Entering Link 1 = C:\G03W\l1.exe PID= 3244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=D:/module 3/Day 3 - diels alder cycloadditions/part iii/maleic_anhydride.ch k %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- maleic_anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 5 B6 4 A5 3 D4 0 O 1 B7 2 A6 3 D5 0 O 3 B8 2 A7 1 D6 0 Variables: B1 1.44878 B2 1.44878 B3 1.53281 B4 1.33089 B5 1.07 B6 1.07 B7 1.2584 B8 1.2584 A1 101.14732 A2 111.45817 A3 107.21522 A4 126.39716 A5 126.38346 A6 124.27375 A7 124.27375 D1 11.81706 D2 -7.82556 D3 172.88042 D4 -179.29415 D5 168.03515 D6 -168.03515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 estimate D2E/DX2 ! ! R2 R(1,5) 1.5328 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.4488 estimate D2E/DX2 ! ! R5 R(3,4) 1.5328 estimate D2E/DX2 ! ! R6 R(3,9) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.3309 estimate D2E/DX2 ! ! R8 R(4,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4582 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.2738 estimate D2E/DX2 ! ! A3 A(5,1,8) 124.2679 estimate D2E/DX2 ! ! A4 A(1,2,3) 101.1473 estimate D2E/DX2 ! ! A5 A(2,3,4) 111.4582 estimate D2E/DX2 ! ! A6 A(2,3,9) 124.2738 estimate D2E/DX2 ! ! A7 A(4,3,9) 124.2679 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.2152 estimate D2E/DX2 ! ! A9 A(3,4,6) 126.3972 estimate D2E/DX2 ! ! A10 A(5,4,6) 126.3835 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.2152 estimate D2E/DX2 ! ! A12 A(1,5,7) 126.3972 estimate D2E/DX2 ! ! A13 A(4,5,7) 126.3835 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -11.8171 estimate D2E/DX2 ! ! D2 D(8,1,2,3) 168.0351 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 7.8256 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -172.8804 estimate D2E/DX2 ! ! D5 D(8,1,5,4) -172.0267 estimate D2E/DX2 ! ! D6 D(1,2,3,4) 11.8171 estimate D2E/DX2 ! ! D7 D(1,2,3,9) -168.0351 estimate D2E/DX2 ! ! D8 D(2,3,4,5) -7.8256 estimate D2E/DX2 ! ! D9 D(2,3,4,6) 172.8804 estimate D2E/DX2 ! ! D10 D(9,3,4,5) 172.0267 estimate D2E/DX2 ! ! D11 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(3,4,5,7) -179.2941 estimate D2E/DX2 ! ! D13 D(6,4,5,1) 179.2941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 45 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.448778 3 6 0 1.421445 0.000000 1.728874 4 6 0 2.241554 0.292141 0.467301 5 6 0 1.396325 0.292141 -0.560734 6 1 0 3.298251 0.453610 0.420199 7 1 0 1.646832 0.453610 -1.588388 8 8 0 -1.017295 -0.215581 -0.708665 9 8 0 1.920063 -0.215581 2.863984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448778 0.000000 3 C 2.238193 1.448778 0.000000 4 C 2.308307 2.464388 1.532805 0.000000 5 C 1.532805 2.464388 2.308307 1.330890 0.000000 6 H 3.355710 3.484566 2.332551 1.070000 2.146072 7 H 2.332551 3.484566 3.355710 2.146072 1.070000 8 O 1.258400 2.394979 3.454783 3.501539 2.470876 9 O 3.454783 2.394979 1.258400 2.470876 3.501539 6 7 8 9 6 H 0.000000 7 H 2.600309 0.000000 8 O 4.510664 2.884320 0.000000 9 O 2.884320 4.510664 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081530 -0.162641 1.119097 2 8 0 0.578670 -0.936871 0.000000 3 6 0 0.081530 -0.162641 -1.119097 4 6 0 -0.447826 1.202450 -0.665445 5 6 0 -0.447826 1.202450 0.665445 6 1 0 -0.769141 2.001700 -1.300154 7 1 0 -0.769141 2.001700 1.300154 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 136.1069633856 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess 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") The electronic state of the initial guess is 1-A'. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.107D+01 DiagD=T ESCF= 17.776926 Diff= 0.134D+02 RMSDP= 0.283D+00. It= 2 PL= 0.114D+00 DiagD=T ESCF= -0.875042 Diff=-0.187D+02 RMSDP= 0.150D-01. It= 3 PL= 0.413D-01 DiagD=T ESCF= -2.324285 Diff=-0.145D+01 RMSDP= 0.840D-02. It= 4 PL= 0.897D-02 DiagD=F ESCF= -2.662533 Diff=-0.338D+00 RMSDP= 0.128D-02. It= 5 PL= 0.393D-02 DiagD=F ESCF= -2.556225 Diff= 0.106D+00 RMSDP= 0.514D-03. It= 6 PL= 0.239D-02 DiagD=F ESCF= -2.557684 Diff=-0.146D-02 RMSDP= 0.500D-03. It= 7 PL= 0.237D-03 DiagD=F ESCF= -2.558583 Diff=-0.899D-03 RMSDP= 0.319D-04. It= 8 PL= 0.135D-03 DiagD=F ESCF= -2.558161 Diff= 0.422D-03 RMSDP= 0.143D-04. It= 9 PL= 0.699D-04 DiagD=F ESCF= -2.558162 Diff=-0.106D-05 RMSDP= 0.176D-04. It= 10 PL= 0.930D-05 DiagD=F ESCF= -2.558163 Diff=-0.104D-05 RMSDP= 0.144D-05. It= 11 PL= 0.464D-05 DiagD=F ESCF= -2.558163 Diff= 0.533D-06 RMSDP= 0.822D-06. It= 12 PL= 0.301D-05 DiagD=F ESCF= -2.558163 Diff=-0.324D-08 RMSDP= 0.165D-05. It= 13 PL= 0.367D-06 DiagD=F ESCF= -2.558163 Diff=-0.784D-08 RMSDP= 0.936D-07. Energy= -0.094012590910 NIter= 14. Dipole moment= -0.502858 1.491647 0.000000 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.52683 -1.42772 -1.37515 -1.28918 -0.96816 Alpha occ. eigenvalues -- -0.85693 -0.83356 -0.69217 -0.65119 -0.64247 Alpha occ. eigenvalues -- -0.60764 -0.58015 -0.56631 -0.54659 -0.48325 Alpha occ. eigenvalues -- -0.44843 -0.44574 -0.44147 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02555 0.02683 0.04971 Alpha virt. eigenvalues -- 0.08043 0.12437 0.12602 0.13902 0.15759 Alpha virt. eigenvalues -- 0.19559 0.19905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.701971 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.193104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.701971 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152920 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809398 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809398 0.000000 0.000000 8 O 0.000000 6.239158 0.000000 9 O 0.000000 0.000000 6.239158 Mulliken atomic charges: 1 1 C 0.298029 2 O -0.193104 3 C 0.298029 4 C -0.152920 5 C -0.152920 6 H 0.190602 7 H 0.190602 8 O -0.239158 9 O -0.239158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.298029 2 O -0.193104 3 C 0.298029 4 C 0.037681 5 C 0.037681 6 H 0.000000 7 H 0.000000 8 O -0.239158 9 O -0.239158 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047412450 -0.002049575 -0.049193868 2 8 0.054087706 -0.008500814 -0.044469800 3 6 0.039099383 -0.002049576 0.056028699 4 6 -0.027355231 -0.007821065 0.026445325 5 6 -0.031235040 -0.007821065 0.021726393 6 1 0.015101364 0.001000220 0.010287492 7 1 -0.007173819 0.001000220 -0.016805356 8 8 0.058360066 0.013120827 0.066000070 9 8 -0.053471979 0.013120828 -0.070018954 ------------------------------------------------------------------- Cartesian Forces: Max 0.070018954 RMS 0.035420867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086594046 