Entering Link 1 = C:\G03W\l1.exe PID= 2844. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 23-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_mal eic_am1.chk --------------------------------- # opt freq ram1 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=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=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 opt freq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67375 1.2555 -0.00003 C -0.67375 1.2555 0.00008 H 1.34991 2.11359 -0.00011 H -1.34991 2.11359 0.00007 C 1.19986 -0.14347 -0.00003 O 2.37925 -0.47987 -0.00004 C -1.19986 -0.14347 0.00003 O -2.37925 -0.47986 -0.00009 O 0. -1.07279 0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3475 estimate D2E/DX2 ! ! R2 R(1,3) 1.0925 estimate D2E/DX2 ! ! R3 R(1,5) 1.4946 estimate D2E/DX2 ! ! R4 R(2,4) 1.0925 estimate D2E/DX2 ! ! R5 R(2,7) 1.4946 estimate D2E/DX2 ! ! R6 R(5,6) 1.2264 estimate D2E/DX2 ! ! R7 R(5,9) 1.5177 estimate D2E/DX2 ! ! R8 R(7,8) 1.2264 estimate D2E/DX2 ! ! R9 R(7,9) 1.5177 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.2373 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.6098 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.1529 estimate D2E/DX2 ! ! A4 A(1,2,4) 128.2375 estimate D2E/DX2 ! ! A5 A(1,2,7) 110.6099 estimate D2E/DX2 ! ! A6 A(4,2,7) 121.1526 estimate D2E/DX2 ! ! A7 A(1,5,6) 126.5294 estimate D2E/DX2 ! ! A8 A(1,5,9) 107.1487 estimate D2E/DX2 ! ! A9 A(6,5,9) 126.3218 estimate D2E/DX2 ! ! A10 A(2,7,8) 126.5293 estimate D2E/DX2 ! ! A11 A(2,7,9) 107.1487 estimate D2E/DX2 ! ! A12 A(8,7,9) 126.3219 estimate D2E/DX2 ! ! A13 A(5,9,7) 104.4829 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0031 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 179.9945 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -179.9975 estimate D2E/DX2 ! ! D4 D(2,1,5,6) -179.9954 estimate D2E/DX2 ! ! D5 D(2,1,5,9) 0.0011 estimate D2E/DX2 ! ! D6 D(3,1,5,6) 0.0041 estimate D2E/DX2 ! ! D7 D(1,2,7,8) -179.9887 estimate D2E/DX2 ! ! D8 D(1,2,7,9) 0.0086 estimate D2E/DX2 ! ! D9 D(4,2,7,8) 0.0034 estimate D2E/DX2 ! ! D10 D(1,5,9,7) 0.004 estimate D2E/DX2 ! ! D11 D(6,5,9,7) -179.9994 estimate D2E/DX2 ! ! D12 D(2,7,9,5) -0.0073 estimate D2E/DX2 ! ! D13 D(8,7,9,5) 179.99 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 0.673753 1.255500 -0.000030 2 6 0 -0.673749 1.255500 0.000083 3 1 0 1.349910 2.113593 -0.000107 4 1 0 -1.349910 2.113592 0.000074 5 6 0 1.199865 -0.143473 -0.000028 6 8 0 2.379251 -0.479866 -0.000036 7 6 0 -1.199865 -0.143473 0.000027 8 8 0 -2.379251 -0.479863 -0.000092 9 8 0 -0.000002 -1.072795 0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347502 0.000000 3 H 1.092481 2.198072 0.000000 4 H 2.198074 1.092480 2.699820 0.000000 5 C 1.494630 2.338280 2.262048 3.405244 0.000000 6 O 2.433150 3.511739 2.790265 4.542319 1.226423 7 C 2.338283 1.494632 3.405246 2.262047 2.399730 8 O 3.511740 2.433151 4.542319 2.790260 3.594890 9 O 2.423819 2.423818 3.460539 3.460536 1.517669 6 7 8 9 6 O 0.000000 7 C 3.594890 0.000000 8 O 4.758502 1.226422 0.000000 9 O 2.452021 1.517666 2.452019 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673752 -1.229274 0.000027 2 6 0 -0.673750 -1.229274 -0.000086 3 1 0 1.349910 -2.087367 0.000104 4 1 0 -1.349910 -2.087365 -0.000077 5 6 0 1.199865 0.169699 0.000025 6 8 0 2.379251 0.506092 0.000034 7 6 0 -1.199865 0.169700 -0.000030 8 8 0 -2.379251 0.506090 0.000089 9 8 0 -0.000002 1.099021 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9155150 2.1953051 1.6663336 Standard basis: VSTO-3G (5D, 7F) There are 30 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 135.2109499522 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 16.816234 Diff= 0.125D+02 RMSDP= 0.283D+00. It= 2 PL= 0.151D+00 DiagD=T ESCF= -0.780781 Diff=-0.176D+02 RMSDP= 0.151D-01. It= 3 PL= 0.603D-01 DiagD=T ESCF= -2.254955 Diff=-0.147D+01 RMSDP= 0.873D-02. It= 4 PL= 0.125D-01 DiagD=F ESCF= -2.610013 Diff=-0.355D+00 RMSDP= 0.123D-02. It= 5 PL= 0.597D-02 DiagD=F ESCF= -2.488167 Diff= 0.122D+00 RMSDP= 0.504D-03. It= 6 PL= 0.363D-02 DiagD=F ESCF= -2.489514 Diff=-0.135D-02 RMSDP= 0.539D-03. It= 7 PL= 0.267D-03 DiagD=F ESCF= -2.490482 Diff=-0.968D-03 RMSDP= 0.313D-04. It= 8 PL= 0.983D-04 DiagD=F ESCF= -2.489985 Diff= 0.496D-03 RMSDP= 0.122D-04. It= 9 PL= 0.473D-04 DiagD=F ESCF= -2.489986 Diff=-0.846D-06 RMSDP= 0.134D-04. It= 10 PL= 0.671D-05 DiagD=F ESCF= -2.489987 Diff=-0.641D-06 RMSDP= 0.106D-05. It= 11 PL= 0.290D-05 DiagD=F ESCF= -2.489987 Diff= 0.326D-06 RMSDP= 0.424D-06. It= 12 PL= 0.181D-05 DiagD=F ESCF= -2.489987 Diff=-0.960D-09 RMSDP= 0.447D-06. It= 13 PL= 0.282D-06 DiagD=F ESCF= -2.489987 Diff=-0.695D-09 RMSDP= 0.380D-07. Energy= -0.091507113775 NIter= 14. Dipole moment= 0.000004 -1.583211 0.000008 ********************************************************************** 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 -- -1.50600 -1.45707 -1.37811 -1.26034 -0.98601 Alpha occ. eigenvalues -- -0.84444 -0.81057 -0.68824 -0.64789 -0.62746 Alpha occ. eigenvalues -- -0.61910 -0.56916 -0.56530 -0.56346 -0.47649 Alpha occ. eigenvalues -- -0.44447 -0.44441 -0.43949 Alpha virt. eigenvalues -- -0.05956 0.02377 0.02431 0.03588 0.05903 Alpha virt. eigenvalues -- 0.08111 0.12201 0.12541 0.13655 0.15408 Alpha virt. eigenvalues -- 0.20136 0.20451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.812783 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.812783 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.673517 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.218967 7 C 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 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.673518 0.000000 0.000000 8 O 0.000000 6.218968 0.000000 9 O 0.000000 0.000000 6.267676 Mulliken atomic charges: 1 1 C -0.160895 2 C -0.160894 3 H 0.187217 4 H 0.187217 5 C 0.326483 6 O -0.218967 7 C 0.326482 8 O -0.218968 9 O -0.267676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026323 2 C 0.026323 3 H 0.000000 4 H 0.000000 5 C 0.326483 6 O -0.218967 7 C 0.326482 8 O -0.218968 9 O -0.267676 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010114108 -0.005549798 0.000002473 2 6 0.010112881 -0.005550526 -0.000011816 3 1 0.001399772 -0.001023275 0.000001219 4 1 -0.001399518 -0.001023025 0.000003629 5 6 -0.034259057 -0.015856504 0.000008948 6 8 -0.038897493 -0.015263303 -0.000000590 7 6 0.034261327 -0.015854868 0.000003137 8 8 0.038895852 -0.015263788 0.000004765 9 8 0.000000344 0.075385088 -0.000011766 ------------------------------------------------------------------- Cartesian Forces: Max 0.075385088 RMS 0.021341386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076727276 RMS 0.023255422 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= 1.06990890D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09836917 RMS(Int)= 0.01017504 Iteration 2 RMS(Cart)= 0.01286860 RMS(Int)= 0.00025800 Iteration 3 RMS(Cart)= 0.00003676 RMS(Int)= 0.00025636 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54641 -0.01402 0.00000 -0.02386 -0.02428 2.52213 R2 2.06449 0.00006 0.00000 -0.00127 -0.00127 2.06322 R3 2.82444 -0.00802 0.00000 -0.02602 -0.02614 2.79830 R4 2.06449 0.00006 0.00000 -0.00127 -0.00127 2.06322 R5 2.82444 -0.00802 0.00000 -0.02602 -0.02615 2.79830 R6 2.31760 -0.03322 0.00000 -0.03358 -0.03358 2.28402 R7 2.86798 -0.07673 0.00000 -0.23915 -0.23882 2.62916 R8 2.31760 -0.03322 0.00000 -0.03358 -0.03358 2.28402 R9 2.86797 -0.07673 0.00000 -0.23915 -0.23882 2.62916 A1 2.23816 0.00959 0.00000 0.03588 0.03617 2.27433 A2 1.93051 -0.01561 0.00000 -0.05228 -0.05287 1.87763 A3 2.11452 0.00601 0.00000 0.01641 0.01670 2.13122 A4 2.23817 0.00959 0.00000 0.03587 0.03617 2.27433 A5 1.93051 -0.01561 0.00000 -0.05229 -0.05287 1.87763 A6 2.11451 0.00601 0.00000 0.01641 0.01671 2.13122 A7 2.20836 0.02430 0.00000 0.08404 0.08396 2.29232 A8 1.87010 0.01015 0.00000 0.03534 0.03549 1.90558 A9 2.20473 -0.03445 0.00000 -0.11938 -0.11945 2.08528 A10 2.20835 0.02429 0.00000 0.08404 0.08396 2.29232 A11 1.87010 0.01015 0.00000 0.03534 0.03549 1.90559 A12 2.20473 -0.03445 0.00000 -0.11938 -0.11945 2.08528 A13 1.82357 0.01090 0.00000 0.03389 0.03477 1.85834 D1 0.00005 0.00000 0.00000 -0.00012 -0.00013 -0.00007 D2 3.14150 0.00000 0.00000 0.00009 0.00008 3.14158 D3 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D4 -3.14151 0.00000 0.00000 -0.00017 -0.00018 3.14149 D5 0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 D6 0.00007 0.00000 0.00000 -0.00014 -0.00015 -0.00008 D7 -3.14140 0.00000 0.00000 -0.00011 -0.00011 -3.14150 D8 0.00015 0.00000 0.00000 -0.00022 -0.00021 -0.00007 D9 0.00006 0.00000 0.00000 0.00009 0.00009 0.00015 D10 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D11 -3.14158 0.00000 0.00000 0.00005 0.00003 -3.14155 D12 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00009 D13 3.14142 0.00000 0.00000 0.00012 0.00013 3.14154 Item Value Threshold Converged? Maximum Force 0.076727 0.000450 NO RMS Force 0.023255 0.000300 NO Maximum Displacement 0.299418 0.001800 NO RMS Displacement 0.109086 0.001200 NO Predicted change in Energy=-2.996244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667328 1.290929 -0.000003 2 6 0 -0.667327 1.290930 0.000001 3 1 0 1.373639 2.123498 -0.000043 4 1 0 -1.373638 2.123497 0.000027 5 6 0 1.114596 -0.120704 0.000021 6 8 0 2.220806 -0.607672 -0.000065 7 6 0 -1.114594 -0.120704 0.000051 8 8 0 -2.220807 -0.607669 -0.000012 9 8 0 0.000000 -0.953390 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334655 0.000000 3 H 1.091808 2.204248 0.000000 4 H 2.204249 1.091808 2.747277 0.000000 5 C 1.480796 2.273314 2.259103 3.350783 0.000000 6 O 2.453157 3.456299 2.859542 4.514346 1.208652 7 C 2.273314 1.480796 3.350783 2.259102 2.229190 8 O 3.456298 2.453156 4.514345 2.859539 3.370763 9 O 2.341430 2.341430 3.369588 3.369587 1.391291 6 7 8 9 6 O 0.000000 7 C 3.370762 0.000000 8 O 4.441613 1.208652 0.000000 9 O 2.247555 1.391289 2.247555 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667327 1.272133 0.000002 2 6 0 -0.667328 1.272132 0.000007 3 1 0 1.373637 2.104702 -0.000037 4 1 0 -1.373640 2.104699 0.000033 5 6 0 1.114596 -0.139500 0.000027 6 8 0 2.220806 -0.626468 -0.000059 7 6 0 -1.114595 -0.139502 0.000057 8 8 0 -2.220806 -0.626468 -0.000006 9 8 0 0.000000 -0.972187 