Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21576.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21577. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------- maleic_acid_4579 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6743 -0.7562 0. C -0.6743 -0.7562 0. C 1.5764 0.261 0. C -1.5764 0.261 0. O 2.7814 0.027 0. O -2.7814 0.027 0. O 1.3039 1.451 0. O -1.3039 1.451 0. H 1.0849 -1.6668 0. H -1.0849 -1.6668 0. H 3.3687 0.6841 0. H -3.3687 0.6841 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 estimate D2E/DX2 ! ! R2 R(1,3) 1.3596 estimate D2E/DX2 ! ! R3 R(1,9) 0.9989 estimate D2E/DX2 ! ! R4 R(2,4) 1.3596 estimate D2E/DX2 ! ! R5 R(2,10) 0.9989 estimate D2E/DX2 ! ! R6 R(3,5) 1.2275 estimate D2E/DX2 ! ! R7 R(3,7) 1.2208 estimate D2E/DX2 ! ! R8 R(4,6) 1.2275 estimate D2E/DX2 ! ! R9 R(4,8) 1.2208 estimate D2E/DX2 ! ! R10 R(5,11) 0.8813 estimate D2E/DX2 ! ! R11 R(6,12) 0.8813 estimate D2E/DX2 ! ! A1 A(2,1,3) 131.5681 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.2712 estimate D2E/DX2 ! ! A3 A(3,1,9) 114.1607 estimate D2E/DX2 ! ! A4 A(1,2,4) 131.5681 estimate D2E/DX2 ! ! A5 A(1,2,10) 114.2712 estimate D2E/DX2 ! ! A6 A(4,2,10) 114.1607 estimate D2E/DX2 ! ! A7 A(1,3,5) 120.5786 estimate D2E/DX2 ! ! A8 A(1,3,7) 125.534 estimate D2E/DX2 ! ! A9 A(5,3,7) 113.8874 estimate D2E/DX2 ! ! A10 A(2,4,6) 120.5786 estimate D2E/DX2 ! ! A11 A(2,4,8) 125.534 estimate D2E/DX2 ! ! A12 A(6,4,8) 113.8874 estimate D2E/DX2 ! ! A13 A(3,5,11) 120.8 estimate D2E/DX2 ! ! A14 A(4,6,12) 120.8 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D7 D(9,1,3,5) 0.0 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D11 D(10,2,4,6) 0.0 estimate D2E/DX2 ! ! D12 D(10,2,4,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,5,11) 180.0 estimate D2E/DX2 ! ! D14 D(7,3,5,11) 0.0 estimate D2E/DX2 ! ! D15 D(2,4,6,12) 180.0 estimate D2E/DX2 ! ! D16 D(8,4,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 51 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348600 0.000000 3 C 1.359588 2.469888 0.000000 4 C 2.469888 1.359588 3.152800 0.000000 5 O 2.247949 3.543341 1.227510 4.364078 0.000000 6 O 3.543341 2.247949 4.364078 1.227510 5.562800 7 O 2.295240 2.963951 1.220801 3.116445 2.052019 8 O 2.963951 2.295240 3.116445 1.220801 4.326367 9 H 0.998892 1.980903 1.989469 3.286173 2.397305 10 H 1.980903 0.998892 3.286173 1.989469 4.221047 11 H 3.055201 4.291889 1.841563 4.963167 0.881307 12 H 4.291889 3.055201 4.963167 1.841563 6.185104 6 7 8 9 10 6 O 0.000000 7 O 4.326367 0.000000 8 O 2.052019 2.607800 0.000000 9 H 4.221047 3.125482 3.927727 0.000000 10 H 2.397305 3.927727 3.125482 2.169800 0.000000 11 H 6.185104 2.202620 4.735116 3.277571 5.035999 12 H 0.881307 4.735116 2.202620 5.035999 3.277571 11 12 11 H 0.000000 12 H 6.737400 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674300 1.018537 2 6 0 -0.000000 -0.674300 1.018537 3 6 0 0.000000 1.576400 0.001337 4 6 0 -0.000000 -1.576400 0.001337 5 8 0 0.000000 2.781400 0.235337 6 8 0 -0.000000 -2.781400 0.235337 7 8 0 0.000000 1.303900 -1.188663 8 8 0 -0.000000 -1.303900 -1.188663 9 1 0 