 estimate D2E/DX2 ! ! R4 R(2,4) 1.0649 estimate D2E/DX2 ! ! R5 R(2,6) 1.498 estimate D2E/DX2 ! ! R6 R(3,5) 1.0649 estimate D2E/DX2 ! ! R7 R(3,7) 1.498 estimate D2E/DX2 ! ! R8 R(6,9) 1.1861 estimate D2E/DX2 ! ! R9 R(7,8) 1.1861 estimate D2E/DX2 ! ! A1 A(6,1,7) 110.2405 estimate D2E/DX2 ! ! A2 A(3,2,4) 129.0947 estimate D2E/DX2 ! ! A3 A(3,2,6) 108.7948 estimate D2E/DX2 ! ! A4 A(4,2,6) 122.1105 estimate D2E/DX2 ! ! A5 A(2,3,5) 129.0948 estimate D2E/DX2 ! ! A6 A(2,3,7) 108.7947 estimate D2E/DX2 ! ! A7 A(5,3,7) 122.1105 estimate D2E/DX2 ! ! A8 A(1,6,2) 106.085 estimate D2E/DX2 ! ! A9 A(1,6,9) 123.4494 estimate D2E/DX2 ! ! A10 A(2,6,9) 130.4657 estimate D2E/DX2 ! ! A11 A(1,7,3) 106.085 estimate D2E/DX2 ! ! A12 A(1,7,8) 123.4494 estimate D2E/DX2 ! ! A13 A(3,7,8) 130.4657 estimate D2E/DX2 ! ! D1 D(7,1,6,2) 0.0047 estimate D2E/DX2 ! ! D2 D(7,1,6,9) 179.9971 estimate D2E/DX2 ! ! D3 D(6,1,7,3) -0.0091 estimate D2E/DX2 ! ! D4 D(6,1,7,8) 179.9804 estimate D2E/DX2 ! ! D5 D(4,2,3,5) -0.0169 estimate D2E/DX2 ! ! D6 D(4,2,3,7) 179.984 estimate D2E/DX2 ! ! D7 D(6,2,3,5) 179.9914 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -0.0076 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 0.0021 estimate D2E/DX2 ! ! D10 D(3,2,6,9) -179.9895 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -179.9902 estimate D2E/DX2 ! ! D12 D(4,2,6,9) 0.0181 estimate D2E/DX2 ! ! D13 D(2,3,7,1) 0.0105 estimate D2E/DX2 ! ! D14 D(2,3,7,8) -179.9779 estimate D2E/DX2 ! ! D15 D(5,3,7,1) -179.9886 estimate D2E/DX2 ! ! D16 D(5,3,7,8) 0.0229 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 8 0 0.000000 -0.957827 -0.000111 2 6 0 -0.657922 1.255360 0.000073 3 6 0 0.657923 1.255360 -0.000110 4 1 0 -1.329438 2.081815 0.000340 5 1 0 1.329441 2.081817 -0.000274 6 6 0 -1.140548 -0.162769 0.000049 7 6 0 1.140548 -0.162770 -0.000080 8 8 0 2.242788 -0.600757 0.000144 9 8 0 -2.242790 -0.600756 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308908 0.000000 3 C 2.308909 1.315845 0.000000 4 H 3.317654 1.064876 2.152355 0.000000 5 H 3.317657 2.152358 1.064879 2.658879 0.000000 6 C 1.390312 1.498005 2.290325 2.252518 3.337516 7 C 1.390311 2.290325 1.498005 3.337513 2.252521 8 O 2.271034 3.443732 2.440690 4.467325 2.833797 9 O 2.271036 2.440691 3.443734 2.833796 4.467329 6 7 8 9 6 C 0.000000 7 C 2.281096 0.000000 8 O 3.411568 1.186072 0.000000 9 O 1.186073 3.411570 4.485578 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 8 0 0.000000 -0.957827 -0.000111 2 6 0 -0.657922 1.255360 0.000073 3 6 0 0.657923 1.255360 -0.000110 4 1 0 -1.329438 2.081815 0.000340 5 1 0 1.329441 2.081817 -0.000274 6 6 0 -1.140548 -0.162769 0.000049 7 6 0 1.140548 -0.162770 -0.000080 8 8 0 2.242788 -0.600757 0.000144 9 8 0 -2.242790 -0.600756 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002834 2.4523000 1.8092931 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3736831781 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=3428322. SCF Done: E(RHF) = -375.103513497 A.U. after 13 cycles Convg = 0.1815D-08 -V/T = 2.0026 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54921 -20.50771 -20.50728 -11.38166 -11.38076 Alpha occ. eigenvalues -- -11.25974 -11.25965 -1.53419 -1.47273 -1.42139 Alpha occ. eigenvalues -- -1.16632 -0.96176 -0.86326 -0.83341 -0.73609 Alpha occ. eigenvalues -- -0.70384 -0.68710 -0.67421 -0.64491 -0.60630 Alpha occ. eigenvalues -- -0.58453 -0.50049 -0.49934 -0.46723 -0.44750 Alpha virt. eigenvalues -- 0.02548 0.21102 0.24737 0.25837 0.29865 Alpha virt. eigenvalues -- 0.33596 0.37920 0.41160 0.53626 0.53658 Alpha virt. eigenvalues -- 0.64368 0.68237 0.86478 0.86617 0.96329 Alpha virt. eigenvalues -- 0.96853 0.97567 0.97634 1.05170 1.06303 Alpha virt. eigenvalues -- 1.08585 1.17241 1.24280 1.27271 1.30140 Alpha virt. eigenvalues -- 1.42455 1.55307 1.74137 1.76865 1.77956 Alpha virt. eigenvalues -- 1.87359 1.87510 1.89772 1.94637 1.96165 Alpha virt. eigenvalues -- 1.99196 2.10288 2.22942 2.49908 3.49012 Alpha virt. eigenvalues -- 3.75722 3.89746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.606558 -0.102508 -0.102508 0.001070 0.001070 0.194500 2 C -0.102508 5.848535 0.187601 0.379760 -0.021817 0.167085 3 C -0.102508 0.187601 5.848534 -0.021817 0.379759 -0.077360 4 H 0.001070 0.379760 -0.021817 0.347116 0.000139 -0.018594 5 H 0.001070 -0.021817 0.379759 0.000139 0.347116 0.002222 6 C 0.194500 0.167085 -0.077360 -0.018594 0.002222 4.359226 7 C 0.194500 -0.077360 0.167086 0.002222 -0.018594 -0.085654 8 O -0.043275 0.004513 -0.079299 -0.000002 -0.001705 -0.001365 9 O -0.043275 -0.079299 0.004513 -0.001705 -0.000002 0.568228 7 8 9 1 O 0.194500 -0.043275 -0.043275 2 C -0.077360 0.004513 -0.079299 3 C 0.167086 -0.079299 0.004513 4 H 0.002222 -0.000002 -0.001705 5 H -0.018594 -0.001705 -0.000002 6 C -0.085654 -0.001365 0.568228 7 C 4.359224 0.568229 -0.001365 8 O 0.568229 8.096853 -0.000001 9 O -0.001365 -0.000001 8.096854 Mulliken atomic charges: 1 1 O -0.706134 2 C -0.306510 3 C -0.306510 4 H 0.311812 5 H 0.311812 6 C 0.891713 7 C 0.891713 8 O -0.543948 9 O -0.543948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.706134 2 C 0.005302 3 C 0.005302 6 C 0.891713 7 C 0.891713 8 O -0.543948 9 O -0.543948 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.4718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.9411 Z= -0.0001 Tot= 4.9411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5300 YY= -37.3003 ZZ= -37.8495 XY= 0.0000 XZ= -0.0019 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9701 YY= 4.2596 ZZ= 3.7105 XY= 0.0000 XZ= -0.0019 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 6.0601 ZZZ= 0.0005 XYY= 0.0000 XXY= 14.5073 XXZ= -0.0020 XZZ= 0.0000 YZZ= -5.4198 YYZ= 0.0008 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.2381 YYYY= -196.0361 ZZZZ= -31.9600 XXXY= 0.0000 XXXZ= -0.0052 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0009 ZZZY= 0.0003 XXYY= -108.5956 XXZZ= -80.2394 YYZZ= -44.4659 XXYZ= 0.0018 YYXZ= -0.0047 ZZXY= 0.0000 N-N= 2.753736831781D+02 E-N=-1.431780516874D+03 KE= 3.741273543898D+02 Calling FoFJK, ICntrl= 2127 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 8 -0.000000553 0.000008362 0.000004776 2 6 -0.000015218 -0.000000706 0.000017303 3 6 0.000016410 0.000000530 -0.000010499 4 1 0.000013389 -0.000006767 -0.000012088 5 1 -0.000014788 -0.000008507 0.000008512 6 6 -0.000008506 0.000004258 -0.000018365 7 6 0.000005822 0.000005986 0.000015326 8 8 0.000002288 -0.000002244 -0.000013075 9 8 0.000001155 -0.000000911 0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018365 RMS 