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6733511 2.5008849 1.8191469 Standard basis: VSTO-3G (5D, 7F) There are 30 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 140.2668820279 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 67.872484 Diff= 0.635D+02 RMSDP= 0.283D+00. It= 2 PL= 0.197D+00 DiagD=T ESCF= 3.839013 Diff=-0.640D+02 RMSDP= 0.310D-01. It= 3 PL= 0.110D+00 DiagD=T ESCF= -2.217225 Diff=-0.606D+01 RMSDP= 0.219D-01. It= 4 PL= 0.939D-02 DiagD=T ESCF= -4.186342 Diff=-0.197D+01 RMSDP= 0.294D-02. It= 5 PL= 0.356D-02 DiagD=F ESCF= -3.223668 Diff= 0.963D+00 RMSDP= 0.915D-03. It= 6 PL= 0.169D-02 DiagD=F ESCF= -3.228687 Diff=-0.502D-02 RMSDP= 0.695D-03. It= 7 PL= 0.676D-03 DiagD=F ESCF= -3.230588 Diff=-0.190D-02 RMSDP= 0.878D-04. It= 8 PL= 0.329D-03 DiagD=F ESCF= -3.229816 Diff= 0.772D-03 RMSDP= 0.436D-04. It= 9 PL= 0.173D-03 DiagD=F ESCF= -3.229828 Diff=-0.113D-04 RMSDP= 0.532D-04. It= 10 PL= 0.952D-05 DiagD=F ESCF= -3.229838 Diff=-0.107D-04 RMSDP= 0.274D-05. It= 11 PL= 0.526D-05 DiagD=F ESCF= -3.229833 Diff= 0.571D-05 RMSDP= 0.107D-05. It= 12 PL= 0.276D-05 DiagD=F ESCF= -3.229833 Diff=-0.678D-08 RMSDP= 0.103D-05. It= 13 PL= 0.536D-06 DiagD=F ESCF= -3.229833 Diff=-0.406D-08 RMSDP= 0.104D-06. It= 14 PL= 0.267D-06 DiagD=F ESCF= -3.229833 Diff= 0.200D-08 RMSDP= 0.421D-07. Energy= -0.118696487470 NIter= 15. Dipole moment= 0.000003 1.671881 0.000108 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014216012 0.019429360 0.000002146 2 6 -0.014215958 0.019428930 0.000010541 3 1 0.000560318 -0.000484272 0.000000292 4 1 -0.000560193 -0.000484152 -0.000002530 5 6 0.014326210 0.008175634 -0.000012218 6 8 0.017850696 -0.015928520 0.000003461 7 6 -0.014327407 0.008176061 -0.000014593 8 8 -0.017850284 -0.015928471 0.000004533 9 8 0.000000607 -0.022384570 0.000008368 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384570 RMS 0.011139280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027719505 RMS 0.010916944 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 0.1523918E-01 0.2825579E-01 0.5393294 Update second derivatives using D2CorL and points 1 2 Trust test= 9.07D-01 RLast= 4.16D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.07445263D-03. Quartic linear search produced a step of -0.11646. Iteration 1 RMS(Cart)= 0.02958532 RMS(Int)= 0.00053825 Iteration 2 RMS(Cart)= 0.00054304 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52213 0.02772 0.00283 0.03344 0.03632 2.55845 R2 2.06322 -0.00001 0.00015 -0.00005 0.00010 2.06331 R3 2.79830 0.02197 0.00304 0.04439 0.04745 2.84574 R4 2.06322 -0.00001 0.00015 -0.00005 0.00010 2.06331 R5 2.79830 0.02197 0.00304 0.04439 0.04745 2.84575 R6 2.28402 0.02276 0.00391 0.01146 0.01537 2.29939 R7 2.62916 0.02211 0.02781 -0.00425 0.02352 2.65268 R8 2.28402 0.02275 0.00391 0.01146 0.01537 2.29939 R9 2.62916 0.02211 0.02781 -0.00425 0.02352 2.65268 A1 2.27433 0.00016 -0.00421 0.00931 0.00506 2.27939 A2 1.87763 0.00120 0.00616 -0.00558 0.00065 1.87829 A3 2.13122 -0.00136 -0.00195 -0.00373 -0.00571 2.12551 A4 2.27433 0.00016 -0.00421 0.00931 0.00506 2.27939 A5 1.87763 0.00120 0.00616 -0.00558 0.00065 1.87829 A6 2.13122 -0.00136 -0.00195 -0.00373 -0.00571 2.12551 A7 2.29232 0.01094 -0.00978 0.05461 0.04484 2.33716 A8 1.90558 -0.00501 -0.00413 -0.00628 -0.01043 1.89515 A9 2.08528 -0.00593 0.01391 -0.04833 -0.03441 2.05087 A10 2.29232 0.01094 -0.00978 0.05461 0.04484 2.33716 A11 1.90559 -0.00501 -0.00413 -0.00628 -0.01043 1.89515 A12 2.08528 -0.00593 0.01391 -0.04833 -0.03441 2.05088 A13 1.85834 0.00761 -0.00405 0.02371 0.01956 1.87790 D1 -0.00007 0.00000 0.00001 -0.00010 -0.00008 -0.00016 D2 3.14158 0.00000 -0.00001 0.00015 0.00014 -3.14146 D3 3.14155 0.00000 0.00001 -0.00012 -0.00011 3.14144 D4 3.14149 0.00000 0.00002 -0.00005 -0.00003 3.14146 D5 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D6 -0.00008 0.00000 0.00002 -0.00007 -0.00005 -0.00013 D7 -3.14150 0.00000 0.00001 -0.00060 -0.00059 3.14109 D8 -0.00007 0.00001 0.00002 -0.00005 -0.00003 -0.00010 D9 0.00015 0.00000 -0.00001 -0.00038 -0.00039 -0.00025 D10 -0.00008 0.00001 0.00002 0.00013 0.00014 0.00006 D11 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D12 0.00009 -0.00001 -0.00003 -0.00005 -0.00007 0.00001 D13 3.14154 0.00000 -0.00001 0.00043 0.00039 -3.14125 Item Value Threshold Converged? Maximum Force 0.027720 0.000450 NO RMS Force 0.010917 0.000300 NO Maximum Displacement 0.095531 0.001800 NO RMS Displacement 0.029565 0.001200 NO Predicted change in Energy=-3.263307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676937 1.316003 0.000010 2 6 0 -0.676936 1.316004 -0.000143 3 1 0 1.387484 2.145026 0.000147 4 1 0 -1.387483 2.145027 -0.000038 5 6 0 1.132727 -0.119267 -0.000036 6 8 0 2.223642 -0.658225 -0.000062 7 6 0 -1.132727 -0.119266 -0.000105 8 8 0 -2.223642 -0.658222 0.000246 9 8 0 0.000000 -0.948366 -0.000052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353873 0.000000 3 H 1.091859 2.224659 0.000000 4 H 2.224659 1.091859 2.774967 0.000000 5 C 1.505903 2.309737 2.278580 3.387991 0.000000 6 O 2.507962 3.508693 2.925300 4.571481 1.216787 7 C 2.309736 1.505904 3.387991 2.278580 2.265454 8 O 3.508693 2.507961 4.571480 2.925298 3.399366 9 O 2.363390 2.363390 3.390308 3.390308 1.403737 6 7 8 9 6 O 0.000000 7 C 3.399365 0.000000 8 O 4.447284 1.216787 0.000000 9 O 2.242491 1.403737 2.242491 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676936 1.305356 0.000020 2 6 0 -0.676937 1.305356 -0.000134 3 1 0 1.387482 2.134380 0.000157 4 1 0 -1.387484 2.134378 -0.000028 5 6 0 1.132727 -0.129914 -0.000027 6 8 0 2.223642 -0.668871 -0.000052 7 6 0 -1.132727 -0.129915 -0.000095 8 8 0 -2.223642 -0.668871 0.000256 9 8 0 0.000000 -0.959014 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3711618 2.4791922 1.7847122 Standard basis: VSTO-3G (5D, 7F) There are 30 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 138.9095003400 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 5.134252 Diff= 0.798D+00 RMSDP= 0.283D+00. It= 2 PL= 0.483D-01 DiagD=T ESCF= -2.697405 Diff=-0.783D+01 RMSDP= 0.834D-02. It= 3 PL= 0.180D-01 DiagD=F ESCF= -3.243334 Diff=-0.546D+00 RMSDP= 0.428D-02. It= 4 PL= 0.436D-02 DiagD=F ESCF= -3.340738 Diff=-0.974D-01 RMSDP= 0.496D-03. It= 5 PL= 0.171D-02 DiagD=F ESCF= -3.308911 Diff= 0.318D-01 RMSDP= 0.214D-03. It= 6 PL= 0.893D-03 DiagD=F ESCF= -3.309191 Diff=-0.280D-03 RMSDP= 0.213D-03. It= 7 PL= 0.740D-04 DiagD=F ESCF= -3.309368 Diff=-0.177D-03 RMSDP= 0.129D-04. It= 8 PL= 0.430D-04 DiagD=F ESCF= -3.309283 Diff= 0.855D-04 RMSDP= 0.647D-05. It= 9 PL= 0.254D-04 DiagD=F ESCF= -3.309283 Diff=-0.239D-06 RMSDP= 0.763D-05. It= 10 PL= 0.233D-05 DiagD=F ESCF= -3.309283 Diff=-0.212D-06 RMSDP= 0.373D-06. It= 11 PL= 0.128D-05 DiagD=F ESCF= -3.309283 Diff= 0.112D-06 RMSDP= 0.167D-06. It= 12 PL= 0.676D-06 DiagD=F ESCF= -3.309283 Diff=-0.187D-09 RMSDP= 0.171D-06. It= 13 PL= 0.755D-07 DiagD=F ESCF= -3.309283 Diff=-0.111D-09 RMSDP= 0.149D-07. Energy= -0.121616293963 NIter= 14. Dipole moment= 0.000001 1.779968 -0.000109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007111961 -0.005104845 -0.000007869 2 6 0.007112067 -0.005105247 0.000012108 3 1 -0.000969056 -0.001383715 -0.000001524 4 1 0.000969096 -0.001383677 -0.000007610 5 6 0.003747521 0.008764531 -0.000000327 6 8 -0.000899890 -0.000637248 0.000001084 7 6 -0.003748055 0.008764721 0.000026816 8 8 0.000900266 -0.000637275 -0.000014711 9 8 0.000000012 -0.003277245 -0.000007967 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764721 RMS 0.003620391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007409342 RMS 0.002271798 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 0.5508468E-03 0.1801516E-02 0.3057685 Update second derivatives using D2CorL and points 2 3 Trust test= 8.95D-01 RLast= 1.20D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 6.93024487D-05. Quartic linear search produced a step of -0.07786. Iteration 1 RMS(Cart)= 0.00640150 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55845 -0.00741 -0.00283 -0.00735 -0.01016 2.54829 R2 2.06331 -0.00168 -0.00001 -0.00371 -0.00372 2.05960 R3 2.84574 -0.00598 -0.00369 -0.00956 -0.01325 2.83249 R4 2.06331 -0.00168 -0.00001 -0.00371 -0.00372 2.05960 R5 2.84575 -0.00598 -0.00369 -0.00956 -0.01325 2.83249 R6 2.29939 -0.00052 -0.00120 0.00132 0.00012 2.29952 R7 2.65268 0.00272 -0.00183 0.01410 0.01226 2.66493 R8 2.29939 -0.00052 -0.00120 0.00132 0.00012 2.29952 R9 2.65268 0.00272 -0.00183 0.01410 0.01226 2.66493 A1 2.27939 -0.00104 -0.00039 -0.00226 -0.00266 2.27673 A2 1.87829 0.00241 -0.00005 0.00655 0.00652 1.88481 A3 2.12551 -0.00138 0.00044 -0.00430 -0.00386 2.12164 A4 2.27939 -0.00104 -0.00039 -0.00226 -0.00266 2.27673 A5 1.87829 0.00241 -0.00005 0.00655 0.00652 1.88481 A6 2.12551 -0.00138 0.00044 -0.00430 -0.00386 2.12164 A7 2.33716 0.00195 -0.00349 0.00855 0.00506 2.34222 A8 1.89515 -0.00167 0.00081 -0.00645 -0.00564 1.88951 A9 2.05087 -0.00028 0.00268 -0.00210 0.00058 2.05145 A10 2.33716 0.00195 -0.00349 0.00855 0.00506 2.34222 A11 1.89515 -0.00167 0.00081 -0.00645 -0.00564 1.88951 A12 2.05088 -0.00028 0.00268 -0.00210 0.00058 2.05145 A13 1.87790 -0.00149 -0.00152 -0.00021 -0.00176 1.87613 D1 -0.00016 0.00001 0.00001 0.00022 0.00023 0.00007 D2 -3.14146 -0.00001 -0.00001 -0.00023 -0.00024 3.14148 D3 3.14144 0.00001 0.00001 0.00039 0.00040 -3.14135 D4 3.14146 0.00000 0.00000 0.00006 0.00006 3.14152 D5 -0.00013 0.00000 0.00001 0.00052 0.00053 0.00040 D6 -0.00013 0.00000 0.00000 0.00020 0.00021 0.00008 D7 3.14109 0.00001 0.00005 0.00135 0.00140 -3.14070 D8 -0.00010 0.00000 0.00000 -0.00040 -0.00040 -0.00049 D9 -0.00025 0.00000 0.00003 0.00094 0.00097 0.00073 D10 0.00006 -0.00001 -0.00001 -0.00076 -0.00077 -0.00071 D11 -3.14153 0.00000 0.00000 -0.00039 -0.00039 3.14127 D12 0.00001 0.00001 0.00001 0.00072 0.00072 0.00074 D13 -3.14125 -0.00001 -0.00003 -0.00070 -0.00073 3.14121 Item Value Threshold Converged? Maximum Force 0.007409 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.011663 0.001800 NO RMS Displacement 0.006408 0.001200 NO Predicted change in Energy=-2.003133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674249 1.310731 0.000036 2 6 0 -0.674248 1.310732 0.000163 3 1 0 1.381312 2.140144 -0.000235 4 1 0 -1.381311 2.140144 -0.000037 5 6 0 1.137226 -0.114865 0.000110 6 8 0 2.228985 -0.652256 -0.000008 7 6 0 -1.137225 -0.114864 0.000399 8 8 0 -2.228986 -0.652254 -0.000205 9 8 0 0.000000 -0.948798 -0.000257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348497 0.000000 3 H 1.089892 2.216585 0.000000 4 H 2.216586 1.089892 2.762623 0.000000 5 C 1.498890 2.305160 2.268180 3.380546 0.000000 6 O 2.504102 3.504580 2.918227 4.564180 1.216852 7 C 2.305160 1.498890 3.380546 2.268180 2.274451 8 O 3.504580 2.504101 4.564180 2.918226 3.408837 9 O 2.357983 2.357983 3.383724 3.383723 1.410223 6 7 8 9 6 O 0.000000 7 C 3.408836 0.000000 8 O 4.457971 1.216852 0.000000 9 O 2.248625 1.410222 2.248625 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674248 1.298647 -0.000032 2 6 0 0.674248 1.298647 -0.000159 3 1 0 -1.381311 2.128060 0.000239 4 1 0 1.381312 2.128059 0.000041 5 6 0 -1.137226 -0.126949 -0.000105 6 8 0 -2.228986 -0.664340 0.000013 7 6 0 1.137225 -0.126949 -0.000395 8 8 0 2.228986 -0.664340 0.000209 9 8 0 0.000000 -0.960883 0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4218957 2.4684801 1.7830880 Standard basis: VSTO-3G (5D, 7F) There are 30 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 138.9110347002 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 0.994D+00 DiagD=T ESCF= 89.155347 Diff= 0.848D+02 RMSDP= 0.283D+00. It= 2 PL= 0.156D+00 DiagD=T ESCF= 5.295627 Diff=-0.839D+02 RMSDP= 0.364D-01. It= 3 PL= 0.465D-01 DiagD=T ESCF= -2.337724 Diff=-0.763D+01 RMSDP= 0.153D-01. It= 4 PL= 0.205D-01 DiagD=F ESCF= -3.548863 Diff=-0.121D+01 RMSDP= 0.269D-02. It= 5 PL= 0.103D-01 DiagD=F ESCF= -3.298204 Diff= 0.251D+00 RMSDP= 0.138D-02. It= 6 PL= 0.603D-02 DiagD=F ESCF= -3.309659 Diff=-0.115D-01 RMSDP= 0.156D-02. It= 7 PL= 0.613D-03 DiagD=F ESCF= -3.319311 Diff=-0.965D-02 RMSDP= 0.948D-04. It= 8 PL= 0.324D-03 DiagD=F ESCF= -3.314465 Diff= 0.485D-02 RMSDP= 0.488D-04. It= 9 PL= 0.187D-03 DiagD=F ESCF= -3.314478 Diff=-0.133D-04 RMSDP= 0.572D-04. It= 10 PL= 0.173D-04 DiagD=F ESCF= -3.314490 Diff=-0.118D-04 RMSDP= 0.306D-05. It= 11 PL= 0.925D-05 DiagD=F ESCF= -3.314484 Diff= 0.629D-05 RMSDP= 0.135D-05. It= 12 PL= 0.501D-05 DiagD=F ESCF= -3.314484 Diff=-0.112D-07 RMSDP= 0.134D-05. It= 13 PL= 0.629D-06 DiagD=F ESCF= -3.314484 Diff=-0.723D-08 RMSDP= 0.110D-06. It= 14 PL= 0.290D-06 DiagD=F ESCF= -3.314484 Diff= 0.357D-08 RMSDP= 0.529D-07. Energy= -0.121807430535 NIter= 15. Dipole moment= -0.000001 1.783824 -0.000547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474170 -0.001244806 0.000010254 2 6 0.000474149 -0.001244956 0.000039744 3 1 0.000214157 0.000305239 0.000001197 4 1 -0.000214139 0.000305281 0.000005604 5 6 -0.000234164 0.001247672 -0.000044085 6 8 -0.001968811 -0.000642111 0.000011571 7 6 0.000234030 0.001248020 -0.000137315 8 8 0.001968781 -0.000642215 0.000047625 9 8 0.000000167 0.000667875 0.000065406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968811 RMS 0.000772283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001891240 RMS 0.000854382 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 0.1817629E-04 0.1644743E-03 0.1105115 Update second derivatives using D2CorL and points 3 4 Trust test= 9.54D-01 RLast= 3.22D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 8.92828847D-06. Quartic linear search produced a step of -0.04542. Iteration 1 RMS(Cart)= 0.00305149 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54829 -0.00044 0.00046 -0.00069 -0.00023 2.54806 R2 2.05960 0.00037 0.00017 0.00031 0.00047 2.06007 R3 2.83249 -0.00095 0.00060 -0.00212 -0.00152 2.83097 R4 2.05960 0.00037 0.00017 0.00031 0.00047 2.06007 R5 2.83249 -0.00095 0.00060 -0.00212 -0.00152 2.83097 R6 2.29952 -0.00148 -0.00001 -0.00061 -0.00062 2.29890 R7 2.66493 -0.00183 -0.00056 -0.00115 -0.00170 2.66323 R8 2.29952 -0.00148 -0.00001 -0.00061 -0.00062 2.29890 R9 2.66493 -0.00183 -0.00056 -0.00115 -0.00170 2.66323 A1 2.27673 0.00016 0.00012 0.00000 0.00012 2.27685 A2 1.88481 -0.00040 -0.00030 -0.00003 -0.00033 1.88449 A3 2.12164 0.00023 0.00018 0.00003 0.00021 2.12185 A4 2.27673 0.00016 0.00012 0.00000 0.00012 2.27685 A5 1.88481 -0.00040 -0.00030 -0.00003 -0.00033 1.88449 A6 2.12164 0.00023 0.00018 0.00003 0.00021 2.12185 A7 2.34222 0.00143 -0.00023 0.00515 0.00492 2.34714 A8 1.88951 0.00046 0.00026 0.00012 0.00038 1.88989 A9 2.05145 -0.00189 -0.00003 -0.00527 -0.00530 2.04616 A10 2.34222 0.00143 -0.00023 0.00515 0.00491 2.34713 A11 1.88951 0.00046 0.00026 0.00013 0.00037 1.88988 A12 2.05145 -0.00189 -0.00003 -0.00527 -0.00530 2.04615 A13 1.87613 -0.00013 0.00008 -0.00019 -0.00011 1.87602 D1 0.00007 0.00000 -0.00001 0.00010 0.00009 0.00016 D2 3.14148 0.00001 0.00001 0.00008 0.00010 3.14158 D3 -3.14135 -0.00003 -0.00002 -0.00109 -0.00111 3.14072 D4 3.14152 0.00002 0.00000 0.00158 0.00159 -3.14008 D5 0.00040 -0.00001 -0.00002 -0.00280 -0.00281 -0.00241 D6 0.00008 0.00000 -0.00001 0.00052 0.00051 0.00059 D7 -3.14070 -0.00004 -0.00006 -0.00306 -0.00314 3.13935 D8 -0.00049 0.00004 0.00002 0.00466 0.00468 0.00418 D9 0.00073 -0.00003 -0.00004 -0.00308 -0.00313 -0.00240 D10 -0.00071 0.00003 0.00004 0.00567 0.00570 0.00499 D11 3.14127 0.00001 0.00002 0.00213 0.00216 -3.13975 D12 0.00074 -0.00004 -0.00003 -0.00633 -0.00635 -0.00561 D13 3.14121 0.00002 0.00003 -0.00007 -0.00007 3.14114 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.007817 0.001800 NO RMS Displacement 0.003057 0.001200 NO Predicted change in Energy=-2.363113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674189 1.311550 -0.000545 2 6 0 -0.674188 1.311550 -0.000127 3 1 0 1.381513 2.141071 0.000266 4 1 0 -1.381511 2.141070 0.000989 5 6 0 1.136452 -0.113430 -0.000981 6 8 0 2.225085 -0.656393 -0.000113 7 6 0 -1.136452 -0.113430 -0.001775 8 8 0 -2.225085 -0.656390 -0.000170 9 8 0 -0.000001 -0.946885 0.002424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348377 0.000000 3 H 1.090143 2.216756 0.000000 4 H 2.216756 1.090143 2.763024 0.000000 5 C 1.498084 2.304124 2.267781 3.379780 0.000000 6 O 2.505609 3.504081 2.921886 4.564355 1.216524 7 C 2.304124 1.498085 3.379781 2.267781 2.272904 8 O 3.504080 2.505608 4.564354 2.921883 3.405105 9 O 2.356920 2.356918 3.382906 3.382904 1.409321 6 7 8 9 6 O 0.000000 7 C 3.405105 0.000000 8 O 4.450170 1.216524 0.000000 9 O 2.243970 1.409321 2.243968 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674188 1.299906 -0.000007 2 6 0 -0.674188 1.299905 0.000460 3 1 0 1.381511 2.129426 0.001110 4 1 0 -1.381512 2.129424 0.001932 5 6 0 1.136452 -0.125074 -0.001028 6 8 0 2.225085 -0.668036 -0.000416 7 6 0 -1.136452 -0.125074 -0.001740 8 8 0 -2.225085 -0.668036 -0.000313 9 8 0 -0.000001 -0.958531 0.002085 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4085314 2.4757198 1.7858278 Standard basis: VSTO-3G (5D, 7F) There are 30 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 138.9884873485 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 0.993D+00 DiagD=T ESCF= 89.314598 Diff= 0.850D+02 RMSDP= 0.283D+00. It= 2 PL= 0.155D+00 DiagD=T ESCF= 5.339334 Diff=-0.840D+02 RMSDP= 0.364D-01. It= 3 PL= 0.465D-01 DiagD=T ESCF= -2.332393 Diff=-0.767D+01 RMSDP= 0.154D-01. It= 4 PL= 0.207D-01 DiagD=F ESCF= -3.552760 Diff=-0.122D+01 RMSDP= 0.269D-02. It= 5 PL= 0.105D-01 DiagD=F ESCF= -3.298931 Diff= 0.254D+00 RMSDP= 0.139D-02. It= 6 PL= 0.609D-02 DiagD=F ESCF= -3.310428 Diff=-0.115D-01 RMSDP= 0.156D-02. It= 7 PL= 0.612D-03 DiagD=F ESCF= -3.320142 Diff=-0.971D-02 RMSDP= 0.946D-04. It= 8 PL= 0.323D-03 DiagD=F ESCF= -3.315257 Diff= 0.488D-02 RMSDP= 0.488D-04. It= 9 PL= 0.186D-03 DiagD=F ESCF= -3.315271 Diff=-0.133D-04 RMSDP= 0.571D-04. It= 10 PL= 0.176D-04 DiagD=F ESCF= -3.315282 Diff=-0.118D-04 RMSDP= 0.308D-05. It= 11 PL= 0.936D-05 DiagD=F ESCF= -3.315276 Diff= 0.627D-05 RMSDP= 0.137D-05. It= 12 PL= 0.508D-05 DiagD=F ESCF= -3.315276 Diff=-0.115D-07 RMSDP= 0.138D-05. It= 13 PL= 0.625D-06 DiagD=F ESCF= -3.315276 Diff=-0.761D-08 RMSDP= 0.124D-06. It= 14 PL= 0.287D-06 DiagD=F ESCF= -3.315276 Diff= 0.373D-08 RMSDP= 0.667D-07. Energy= -0.121836536979 NIter= 15. Dipole moment= -0.000001 1.793349 -0.002267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057233 -0.000570413 -0.000064090 2 6 -0.000057207 -0.000569904 -0.000301242 3 1 0.000090420 0.000213794 -0.000000303 4 1 -0.000090431 0.000213792 -0.000000706 5 6 0.000056538 0.000700850 0.000382944 6 8 -0.000530246 -0.000370876 -0.000108691 7 6 -0.000056540 0.000701361 0.000720330 8 8 0.000529670 -0.000371214 -0.000208879 9 8 0.000000562 0.000052610 -0.000419364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720330 RMS 0.000364411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000687899 RMS 0.000288474 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 -0.1087898E-04 0.2688074E-04 0.4047127 Update second derivatives using D2CorL and points 4 5 Trust test= 1.23D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.20521154D-02. Quartic linear search produced a step of 0.29683. Iteration 1 RMS(Cart)= 0.01614758 RMS(Int)= 0.00082070 Iteration 2 RMS(Cart)= 0.00056628 RMS(Int)= 0.00061691 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00061691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54806 0.00016 -0.00007 0.00173 0.00170 2.54976 R2 2.06007 0.00022 0.00014 0.00334 0.00348 2.06355 R3 2.83097 -0.00034 -0.00045 -0.00764 -0.00821 2.82276 R4 2.06007 0.00022 0.00014 0.00334 0.00348 2.06355 R5 2.83097 -0.00034 -0.00045 -0.00767 -0.00799 2.82298 R6 2.29890 -0.00031 -0.00018 -0.00149 -0.00167 2.29723 R7 2.66323 -0.00041 -0.00051 -0.00231 -0.00291 2.66032 R8 2.29890 -0.00031 -0.00018 -0.00149 -0.00167 2.29723 R9 2.66323 -0.00040 -0.00051 -0.00232 -0.00278 2.66045 A1 2.27685 -0.00002 0.00003 -0.00156 -0.00139 2.27546 A2 1.88449 -0.00010 -0.00010 -0.00003 -0.00038 1.88410 A3 2.12185 0.00012 0.00006 0.00159 0.00178 2.12363 A4 2.27685 -0.00002 0.00003 -0.00154 -0.00155 2.27530 A5 1.88449 -0.00010 -0.00010 -0.00005 -0.00024 1.88425 A6 2.12185 0.00012 0.00006 0.00159 0.00158 2.12343 A7 2.34714 0.00062 0.00146 0.01588 0.01696 2.36410 A8 1.88989 0.00007 0.00011 0.00008 -0.00072 1.88917 A9 2.04616 -0.00069 -0.00157 -0.01576 -0.01765 2.02850 A10 2.34713 0.00062 0.00146 0.01602 0.01583 2.36296 A11 1.88988 0.00007 0.00011 0.00016 -0.00128 1.88860 A12 2.04615 -0.00069 -0.00157 -0.01563 -0.01867 2.02749 A13 1.87602 0.00005 -0.00003 0.00032 -0.00013 1.87589 D1 0.00016 0.00000 0.00003 -0.00801 -0.00792 -0.00776 D2 3.14158 -0.00004 0.00003 0.01461 0.01441 -3.12720 D3 3.14072 0.00013 -0.00033 -0.00648 -0.00648 3.13424 D4 -3.14008 -0.00016 0.00047 -0.03415 -0.03410 3.10901 D5 -0.00241 0.00007 -0.00084 0.03273 0.03158 0.02917 D6 0.00059 -0.00004 0.00015 -0.03278 -0.03281 -0.03222 D7 3.13935 0.00016 -0.00093 0.05387 0.05359 -3.09025 D8 0.00418 -0.00023 0.00139 -0.05997 -0.05828 -0.05410 D9 -0.00240 0.00014 -0.00093 0.07407 0.07358 0.07117 D10 0.00499 -0.00021 0.00169 -0.06976 -0.06759 -0.06260 D11 -3.13975 -0.00003 0.00064 -0.01602 -0.01616 3.12727 D12 -0.00561 0.00027 -0.00189 0.07935 0.07701 0.07139 D13 3.14114 -0.00005 -0.00002 -0.01213 -0.01060 3.13053 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.056123 0.001800 NO RMS Displacement 0.016338 0.001200 NO Predicted change in Energy=-2.579635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674639 1.312692 0.001689 2 6 0 -0.674626 1.312516 -0.003194 3 1 0 1.381912 2.144663 -0.002972 4 1 0 -1.381955 2.144444 -0.006523 5 6 0 1.135159 -0.108225 0.015117 6 8 0 2.213146 -0.669788 -0.004111 7 6 0 -1.135175 -0.108238 0.027924 8 8 0 -2.212897 -0.669563 -0.006855 9 8 0 -0.000201 -0.939787 -0.021109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349274 0.000000 3 H 1.091986 2.218517 0.000000 4 H 2.218436 1.091984 2.763869 0.000000 5 C 1.493741 2.300904 2.266433 3.377994 0.000000 6 O 2.509435 3.502679 2.934635 4.565595 1.215639 7 C 2.301120 1.493859 3.378201 2.266421 2.270370 8 O 3.502466 2.508969 4.565363 2.934127 3.394858 9 O 2.351507 2.351178 3.379999 3.379636 1.407781 6 7 8 9 6 O 0.000000 7 C 3.395235 0.000000 8 O 4.426044 1.215640 0.000000 9 O 2.229819 1.407851 2.229181 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674572 1.302553 -0.002518 2 6 0 -0.674692 1.302296 -0.007583 3 1 0 1.381808 2.134535 -0.010045 4 1 0 -1.382059 2.134175 -0.013968 5 6 0 1.135155 -0.118286 0.016030 6 8 0 2.213171 -0.679863 -0.001054 7 6 0 -1.135180 -0.118359 0.028529 8 8 0 -2.212871 -0.679854 -0.004397 9 8 0 -0.000161 -0.950024 -0.017390 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3739004 2.4970919 1.7944291 Standard basis: VSTO-3G (5D, 7F) There are 30 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 139.2208398623 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 4.904575 Diff= 0.568D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.707505 Diff=-0.761D+01 RMSDP= 0.818D-02. It= 3 PL= 0.172D-01 DiagD=F ESCF= -3.234240 Diff=-0.527D+00 RMSDP= 0.419D-02. It= 4 PL= 0.418D-02 DiagD=F ESCF= -3.327592 Diff=-0.934D-01 RMSDP= 0.490D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -3.297178 Diff= 0.304D-01 RMSDP= 0.215D-03. It= 6 PL= 0.806D-03 DiagD=F ESCF= -3.297454 Diff=-0.276D-03 RMSDP= 0.217D-03. It= 7 PL= 0.550D-04 DiagD=F ESCF= -3.297631 Diff=-0.177D-03 RMSDP= 0.190D-04. It= 8 PL= 0.329D-04 DiagD=F ESCF= -3.297548 Diff= 0.826D-04 RMSDP= 0.120D-04. It= 9 PL= 0.199D-04 DiagD=F ESCF= -3.297549 Diff=-0.691D-06 RMSDP= 0.172D-04. It= 10 PL= 0.251D-05 DiagD=F ESCF= -3.297550 Diff=-0.935D-06 RMSDP= 0.234D-05. It= 11 PL= 0.133D-05 DiagD=F ESCF= -3.297549 Diff= 0.422D-06 RMSDP= 0.167D-05. 3-point extrapolation. It= 12 PL= 0.760D-06 DiagD=F ESCF= -3.297549 Diff=-0.131D-07 RMSDP= 0.253D-05. It= 13 PL= 0.279D-05 DiagD=F ESCF= -3.297549 Diff=-0.301D-07 RMSDP= 0.270D-05. It= 14 PL= 0.119D-05 DiagD=F ESCF= -3.297549 Diff= 0.484D-07 RMSDP= 0.184D-05. It= 15 PL= 0.709D-06 DiagD=F ESCF= -3.297549 Diff=-0.158D-07 RMSDP= 0.296D-05. 3-point extrapolation. It= 16 PL= 0.949D-07 DiagD=F ESCF= -3.297549 Diff=-0.272D-07 RMSDP= 0.359D-06. It= 17 PL= 0.996D-07 DiagD=F ESCF= -3.297549 Diff= 0.149D-07 RMSDP= 0.244D-06. It= 18 PL= 0.478D-07 DiagD=F ESCF= -3.297549 Diff=-0.213D-08 RMSDP= 0.340D-06. It= 19 PL= 0.290D-07 DiagD=F ESCF= -3.297549 Diff=-0.371D-09 RMSDP= 0.655D-07. Energy= -0.121185079467 NIter= 20. Dipole moment= -0.000550 1.827839 0.046878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538500 0.003280364 0.001760099 2 6 -0.000547945 0.003438698 0.005734015 3 1 -0.000753802 -0.000614865 -0.000528442 4 1 0.000742248 -0.000615853 -0.000727011 5 6 0.000304641 -0.002515349 -0.006037042 6 8 0.003876064 0.000552870 0.001827087 7 6 -0.000201250 -0.002429209 -0.011429999 8 8 -0.004086590 0.000474274 0.003502032 9 8 0.000128132 -0.001570929 0.005899260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429999 RMS 0.003477076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003845136 RMS 0.002048413 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 0.1819259E-02 0.2571709E-02 0.7074127 Update second derivatives using D2CorL and points 5 6 Trust test=-2.53D+00 RLast= 1.66D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.91550. Iteration 1 RMS(Cart)= 0.01500866 RMS(Int)= 0.00050724 Iteration 2 RMS(Cart)= 0.00044401 RMS(Int)= 0.00004765 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54976 0.00047 -0.00155 0.00000 -0.00156 2.54820 R2 2.06355 -0.00095 -0.00319 0.00000 -0.00319 2.06037 R3 2.82276 0.00278 0.00751 0.00000 0.00752 2.83028 R4 2.06355 -0.00095 -0.00319 0.00000 -0.00319 2.06037 R5 2.82298 0.00276 0.00731 0.00000 0.00730 2.83028 R6 2.29723 0.00315 0.00153 0.00000 0.00153 2.29876 R7 2.66032 0.00320 0.00266 0.00000 0.00267 2.66299 R8 2.29723 0.00330 0.00153 0.00000 0.00153 2.29876 R9 2.66045 0.00327 0.00254 0.00000 0.00254 2.66299 A1 2.27546 -0.00054 0.00128 0.00000 0.00127 2.27672 A2 1.88410 0.00071 0.00035 0.00000 0.00037 1.88447 A3 2.12363 -0.00017 -0.00163 0.00000 -0.00164 2.12199 A4 2.27530 -0.00052 0.00142 0.00000 0.00143 2.27672 A5 1.88425 0.00063 0.00022 0.00000 0.00023 1.88447 A6 2.12343 -0.00011 -0.00145 0.00000 -0.00145 2.12199 A7 2.36410 -0.00210 -0.01553 0.00000 -0.01550 2.34860 A8 1.88917 -0.00073 0.00066 0.00000 0.00073 1.88990 A9 2.02850 0.00298 0.01616 0.00000 0.01619 2.04469 A10 2.36296 -0.00190 -0.01449 0.00000 -0.01437 2.34859 A11 1.88860 -0.00064 0.00118 0.00000 0.00130 1.88990 A12 2.02749 0.00300 0.01709 0.00000 0.01721 2.04469 A13 1.87589 0.00033 0.00012 0.00000 0.00015 1.87604 D1 -0.00776 0.00010 0.00725 0.00000 0.00724 -0.00051 D2 -3.12720 0.00002 -0.01319 0.00000 -0.01317 -3.14037 D3 3.13424 -0.00138 0.00593 0.00000 0.00590 3.14014 D4 3.10901 0.00239 0.03122 0.00000 0.03125 3.14026 D5 0.02917 -0.00087 -0.02891 0.00000 -0.02889 0.00028 D6 -0.03222 0.00106 0.03004 0.00000 0.03005 -0.00217 D7 -3.09025 -0.00264 -0.04906 0.00000 -0.04912 -3.13937 D8 -0.05410 0.00335 0.05336 0.00000 0.05334 -0.00076 D9 0.07117 -0.00271 -0.06736 0.00000 -0.06740 0.00377 D10 -0.06260 0.00296 0.06188 0.00000 0.06185 -0.00076 D11 3.12727 0.00059 0.01480 0.00000 0.01486 -3.14106 D12 0.07139 -0.00385 -0.07050 0.00000 -0.07047 0.00092 D13 3.13053 0.00055 0.00971 0.00000 0.00959 3.14012 Item Value Threshold Converged? Maximum Force 0.003845 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.051341 0.001800 NO RMS Displacement 0.014962 0.001200 NO Predicted change in Energy=-5.804941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674226 1.311656 -0.000367 2 6 0 -0.674225 1.311656 -0.000390 3 1 0 1.381545 2.141385 -0.000014 4 1 0 -1.381544 2.141384 0.000364 5 6 0 1.136359 -0.112986 0.000392 6 8 0 2.224124 -0.657518 -0.000453 7 6 0 -1.136358 -0.112986 0.000755 8 8 0 -2.224125 -0.657512 -0.000753 9 8 0 0.000000 -0.946365 0.000433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348451 0.000000 3 H 1.090298 2.216899 0.000000 4 H 2.216899 1.090298 2.763089 0.000000 5 C 1.497722 2.303870 2.267665 3.379648 0.000000 6 O 2.505958 3.504007 2.922978 4.564504 1.216449 7 C 2.303871 1.497722 3.379648 2.267664 2.272717 8 O 3.504007 2.505955 4.564502 2.922971 3.404315 9 O 2.356531 2.356530 3.382730 3.382729 1.409195 6 7 8 9 6 O 0.000000 7 C 3.404314 0.000000 8 O 4.448249 1.216449 0.000000 9 O 2.242802 1.409195 2.242804 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674224 1.300144 -0.000297 2 6 0 -0.674227 1.300142 -0.000320 3 1 0 1.381542 2.129874 0.000056 4 1 0 -1.381548 2.129869 0.000434 5 6 0 1.136359 -0.124497 0.000462 6 8 0 2.224125 -0.669028 -0.000383 7 6 0 -1.136358 -0.124500 0.000825 8 8 0 -2.224124 -0.669028 -0.000683 9 8 0 0.000001 -0.957878 0.000503 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4054916 2.4774254 1.7864774 Standard basis: VSTO-3G (5D, 7F) There are 30 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 139.0065180185 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 4.896698 Diff= 0.560D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.720776 Diff=-0.762D+01 RMSDP= 0.821D-02. It= 3 PL= 0.176D-01 DiagD=F ESCF= -3.251124 Diff=-0.530D+00 RMSDP= 0.425D-02. It= 4 PL= 0.418D-02 DiagD=F ESCF= -3.346853 Diff=-0.957D-01 RMSDP= 0.489D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -3.315071 Diff= 0.318D-01 RMSDP= 0.209D-03. It= 6 PL= 0.812D-03 DiagD=F ESCF= -3.315339 Diff=-0.268D-03 RMSDP= 0.207D-03. It= 7 PL= 0.437D-04 DiagD=F ESCF= -3.315505 Diff=-0.165D-03 RMSDP= 0.174D-04. It= 8 PL= 0.234D-04 DiagD=F ESCF= -3.315427 Diff= 0.773D-04 RMSDP= 0.108D-04. It= 9 PL= 0.130D-04 DiagD=F ESCF= -3.315428 Diff=-0.562D-06 RMSDP= 0.145D-04. It= 10 PL= 0.225D-05 DiagD=F ESCF= -3.315429 Diff=-0.683D-06 RMSDP= 0.244D-05. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315428 Diff= 0.270D-06 RMSDP= 0.173D-05. 3-point extrapolation. It= 12 PL= 0.634D-06 DiagD=F ESCF= -3.315428 Diff=-0.140D-07 RMSDP= 0.259D-05. It= 13 PL= 0.224D-05 DiagD=F ESCF= -3.315428 Diff=-0.336D-07 RMSDP= 0.283D-05. It= 14 PL= 0.102D-05 DiagD=F ESCF= -3.315428 Diff= 0.538D-07 RMSDP= 0.192D-05. It= 15 PL= 0.565D-06 DiagD=F ESCF= -3.315428 Diff=-0.172D-07 RMSDP= 0.290D-05. 3-point extrapolation. It= 16 PL= 0.507D-07 DiagD=F ESCF= -3.315428 Diff=-0.267D-07 RMSDP= 0.431D-06. It= 17 PL= 0.142D-07 DiagD=F ESCF= -3.315428 Diff= 0.136D-07 RMSDP= 0.285D-06. It= 18 PL= 0.922D-08 DiagD=F ESCF= -3.315428 Diff=-0.247D-08 RMSDP= 0.295D-06. It= 19 PL= 0.164D-07 DiagD=F ESCF= -3.315428 Diff=-0.323D-09 RMSDP= 0.108D-06. 4-point extrapolation. It= 20 PL= 0.701D-08 DiagD=F ESCF= -3.315428 Diff= 0.227D-10 RMSDP= 0.752D-07. Energy= -0.121842133369 NIter= 21. Dipole moment= 0.000000 1.796297 0.001823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099456 -0.000259893 0.000095426 2 6 -0.000099312 -0.000259720 0.000215597 3 1 0.000018828 0.000144102 -0.000046420 4 1 -0.000018834 0.000144349 -0.000063559 5 6 0.000065484 0.000425280 -0.000168404 6 8 -0.000176581 -0.000284856 0.000056523 7 6 -0.000065458 0.000425802 -0.000322955 8 8 0.000176798 -0.000285508 0.000109738 9 8 -0.000000381 -0.000049556 0.000124054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425802 RMS 0.000194406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384843 RMS 0.000148377 Search for a local minimum. Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 7 1 -0.2310926E-01 0.3061342E-01 0.7548733 6 1 0.4123842E-03 0.1153181E-02 0.3576058 5 1 0.1479994E-04 0.5827174E-04 0.2539815 4 1 0.3822278E-05 0.5537255E-05 0.6902839 3 1 0.3015134E-05 0.1140271E-03 0.2644225E-01 2 1 -0.2011593E-08 0.1127995E-05 0.1783335E-02 Update second derivatives using D2CorL and points 1 2 3 4 6 5 7 RFO step: Lambda= 9.51961226D-07. Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00131908 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54820 0.00017 0.00000 0.00035 0.00035 2.54856 R2 2.06037 0.00012 0.00000 0.00039 0.00039 2.06076 R3 2.83028 -0.00009 0.00000 -0.00060 -0.00060 2.82968 R4 2.06037 0.00012 0.00000 0.00039 0.00039 2.06076 R5 2.83028 -0.00009 0.00000 -0.00060 -0.00060 2.82968 R6 2.29876 -0.00003 0.00000 0.00003 0.00003 2.29879 R7 2.66299 -0.00012 0.00000 0.00002 0.00002 2.66302 R8 2.29876 -0.00003 0.00000 0.00003 0.00003 2.29878 R9 2.66299 -0.00012 0.00000 0.00002 0.00002 2.66301 A1 2.27672 -0.00006 0.00000 -0.00066 -0.00066 2.27606 A2 1.88447 -0.00004 0.00000 0.00011 0.00011 1.88458 A3 2.12199 0.00010 0.00000 0.00056 0.00056 2.12255 A4 2.27672 -0.00006 0.00000 -0.00066 -0.00066 2.27606 A5 1.88447 -0.00004 0.00000 0.00011 0.00011 1.88458 A6 2.12199 0.00010 0.00000 0.00056 0.00055 2.12254 A7 2.34860 0.00038 0.00000 0.00234 0.00234 2.35093 A8 1.88990 0.00000 0.00000 -0.00027 -0.00027 1.88962 A9 2.04469 -0.00038 0.00000 -0.00206 -0.00206 2.04263 A10 2.34859 0.00038 0.00000 0.00234 0.00234 2.35093 A11 1.88990 0.00000 0.00000 -0.00027 -0.00027 1.88962 A12 2.04469 -0.00038 0.00000 -0.00206 -0.00206 2.04264 A13 1.87604 0.00007 0.00000 0.00033 0.00033 1.87637 D1 -0.00051 0.00001 0.00000 0.00035 0.00035 -0.00017 D2 -3.14037 -0.00004 0.00000 -0.00217 -0.00217 3.14064 D3 3.14014 0.00001 0.00000 0.00172 0.00172 -3.14133 D4 3.14026 0.00005 0.00000 0.00157 0.00157 -3.14135 D5 0.00028 -0.00001 0.00000 0.00063 0.00063 0.00091 D6 -0.00217 0.00005 0.00000 0.00279 0.00279 0.00063 D7 -3.13937 -0.00006 0.00000 -0.00283 -0.00283 3.14099 D8 -0.00076 0.00008 0.00000 0.00072 0.00072 -0.00004 D9 0.00377 -0.00010 0.00000 -0.00508 -0.00508 -0.00131 D10 -0.00076 0.00006 0.00000 -0.00016 -0.00016 -0.00092 D11 -3.14106 0.00001 0.00000 -0.00092 -0.00092 3.14121 D12 0.00092 -0.00008 0.00000 -0.00032 -0.00031 0.00061 D13 3.14012 0.00003 0.00000 0.00254 0.00253 -3.14053 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-2.473281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674320 1.311842 0.000109 2 6 0 -0.674317 1.311840 0.000305 3 1 0 1.381223 2.142196 -0.000457 4 1 0 -1.381223 2.142192 0.000081 5 6 0 1.136507 -0.112448 0.000224 6 8 0 2.223069 -0.659412 0.000346 7 6 0 -1.136505 -0.112449 -0.000188 8 8 0 -2.223071 -0.659405 0.000276 9 8 0 -0.000001 -0.945643 -0.000729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348637 0.000000 3 H 1.090505 2.216921 0.000000 4 H 2.216921 1.090505 2.762445 0.000000 5 C 1.497403 2.303840 2.267886 3.379698 0.000000 6 O 2.506883 3.504380 2.925357 4.565075 1.216466 7 C 2.303843 1.497403 3.379701 2.267883 2.273012 8 O 3.504381 2.506879 4.565074 2.925347 3.403810 9 O 2.356044 2.356041 3.382681 3.382676 1.409207 6 7 8 9 6 O 0.000000 7 C 3.403808 0.000000 8 O 4.446140 1.216464 0.000000 9 O 2.241421 1.409203 2.241422 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674319 1.300614 -0.000080 2 6 0 0.674319 1.300611 -0.000275 3 1 0 -1.381220 2.130970 0.000487 4 1 0 1.381225 2.130962 -0.000051 5 6 0 -1.136507 -0.123675 -0.000195 6 8 0 -2.223070 -0.670638 -0.000317 7 6 0 1.136505 -0.123679 0.000217 8 8 0 2.223070 -0.670636 -0.000247 9 8 0 0.000000 -0.956871 0.000758 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996733 2.4791357 1.7869131 Standard basis: VSTO-3G (5D, 7F) There are 30 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 139.0157706287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 0.995D+00 DiagD=T ESCF= 89.537593 Diff= 0.852D+02 RMSDP= 0.283D+00. It= 2 PL= 0.157D+00 DiagD=T ESCF= 5.444835 Diff=-0.841D+02 RMSDP= 0.367D-01. It= 3 PL= 0.466D-01 DiagD=T ESCF= -2.320914 Diff=-0.777D+01 RMSDP= 0.155D-01. It= 4 PL= 0.208D-01 DiagD=F ESCF= -3.558783 Diff=-0.124D+01 RMSDP= 0.270D-02. It= 5 PL= 0.105D-01 DiagD=F ESCF= -3.299120 Diff= 0.260D+00 RMSDP= 0.139D-02. It= 6 PL= 0.613D-02 DiagD=F ESCF= -3.310636 Diff=-0.115D-01 RMSDP= 0.156D-02. It= 7 PL= 0.607D-03 DiagD=F ESCF= -3.320354 Diff=-0.972D-02 RMSDP= 0.951D-04. It= 8 PL= 0.326D-03 DiagD=F ESCF= -3.315474 Diff= 0.488D-02 RMSDP= 0.492D-04. It= 9 PL= 0.188D-03 DiagD=F ESCF= -3.315487 Diff=-0.135D-04 RMSDP= 0.578D-04. It= 10 PL= 0.177D-04 DiagD=F ESCF= -3.315499 Diff=-0.121D-04 RMSDP= 0.309D-05. It= 11 PL= 0.925D-05 DiagD=F ESCF= -3.315493 Diff= 0.644D-05 RMSDP= 0.136D-05. It= 12 PL= 0.509D-05 DiagD=F ESCF= -3.315493 Diff=-0.114D-07 RMSDP= 0.136D-05. It= 13 PL= 0.622D-06 DiagD=F ESCF= -3.315493 Diff=-0.735D-08 RMSDP= 0.119D-06. It= 14 PL= 0.286D-06 DiagD=F ESCF= -3.315493 Diff= 0.360D-08 RMSDP= 0.627D-07. Energy= -0.121844497093 NIter= 15. Dipole moment= -0.000004 1.801049 0.000171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078563 0.000004201 0.000022801 2 6 -0.000079145 0.000005335 -0.000075765 3 1 -0.000049541 0.000022530 0.000026866 4 1 0.000049662 0.000022820 0.000017092 5 6 0.000001647 0.000006132 -0.000092172 6 8 0.000014437 -0.000006501 0.000021055 7 6 0.000000298 0.000009259 0.000075260 8 8 -0.000017181 -0.000008568 -0.000028582 9 8 0.000001261 -0.000055207 0.000033446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092172 RMS 0.000041293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055475 RMS 0.000027322 Search for a local minimum. Step number 8 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2201243E-06 0.1507504E-05 0.1460190 Update second derivatives using D2CorL and points 7 8 Trust test= 9.56D-01 RLast= 9.08D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 1.05507262D-07. Quartic linear search produced a step of -0.04257. Iteration 1 RMS(Cart)= 0.00078542 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00002 -0.00001 0.00005 0.00003 2.54859 R2 2.06076 -0.00001 -0.00002 0.00003 0.00001 2.06076 R3 2.82968 0.00002 0.00003 -0.00006 -0.00003 2.82965 R4 2.06076 -0.00001 -0.00002 0.00003 0.00001 2.06076 R5 2.82968 0.00002 0.00003 -0.00006 -0.00003 2.82965 R6 2.29879 0.00002 0.00000 0.00001 0.00001 2.29879 R7 2.66302 0.00004 0.00000 0.00004 0.00004 2.66306 R8 2.29878 0.00002 0.00000 0.00001 0.00001 2.29879 R9 2.66301 0.00004 0.00000 0.00005 0.00005 2.66305 A1 2.27606 -0.00006 0.00003 -0.00029 -0.00026 2.27580 A2 1.88458 0.00000 0.00000 0.00002 0.00001 1.88459 A3 2.12255 0.00005 -0.00002 0.00027 0.00025 2.12280 A4 2.27606 -0.00006 0.00003 -0.00029 -0.00026 2.27580 A5 1.88458 0.00000 0.00000 0.00002 0.00001 1.88459 A6 2.12254 0.00005 -0.00002 0.00028 0.00025 2.12280 A7 2.35093 0.00000 -0.00010 0.00031 0.00021 2.35115 A8 1.88962 0.00000 0.00001 -0.00002 -0.00001 1.88961 A9 2.04263 0.00000 0.00009 -0.00029 -0.00020 2.04242 A10 2.35093 0.00000 -0.00010 0.00032 0.00022 2.35114 A11 1.88962 0.00000 0.00001 -0.00002 -0.00001 1.88961 A12 2.04264 0.00000 0.00009 -0.00029 -0.00021 2.04243 A13 1.87637 -0.00001 -0.00001 0.00001 0.00000 1.87637 D1 -0.00017 0.00000 -0.00001 -0.00037 -0.00038 -0.00055 D2 3.14064 0.00005 0.00009 0.00138 0.00147 -3.14107 D3 -3.14133 0.00000 -0.00007 0.00086 0.00079 -3.14054 D4 -3.14135 0.00001 -0.00007 0.00074 0.00067 -3.14068 D5 0.00091 -0.00005 -0.00003 -0.00318 -0.00320 -0.00229 D6 0.00063 0.00001 -0.00012 0.00184 0.00172 0.00235 D7 3.14099 -0.00001 0.00012 0.00035 0.00047 3.14146 D8 -0.00004 -0.00003 -0.00003 -0.00123 -0.00126 -0.00130 D9 -0.00131 0.00003 0.00022 0.00192 0.00213 0.00083 D10 -0.00092 0.00003 0.00001 0.00234 0.00235 0.00143 D11 3.14121 -0.00002 0.00004 -0.00078 -0.00074 3.14046 D12 0.00061 0.00000 0.00001 -0.00079 -0.00077 -0.00016 D13 -3.14053 -0.00002 -0.00011 -0.00205 -0.00216 3.14050 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-2.788012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674328 1.311837 0.000512 2 6 0 -0.674326 1.311837 -0.000401 3 1 0 1.381017 2.142381 0.000728 4 1 0 -1.381016 2.142379 -0.000686 5 6 0 1.136526 -0.112429 -0.001009 6 8 0 2.222979 -0.659615 -0.000188 7 6 0 -1.136524 -0.112430 0.000482 8 8 0 -2.222981 -0.659610 0.000318 9 8 0 0.000000 -0.945638 0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090509 2.216808 0.000000 4 H 2.216809 1.090509 2.762033 0.000000 5 C 1.497385 2.303848 2.268027 3.379671 0.000000 6 O 2.506979 3.504426 2.925762 4.565080 1.216468 7 C 2.303850 1.497386 3.379672 2.268026 2.273050 8 O 3.504427 2.506977 4.565079 2.925756 3.403776 9 O 2.356037 2.356037 3.382760 3.382759 1.409230 6 7 8 9 6 O 0.000000 7 C 3.403774 0.000000 8 O 4.445960 1.216468 0.000000 9 O 2.241304 1.409228 2.241307 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674327 1.300663 -0.000507 2 6 0 0.674328 1.300661 0.000406 3 1 0 -1.381014 2.131207 -0.000722 4 1 0 1.381018 2.131203 0.000692 5 6 0 -1.136526 -0.123603 0.001015 6 8 0 -2.222980 -0.670788 0.000193 7 6 0 1.136524 -0.123606 -0.000477 8 8 0 2.222981 -0.670787 -0.000312 9 8 0 -0.000001 -0.956813 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3989123 2.4792892 1.7869336 Standard basis: VSTO-3G (5D, 7F) There are 30 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 139.0157019278 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 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= 4.851117 Diff= 0.515D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.730324 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253469 Diff=-0.523D+00 RMSDP= 0.416D-02. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.345695 Diff=-0.922D-01 RMSDP= 0.468D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315171 Diff= 0.305D-01 RMSDP= 0.194D-03. It= 6 PL= 0.828D-03 DiagD=F ESCF= -3.315407 Diff=-0.236D-03 RMSDP= 0.186D-03. It= 7 PL= 0.471D-04 DiagD=F ESCF= -3.315543 Diff=-0.136D-03 RMSDP= 0.101D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315477 Diff= 0.655D-04 RMSDP= 0.465D-05. It= 9 PL= 0.133D-04 DiagD=F ESCF= -3.315478 Diff=-0.122D-06 RMSDP= 0.506D-05. It= 10 PL= 0.210D-05 DiagD=F ESCF= -3.315478 Diff=-0.908D-07 RMSDP= 0.319D-06. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315478 Diff= 0.461D-07 RMSDP= 0.155D-06. It= 12 PL= 0.577D-06 DiagD=F ESCF= -3.315478 Diff=-0.144D-09 RMSDP= 0.182D-06. It= 13 PL= 0.564D-07 DiagD=F ESCF= -3.315478 Diff=-0.127D-09 RMSDP= 0.204D-07. Energy= -0.121843946045 NIter= 14. Dipole moment= -0.000003 1.801549 0.000682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066166 0.000009738 -0.000291342 2 6 -0.000066429 0.000009739 0.000183782 3 1 -0.000034330 0.000006118 0.000016863 4 1 0.000034475 0.000006182 0.000008101 5 6 -0.000010133 -0.000030779 0.000417551 6 8 0.000027729 0.000021647 -0.000120899 7 6 0.000010344 -0.000029256 -0.000195563 8 8 -0.000027974 0.000020834 0.000053872 9 8 0.000000153 -0.000014223 -0.000072364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417551 RMS 0.000117134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177164 RMS 0.000056171 Search for a local minimum. Step number 9 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1659536E-05 0.1968397E-05 0.8430899 Update second derivatives using D2CorL and points 8 9 Trust test=-1.98D+00 RLast= 5.90D-03 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74854. Iteration 1 RMS(Cart)= 0.00058800 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 0.00002 -0.00002 0.00000 -0.00002 2.54856 R2 2.06076 -0.00002 -0.00001 0.00000 -0.00001 2.06076 R3 2.82965 0.00001 0.00003 0.00000 0.00003 2.82967 R4 2.06076 -0.00002 -0.00001 0.00000 -0.00001 2.06076 R5 2.82965 0.00001 0.00003 0.00000 0.00003 2.82967 R6 2.29879 0.00001 0.00000 0.00000 0.00000 2.29879 R7 2.66306 0.00003 -0.00003 0.00000 -0.00003 2.66303 R8 2.29879 0.00002 -0.00001 0.00000 -0.00001 2.29879 R9 2.66305 0.00003 -0.00003 0.00000 -0.00003 2.66302 A1 2.27580 -0.00003 0.00020 0.00000 0.00020 2.27599 A2 1.88459 0.00000 -0.00001 0.00000 -0.00001 1.88458 A3 2.12280 0.00003 -0.00019 0.00000 -0.00019 2.12261 A4 2.27580 -0.00003 0.00020 0.00000 0.00020 2.27600 A5 1.88459 0.00000 -0.00001 0.00000 -0.00001 1.88458 A6 2.12280 0.00003 -0.00019 0.00000 -0.00019 2.12261 A7 2.35115 -0.00003 -0.00016 0.00000 -0.00016 2.35099 A8 1.88961 0.00000 0.00001 0.00000 0.00001 1.88962 A9 2.04242 0.00004 0.00015 0.00000 0.00015 2.04258 A10 2.35114 -0.00003 -0.00016 0.00000 -0.00016 2.35098 A11 1.88961 0.00000 0.00001 0.00000 0.00001 1.88962 A12 2.04243 0.00004 0.00015 0.00000 0.00015 2.04258 A13 1.87637 0.00000 0.00000 0.00000 0.00000 1.87637 D1 -0.00055 0.00001 0.00029 0.00000 0.00029 -0.00026 D2 -3.14107 -0.00009 -0.00110 0.00000 -0.00110 3.14101 D3 -3.14054 -0.00008 -0.00059 0.00000 -0.00059 -3.14113 D4 -3.14068 -0.00003 -0.00050 0.00000 -0.00050 -3.14118 D5 -0.00229 0.00018 0.00240 0.00000 0.00240 0.00011 D6 0.00235 -0.00011 -0.00129 0.00000 -0.00129 0.00106 D7 3.14146 0.00003 -0.00035 0.00000 -0.00035 3.14111 D8 -0.00130 0.00013 0.00095 0.00000 0.00095 -0.00035 D9 0.00083 -0.00006 -0.00160 0.00000 -0.00160 -0.00077 D10 0.00143 -0.00009 -0.00176 0.00000 -0.00176 -0.00033 D11 3.14046 0.00007 0.00056 0.00000 0.00056 3.14102 D12 -0.00016 -0.00001 0.00058 0.00000 0.00058 0.00042 D13 3.14050 0.00007 0.00162 0.00000 0.00162 -3.14107 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-7.003895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4974 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4974 -DE/DX = 0.0 ! ! R6 R(5,6) 1.2165 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.3936 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.979 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.6273 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.3937 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.9791 -DE/DX = 0.0 ! ! A6 A(4,2,7) 121.6272 -DE/DX = 0.0 ! ! A7 A(1,5,6) 134.7108 -DE/DX = 0.0 ! ! A8 A(1,5,9) 108.2667 -DE/DX = 0.0 ! ! A9 A(6,5,9) 117.0222 -DE/DX = 0.0 ! ! A10 A(2,7,8) 134.7106 -DE/DX = 0.0 ! ! A11 A(2,7,9) 108.2668 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.0226 -DE/DX = 0.0 ! ! A13 A(5,9,7) 107.5083 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0314 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 180.03 -DE/DX = -0.0001 ! ! D3 D(5,1,2,4) -179.9395 -DE/DX = -0.0001 ! ! D4 D(2,1,5,6) -179.9476 -DE/DX = 0.0 ! ! D5 D(2,1,5,9) -0.1311 -DE/DX = 0.0002 ! ! D6 D(3,1,5,6) 0.1346 -DE/DX = -0.0001 ! ! D7 D(1,2,7,8) 179.9926 -DE/DX = 0.0 ! ! D8 D(1,2,7,9) -0.0745 -DE/DX = 0.0001 ! ! D9 D(4,2,7,8) 0.0475 -DE/DX = -0.0001 ! ! D10 D(1,5,9,7) 0.0817 -DE/DX = -0.0001 ! ! D11 D(6,5,9,7) 179.9353 -DE/DX = 0.0001 ! ! D12 D(2,7,9,5) -0.0093 -DE/DX = 0.0 ! ! D13 D(8,7,9,5) -180.0628 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674328 1.311837 0.000512 2 6 0 -0.674326 1.311837 -0.000401 3 1 0 1.381017 2.142381 0.000728 4 1 0 -1.381016 2.142379 -0.000686 5 6 0 1.136526 -0.112429 -0.001009 6 8 0 2.222979 -0.659615 -0.000188 7 6 0 -1.136524 -0.112430 0.000482 8 8 0 -2.222981 -0.659610 0.000318 9 8 0 0.000000 -0.945638 0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090509 2.216808 0.000000 4 H 2.216809 1.090509 2.762033 0.000000 5 C 1.497385 2.303848 2.268027 3.379671 0.000000 6 O 2.506979 3.504426 2.925762 4.565080 1.216468 7 C 2.303850 1.497386 3.379672 2.268026 2.273050 8 O 3.504427 2.506977 4.565079 2.925756 3.403776 9 O 2.356037 2.356037 3.382760 3.382759 1.409230 6 7 8 9 6 O 0.000000 7 C 3.403774 0.000000 8 O 4.445960 1.216468 0.000000 9 O 2.241304 1.409228 2.241307 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674327 1.300663 -0.000507 2 6 0 0.674328 1.300661 0.000406 3 1 0 -1.381014 2.131207 -0.000722 4 1 0 1.381018 2.131203 0.000692 5 6 0 -1.136526 -0.123603 0.001015 6 8 0 -2.222980 -0.670788 0.000193 7 6 0 1.136524 -0.123606 -0.000477 8 8 0 2.222981 -0.670787 -0.000312 9 8 0 -0.000001 -0.956813 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3989123 2.4792892 1.7869336 ********************************************************************** 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 -- -1.56168 -1.46448 -1.39455 -1.28146 -0.99107 Alpha occ. eigenvalues -- -0.85090 -0.84149 -0.69443 -0.65610 -0.65402 Alpha occ. eigenvalues -- -0.61332 -0.57420 -0.56928 -0.56433 -0.47701 Alpha occ. eigenvalues -- -0.45215 -0.44344 -0.44185 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03506 0.04418 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11907 0.12557 0.13329 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153070 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809165 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.223867 7 C 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 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.687740 0.000000 0.000000 8 O 0.000000 6.223868 0.000000 9 O 0.000000 0.000000 6.252317 Mulliken atomic charges: 1 1 C -0.153069 2 C -0.153070 3 H 0.190836 4 H 0.190835 5 C 0.312260 6 O -0.223867 7 C 0.312260 8 O -0.223868 9 O -0.252317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037766 2 C 0.037766 3 H 0.000000 4 H 0.000000 5 C 0.312260 6 O -0.223867 7 C 0.312260 8 O -0.223868 9 O -0.252317 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H2O3|PCUSER|23-Mar-2011|0||# opt freq ram 1 geom=connectivity||maleic anhydride opt freq||0,1|C,0.6743282193,1.3 118374817,0.0005120021|C,-0.6743262524,1.3118372198,-0.0004006123|H,1. 3810165029,2.1423807698,0.000727828|H,-1.3810158878,2.1423794592,-0.00 06861505|C,1.1365255093,-0.1124286771,-0.0010093989|O,2.2229792627,-0. 6596149174,-0.0001879807|C,-1.1365242723,-0.1124297367,0.0004822713|O, -2.2229811206,-0.6596097663,0.0003178643|O,0.0000001389,-0.9456376231, 0.0002104268||Version=IA32W-G03RevE.01|State=1-A|HF=-0.1218439|RMSD=0. 000e+000|RMSF=1.171e-004|Thermal=0.|Dipole=0.0000049,1.8015489,-0.0006 822|PG=C01 [X(C4H2O3)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:33:11 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1,46=1/3; 99//99; ------------------------- maleic anhydride opt freq ------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_maleic_am1.chk Charge = 0 Multiplicity = 1 C,0,0.6743282193,1.3118374817,0.0005120021 C,0,-0.6743262524,1.3118372198,-0.0004006123 H,0,1.3810165029,2.1423807698,0.000727828 H,0,-1.3810158878,2.1423794592,-0.0006861505 C,0,1.1365255093,-0.1124286771,-0.0010093989 O,0,2.2229792627,-0.6596149174,-0.0001879807 C,0,-1.1365242723,-0.1124297367,0.0004822713 O,0,-2.2229811206,-0.6596097663,0.0003178643 O,0,0.0000001389,-0.9456376231,0.0002104268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4974 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4974 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.2165 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4092 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3936 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.979 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.6273 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 130.3937 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 107.9791 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 121.6272 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 134.7108 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2667 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 117.0222 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 134.7106 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 108.2668 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.0226 calculate D2E/DX2 analytically ! ! A13 A(5,9,7) 107.5083 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0314 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -179.97 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.9395 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) -179.9476 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,9) -0.1311 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,6) 0.1346 calculate D2E/DX2 analytically ! ! D7 D(1,2,7,8) 179.9926 calculate D2E/DX2 analytically ! ! D8 D(1,2,7,9) -0.0745 calculate D2E/DX2 analytically ! ! D9 D(4,2,7,8) 0.0475 calculate D2E/DX2 analytically ! ! D10 D(1,5,9,7) 0.0817 calculate