0.000000 1.084900 1.929137 10 1 0 -0.000000 -1.084900 1.929137 11 1 0 0.000000 3.368700 -0.421763 12 1 0 -0.000000 -3.368700 -0.421763 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3448258 1.2708615 1.0587875 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.3457676902 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -455.600559507 A.U. after 13 cycles Convg = 0.9850D-08 -V/T = 2.0042 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18910 -19.18910 -19.10090 -19.10090 -10.30189 Alpha occ. eigenvalues -- -10.30189 -10.21887 -10.21808 -1.16290 -1.16201 Alpha occ. eigenvalues -- -0.99710 -0.98758 -0.84753 -0.77172 -0.70421 Alpha occ. eigenvalues -- -0.63313 -0.57728 -0.49719 -0.48414 -0.47426 Alpha occ. eigenvalues -- -0.47200 -0.45698 -0.45059 -0.37863 -0.36174 Alpha occ. eigenvalues -- -0.33397 -0.29649 -0.27867 -0.26803 -0.22074 Alpha virt. eigenvalues -- -0.09693 0.06420 0.09775 0.10037 0.11279 Alpha virt. eigenvalues -- 0.15240 0.19546 0.27790 0.28276 0.31491 Alpha virt. eigenvalues -- 0.32848 0.34764 0.46649 0.48666 0.52248 Alpha virt. eigenvalues -- 0.55806 0.56238 0.58866 0.61242 0.62049 Alpha virt. eigenvalues -- 0.63588 0.65187 0.67987 0.68459 0.70505 Alpha virt. eigenvalues -- 0.76845 0.83133 0.85202 0.90324 0.90342 Alpha virt. eigenvalues -- 0.91390 0.93187 0.93286 0.93842 0.98571 Alpha virt. eigenvalues -- 0.99137 1.00772 1.00942 1.04120 1.10254 Alpha virt. eigenvalues -- 1.13210 1.17321 1.22054 1.26204 1.30611 Alpha virt. eigenvalues -- 1.35159 1.36933 1.38378 1.42601 1.46781 Alpha virt. eigenvalues -- 1.50616 1.51592 1.62231 1.68500 1.69708 Alpha virt. eigenvalues -- 1.73307 1.76738 1.79225 1.84510 1.84894 Alpha virt. eigenvalues -- 1.86449 1.86983 1.94838 1.95382 1.96294 Alpha virt. eigenvalues -- 2.01618 2.03554 2.12886 2.13461 2.18626 Alpha virt. eigenvalues -- 2.18718 2.22965 2.27605 2.31997 2.54895 Alpha virt. eigenvalues -- 2.55614 2.57138 2.63010 2.64134 2.65309 Alpha virt. eigenvalues -- 2.76703 2.80199 2.83767 2.92558 2.94369 Alpha virt. eigenvalues -- 3.01007 3.05960 3.17278 3.29831 3.47537 Alpha virt. eigenvalues -- 3.86506 3.92732 4.08469 4.30204 4.32265 Alpha virt. eigenvalues -- 4.37586 4.61389 4.69581 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.110479 2 C -0.110479 3 C 0.494101 4 C 0.494101 5 O -0.493349 6 O -0.493349 7 O -0.460732 8 O -0.460732 9 H 0.154509 10 H 0.154509 11 H 0.415949 12 H 0.415949 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044031 2 C 0.044031 3 C 0.494101 4 C 0.494101 5 O -0.077400 6 O -0.077400 7 O -0.460732 8 O -0.460732 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 998.6802 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.3128 Tot= 3.3128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.157297399 RMS 0.055988832 Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02623 0.02623 0.02696 0.02696 0.02769 Eigenvalues --- 0.03006 0.03006 0.03973 0.03973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.47884 Eigenvalues --- 0.47884 0.53031 0.53031 0.55320 0.76530 Eigenvalues --- 0.76530 0.92132 0.92132 0.95029 0.95029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=7.457D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.837D-01. Angle between NR and scaled steps= 19.44 degrees. Angle between quadratic step and forces= 12.