0.000010038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015929 RMS 0.000005892 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01041 0.01085 0.01370 0.01804 0.02008 Eigenvalues --- 0.02468 0.16000 0.16000 0.22708 0.24765 Eigenvalues --- 0.25000 0.25000 0.31096 0.32392 0.37885 Eigenvalues --- 0.37885 0.44401 0.45994 0.60457 1.12144 Eigenvalues --- 1.12145 RFO step: Lambda=-2.97293243D-08 EMin= 1.04055018D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017998 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62731 0.00000 0.00000 0.00001 0.00001 2.62731 R2 2.62731 0.00000 0.00000 0.00001 0.00001 2.62731 R3 2.48659 0.00000 0.00000 0.00001 0.00000 2.48659 R4 2.01232 -0.00001 0.00000 -0.00004 -0.00004 2.01229 R5 2.83082 -0.00001 0.00000 -0.00002 -0.00002 2.83080 R6 2.01233 -0.00002 0.00000 -0.00004 -0.00004 2.01229 R7 2.83082 -0.00001 0.00000 -0.00002 -0.00002 2.83080 R8 2.24135 0.00000 0.00000 0.00000 0.00000 2.24135 R9 2.24135 0.00000 0.00000 0.00000 0.00000 2.24135 A1 1.92406 0.00001 0.00000 0.00003 0.00003 1.92409 A2 2.25313 -0.00001 0.00000 -0.00004 -0.00004 2.25308 A3 1.89883 0.00000 0.00000 0.00001 0.00001 1.89884 A4 2.13123 0.00000 0.00000 0.00003 0.00003 2.13126 A5 2.25313 -0.00001 0.00000 -0.00005 -0.00005 2.25308 A6 1.89883 0.00000 0.00000 0.00001 0.00001 1.89884 A7 2.13123 0.00000 0.00000 0.00003 0.00003 2.13126 A8 1.85153 -0.00001 0.00000 -0.00003 -0.00003 1.85150 A9 2.15460 0.00000 0.00000 0.00001 0.00001 2.15461 A10 2.27706 0.00001 0.00000 0.00002 0.00002 2.27708 A11 1.85153 -0.00001 0.00000 -0.00003 -0.00003 1.85150 A12 2.15460 0.00000 0.00000 0.00001 0.00001 2.15461 A13 2.27706 0.00001 0.00000 0.00002 0.00002 2.27708 D1 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D2 3.14154 0.00000 0.00000 0.00034 0.00034 -3.14131 D3 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D4 3.14125 0.00001 0.00000 0.00068 0.00068 -3.14126 D5 -0.00030 0.00000 0.00000 0.00021 0.00021 -0.00008 D6 3.14131 0.00000 0.00000 0.00021 0.00021 3.14153 D7 3.14144 0.00000 0.00000 0.00002 0.00002 3.14147 D8 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D9 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D10 -3.14141 0.00000 0.00000 -0.00043 -0.00043 3.14134 D11 -3.14142 0.00000 0.00000 -0.00012 -0.00012 -3.14155 D12 0.00032 -0.00001 0.00000 -0.00061 -0.00061 -0.00029 D13 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00010 D14 -3.14121 -0.00001 0.00000 -0.00070 -0.00070 3.14128 D15 -3.14139 0.00000 0.00000 -0.00009 -0.00009 -3.14148 D16 0.00040 -0.00001 0.00000 -0.00070 -0.00070 -0.00030 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.486477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3903 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3903 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0649 -DE/DX = 0.0 ! ! R5 R(2,6) 1.498 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0649 -DE/DX = 0.0 ! ! R7 R(3,7) 1.498 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1861 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1861 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.2405 -DE/DX = 0.0 ! ! A2 A(3,2,4) 129.0947 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.7948 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.1105 