RMS 0.027375141 Search for a local minimum. Step number 1 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 1.09098243D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08819248 RMS(Int)= 0.01642984 Iteration 2 RMS(Cart)= 0.01119384 RMS(Int)= 0.00894767 Iteration 3 RMS(Cart)= 0.00031969 RMS(Int)= 0.00894364 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00894364 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00894364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 -0.04311 0.00000 -0.10935 -0.10923 2.62856 R2 2.89658 -0.02990 0.00000 -0.09881 -0.09886 2.79772 R3 2.37803 -0.08659 0.00000 -0.10633 -0.10633 2.27170 R4 2.73779 -0.04311 0.00000 -0.10935 -0.10923 2.62856 R5 2.89658 -0.02990 0.00000 -0.09881 -0.09886 2.79772 R6 2.37803 -0.08659 0.00000 -0.10633 -0.10633 2.27170 R7 2.51502 0.02768 0.00000 0.04575 0.04560 2.56062 R8 2.02201 0.01461 0.00000 0.03815 0.03815 2.06016 R9 2.02201 0.01461 0.00000 0.03815 0.03815 2.06016 A1 1.94531 -0.01190 0.00000 -0.03926 -0.05284 1.89247 A2 2.16899 -0.01885 0.00000 -0.07124 -0.07380 2.09519 A3 2.16888 0.03075 0.00000 0.10992 0.10053 2.26942 A4 1.76535 0.03223 0.00000 0.12713 0.11696 1.88232 A5 1.94531 -0.01190 0.00000 -0.03926 -0.05284 1.89247 A6 2.16899 -0.01885 0.00000 -0.07124 -0.07380 2.09519 A7 2.16888 0.03075 0.00000 0.10992 0.10053 2.26942 A8 1.87126 -0.00371 0.00000 0.01172 0.00606 1.87732 A9 2.20605 -0.00929 0.00000 -0.06571 -0.06321 2.14283 A10 2.20581 0.01303 0.00000 0.05443 0.05706 2.26286 A11 1.87126 -0.00371 0.00000 0.01172 0.00606 1.87732 A12 2.20605 -0.00929 0.00000 -0.06571 -0.06321 2.14283 A13 2.20581 0.01303 0.00000 0.05443 0.05706 2.26286 D1 -0.20625 0.00228 0.00000 0.27707 0.27645 0.07021 D2 2.93277 -0.00030 0.00000 0.03696 0.05914 2.99191 D3 0.13658 -0.00435 0.00000 -0.19213 -0.17992 -0.04334 D4 -3.01733 -0.00200 0.00000 -0.15441 -0.14946 3.11639 D5 -3.00243 -0.00168 0.00000 0.04828 0.06665 -2.93579 D6 0.20625 -0.00228 0.00000 -0.27707 -0.27645 -0.07021 D7 -2.93277 0.00030 0.00000 -0.03696 -0.05914 -2.99191 D8 -0.13658 0.00435 0.00000 0.19213 0.17992 0.04334 D9 3.01733 0.00200 0.00000 0.15441 0.14946 -3.11639 D10 3.00243 0.00168 0.00000 -0.04828 -0.06665 2.93579 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.12927 -0.00215 0.00000 -0.03662 -0.03213 3.12178 D13 3.12927 0.00215 0.00000 0.03662 0.03213 -3.12178 Item Value Threshold Converged? Maximum Force 0.086594 0.000450 NO RMS Force 0.027375 0.000300 NO Maximum Displacement 0.227685 0.001800 NO RMS Displacement 0.095412 0.001200 NO Predicted change in Energy=-2.984328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019829 0.064363 -0.022964 2 8 0 0.117451 -0.120486 1.352213 3 6 0 1.447809 0.064363 1.713859 4 6 0 2.240841 0.286141 0.483507 5 6 0 1.380287 0.286141 -0.563167 6 1 0 3.320823 0.434421 0.496193 7 1 0 1.576635 0.434421 -1.625226 8 8 0 -1.005995 -0.194511 -0.593744 9 8 0 1.809495 -0.194511 2.830680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390974 0.000000 3 C 2.248484 1.390974 0.000000 4 C 2.288797 2.329974 1.480491 0.000000 5 C 1.480491 2.329974 2.288797 1.355020 0.000000 6 H 3.361998 3.361887 2.264472 1.090187 2.215832 7 H 2.264472 3.361887 3.361998 2.215832 1.090187 8 O 1.202132 2.248190 3.378343 3.454482 2.434401 9 O 3.378343 2.248190 1.202132 2.434401 3.454482 6 7 8 9 6 H 0.000000 7 H 2.746381 0.000000 8 O 4.506093 2.851227 0.000000 9 O 2.851227 4.506093 4.433246 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119592 -0.112554 1.124242 2 8 0 0.372874 -0.891487 0.000000 3 6 0 0.119592 -0.112554 -1.124242 4 6 0 -0.409516 1.196006 -0.677510 5 6 0 -0.409516 1.196006 0.677510 6 1 0 -0.708682 1.980248 -1.373191 7 1 0 -0.708682 1.980248 1.373191 8 8 0 0.119592 -0.614376 2.216623 9 8 0 0.119592 -0.614376 -2.216623 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7195440 2.4923332 1.8238256 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 140.3329135884 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.101D+01 DiagD=T ESCF= 5.215030 Diff= 0.879D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.429364 Diff=-0.764D+01 RMSDP= 0.875D-02. It= 3 PL= 0.188D-01 DiagD=F ESCF= -2.998674 Diff=-0.569D+00 RMSDP= 0.499D-02. It= 4 PL= 0.440D-02 DiagD=F ESCF= -3.122150 Diff=-0.123D+00 RMSDP= 0.939D-03. It= 5 PL= 0.201D-02 DiagD=F ESCF= -3.089340 Diff= 0.328D-01 RMSDP= 0.542D-03. It= 6 PL= 0.102D-02 DiagD=F ESCF= -3.090837 Diff=-0.150D-02 RMSDP= 0.660D-03. It= 7 PL= 0.351D-03 DiagD=F ESCF= -3.092327 Diff=-0.149D-02 RMSDP= 0.974D-04. It= 8 PL= 0.260D-03 DiagD=F ESCF= -3.091717 Diff= 0.610D-03 RMSDP= 0.676D-04. 3-point extrapolation. It= 9 PL= 0.181D-03 DiagD=F ESCF= -3.091739 Diff=-0.213D-04 RMSDP= 0.154D-03. It= 10 PL= 0.742D-03 DiagD=F ESCF= -3.091750 Diff=-0.117D-04 RMSDP= 0.852D-04. It= 11 PL= 0.220D-03 DiagD=F ESCF= -3.091729 Diff= 0.217D-04 RMSDP= 0.571D-04. It= 12 PL= 0.157D-03 DiagD=F ESCF= -3.091744 Diff=-0.152D-04 RMSDP= 0.134D-03. It= 13 PL= 0.125D-04 DiagD=F ESCF= -3.091792 Diff=-0.484D-04 RMSDP= 0.467D-05. It= 14 PL= 0.550D-05 DiagD=F ESCF= -3.091757 Diff= 0.349D-04 RMSDP= 0.245D-05. It= 15 PL= 0.202D-05 DiagD=F ESCF= -3.091757 Diff=-0.295D-07 RMSDP= 0.254D-05. It= 16 PL= 0.939D-06 DiagD=F ESCF= -3.091757 Diff=-0.234D-07 RMSDP= 0.507D-06. It= 17 PL= 0.855D-06 DiagD=F ESCF= -3.091757 Diff= 0.716D-08 RMSDP= 0.331D-06. 3-point extrapolation. It= 18 PL= 0.600D-06 DiagD=F ESCF= -3.091757 Diff=-0.512D-09 RMSDP= 0.742D-06. It= 19 PL= 0.261D-05 DiagD=F ESCF= -3.091757 Diff=-0.300D-09 RMSDP= 0.421D-06. It= 20 PL= 0.752D-06 DiagD=F ESCF= -3.091757 Diff= 0.520D-09 RMSDP= 0.274D-06. It= 21 PL= 0.566D-06 DiagD=F ESCF= -3.091757 Diff=-0.338D-09 RMSDP= 0.668D-06. It= 22 PL= 0.105D-06 DiagD=F ESCF= -3.091757 Diff=-0.118D-08 RMSDP= 0.473D-07. Energy= -0.113622212373 NIter= 23. Dipole moment= -0.363979 1.604838 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021945778 -0.014401107 -0.010674460 2 8 -0.025870397 0.005457307 0.021270106 3 6 0.014715899 -0.014401106 -0.019468014 4 6 0.004827853 0.013893794 -0.023223121 5 6 0.023718357 0.013893793 -0.000246987 6 1 0.000476172 -0.001669817 0.000742546 7 1 -0.000636476 -0.001669817 -0.000610746 8 8 -0.040161390 -0.000551524 -0.008916933 9 8 0.000984205 -0.000551523 0.041127609 ------------------------------------------------------------------- Cartesian Forces: Max 0.041127609 RMS 0.016844980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038623800 RMS 0.013219840 Search for a local minimum. Step number 2 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2521360E-01 0.5213980E-01 0.4835769 Update second derivatives using D2CorL and points 1 2 Trust test= 6.57D-01 RLast= 6.45D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 3.14225186D-03. Quartic linear search produced a step of -0.24352. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06521881 RMS(Int)= 0.03008019 Iteration 2 RMS(Cart)= 0.02727401 RMS(Int)= 0.01023924 Iteration 3 RMS(Cart)= 0.00106141 RMS(Int)= 0.01016573 Iteration 4 RMS(Cart)= 0.00001190 RMS(Int)= 0.01016572 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.01016572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62856 0.02012 0.02660 -0.01668 0.01114 2.63970 R2 2.79772 0.02313 0.02407 -0.00217 0.02145 2.81917 R3 2.27170 0.03862 0.02589 -0.01424 0.01165 2.28336 R4 2.62856 0.02012 0.02660 -0.01668 0.01114 2.63970 R5 2.79772 0.02313 0.02407 -0.00217 0.02145 2.81917 R6 2.27170 0.03862 0.02589 -0.01424 0.01165 2.28336 R7 2.56062 -0.00075 -0.01110 0.01445 0.00183 2.56244 R8 2.06016 0.00025 -0.00929 0.01163 0.00234 2.06249 R9 2.06016 0.00025 -0.00929 0.01163 0.00234 2.06249 A1 1.89247 -0.00059 0.01287 -0.00161 -0.00017 1.89230 A2 2.09519 -0.01001 0.01797 -0.00953 -0.01520 2.07999 A3 2.26942 0.01431 -0.02448 0.08299 0.03275 2.30217 A4 1.88232 -0.00334 -0.02848 0.01428 0.00051 1.88283 A5 1.89247 -0.00059 0.01287 -0.00161 -0.00017 1.89230 A6 2.09519 -0.01001 0.01797 -0.00953 -0.01520 2.07999 A7 2.26942 0.01431 -0.02448 0.08299 0.03275 2.30217 A8 1.87732 0.00265 -0.00148 -0.00338 0.00075 1.87807 A9 2.14283 -0.00227 0.01539 -0.02181 -0.00987 2.13296 A10 2.26286 -0.00031 -0.01389 0.02603 0.00877 2.27163 A11 1.87732 0.00265 -0.00148 -0.00338 0.00075 1.87807 A12 2.14283 -0.00227 0.01539 -0.02181 -0.00987 2.13296 A13 2.26286 -0.00031 -0.01389 0.02603 0.00877 2.27163 D1 0.07021 -0.00972 -0.06732 -0.05188 -0.11564 -0.04543 D2 2.99191 0.00781 -0.01440 0.25698 0.22930 -3.06197 D3 -0.04334 0.00586 0.04382 0.03247 0.07139 0.02805 D4 3.11639 0.00187 0.03640 -0.01268 0.02182 3.13821 D5 -2.93579 -0.00956 -0.01623 -0.30000 -0.32460 3.02280 D6 -0.07021 0.00972 0.06732 0.05188 0.11564 0.04543 D7 -2.99191 -0.00781 0.01440 -0.25698 -0.22930 3.06197 D8 0.04334 -0.00586 -0.04382 -0.03247 -0.07139 -0.02805 D9 -3.11639 -0.00187 -0.03640 0.01268 -0.02182 -3.13821 D10 2.93579 0.00956 0.01623 0.30000 0.32460 -3.02280 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.12178 0.00433 0.00782 0.04860 0.05461 -3.10680 D13 -3.12178 -0.00433 -0.00782 -0.04860 -0.05461 3.10680 Item Value Threshold Converged? Maximum Force 0.038624 0.000450 NO RMS Force 0.013220 0.000300 NO Maximum Displacement 0.252600 0.001800 NO RMS Displacement 0.088472 0.001200 NO Predicted change in Energy=-1.150432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036804 -0.047303 -0.043363 2 8 0 0.130439 -0.203954 1.341534 3 6 0 1.471105 -0.047303 1.701148 4 6 0 2.252246 0.286421 0.474755 5 6 0 1.391078 0.286421 -0.572665 6 1 0 3.330467 0.453871 0.499418 7 1 0 1.575336 0.453871 -1.635312 8 8 0 -1.052856 -0.060842 -0.565327 9 8 0 1.772554 -0.060842 2.871162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396870 0.000000 3 C 2.258436 1.396870 0.000000 4 C 2.299565 2.343893 1.491841 0.000000 5 C 1.491841 2.343893 2.299565 1.355986 0.000000 6 H 3.375500 3.373732 2.269924 1.091425 2.222303 7 H 2.269924 3.373732 3.375500 2.222303 1.091425 8 O 1.208300 2.248730 3.392265 3.482249 2.468493 9 O 3.392265 2.248730 1.208300 2.468493 3.482249 6 7 8 9 6 H 0.000000 7 H 2.763613 0.000000 8 O 4.540058 2.883954 0.000000 9 O 2.883954 4.540058 4.448864 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067342 -0.129131 1.129218 2 8 0 -0.202527 -0.940203 0.000000 3 6 0 -0.067342 -0.129131 -1.129218 4 6 0 0.229598 1.261484 -0.677993 5 6 0 0.229598 1.261484 0.677993 6 1 0 0.375312 2.082839 -1.381806 7 1 0 0.375312 2.082839 1.381806 8 8 0 -0.067342 -0.639518 2.224432 9 8 0 -0.067342 -0.639518 -2.224432 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5770843 2.4784978 1.8018379 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.6246489486 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 10.333384 Diff= 0.600D+01 RMSDP= 0.283D+00. It= 2 PL= 0.493D-01 DiagD=T ESCF= -1.299363 Diff=-0.116D+02 RMSDP= 0.160D-01. It= 3 PL= 0.198D-01 DiagD=F ESCF= -2.781825 Diff=-0.148D+01 RMSDP= 0.117D-01. It= 4 PL= 0.638D-02 DiagD=F ESCF= -3.337744 Diff=-0.556D+00 RMSDP= 0.272D-02. It= 5 PL= 0.279D-02 DiagD=F ESCF= -3.217440 Diff= 0.120D+00 RMSDP= 0.159D-02. It= 6 PL= 0.189D-02 DiagD=F ESCF= -3.229801 Diff=-0.124D-01 RMSDP= 0.264D-02. It= 7 PL= 0.566D-03 DiagD=F ESCF= -3.250699 Diff=-0.209D-01 RMSDP= 0.188D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= -3.237869 Diff= 0.128D-01 RMSDP= 0.119D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= -3.237935 Diff=-0.662D-04 RMSDP= 0.185D-03. It= 10 PL= 0.537D-04 DiagD=F ESCF= -3.238037 Diff=-0.102D-03 RMSDP= 0.169D-04. It= 11 PL= 0.252D-04 DiagD=F ESCF= -3.237981 Diff= 0.565D-04 RMSDP= 0.107D-04. It= 12 PL= 0.207D-04 DiagD=F ESCF= -3.237981 Diff=-0.540D-06 RMSDP= 0.193D-04. It= 13 PL= 0.325D-05 DiagD=F ESCF= -3.237982 Diff=-0.110D-05 RMSDP= 0.135D-05. It= 14 PL= 0.202D-05 DiagD=F ESCF= -3.237982 Diff= 0.650D-06 RMSDP= 0.854D-06. It= 15 PL= 0.118D-05 DiagD=F ESCF= -3.237982 Diff=-0.344D-08 RMSDP= 0.135D-05. It= 16 PL= 0.371D-06 DiagD=F ESCF= -3.237982 Diff=-0.553D-08 RMSDP= 0.154D-06. It= 17 PL= 0.219D-06 DiagD=F ESCF= -3.237982 Diff= 0.283D-08 RMSDP= 0.989D-07. Energy= -0.118995971676 NIter= 18. Dipole moment= 0.189643 1.689506 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011893650 0.016143260 -0.006478491 2 8 -0.013548999 -0.011195453 0.011139709 3 6 0.008655690 0.016143260 -0.010416756 4 6 -0.000309502 -0.005146549 -0.016234779 5 6 0.015868646 -0.005146549 0.003442371 6 1 -0.001266668 0.001510076 0.000543834 7 1 -0.000778462 0.001510076 0.001137629 8 8 -0.020816418 -0.006909061 -0.004409747 9 8 0.000302062 -0.006909060 0.021276229 ------------------------------------------------------------------- Cartesian Forces: Max 0.021276229 RMS 0.010382940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020754853 RMS 0.007174307 Search for a local minimum. Step number 3 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1185040E-01 0.2432175E-01 0.4872349 Update second derivatives using D2CorL and points 2 3 Trust test= 4.67D-01 RLast= 6.03D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 9.61120882D-04. Quartic linear search produced a