D2E/DX2 analytically ! ! D11 D(6,5,9,7) 179.9353 calculate D2E/DX2 analytically ! ! D12 D(2,7,9,5) -0.0093 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,5) 179.9372 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674328 1.311837 0.000512 2 6 0 -0.674326 1.311837 -0.000401 3 1 0 1.381017 2.142381 0.000728 4 1 0 -1.381016 2.142379 -0.000686 5 6 0 1.136526 -0.112429 -0.001009 6 8 0 2.222979 -0.659615 -0.000188 7 6 0 -1.136524 -0.112430 0.000482 8 8 0 -2.222981 -0.659610 0.000318 9 8 0 0.000000 -0.945638 0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090509 2.216808 0.000000 4 H 2.216809 1.090509 2.762033 0.000000 5 C 1.497385 2.303848 2.268027 3.379671 0.000000 6 O 2.506979 3.504426 2.925762 4.565080 1.216468 7 C 2.303850 1.497386 3.379672 2.268026 2.273050 8 O 3.504427 2.506977 4.565079 2.925756 3.403776 9 O 2.356037 2.356037 3.382760 3.382759 1.409230 6 7 8 9 6 O 0.000000 7 C 3.403774 0.000000 8 O 4.445960 1.216468 0.000000 9 O 2.241304 1.409228 2.241307 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674327 1.300663 -0.000507 2 6 0 0.674328 1.300661 0.000406 3 1 0 -1.381014 2.131207 -0.000722 4 1 0 1.381018 2.131203 0.000692 5 6 0 -1.136526 -0.123603 0.001015 6 8 0 -2.222980 -0.670788 0.000193 7 6 0 1.136524 -0.123606 -0.000477 8 8 0 2.222981 -0.670787 -0.000312 9 8 0 -0.000001 -0.956813 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3989123 2.4792892 1.7869336 Standard basis: VSTO-3G (5D, 7F) There are 30 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 139.0157019278 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_maleic_a m1.chk 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, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. 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= 4.850870 Diff= 0.515D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.730334 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253469 Diff=-0.523D+00 RMSDP= 0.416D-02. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.345700 Diff=-0.922D-01 RMSDP= 0.468D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315171 Diff= 0.305D-01 RMSDP= 0.194D-03. It= 6 PL= 0.827D-03 DiagD=F ESCF= -3.315407 Diff=-0.236D-03 RMSDP= 0.185D-03. It= 7 PL= 0.470D-04 DiagD=F ESCF= -3.315543 Diff=-0.136D-03 RMSDP= 0.101D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315477 Diff= 0.655D-04 RMSDP= 0.462D-05. It= 9 PL= 0.133D-04 DiagD=F ESCF= -3.315478 Diff=-0.121D-06 RMSDP= 0.502D-05. It= 10 PL= 0.210D-05 DiagD=F ESCF= -3.315478 Diff=-0.895D-07 RMSDP= 0.304D-06. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315478 Diff= 0.455D-07 RMSDP= 0.139D-06. It= 12 PL= 0.575D-06 DiagD=F ESCF= -3.315478 Diff=-0.128D-09 RMSDP= 0.153D-06. It= 13 PL= 0.563D-07 DiagD=F ESCF= -3.315478 Diff=-0.773D-10 RMSDP= 0.118D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 22 J= 20 Difference= 1.9178501169D-04 Max difference between analytic and numerical forces: I= 22 Difference= 1.2013137035D-04 Energy= -0.121843946045 NIter= 14. Dipole moment= -0.000003 1.801549 0.000682 ********************************************************************** 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 -- -1.56168 -1.46448 -1.39455 -1.28146 -0.99107 Alpha occ. eigenvalues -- -0.85090 -0.84149 -0.69443 -0.65610 -0.65402 Alpha occ. eigenvalues -- -0.61332 -0.57420 -0.56928 -0.56433 -0.47701 Alpha occ. eigenvalues -- -0.45215 -0.44344 -0.44185 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03506 0.04418 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11907 0.12557 0.13329 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153070 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809165 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.223867 7 C 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 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.687740 0.000000 0.000000 8 O 0.000000 6.223868 0.000000 9 O 0.000000 0.000000 6.252317 Mulliken atomic charges: 1 1 C -0.153069 2 C -0.153070 3 H 0.190836 4 H 0.190835 5 C 0.312260 6 O -0.223867 7 C 0.312260 8 O -0.223868 9 O -0.252317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037766 2 C 0.037766 3 H 0.000000 4 H 0.000000 5 C 0.312260 6 O -0.223867 7 C 0.312260 8 O -0.223868 9 O -0.252317 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.227339 2 C -0.227337 3 H 0.204188 4 H 0.204193 5 C 1.146946 6 O -0.689048 7 C 1.146956 8 O -0.689049 9 O -0.869269 Sum of APT charges= 0.00024 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023152 2 C -0.023144 3 H 0.000000 4 H 0.000000 5 C 1.146946 6 O -0.689048 7 C 1.146956 8 O -0.689049 9 O -0.869269 Sum of APT charges= 0.00024 Full mass-weighted force constant matrix: Low frequencies --- -7.7374 -0.1530 -0.0260 0.0724 3.8942 4.5037 Low frequencies --- 155.6180 265.9692 382.6743 Diagonal vibrational polarizability: 11.9088947 7.3243111 5.1642645 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 155.6180 265.9692 382.6743 Red. masses -- 15.8573 3.6787 13.5028 Frc consts -- 0.2263 0.1533 1.1650 IR Inten -- 1.0465 0.0000 23.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.27 0.02 -0.21 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 3 1 0.00 0.00 0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 4 1 0.00 0.00 0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 0.14 0.01 -0.19 0.00 6 8 0.00 0.00 0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 8 8 0.00 0.00 0.47 0.00 0.00 0.14 0.31 0.47 0.00 9 8 0.00 0.00 -0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 5 6 A A A Frequencies -- 522.0887 597.9626 696.9386 Red. masses -- 6.3595 3.2356 11.6368 Frc consts -- 1.0213 0.6816 3.3302 IR Inten -- 12.1819 3.3189 0.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 -0.01 2 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.01 3 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 -0.03 4 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.03 5 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.02 6 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.13 0.00 7 6 -0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 -0.02 8 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.13 0.00 9 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 7 8 9 A A A Frequencies -- 703.8783 761.2667 913.1503 Red. masses -- 3.6193 8.2805 1.5777 Frc consts -- 1.0565 2.8274 0.7751 IR Inten -- 0.0001 9.5051 116.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 2 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 3 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 4 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 6 -0.01 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 6 8 -0.01 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 7 6 0.01 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 8 8 0.01 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 9 8 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 10 11 12 A A A Frequencies -- 977.1563 1052.0142 1086.2670 Red. masses -- 1.6984 2.3521 4.4733 Frc consts -- 0.9554 1.5337 3.1099 IR Inten -- 0.0000 22.1175 0.6669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.04 -0.13 0.00 -0.01 0.31 0.00 2 6 0.00 0.00 0.17 0.04 0.13 0.00 0.01 0.31 0.00 3 1 0.00 0.00 0.68 -0.42 -0.52 0.00 -0.57 -0.17 0.00 4 1 0.00 0.00 -0.68 -0.42 0.52 0.00 0.57 -0.17 0.00 5 6 0.00 0.00 0.06 0.03 0.07 0.00 -0.05 -0.07 0.00 6 8 0.00 0.00 -0.01 0.08 0.01 0.00 -0.14 -0.07 0.00 7 6 0.00 0.00 -0.06 0.03 -0.07 0.00 0.05 -0.07 0.00 8 8 0.00 0.00 0.01 0.08 -0.01 0.00 0.14 -0.07 0.00 9 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.18 0.00 13 14 15 A A A Frequencies -- 1097.8440 1199.5540 1300.7242 Red. masses -- 1.2546 5.0932 2.4941 Frc consts -- 0.8909 4.3180 2.4862 IR Inten -- 19.2834 275.1887 0.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.06 0.06 0.00 0.08 0.23 0.00 2 6 -0.01 0.04 0.00 -0.06 -0.06 0.00 0.08 -0.23 0.00 3 1 0.51 0.48 0.00 0.39 0.43 0.00 -0.57 -0.34 0.00 4 1 -0.51 0.48 0.00 0.39 -0.43 0.00 -0.57 0.34 0.00 5 6 -0.02 0.01 0.00 0.19 -0.22 0.00 0.03 -0.08 0.00 6 8 -0.02 -0.01 0.00 0.06 0.01 0.00 -0.04 -0.02 0.00 7 6 0.02 0.01 0.00 0.19 0.22 0.00 0.03 0.08 0.00 8 8 0.02 -0.01 0.00 0.06 -0.01 0.00 -0.04 0.02 0.00 9 8 0.00 -0.11 0.00 -0.36 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1383.9859 1771.9676 2113.3024 Red. masses -- 8.2071 8.1936 13.1811 Frc consts -- 9.2620 15.1579 34.6837 IR Inten -- 135.4355 3.7364 711.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 2 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 3 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 4 1 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 5 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 6 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 7 6 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 8 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 9 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 2195.5262 3240.1225 3252.4071 Red. masses -- 12.8632 1.0817 1.0972 Frc consts -- 36.5324 6.6909 6.8382 IR Inten -- 50.3304 112.8941 107.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 0.00 2 6 0.02 0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 3 1 -0.07 0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 0.00 4 1 0.07 0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 0.00 5 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 282.03875 727.926861009.96546 X 1.00000 0.00000 0.00014 Y 0.00000 1.00000 -0.00003 Z -0.00014 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30710 0.11899 0.08576 Rotational constants (GHZ): 6.39891 2.47929 1.78693 Zero-point vibrational energy 153543.2 (Joules/Mol) 36.69770 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.90 382.67 550.58 751.17 860.33 (Kelvin) 1002.74 1012.72 1095.29 1313.82 1405.91 1513.61 1562.89 1579.55 1725.89 1871.45 1991.24 2549.46 3040.57 3158.87 4661.81 4679.48 Zero-point correction= 0.058482 (Hartree/Particle) Thermal correction to Energy= 0.063635 Thermal correction to Enthalpy= 0.064579 Thermal correction to Gibbs Free Energy= 0.029331 Sum of electronic and zero-point Energies= -0.063362 Sum of electronic and thermal Energies= -0.058209 Sum of electronic and thermal Enthalpies= -0.057265 Sum of electronic and thermal Free Energies= -0.092513 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.931 18.000 74.