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.0948 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.7947 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.1105 -DE/DX = 0.0 ! ! A8 A(1,6,2) 106.085 -DE/DX = 0.0 ! ! A9 A(1,6,9) 123.4494 -DE/DX = 0.0 ! ! A10 A(2,6,9) 130.4657 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.085 -DE/DX = 0.0 ! ! A12 A(1,7,8) 123.4494 -DE/DX = 0.0 ! ! A13 A(3,7,8) 130.4657 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.0047 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -180.0029 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) -0.0091 -DE/DX = 0.0 ! ! D4 D(6,1,7,8) -180.0196 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0169 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 179.984 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) 179.9914 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0076 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 0.0021 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) 180.0105 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -179.9902 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) 0.0181 -DE/DX = 0.0 ! ! D13 D(2,3,7,1) 0.0105 -DE/DX = 0.0 ! ! D14 D(2,3,7,8) 180.0221 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) -179.9886 -DE/DX = 0.0 ! ! D16 D(5,3,7,8) 0.0229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.957827 -0.000111 2 6 0 -0.657922 1.255360 0.000073 3 6 0 0.657923 1.255360 -0.000110 4 1 0 -1.329438 2.081815 0.000340 5 1 0 1.329441 2.081817 -0.000274 6 6 0 -1.140548 -0.162769 0.000049 7 6 0 1.140548 -0.162770 -0.000080 8 8 0 2.242788 -0.600757 0.000144 9 8 0 -2.242790 -0.600756 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308908 0.000000 3 C 2.308909 1.315845 0.000000 4 H 3.317654 1.064876 2.152355 0.000000 5 H 3.317657 2.152358 1.064879 2.658879 0.000000 6 C 1.390312 1.498005 2.290325 2.252518 3.337516 7 C 1.390311 2.290325 1.498005 3.337513 2.252521 8 O 2.271034 3.443732 2.440690 4.467325 2.833797 9 O 2.271036 2.440691 3.443734 2.833796 4.467329 6 7 8 9 6 C 0.000000 7 C 2.281096 0.000000 8 O 3.411568 1.186072 0.000000 9 O 1.186073 3.411570 4.485578 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 8 0 0.000000 -0.957827 -0.000111 2 6 0 -0.657922 1.255360 0.000073 3 6 0 0.657923 1.255360 -0.000110 4 1 0 -1.329438 2.081815 0.000340 5 1 0 1.329441 2.081817 -0.000274 6 6 0 -1.140548 -0.162769 0.000049 7 6 0 1.140548 -0.162770 -0.000080 8 8 0 2.242788 -0.600757 0.000144 9 8 0 -2.242790 -0.600756 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9002834 2.4523000 1.8092931 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C4H2O3|MF2310|14-Mar-2013|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|O,0.,-0.957827,-0.0 00111|C,-0.657922,1.25536,0.000073|C,0.657923,1.25536,-0.00011|H,-1.32 9438,2.081815,0.00034|H,1.329441,2.081817,-0.000274|C,-1.140548,-0.162 769,0.000049|C,1.140548,-0.16277,-0.00008|O,2.242788,-0.600757,0.00014 4|O,-2.24279,-0.600756,0.000009||Version=EM64W-G09RevC.01|State=1-A|HF =-375.1035135|RMSD=1.815e-009|RMSF=1.004e-005|Dipole=0.0000043,1.94399 25,-0.0000256|Quadrupole=-5.9255728,3.1669419,2.7586309,0.0000042,-0.0 014309,0.0001216|PG=C01 [X(C4H2O3)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 16:42:45 2013.