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09645925 RMS(Int)= 0.00215279 Iteration 2 RMS(Cart)= 0.00371765 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54848 0.01268 0.00000 0.01115 0.01115 2.55964 R2 2.56925 0.10556 0.00000 0.09475 0.09475 2.66400 R3 1.88763 0.08005 0.00000 0.07533 0.07533 1.96296 R4 2.56925 0.10556 0.00000 0.09475 0.09475 2.66400 R5 1.88763 0.08005 0.00000 0.07533 0.07533 1.96296 R6 2.31966 0.15730 0.00000 0.10451 0.10451 2.42417 R7 2.30698 0.03687 0.00000 0.02404 0.02404 2.33102 R8 2.31966 0.15730 0.00000 0.10451 0.10451 2.42417 R9 2.30698 0.03687 0.00000 0.02404 0.02404 2.33102 R10 1.66543 0.11214 0.00000 0.08313 0.08313 1.74856 R11 1.66543 0.11214 0.00000 0.08313 0.08313 1.74856 A1 2.29630 0.01626 0.00000 0.02023 0.02023 2.31653 A2 1.99441 -0.00969 0.00000 -0.01221 -0.01221 1.98220 A3 1.99248 -0.00657 0.00000 -0.00802 -0.00802 1.98446 A4 2.29630 0.01626 0.00000 0.02023 0.02023 2.31653 A5 1.99441 -0.00969 0.00000 -0.01221 -0.01221 1.98220 A6 1.99248 -0.00657 0.00000 -0.00802 -0.00802 1.98446 A7 2.10449 -0.05621 0.00000 -0.06742 -0.06742 2.03707 A8 2.19098 0.00016 0.00000 0.00019 0.00019 2.19117 A9 1.98771 0.05606 0.00000 0.06724 0.06724 2.05495 A10 2.10449 -0.05621 0.00000 -0.06742 -0.06742 2.03707 A11 2.19098 0.00016 0.00000 0.00019 0.00019 2.19117 A12 1.98771 0.05606 0.00000 0.06724 0.06724 2.05495 A13 2.10836 -0.03536 0.00000 -0.04754 -0.04754 2.06081 A14 2.10836 -0.03536 0.00000 -0.04754 -0.04754 2.06081 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.157297 0.002500 NO RMS Force 0.055989 0.001667 NO Maximum Displacement 0.268145 0.010000 NO RMS Displacement 0.096983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354503 0.000000 3 C 1.409727 2.532431 0.000000 4 C 2.532431 1.409727 3.267527 0.000000 5 O 2.293236 3.609036 1.282816 4.514465 0.000000 6 O 3.609036 2.293236 4.514465 1.282816 5.733625 7 O 2.351747 3.045874 1.233521 3.249576 2.154125 8 O 3.045874 2.351747 3.249576 1.233521 4.527670 9 H 1.038756 2.009726 2.059998 3.374032 2.411847 10 H 2.009726 1.038756 3.374032 2.059998 4.283300 11 H 3.136956 4.398945 1.902388 5.153738 0.925297 12 H 4.398945 3.136956 5.153738 1.902388 6.411947 6 7 8 9 10 6 O 0.000000 7 O 4.527670 0.000000 8 O 2.154125 2.766058 0.000000 9 H 4.283300 3.208593 4.042242 0.000000 10 H 2.411847 4.042242 3.208593 2.185293 0.000000 11 H 6.411947 2.308928 4.975156 3.336054 5.145155 12 H 0.925297 4.975156 2.308928 5.145155 3.336054 11 12 11 H 0.000000 12 H 7.021193 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.677251 -1.000277 2 6 0 -0.000000 -0.677251 -1.000277 3 6 0 -0.000000 1.633764 0.035298 4 6 0 -0.000000 -1.633764 0.035298 5 8 0 -0.000000 2.866813 -0.318547 6 8 0 -0.000000 -2.866813 -0.318547 7 8 0 -0.000000 1.383029 1.243067 8 8 0 -0.000000 -1.383029 1.243067 9 1 0 -0.000000 1.092646 -1.952359 10 1 0 -0.000000 -1.092646 -1.952359 11 1 0 -0.000000 