step of -0.26734. Iteration 1 RMS(Cart)= 0.03468268 RMS(Int)= 0.00254628 Iteration 2 RMS(Cart)= 0.00167726 RMS(Int)= 0.00179298 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00179298 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 0.01143 -0.00298 0.03177 0.02864 2.66834 R2 2.81917 0.00940 -0.00573 0.04003 0.03436 2.85353 R3 2.28336 0.02075 -0.00312 0.02778 0.02466 2.30802 R4 2.63970 0.01143 -0.00298 0.03177 0.02864 2.66834 R5 2.81917 0.00940 -0.00573 0.04003 0.03436 2.85353 R6 2.28336 0.02075 -0.00312 0.02778 0.02466 2.30802 R7 2.56244 -0.00614 -0.00049 -0.00614 -0.00643 2.55601 R8 2.06249 -0.00101 -0.00063 -0.00081 -0.00143 2.06106 R9 2.06249 -0.00101 -0.00063 -0.00081 -0.00143 2.06106 A1 1.89230 -0.00048 0.00004 -0.00127 -0.00016 1.89214 A2 2.07999 -0.00655 0.00406 -0.02937 -0.02270 2.05729 A3 2.30217 0.00824 -0.00876 0.03770 0.03146 2.33363 A4 1.88283 -0.00367 -0.00014 -0.00472 -0.00679 1.87604 A5 1.89230 -0.00048 0.00004 -0.00127 -0.00016 1.89214 A6 2.07999 -0.00655 0.00406 -0.02937 -0.02270 2.05729 A7 2.30217 0.00824 -0.00876 0.03770 0.03146 2.33363 A8 1.87807 0.00246 -0.00020 0.00483 0.00391 1.88198 A9 2.13296 -0.00155 0.00264 -0.00745 -0.00458 2.12838 A10 2.27163 -0.00081 -0.00234 0.00331 0.00119 2.27282 A11 1.87807 0.00246 -0.00020 0.00483 0.00391 1.88198 A12 2.13296 -0.00155 0.00264 -0.00745 -0.00458 2.12838 A13 2.27163 -0.00081 -0.00234 0.00331 0.00119 2.27282 D1 -0.04543 0.00564 0.03091 0.04510 0.07436 0.02894 D2 -3.06197 -0.00374 -0.06130 -0.00858 -0.06525 -3.12722 D3 0.02805 -0.00339 -0.01909 -0.02770 -0.04602 -0.01797 D4 3.13821 -0.00047 -0.00583 -0.00690 -0.01248 3.12573 D5 3.02280 0.00601 0.08678 0.02803 0.11863 3.14143 D6 0.04543 -0.00564 -0.03091 -0.04510 -0.07436 -0.02894 D7 3.06197 0.00374 0.06130 0.00858 0.06525 3.12722 D8 -0.02805 0.00339 0.01909 0.02770 0.04602 0.01797 D9 -3.13821 0.00047 0.00583 0.00690 0.01248 -3.12573 D10 -3.02280 -0.00601 -0.08678 -0.02803 -0.11863 -3.14143 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.10680 -0.00322 -0.01460 -0.02277 -0.03714 3.13924 D13 3.10680 0.00322 0.01460 0.02277 0.03714 -3.13924 Item Value Threshold Converged? Maximum Force 0.020755 0.000450 NO RMS Force 0.007174 0.000300 NO Maximum Displacement 0.090619 0.001800 NO RMS Displacement 0.034458 0.001200 NO Predicted change in Energy=-3.247446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024666 -0.002440 -0.045582 2 8 0 0.119755 -0.192800 1.350318 3 6 0 1.470935 -0.002440 1.713485 4 6 0 2.265301 0.284756 0.461819 5 6 0 1.406295 0.284756 -0.582972 6 1 0 3.342589 0.453050 0.487898 7 1 0 1.588982 0.453050 -1.644978 8 8 0 -1.076695 -0.108795 -0.562678 9 8 0 1.765347 -0.108795 2.894040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412025 0.000000 3 C 2.277281 1.412025 0.000000 4 C 2.315249 2.370835 1.510023 0.000000 5 C 1.510023 2.370835 2.315249 1.352582 0.000000 6 H 3.391266 3.398169 2.283117 1.090667 2.219082 7 H 2.283117 3.398169 3.391266 2.219082 1.090667 8 O 1.221351 2.257899 3.417990 3.517586 2.514067 9 O 3.417990 2.257899 1.221351 2.514067 3.517586 6 7 8 9 6 H 0.000000 7 H 2.761214 0.000000 8 O 4.577058 2.931361 0.000000 9 O 2.931361 4.577058 4.475054 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003692 -0.131681 1.138641 2 8 0 -0.020618 -0.966379 0.000000 3 6 0 0.003692 -0.131681 -1.138641 4 6 0 0.004087 1.305817 -0.676291 5 6 0 0.004087 1.305817 0.676291 6 1 0 0.006273 2.138577 -1.380607 7 1 0 0.006273 2.138577 1.380607 8 8 0 0.003692 -0.664735 2.237527 9 8 0 0.003692 -0.664735 -2.237527 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3604271 2.4521172 1.7698849 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.3983732393 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 5.597799 Diff= 0.126D+01 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.553054 Diff=-0.815D+01 RMSDP= 0.941D-02. It= 3 PL= 0.192D-01 DiagD=F ESCF= -3.192615 Diff=-0.640D+00 RMSDP= 0.557D-02. It= 4 PL= 0.428D-02 DiagD=F ESCF= -3.339057 Diff=-0.146D+00 RMSDP= 0.974D-03. It= 5 PL= 0.190D-02 DiagD=F ESCF= -3.297029 Diff= 0.420D-01 RMSDP= 0.558D-03. It= 6 PL= 0.100D-02 DiagD=F ESCF= -3.298602 Diff=-0.157D-02 RMSDP= 0.662D-03. It= 7 PL= 0.531D-04 DiagD=F ESCF= -3.300126 Diff=-0.152D-02 RMSDP= 0.112D-03. It= 8 PL= 0.263D-04 DiagD=F ESCF= -3.299547 Diff= 0.579D-03 RMSDP= 0.780D-04. 3-point extrapolation. It= 9 PL= 0.138D-04 DiagD=F ESCF= -3.299576 Diff=-0.289D-04 RMSDP= 0.113D-03. It= 10 PL= 0.559D-04 DiagD=F ESCF= -3.299659 Diff=-0.834D-04 RMSDP= 0.134D-03. It= 11 PL= 0.265D-04 DiagD=F ESCF= -3.299528 Diff= 0.131D-03 RMSDP= 0.903D-04. It= 12 PL= 0.133D-04 DiagD=F ESCF= -3.299567 Diff=-0.386D-04 RMSDP= 0.123D-03. It= 13 PL= 0.435D-05 DiagD=F ESCF= -3.299617 Diff=-0.502D-04 RMSDP= 0.245D-04. 3-point extrapolation. It= 14 PL= 0.592D-05 DiagD=F ESCF= -3.299599 Diff= 0.176D-04 RMSDP= 0.173D-04. It= 15 PL= 0.837D-05 DiagD=F ESCF= -3.299609 Diff=-0.947D-05 RMSDP= 0.692D-04. It= 16 PL= 0.481D-05 DiagD=F ESCF= -3.299619 Diff=-0.103D-04 RMSDP= 0.222D-04. It= 17 PL= 0.271D-05 DiagD=F ESCF= -3.299600 Diff= 0.191D-04 RMSDP= 0.151D-04. 3-point extrapolation. It= 18 PL= 0.213D-05 DiagD=F ESCF= -3.299601 Diff=-0.107D-05 RMSDP= 0.257D-04. It= 19 PL= 0.713D-05 DiagD=F ESCF= -3.299603 Diff=-0.147D-05 RMSDP= 0.218D-04. It= 20 PL= 0.299D-05 DiagD=F ESCF= -3.299600 Diff= 0.249D-05 RMSDP= 0.149D-04. It= 21 PL= 0.207D-05 DiagD=F ESCF= -3.299601 Diff=-0.104D-05 RMSDP= 0.245D-04. 3-point extrapolation. It= 22 PL= 0.793D-06 DiagD=F ESCF= -3.299603 Diff=-0.185D-05 RMSDP= 0.281D-05. It= 23 PL= 0.107D-05 DiagD=F ESCF= -3.299602 Diff= 0.104D-05 RMSDP= 0.190D-05. It= 24 PL= 0.390D-06 DiagD=F ESCF= -3.299602 Diff=-0.138D-06 RMSDP= 0.217D-05. It= 25 PL= 0.191D-06 DiagD=F ESCF= -3.299602 Diff=-0.169D-07 RMSDP= 0.656D-06. 4-point extrapolation. It= 26 PL= 0.159D-06 DiagD=F ESCF= -3.299602 Diff= 0.302D-08 RMSDP= 0.460D-06. It= 27 PL= 0.149D-06 DiagD=F ESCF= -3.299602 Diff=-0.200D-08 RMSDP= 0.192D-05. It= 28 PL= 0.101D-06 DiagD=F ESCF= -3.299602 Diff=-0.974D-08 RMSDP= 0.407D-06. It= 29 PL= 0.646D-07 DiagD=F ESCF= -3.299602 Diff= 0.105D-07 RMSDP= 0.275D-06. 