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.154 12.039 7.697 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.735 1.622 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.322543D-13 -13.491413 -31.065126 Total V=0 0.255953D+14 13.408161 30.873431 Vib (Bot) 0.518911D-26 -26.284907 -60.523236 Vib (Bot) 1 0.130084D+01 0.114225 0.263012 Vib (Bot) 2 0.728115D+00 -0.137800 -0.317296 Vib (Bot) 3 0.471594D+00 -0.326432 -0.751637 Vib (Bot) 4 0.308577D+00 -0.510637 -1.175784 Vib (Bot) 5 0.250237D+00 -0.601648 -1.385345 Vib (V=0) 0.411780D+01 0.614666 1.415320 Vib (V=0) 1 0.189363D+01 0.277294 0.638493 Vib (V=0) 2 0.138326D+01 0.140904 0.324444 Vib (V=0) 3 0.118731D+01 0.074566 0.171694 Vib (V=0) 4 0.108755D+01 0.036451 0.083931 Vib (V=0) 5 0.105912D+01 0.024946 0.057441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163004D+06 5.212198 12.001529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066165 0.000009736 -0.000291354 2 6 -0.000066432 0.000009741 0.000183758 3 1 -0.000034328 0.000006120 0.000016872 4 1 0.000034478 0.000006180 0.000008106 5 6 -0.000010145 -0.000030781 0.000417527 6 8 0.000027730 0.000021642 -0.000120883 7 6 0.000010336 -0.000029253 -0.000195584 8 8 -0.000027975 0.000020841 0.000053888 9 8 0.000000170 -0.000014225 -0.000072330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417527 RMS 0.000117130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177149 RMS 0.000056169 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01031 0.01178 0.02323 0.03236 0.06011 Eigenvalues --- 0.07751 0.09028 0.09523 0.12223 0.16708 Eigenvalues --- 0.23844 0.29592 0.33016 0.36220 0.38108 Eigenvalues --- 0.39461 0.42085 0.51558 0.77600 1.19091 Eigenvalues --- 1.203791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 21.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056366 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 0.00002 0.00000 0.00005 0.00005 2.54864 R2 2.06076 -0.00002 0.00000 -0.00005 -0.00005 2.06071 R3 2.82965 0.00001 0.00000 0.00000 0.00000 2.82965 R4 2.06076 -0.00002 0.00000 -0.00005 -0.00005 2.06071 R5 2.82965 0.00001 0.00000 0.00000 0.00000 2.82965 R6 2.29879 0.00001 0.00000 0.00001 0.00001 2.29880 R7 2.66306 0.00003 0.00000 0.00003 0.00003 2.66309 R8 2.29879 0.00002 0.00000 0.00001 0.00001 2.29880 R9 2.66305 0.00003 0.00000 0.00003 0.00003 2.66309 A1 2.27580 -0.00003 0.00000 -0.00032 -0.00032 2.27548 A2 1.88459 0.00000 0.00000 0.00000 0.00000 1.88459 A3 2.12280 0.00003 0.00000 0.00032 0.00032 2.12312 A4 2.27580 -0.00003 0.00000 -0.00032 -0.00032 2.27548 A5 1.88459 0.00000 0.00000 0.00000 0.00000 1.88459 A6 2.12280 0.00003 0.00000 0.00032 0.00032 2.12312 A7 2.35115 -0.00003 0.00000 -0.00019 -0.00019 2.35096 A8 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A9 2.04242 0.00004 0.00000 0.00018 0.00018 2.04260 A10 2.35114 -0.00003 0.00000 -0.00018 -0.00018 2.35096 A11 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A12 2.04243 0.00004 0.00000 0.00017 0.00017 2.04260 A13 1.87637 0.00000 0.00000 -0.00001 -0.00001 1.87636 D1 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D2 -3.14107 -0.00009 0.00000 -0.00052 -0.00052 3.14159 D3 -3.14054 -0.00008 0.00000 -0.00106 -0.00106 3.14159 D4 -3.14068 -0.00003 0.00000 -0.00091 -0.00091 -3.14159 D5 -0.00229 0.00018 0.00000 0.00229 0.00229 0.00000 D6 0.00235 -0.00011 0.00000 -0.00235 -0.00235 0.00000 D7 3.14146 0.00003 0.00000 0.00013 0.00013 3.14159 D8 -0.00130 0.00013 0.00000 0.00130 0.00130 0.00000 D9 0.00083 -0.00006 0.00000 -0.00083 -0.00083 0.00000 D10 0.00143 -0.00009 0.00000 -0.00143 -0.00143 0.00000 D11 3.14046 0.00007 0.00000 0.00113 0.00113 3.14159 D12 -0.00016 -0.00001 0.00000 0.00016 0.00016 0.00000 D13 3.14050 0.00007 0.00000 0.00110 0.00110 -3.14159 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-7.035199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C4H2O3|PCUSER|23-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||maleic anhydride opt fr eq||0,1|C,0.6743282193,1.3118374817,0.0005120021|C,-0.6743262524,1.311 8372198,-0.0004006123|H,1.3810165029,2.1423807698,0.000727828|H,-1.381 0158878,2.1423794592,-0.0006861505|C,1.1365255093,-0.1124286771,-0.001 0093989|O,2.2229792627,-0.6596149174,-0.0001879807|C,-1.1365242723,-0. 1124297367,0.0004822713|O,-2.2229811206,-0.6596097663,0.0003178643|O,0 .0000001389,-0.9456376231,0.0002104268||Version=IA32W-G03RevE.01|State =1-A|HF=-0.1218439|RMSD=0.000e+000|RMSF=1.171e-004|ZeroPoint=0.0584815 |Thermal=0.0636347|Dipole=0.000005,1.8015488,-0.0006822|DipoleDeriv=-0 .27858,-0.0096614,-0.000077,0.1260923,-0.2161171,0.0007383,-0.0000104, -0.0001336,-0.1873209,-0.2785815,0.0096536,0.0000039,-0.1260853,-0.216 1095,-0.0005472,0.0000067,0.0000434,-0.1873214,0.2140899,0.1240131,0.0 000812,0.1331733,0.2022431,-0.000008,0.0002746,0.0000338,0.1962298,0.2 141079,-0.1240247,0.0000729,-0.1331832,0.2022451,-0.0000565,0.0001497, -0.0000202,0.1962275,2.0275498,-0.032889,-0.0010473,-0.1717858,0.95610 41,-0.0001646,-0.0006147,-0.0002983,0.4571855,-1.1858282,0.1519349,0.0 006477,0.3741288,-0.5758003,-0.0003149,-0.0005428,0.0001896,-0.305517, 2.0275726,0.0328765,-0.0005466,0.1717809,0.9561066,0.0004309,-0.000297 3,-0.0000725,0.4571873,-1.1858322,-0.151946,0.0003525,-0.3741314,-0.57 57966,0.0001327,-0.0000768,0.000002,-0.3055193,-1.5542105,0.0000126,0. 0005172,0.0000017,-0.7323372,-0.0002101,0.0011139,0.0002387,-0.3212591 |PG=C01 [X(C4H2O3)]|NImag=0||0.95756245,0.13837590,0.65511859,0.000307 81,0.00020996,0.13943533,-0.61083551,-0.01300207,-0.00032605,0.9575626 4,0.01300130,-0.07213880,0.00000658,-0.13837547,0.65511787,-0.00032786 ,-0.00001252,-0.06271011,0.00032699,-0.00014809,0.13943422,-0.16046613 ,-0.14489701,-0.00004335,-0.02765108,-0.02320788,-0.00001087,0.1838448 5,-0.14622698,-0.20690851,-0.00005247,-0.00350830,0.00438491,-0.000002 31,0.16159638,0.23564678,-0.00002306,-0.00003469,-0.04284888,-0.000015 76,-0.00001539,0.00551028,0.00005568,0.00008064,0.02379185,-0.02765104 ,0.02320729,-0.00000634,-0.16046647,0.14489747,-0.00005344,-0.00013057 ,-0.00024984,-0.00000040,0.18384497,0.00350821,0.00438545,0.00000509,0 .14622713,-0.20690788,0.00005692,0.00024978,0.00064269,0.00000126,-0.1 6159633,0.23564618,-0.00001348,0.00001852,0.00551019,-0.00004256,0.000 04741,-0.04284890,-0.00000089,-0.00000046,-0.00107014,0.00006589,-0.00 007773,0.02379187,-0.07032832,0.06063599,0.00009950,-0.05855990,0.0551 0149,0.00001356,0.00866885,-0.01164185,-0.00000707,-0.00412841,-0.0024 0398,-0.00000717,1.22012743,0.03636895,-0.23448163,-0.00016205,0.05981 779,-0.03142237,-0.00001006,0.00227708,-0.02844049,-0.00002476,-0.0004 2929,-0.00392317,-0.00000327,-0.39670167,0.71369063,0.00008038,-0.0001 4563,-0.08634704,-0.00002540,-0.00002742,0.01056677,0.00000932,-0.0000 2613,0.00723793,-0.00000571,0.00000446,0.01045262,0.00022994,-0.000225 94,0.16579112,-0.02784421,0.02674113,-0.00002263,0.00246106,0.00433995 ,0.00000476,-0.00171387,-0.00020216,0.00000114,0.00014720,-0.00026517, 0.00000147,-0.80899362,0.42293865,-0.00055589,0.95923923,0.04523373,-0 .02817536,-0.00000104,-0.00020548,-0.00587997,-0.00000364,0.00070632,0 .00040763,-0.00000043,0.00070990,0.00115691,0.00000063,0.39636532,-0.2 6453568,0.00027301,-0.43608554,0.28065613,-0.00000058,-0.00002487,0.01 826724,0.00001086,0.00000318,0.00000882,-0.00000330,0.00000170,-0.0006 1226,0.00000084,-0.00000087,-0.00149258,-0.00053517,0.00030028,-0.0536 5719,0.00053252,-0.00027234,0.02278717,-0.05856024,-0.05510103,-0.0000 1230,-0.07032741,-0.06063497,0.00006442,-0.00412766,0.00240348,-0.0000 0338,0.00866856,0.01164175,-0.00000180,-0.15946705,-0.03260072,0.00009 810,0.01605096,-0.00186764,0.00001027,1.22013823,-0.05981684,-0.031422 80,-0.00000156,-0.03637018,-0.23448183,0.00007874,0.00042950,-0.003923 10,-0.00000355,-0.00227768,-0.02844035,0.00001773,0.03260173,0.0632311 6,-0.00002112,-0.02187960,-0.00538036,-0.00000776,0.39669523,0.7136850 8,-0.00004098,-0.00000409,0.01056736,0.00006235,0.00008581,-0.08634776 ,-0.00000320,-0.00000503,0.01045238,0.00000001,0.00001307,0.00723755,0 .00008159,-0.00001922,-0.00907339,-0.00000008,0.00000346,0.00435780,-0 .00004304,-0.00004673,0.16579056,0.00246102,-0.00433948,0.00000198,-0. 02784455,-0.02674090,-0.00000384,0.00014707,0.00026541,-0.00000032,-0. 00171388,0.00020199,0.00000003,0.01604941,0.02187911,-0.00001957,-0.00 945290,-0.00114150,-0.00000071,-0.80900048,-0.42293536,-0.00009723,0.9 5924405,0.00020669,-0.00588156,-0.00000023,-0.04523354,-0.02817668,0.0 0001591,-0.00071012,0.00115746,-0.00000124,-0.00070639,0.00040762,-0.0 0000110,0.00186650,-0.00538062,0.00000303,0.00114015,0.00166998,-0.000 00010,-0.39636624,-0.26452730,-0.00003973,0.43608537,0.28064898,0.0000 0937,0.00000289,0.00000851,0.00000713,0.00001767,0.01826813,0.00000068 ,0.00000070,-0.00149264,-0.00000029,-0.00000019,-0.00061222,0.00000009 ,0.00000753,0.00435751,0.00000042,-0.00000124,-0.00080058,-0.00009764, -0.00004957,-0.05365651,0.00007866,0.00003264,0.02278650,-0.00433948,- 0.03161912,0.00000100,-0.00434107,0.03161637,-0.00001364,0.00142974,-0 .00243620,-0.00000684,0.00143057,0.00243658,-0.00000136,-0.14337153,-0 .11355294,0.00018836,-0.12989201,-0.00371539,-0.00001424,-0.14337695,0 .11355499,0.00004028,-0.12988814,0.00371881,0.00000205,0.55235226,-0.0 3065666,-0.08049203,-0.00000440,0.03065683,-0.08049222,0.00002542,0.00 355490,-0.00296601,-0.00000190,-0.00355404,-0.00296608,-0.00000179,-0. 13581451,-0.20874321,0.00016544,0.00326332,0.02008364,0.00000093,0.135 81743,-0.20874487,0.00001256,-0.00326299,0.02008323,-0.00001056,-0.000 00287,0.54423418,0.00000892,-0.00000931,0.01811533,0.00000122,0.000028 39,0.01811684,-0.00000383,0.00000320,-0.00096690,-0.00000057,-0.000001 72,-0.00096676,0.00012619,0.00013691,-0.04933093,0.00003793,0.00000328 ,0.01114349,-0.00001055,0.00003431,-0.04933142,0.00004040,-0.00001044, 0.01114358,-0.00019972,-0.00018455,0.04207911||-0.00006617,-0.00000974 ,0.00029135,0.00006643,-0.00000974,-0.00018376,0.00003433,-0.00000612, -0.00001687,-0.00003448,-0.00000618,-0.00000811,0.00001014,0.00003078, -0.00041753,-0.00002773,-0.00002164,0.00012088,-0.00001034,0.00002925, 0.00019558,0.00002798,-0.00002084,-0.00005389,-0.00000017,0.00001423,0 .00007233|||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:33:13 2011.