3.510596 0.346070 12 1 0 -0.000000 -3.510596 0.346070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9767229 1.1851739 0.9890475 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.8778229692 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -455.676137746 A.U. after 15 cycles Convg = 0.3923D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.068049568 RMS 0.026370956 Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02623 0.02623 0.02696 0.02696 0.02769 Eigenvalues --- 0.03024 0.03024 0.03973 0.03973 0.15675 Eigenvalues --- 0.16000 0.16000 0.16015 0.21919 0.22000 Eigenvalues --- 0.24923 0.25000 0.25000 0.26990 0.47884 Eigenvalues --- 0.48626 0.53031 0.53142 0.56523 0.74107 Eigenvalues --- 0.76530 0.85377 0.92132 0.95029 1.03706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.87288 -0.87288 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.07307957 RMS(Int)= 0.00500387 Iteration 2 RMS(Cart)= 0.00864149 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55964 -0.00345 0.00864 -0.02702 -0.01838 2.54126 R2 2.66400 0.05129 0.07339 0.01600 0.08940 2.75339 R3 1.96296 0.03941 0.05835 0.01482 0.07317 2.03613 R4 2.66400 0.05129 0.07339 0.01600 0.08940 2.75339 R5 1.96296 0.03941 0.05835 0.01482 0.07317 2.03613 R6 2.42417 0.06805 0.08095 0.00093 0.08188 2.50605 R7 2.33102 -0.00752 0.01862 -0.04081 -0.02219 2.30882 R8 2.42417 0.06805 0.08095 0.00093 0.08188 2.50605 R9 2.33102 -0.00752 0.01862 -0.04081 -0.02219 2.30882 R10 1.74856 0.04822 0.06439 -0.00051 0.06388 1.81244 R11 1.74856 0.04822 0.06439 -0.00051 0.06388 1.81244 A1 2.31653 -0.00206 0.01567 -0.07080 -0.05513 2.26140 A2 1.98220 0.00155 -0.00946 0.04811 0.03866 2.02086 A3 1.98446 0.00051 -0.00621 0.02269 0.01647 2.00093 A4 2.31653 -0.00206 0.01567 -0.07080 -0.05513 2.26140 A5 1.98220 0.00155 -0.00946 0.04811 0.03866 2.02086 A6 1.98446 0.00051 -0.00621 0.02269 0.01647 2.00093 A7 2.03707 -0.03355 -0.05223 -0.05562 -0.10784 1.92923 A8 2.19117 0.00392 0.00014 0.02558 0.02573 2.21690 A9 2.05495 0.02964 0.05208 0.03003 0.08211 2.13706 A10 2.03707 -0.03355 -0.05223 -0.05562 -0.10784 1.92923 A11 2.19117 0.00392 0.00014 0.02558 0.02573 2.21690 A12 2.05495 0.02964 0.05208 0.03003 0.08211 2.13706 A13 2.06081 -0.03206 -0.03683 -0.16657 -0.20339 1.85742 A14 2.06081 -0.03206 -0.03683 -0.16657 -0.20339 1.85742 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.068050 0.002500 NO RMS Force 0.026371 0.001667 NO Maximum Displacement 0.189148 0.010000 NO RMS Displacement 0.077143 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344775 0.000000 3 C 1.457033 2.535275 0.000000 4 C 2.535275 1.457033 3.201037 0.000000 5 O 2.288512 3.593567 1.326145 4.475633 0.000000 6 O 3.593567 2.288512 4.475633 1.326145 5.708346 7 O 2.399851 3.049873 1.221777 3.150395 2.233804 8 O 3.049873 2.399851 3.150395 1.221777 4.475147 9 H 1.077475 2.056703 2.143172 3.449444 2.386040 10 H 2.056703 1.077475 3.449444 2.143172 4.326765 11 H 3.108702 4.340132 1.843290 5.023148 0.959102 12 H 4.340132 3.108702 5.023148 1.843290 6.313204 6 7 8 9 10 6 O 0.000000 7 O 4.475147 0.000000 8 O 2.233804 2.634225 0.000000 