3-point extrapolation. It= 30 PL= 0.465D-07 DiagD=F ESCF= -3.299602 Diff=-0.341D-09 RMSDP= 0.435D-06. It= 31 PL= 0.162D-06 DiagD=F ESCF= -3.299602 Diff=-0.688D-09 RMSDP= 0.425D-06. It= 32 PL= 0.691D-07 DiagD=F ESCF= -3.299602 Diff= 0.112D-08 RMSDP= 0.291D-06. It= 33 PL= 0.470D-07 DiagD=F ESCF= -3.299602 Diff=-0.382D-09 RMSDP= 0.510D-06. It= 34 PL= 0.204D-07 DiagD=F ESCF= -3.299602 Diff=-0.792D-09 RMSDP= 0.451D-07. Energy= -0.121260518265 NIter= 35. Dipole moment= 0.016114 1.781941 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001153681 -0.001388676 -0.006075924 2 8 0.004152346 0.003211239 -0.003413972 3 6 0.006184334 -0.001388674 0.000042758 4 6 -0.011207632 -0.001020504 0.001553038 5 6 -0.003690535 -0.001020503 0.010695929 6 1 -0.000787030 -0.000352620 0.000767081 7 1 -0.000904767 -0.000352621 0.000623880 8 8 0.010437416 0.001156179 0.007497149 9 8 -0.005337813 0.001156179 -0.011689938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011689938 RMS 0.005139974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012686844 RMS 0.004646879 Search for a local minimum. Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1783396E-02 0.6953773E-02 0.2564645 Update second derivatives using D2CorL and points 3 4 Trust test= 6.97D-01 RLast= 2.52D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.25969254D-04. Quartic linear search produced a step of -0.23106. Iteration 1 RMS(Cart)= 0.01149620 RMS(Int)= 0.00045417 Iteration 2 RMS(Cart)= 0.00012602 RMS(Int)= 0.00043788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66834 -0.00694 -0.00662 -0.00184 -0.00850 2.65984 R2 2.85353 -0.01090 -0.00794 -0.01398 -0.02190 2.83163 R3 2.30802 -0.01269 -0.00570 -0.00236 -0.00805 2.29996 R4 2.66834 -0.00694 -0.00662 -0.00184 -0.00850 2.65984 R5 2.85353 -0.01090 -0.00794 -0.01398 -0.02190 2.83163 R6 2.30802 -0.01269 -0.00570 -0.00236 -0.00805 2.29996 R7 2.55601 -0.00787 0.00149 -0.01187 -0.01033 2.54568 R8 2.06106 -0.00081 0.00033 -0.00189 -0.00156 2.05950 R9 2.06106 -0.00081 0.00033 -0.00189 -0.00156 2.05950 A1 1.89214 0.00012 0.00004 -0.00065 -0.00010 1.89204 A2 2.05729 -0.00271 0.00524 -0.01676 -0.01057 2.04673 A3 2.33363 0.00261 -0.00727 0.01710 0.01079 2.34441 A4 1.87604 -0.00091 0.00157 -0.00295 -0.00191 1.87412 A5 1.89214 0.00012 0.00004 -0.00065 -0.00010 1.89204 A6 2.05729 -0.00271 0.00524 -0.01676 -0.01057 2.04673 A7 2.33363 0.00261 -0.00727 0.01710 0.01079 2.34441 A8 1.88198 0.00035 -0.00090 0.00236 0.00130 1.88328 A9 2.12838 -0.00101 0.00106 -0.00551 -0.00431 2.12407 A10 2.27282 0.00066 -0.00027 0.00312 0.00299 2.27581 A11 1.88198 0.00035 -0.00090 0.00236 0.00130 1.88328 A12 2.12838 -0.00101 0.00106 -0.00551 -0.00431 2.12407 A13 2.27282 0.00066 -0.00027 0.00312 0.00299 2.27581 D1 0.02894 -0.00101 -0.01718 -0.01392 -0.03080 -0.00186 D2 -3.12722 0.00014 0.01508 -0.03199 -0.01768 3.13829 D3 -0.01797 0.00061 0.01063 0.00859 0.01913 0.00116 D4 3.12573 0.00024 0.00288 0.01933 0.02217 -3.13528 D5 3.14143 -0.00072 -0.02741 0.03114 0.00311 -3.13864 D6 -0.02894 0.00101 0.01718 0.01392 0.03080 0.00186 D7 3.12722 -0.00014 -0.01508 0.03199 0.01768 -3.13829 D8 0.01797 -0.00061 -0.01063 -0.00859 -0.01913 -0.00116 D9 -3.12573 -0.00024 -0.00288 -0.01933 -0.02217 3.13528 D10 -3.14143 0.00072 0.02741 -0.03114 -0.00311 3.13864 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.13924 0.00041 0.00858 -0.01195 -0.00340 3.13584 D13 -3.13924 -0.00041 -0.00858 0.01195 0.00340 -3.13584 Item Value Threshold Converged? Maximum Force 0.012687 0.000450 NO RMS Force 0.004647 0.000300 NO Maximum Displacement 0.040823 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-5.446561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033784 -0.004777 -0.047351 2 8 0 0.123260 -0.171197 1.347437 3 6 0 1.474434 -0.004777 1.704882 4 6 0 2.260688 0.282520 0.462073 5 6 0 1.405153 0.282520 -0.578496 6 1 0 3.336470 0.454435 0.491920 7 1 0 1.583853 0.454435 -1.639752 8 8 0 -1.067778 -0.116409 -0.552729 9 8 0 1.757309 -0.116409 2.883366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407528 0.000000 3 C 2.268434 1.407528 0.000000 4 C 2.302424 2.357611 1.498435 0.000000 5 C 1.498435 2.357611 2.302424 1.347117 0.000000 6 H 3.377784 3.383496 2.269213 1.089840 2.214798 7 H 2.269213 3.383496 3.377784 2.214798 1.089840 8 O 1.217089 2.243256 3.401780 3.502521 2.505034 9 O 3.401780 2.243256 1.217089 2.505034 3.502521 6 7 8 9 6 H 0.000000 7 H 2.759654 0.000000 8 O 4.562296 2.922093 0.000000 9 O 2.922093 4.562296 4.448355 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000979 -0.125785 1.134217 2 8 0 0.006476 -0.959246 0.000000 3 6 0 0.000979 -0.125785 -1.134217 4 6 0 -0.005779 1.300067 -0.673559 5 6 0 -0.005779 1.300067 0.673559 6 1 0 -0.004937 2.130089 -1.379827 7 1 0 -0.004937 2.130089 1.379827 8 8 0 0.000979 -0.667350 2.224178 9 8 0 0.000979 -0.667350 -2.224178 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4073910 2.4791272 1.7875127 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0372725038 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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") RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.780996 Diff= 0.445D+00 RMSDP= 0.283D+00. It= 2 PL= 0.472D-01 DiagD=T ESCF= -2.737240 Diff=-0.752D+01 RMSDP= 0.809D-02. It= 3 PL= 0.173D-01 DiagD=F ESCF= -3.253564 Diff=-0.516D+00 RMSDP= 0.412D-02. It= 4 PL= 0.421D-02 DiagD=F ESCF= -3.344153 Diff=-0.906D-01 RMSDP= 0.478D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -3.314478 Diff= 0.297D-01 RMSDP= 0.206D-03. It= 6 PL= 0.826D-03 DiagD=F ESCF= -3.314736 Diff=-0.258D-03 RMSDP= 0.207D-03. It= 7 PL= 0.492D-04 DiagD=F ESCF= -3.314900 Diff=-0.164D-03 RMSDP= 0.180D-04. It= 8 PL= 0.269D-04 DiagD=F ESCF= -3.314823 Diff= 0.767D-04 RMSDP= 0.115D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -3.314824 Diff=-0.636D-06 RMSDP= 0.162D-04. It= 10 PL= 0.223D-05 DiagD=F ESCF= -3.314824 Diff=-0.846D-06 RMSDP= 0.241D-05. It= 11 PL= 0.117D-05 DiagD=F ESCF= -3.314824 Diff= 0.366D-06 RMSDP= 0.171D-05. 3-point extrapolation. It= 12 PL= 0.632D-06 DiagD=F ESCF= -3.314824 Diff=-0.138D-07 RMSDP= 0.254D-05. It= 13 PL= 0.233D-05 DiagD=F ESCF= -3.314824 Diff=-0.352D-07 RMSDP= 0.284D-05. It= 14 PL= 0.103D-05 DiagD=F ESCF= -3.314824 Diff= 0.561D-07 RMSDP= 0.193D-05. It= 15 PL= 0.599D-06 DiagD=F ESCF= -3.314824 Diff=-0.174D-07 RMSDP= 0.296D-05. 3-point extrapolation. It= 16 PL= 0.457D-07 DiagD=F ESCF= -3.314824 Diff=-0.277D-07 RMSDP= 0.423D-06. It= 17 PL= 0.373D-07 DiagD=F ESCF= -3.314824 Diff= 0.144D-07 RMSDP= 0.281D-06. It= 18 PL= 0.159D-07 DiagD=F ESCF= -3.314824 Diff=-0.249D-08 RMSDP= 0.355D-06. It= 19 PL= 0.150D-07 DiagD=F ESCF= -3.314824 Diff=-0.425D-09 RMSDP= 0.866D-07. Energy= -0.121819925318 NIter= 20. Dipole moment= -0.002901 1.789647 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248404 -0.000035527 -0.003254432 2 8 -0.000716995 -0.000188314 0.000589498 3 6 0.002951674 -0.000035527 0.001854037 4 6 0.000271501 0.000214013 0.001594320 5 6 -0.001511752 0.000214012 -0.000574612 6 1 0.000467990 -0.000163134 0.000168296 7 1 -0.000074643 -0.000163133 -0.000491697 8 8 0.000765316 0.000078805 0.001072890 9 8 -0.000904687 0.000078805 -0.000958301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254432 RMS 0.001131304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002494900 RMS 0.000712258 Search for a local minimum. Step number 5 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1951550E-04 0.3522452E-03 0.5540318E-01 Update second derivatives using D2CorL and points 4 5 Trust test= 1.03D+00 RLast= 7.84D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.23831216D-05. Quartic linear search produced a step of 0.01117. Iteration 1 RMS(Cart)= 0.00393619 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002093 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 0.00135 -0.00009 0.00373 0.00363 2.66347 R2 2.83163 -0.00030 -0.00024 -0.00214 -0.00238 2.82925 R3 2.29996 -0.00115 -0.00009 -0.00213 -0.00222 2.29774 R4 2.65984 0.00135 -0.00009 0.00373 0.00363 2.66347 R5 2.83163 -0.00030 -0.00024 -0.00214 -0.00238 2.82925 R6 2.29996 -0.00115 -0.00009 -0.00213 -0.00222 2.29774 R7 2.54568 0.00249 -0.00012 0.00469 0.00459 2.55027 R8 2.05950 0.00044 -0.00002 0.00145 0.00144 2.06094 R9 2.05950 0.00044 -0.00002 0.00145 0.00144 2.06094 A1 1.89204 -0.00065 0.00000 -0.00347 -0.00347 1.88858 A2 2.04673 -0.00042 -0.00012 -0.00289 -0.00301 2.04372 A3 2.34441 0.00107 0.00012 0.00635 0.00647 2.35089 A4 1.87412 0.00085 -0.00002 0.00376 0.00374 1.87786 A5 1.89204 -0.00065 0.00000 -0.00347 -0.00347 1.88858 A6 2.04673 -0.00042 -0.00012 -0.00289 -0.00301 2.04372 A7 2.34441 0.00107 0.00012 0.00635 0.00647 2.35089 A8 1.88328 0.00022 0.00001 0.00159 0.00160 1.88488 A9 2.12407 -0.00030 -0.00005 -0.00258 -0.00266 2.12142 A10 2.27581 0.00008 0.00003 0.00105 0.00106 2.27687 A11 1.88328 0.00022 0.00001 0.00159 0.00160 1.88488 A12 2.12407 -0.00030 -0.00005 -0.00258 -0.00266 2.12142 A13 2.27581 0.00008 0.00003 0.00105 0.00106 2.27687 D1 -0.00186 -0.00008 -0.00034 0.00329 0.00295 0.00109 D2 3.13829 0.00005 -0.00020 0.00538 0.00517 -3.13972 D3 0.00116 0.00005 0.00021 -0.00205 -0.00184 -0.00068 D4 -3.13528 -0.00014 0.00025 -0.01205 -0.01179 3.13611 D5 -3.13864 -0.00011 0.00003 -0.00463 -0.00460 3.13994 D6 0.00186 0.00008 0.00034 -0.00329 -0.00295 -0.00109 D7 -3.13829 -0.00005 0.00020 -0.00538 -0.00517 3.13972 D8 -0.00116 -0.00005 -0.00021 0.00205 0.00184 0.00068 D9 3.13528 0.00014 -0.00025 0.01205 0.01179 -3.13611 D10 3.13864 0.00011 -0.00003 0.00463 0.00460 -3.13994 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.13584 0.00021 -0.00004 0.01116 0.01114 -3.13621 D13 -3.13584 -0.00021 0.00004 -0.01116 -0.01114 3.13621 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.008659 0.001800 NO RMS Displacement 0.003934 0.001200 NO Predicted change in Energy=-3.218565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033266 -0.004743 -0.050944 2 8 0 0.126229 -0.175780 1.344996 3 6 0 1.477859 -0.004743 1.706084 4 6 0 2.260788 0.286288 0.463562 5 6 0 1.403712 0.286288 -0.578882 6 1 0 3.338377 0.451521 0.493699 7 1 0 1.582477 0.451521 -1.641967 8 8 0 -1.069931 -0.115006 -0.550186 9 8 0 1.754398 -0.115006 2.884988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409448 0.000000 3 C 2.274642 1.409448 0.000000 4 C 2.304618 2.355159 1.497177 0.000000 5 C 1.497177 2.355159 2.304618 1.349544 0.000000 6 H 3.380617 3.381732 2.267065 1.090601 2.218257 7 H 2.267065 3.381732 3.380617 2.218257 1.090601 8 O 1.215913 2.241920 3.405018 3.504627 2.506146 9 O 3.405018 2.241920 1.215913 2.506146 3.504627 6 7 8 9 6 H 0.000000 7 H 2.764825 0.000000 8 O 4.565505 2.923731 0.000000 9 O 2.923731 4.565505 4.447162 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000458 -0.123868 1.137321 2 8 0 -0.003544 -0.956355 0.000000 3 6 0 -0.000458 -0.123868 -1.137321 4 6 0 0.003269 1.300060 -0.674772 5 6 0 0.003269 1.300060 0.674772 6 1 0 0.000973 2.129909 -1.382413 7 1 0 0.000973 2.129909 1.382413 8 8 0 -0.000458 -0.670205 2.223581 9 8 0 -0.000458 -0.670205 -2.223581 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4058434 2.4774519 1.7865194 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0138645017 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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") RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.858188 Diff= 0.522D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.730122 Diff=-0.759D+01 RMSDP= 0.814D-02. It= 3 PL= 0.174D-01 DiagD=F ESCF= -3.253302 Diff=-0.523D+00 RMSDP= 0.415D-02. It= 4 PL= 0.422D-02 DiagD=F ESCF= -3.345402 Diff=-0.921D-01 RMSDP= 0.471D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -3.315010 Diff= 0.304D-01 RMSDP= 0.197D-03. It= 6 PL= 0.834D-03 DiagD=F ESCF= -3.315252 Diff=-0.241D-03 RMSDP= 0.191D-03. It= 7 PL= 0.484D-04 DiagD=F ESCF= -3.315394 Diff=-0.142D-03 RMSDP= 0.123D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315326 Diff= 0.682D-04 RMSDP= 0.672D-05. It= 9 PL= 0.143D-04 DiagD=F ESCF= -3.315326 Diff=-0.233D-06 RMSDP= 0.868D-05. It= 10 PL= 0.211D-05 DiagD=F ESCF= -3.315326 Diff=-0.251D-06 RMSDP= 0.117D-05. It= 11 PL= 0.109D-05 DiagD=F ESCF= -3.315326 Diff= 0.113D-06 RMSDP= 0.817D-06. 3-point extrapolation. It= 12 PL= 0.581D-06 DiagD=F ESCF= -3.315326 Diff=-0.316D-08 RMSDP= 0.120D-05. It= 13 PL= 0.215D-05 DiagD=F ESCF= -3.315326 Diff=-0.852D-08 RMSDP= 0.137D-05. It= 14 PL= 0.973D-06 DiagD=F ESCF= -3.315326 Diff= 0.135D-07 RMSDP= 0.930D-06. It= 15 PL= 0.552D-06 DiagD=F ESCF= -3.315326 Diff=-0.408D-08 RMSDP= 0.142D-05. It= 16 PL= 0.416D-07 DiagD=F ESCF= -3.315326 Diff=-0.641D-08 RMSDP= 0.205D-06. 4-point extrapolation. It= 17 PL= 0.172D-07 DiagD=F ESCF= -3.315326 Diff= 0.284D-08 RMSDP= 0.146D-06. It= 18 PL= 0.104D-07 DiagD=F ESCF= -3.315326 Diff= 0.268D-09 RMSDP= 0.200D-06. It= 19 PL= 0.982D-08 DiagD=F ESCF= -3.315326 Diff=-0.488D-09 RMSDP= 0.388D-07. Energy= -0.121838382390 NIter= 20. Dipole moment= 0.000298 1.799083 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395026 0.000307162 0.000899065 2 8 -0.000373444 -0.000105409 0.000307038 3 6 -0.000612397 0.000307163 -0.001542526 4 6 -0.000426246 -0.000274774 -0.001019274 5 6 0.000917636 -0.000274775 0.000615262 6 1 -0.000132293 0.000202705 -0.000179801 7 1 0.000150832 0.000202705 0.000164559 8 8 -0.001037781 -0.000182389 -0.000325443 9 8 0.000118666 -0.000182389 0.001081122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542526 RMS 0.000642586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001422030 RMS 0.000412540 Search for a local minimum. Step number 6 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2734707E-04 0.7394577E-04 0.3698260 Update second derivatives using D2CorL and points 5 6 Trust test= 5.73D-01 RLast= 2.97D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 6.92613984D-07. Quartic linear search produced a step of -0.29920. Iteration 1 RMS(Cart)= 0.00158893 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66347 -0.00028 -0.00109 0.00058 -0.00050 2.66297 R2 2.82925 0.00025 0.00071 -0.00014 0.00057 2.82983 R3 2.29774 0.00109 0.00066 0.00023 0.00089 2.29864 R4 2.66347 -0.00028 -0.00109 0.00058 -0.00050 2.66297 R5 2.82925 0.00025 0.00071 -0.00014 0.00057 2.82983 R6 2.29774 0.00109 0.00066 0.00023 0.00089 2.29864 R7 2.55027 -0.00142 -0.00137 -0.00023 -0.00160 2.54867 R8 2.06094 -0.00010 -0.00043 0.00023 -0.00020 2.06074 R9 2.06094 -0.00010 -0.00043 0.00023 -0.00020 2.06074 A1 1.88858 0.00036 0.00104 0.00004 0.00108 1.88965 A2 2.04372 -0.00035 0.00090 -0.00171 -0.00081 2.04291 A3 2.35089 -0.00002 -0.00194 0.00167 -0.00027 2.35062 A4 1.87786 -0.00065 -0.00112 -0.00034 -0.00146 1.87640 A5 1.88858 0.00036 0.00104 0.00004 0.00108 1.88965 A6 2.04372 -0.00035 0.00090 -0.00171 -0.00081 2.04291 A7 2.35089 -0.00002 -0.00194 0.00167 -0.00027 2.35062 A8 1.88488 -0.00004 -0.00048 0.00013 -0.00035 1.88454 A9 2.12142 0.00023 0.00079 0.00027 0.00107 2.12248 A10 2.27687 -0.00019 -0.00032 -0.00039 -0.00071 2.27617 A11 1.88488 -0.00004 -0.00048 0.00013 -0.00035 1.88454 A12 2.12142 0.00023 0.00079 0.00027 0.00107 2.12248 A13 2.27687 -0.00019 -0.00032 -0.00039 -0.00071 2.27617 D1 0.00109 0.00007 -0.00088 -0.00004 -0.00092 0.00017 D2 -3.13972 -0.00003 -0.00155 0.00000 -0.00155 -3.14127 D3 -0.00068 -0.00004 0.00055 0.00002 0.00057 -0.00010 D4 3.13611 0.00013 0.00353 0.00231 0.00584 -3.14124 D5 3.13994 0.00007 0.00138 -0.00003 0.00135 3.14129 D6 -0.00109 -0.00007 0.00088 0.00004 0.00092 -0.00017 D7 3.13972 0.00003 0.00155 0.00000 0.00155 3.14127 D8 0.00068 0.00004 -0.00055 -0.00002 -0.00057 0.00010 D9 -3.13611 -0.00013 -0.00353 -0.00231 -0.00584 3.14124 D10 -3.13994 -0.00007 -0.00138 0.00003 -0.00135 -3.14129 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.13621 -0.00019 -0.00333 -0.00256 -0.00590 3.14108 D13 3.13621 0.00019 0.00333 0.00256 0.00590 -3.14108 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-5.883317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033678 -0.004811 -0.050219 2 8 0 0.125298 -0.174051 1.345761 3 6 0 1.477227 -0.004811 1.705540 4 6 0 2.261072 0.284289 0.462781 5 6 0 1.404534 0.284289 -0.579010 6 1 0 3.337991 0.453221 0.492621 7 1 0 1.583460 0.453221 -1.641380 8 8 0 -1.069927 -0.115503 -0.549618 9 8 0 1.753842 -0.115503 2.884874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409183 0.000000 3 C 2.272999 1.409183 0.000000 4 C 2.303917 2.356112 1.497479 0.000000 5 C 1.497479 2.356112 2.303917 1.348698 0.000000 6 H 3.379786 3.382708 2.267909 1.090496 2.217023 7 H 2.267909 3.382708 3.379786 2.217023 1.090496 8 O 1.216387 2.241529 3.403819 3.504332 2.506722 9 O 3.403819 2.241529 1.216387 2.506722 3.504332 6 7 8 9 6 H 0.000000 7 H 2.762669 0.000000 8 O 4.565025 2.925039 0.000000 9 O 2.925039 4.565025 4.446280 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 -0.123808 1.136499 2 8 0 -0.000674 -0.956974 0.000000 3 6 0 -0.000137 -0.123808 -1.136499 4 6 0 0.000542 1.300573 -0.674349 5 6 0 0.000542 1.300573 0.674349 6 1 0 0.001363 2.130845 -1.381335 7 1 0 0.001363 2.130845 1.381335 8 8 0 -0.000137 -0.670442 2.223140 9 8 0 -0.000137 -0.670442 -2.223140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4003151 2.4789996 1.7868923 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0158936322 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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") RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.854179 Diff= 0.518D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.729768 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253403 Diff=-0.524D+00 RMSDP= 0.416D-02. It= 4 PL= 0.419D-02 DiagD=F ESCF= -3.345767 Diff=-0.924D-01 RMSDP= 0.468D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315185 Diff= 0.306D-01 RMSDP= 0.194D-03. It= 6 PL= 0.831D-03 DiagD=F ESCF= -3.315422 Diff=-0.236D-03 RMSDP= 0.186D-03. It= 7 PL= 0.469D-04 DiagD=F ESCF= -3.315558 Diff=-0.136D-03 RMSDP= 0.103D-04. It= 8 PL= 0.238D-04 DiagD=F ESCF= -3.315492 Diff= 0.655D-04 RMSDP= 0.488D-05. It= 9 PL= 0.132D-04 DiagD=F ESCF= -3.315492 Diff=-0.132D-06 RMSDP= 0.551D-05. It= 10 PL= 0.209D-05 DiagD=F ESCF= -3.315492 Diff=-0.106D-06 RMSDP= 0.490D-06. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315492 Diff= 0.520D-07 RMSDP= 0.307D-06. It= 12 PL= 0.573D-06 DiagD=F ESCF= -3.315492 Diff=-0.464D-09 RMSDP= 0.432D-06. It= 13 PL= 0.556D-07 DiagD=F ESCF= -3.315492 Diff=-0.619D-09 RMSDP= 0.669D-07. Energy= -0.121844483233 NIter= 14. Dipole moment= 0.000957 1.800325 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217617 0.000032806 -0.000006920 2 8 -0.000063755 -0.000015564 0.000052420 3 6 0.000048861 0.000032804 -0.000212175 4 6 -0.000054547 0.000016599 0.000007344 5 6 -0.000017751 0.000016600 0.000052097 6 1 -0.000012696 -0.000011849 -0.000060770 7 1 0.000057169 -0.000011848 0.000024205 8 8 -0.000177705 -0.000029773 -0.000037878 9 8 0.000002806 -0.000029774 0.000181675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217617 RMS 0.000083092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179489 RMS 0.000053656 Search for a local minimum. Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4314793E-06 0.4118447E-05 0.1047675 Update second derivatives using D2CorL and points 6 7 Trust test= 1.04D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 5.82274616D-08. Quartic linear search produced a step of 0.03552. Iteration 1 RMS(Cart)= 0.00038175 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 0.00003 -0.00002 0.00009 0.00007 2.66304 R2 2.82983 -0.00002 0.00002 -0.00015 -0.00013 2.82969 R3 2.29864 0.00018 0.00003 0.00019 0.00022 2.29886 R4 2.66297 0.00003 -0.00002 0.00009 0.00007 2.66304 R5 2.82983 -0.00002 0.00002 -0.00015 -0.00013 2.82969 R6 2.29864 0.00018 0.00003 0.00019 0.00022 2.29886 R7 2.54867 -0.00008 -0.00006 -0.00013 -0.00018 2.54849 R8 2.06074 -0.00002 -0.00001 -0.00004 -0.00005 2.06069 R9 2.06074 -0.00002 -0.00001 -0.00004 -0.00005 2.06069 A1 1.88965 0.00000 0.00004 -0.00003 0.00000 1.88966 A2 2.04291 -0.00005 -0.00003 -0.00021 -0.00024 2.04267 A3 2.35062 0.00005 -0.00001 0.00025 0.00024 2.35086 A4 1.87640 -0.00003 -0.00005 -0.00004 -0.00009 1.87631 A5 1.88965 0.00000 0.00004 -0.00003 0.00000 1.88966 A6 2.04291 -0.00005 -0.00003 -0.00021 -0.00024 2.04267 A7 2.35062 0.00005 -0.00001 0.00025 0.00024 2.35086 A8 1.88454 0.00002 -0.00001 0.00006 0.00004 1.88458 A9 2.12248 0.00005 0.00004 0.00035 0.00039 2.12287 A10 2.27617 -0.00007 -0.00003 -0.00040 -0.00043 2.27574 A11 1.88454 0.00002 -0.00001 0.00006 0.00004 1.88458 A12 2.12248 0.00005 0.00004 0.00035 0.00039 2.12287 A13 2.27617 -0.00007 -0.00003 -0.00040 -0.00043 2.27574 D1 0.00017 0.00000 -0.00003 -0.00022 -0.00025 -0.00008 D2 -3.14127 -0.00001 -0.00005 -0.00049 -0.00055 3.14137 D3 -0.00010 0.00000 0.00002 0.00013 0.00016 0.00005 D4 -3.14124 -0.00001 0.00021 -0.00090 -0.00070 3.14125 D5 3.14129 0.00001 0.00005 0.00048 0.00053 -3.14137 D6 -0.00017 0.00000 0.00003 0.00022 0.00025 0.00008 D7 3.14127 0.00001 0.00005 0.00049 0.00055 -3.14137 D8 0.00010 0.00000 -0.00002 -0.00013 -0.00016 -0.00005 D9 3.14124 0.00001 -0.00021 0.00090 0.00070 -3.14125 D10 -3.14129 -0.00001 -0.00005 -0.00048 -0.00053 3.14137 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14108 0.00002 -0.00021 0.00116 0.00095 -3.14115 D13 -3.14108 -0.00002 0.00021 -0.00116 -0.00095 3.14115 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.584460D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2164 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2164 -DE/DX = 0.0002 ! ! R7 R(4,5) 1.3487 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2691 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.0503 -DE/DX = 0.0 ! ! A3 A(5,1,8) 134.6807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.5099 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.2691 -DE/DX = 0.0 ! ! A6 A(2,3,9) 117.0503 -DE/DX = 0.0 ! ! A7 A(4,3,9) 134.6807 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.976 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6093 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 130.4147 -DE/DX = -0.0001 ! ! A11 A(1,5,4) 107.976 -DE/DX = 0.0 ! ! A12 A(1,5,7) 121.6093 -DE/DX = 0.0001 ! ! A13 A(4,5,7) 130.4147 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0096 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 180.0186 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.006 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 180.0202 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) -180.0173 -DE/DX = 0.0 ! ! D6 D(1,2,3,4) -0.0096 -DE/DX = 0.0 ! ! D7 D(1,2,3,9) -180.0186 -DE/DX = 0.0 ! ! D8 D(2,3,4,5) 0.006 -DE/DX = 0.0 ! ! D9 D(2,3,4,6) -180.0202 -DE/DX = 0.0 ! ! D10 D(9,3,4,5) 180.0173 -DE/DX = 0.0 ! ! D11 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -180.0293 -DE/DX = 0.0 ! ! D13 D(6,4,5,1) 180.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033678 -0.004811 -0.050219 2 8 0 0.125298 -0.174051 1.345761 3 6 0 1.477227 -0.004811 1.705540 4 6 0 2.261072 0.284289 0.462781 5 6 0 1.404534 0.284289 -0.579010 6 1 0 3.337991 0.453221 0.492621 7 1 0 1.583460 0.453221 -1.641380 8 8 0 -1.069927 -0.115503 -0.549618 9 8 0 1.753842 -0.115503 2.884874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409183 0.000000 3 C 2.272999 1.409183 0.000000 4 C 2.303917 2.356112 1.497479 0.000000 5 C 1.497479 2.356112 2.303917 1.348698 0.000000 6 H 3.379786 3.382708 2.267909 1.090496 2.217023 7 H 2.267909 3.382708 3.379786 2.217023 1.090496 8 O 1.216387 2.241529 3.403819 3.504332 2.506722 9 O 3.403819 2.241529 1.216387 2.506722 3.504332 6 7 8 9 6 H 0.000000 7 H 2.762669 0.000000 8 O 4.565025 2.925039 0.000000 9 O 2.925039 4.565025 4.446280 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 -0.123808 1.136499 2 8 0 -0.000674 -0.956974 0.000000 3 6 0 -0.000137 -0.123808 -1.136499 4 6 0 0.000542 1.300573 -0.674349 5 6 0 0.000542 1.300573 0.674349 6 1 0 0.001363 2.130845 -1.381335 7 1 0 0.001363 2.130845 1.381335 8 8 0 -0.000137 -0.670442 2.223140 9 8 0 -0.000137 -0.670442 -2.223140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4003151 2.4789996 1.7868923 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56169 -1.46456 -1.39463 -1.28142 -0.99104 Alpha occ. eigenvalues -- -0.85094 -0.84146 -0.69443 -0.65614 -0.65405 Alpha occ. eigenvalues -- -0.61333 -0.57421 -0.56927 -0.56438 -0.47704 Alpha occ. eigenvalues -- -0.45213 -0.44345 -0.44184 Alpha virt. eigenvalues -- -0.05946 0.03456 0.03507 0.04416 0.06288 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12560 0.13333 0.17669 Alpha virt. eigenvalues -- 0.20776 0.21030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687695 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687695 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153143 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809160 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809160 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.223866 Mulliken atomic charges: 1 1 C 0.312305 2 O -0.252273 3 C 0.312305 4 C -0.153143 5 C -0.153143 6 H 0.190840 7 H 0.190840 8 O -0.223866 9 O -0.223866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.312305 2 O -0.252273 3 C 0.312305 4 C 0.037697 5 C 0.037697 6 H 0.000000 7 H 0.000000 8 O -0.223866 9 O -0.223866 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,5,B6,4,A5,3,D4,0 O,1,B7,2,A6,3,D5,0 O,3,B8,2,A7,1,D6,0 Variables: B1=1.40918263 B2=1.40918263 B3=1.49747919 B4=1.3486982 B5=1.09049638 B6=1.09049638 B7=1.21638671 B8=1.21638671 A1=107.50985586 A2=108.26905641 A3=107.97601518 A4=121.6092732 A5=130.41470526 A6=117.05028001 A7=117.05028001 D1=-0.00960726 D2=0.0059717 D3=179.9798009 D4=179.97072632 D5=-179.98136454 D6=179.98136454 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H2O3|PCUSER|15-Feb-2011|0||# opt am1 geom =connectivity||maleic_anhydride||0,1|C,0.0336779551,-0.0048106338,-0.0 502187369|O,0.1252978414,-0.174050685,1.3457609543|C,1.4772269537,-0.0 04810633,1.705540299|C,2.2610724864,0.2842889148,0.4627806453|C,1.4045 335606,0.2842889143,-0.5790100803|H,3.3379912209,0.4532207407,0.492620 8926|H,1.5834595188,0.4532207397,-1.6413800265|O,-1.0699270868,-0.1155 027782,-0.5496181733|O,1.7538418389,-0.1155027767,2.8848740478||Versio n=IA32W-G03RevE.01|State=1-A'|HF=-0.1218445|RMSD=0.000e+000|RMSF=8.309 e-005|Thermal=0.|Dipole=1.361686,0.365499,-1.1195503|PG=CS [SG(O1),X(C 4H2O2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 12:17:31 2011.