9 H 4.326765 3.286523 4.100380 0.000000 10 H 2.386040 4.100380 3.286523 2.282222 0.000000 11 H 6.313204 2.255500 4.801598 3.333816 5.165402 12 H 0.959102 4.801598 2.255500 5.165402 3.333816 11 12 11 H 0.000000 12 H 6.821007 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.672387 -1.041988 2 6 0 -0.000000 -0.672387 -1.041988 3 6 0 -0.000000 1.600519 0.081185 4 6 0 -0.000000 -1.600519 0.081185 5 8 0 -0.000000 2.854173 -0.351264 6 8 0 -0.000000 -2.854173 -0.351264 7 8 0 -0.000000 1.317112 1.269638 8 8 0 -0.000000 -1.317112 1.269638 9 1 0 -0.000000 1.141111 -2.012169 10 1 0 -0.000000 -1.141111 -2.012169 11 1 0 -0.000000 3.410504 0.429999 12 1 0 -0.000000 -3.410504 0.429999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6041610 1.2192662 1.0013977 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.7305004531 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -455.710774691 A.U. after 13 cycles Convg = 0.3170D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029923943 RMS 0.011124139 Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02623 0.02623 0.02697 0.02697 0.02769 Eigenvalues --- 0.03041 0.03041 0.03973 0.03973 0.15174 Eigenvalues --- 0.16000 0.16000 0.16263 0.22000 0.23140 Eigenvalues --- 0.25000 0.25000 0.25044 0.30517 0.44059 Eigenvalues --- 0.47884 0.50050 0.53031 0.56070 0.68578 Eigenvalues --- 0.76530 0.83633 0.92132 0.95029 1.04512 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.84387 0.58236 -0.42623 Cosine: 1.000 > 0.840 Length: 0.674 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.09950230 RMS(Int)= 0.00221945 Iteration 2 RMS(Cart)= 0.00360217 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54126 0.00719 0.00762 -0.00256 0.00507 2.54632 R2 2.75339 0.02341 0.02643 0.01853 0.04496 2.79835 R3 2.03613 0.00690 0.02069 -0.00299 0.01770 2.05383 R4 2.75339 0.02341 0.02643 0.01853 0.04496 2.79835 R5 2.03613 0.00690 0.02069 -0.00299 0.01770 2.05383 R6 2.50605 0.02992 0.03176 0.00608 0.03785 2.54390 R7 2.30882 -0.01392 0.01371 -0.03337 -0.01966 2.28917 R8 2.50605 0.02992 0.03176 0.00608 0.03785 2.54390 R9 2.30882 -0.01392 0.01371 -0.03337 -0.01966 2.28917 R10 1.81244 0.01616 0.02546 -0.00093 0.02453 1.83697 R11 1.81244 0.01616 0.02546 -0.00093 0.02453 1.83697 A1 2.26140 0.01611 0.01723 0.02475 0.04198 2.30337 A2 2.02086 -0.00632 -0.01124 0.00300 -0.00824 2.01262 A3 2.00093 -0.00979 -0.00599 -0.02775 -0.03374 1.96719 A4 2.26140 0.01611 0.01723 0.02475 0.04198 2.30337 A5 2.02086 -0.00632 -0.01124 0.00300 -0.00824 2.01262 A6 2.00093 -0.00979 -0.00599 -0.02775 -0.03374 1.96719 A7 1.92923 -0.00645 -0.01190 -0.01580 -0.02770 1.90153 A8 2.21690 0.01054 -0.00394 0.04559 0.04166 2.25855 A9 2.13706 -0.00409 0.01584 -0.02979 -0.01395 2.12311 A10 1.92923 -0.00645 -0.01190 -0.01580 -0.02770 1.90153 A11 2.21690 0.01054 -0.00394 0.04559 0.04166 2.25855 A12 2.13706 -0.00409 0.01584 -0.02979 -0.01395 2.12311 A13 1.85742 0.00046 0.01149 -0.03594 -0.02445 1.83297 A14 1.85742 0.00046 0.01149 -0.03594 -0.02445 1.83297 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029924 0.002500 NO RMS Force 0.011124 0.001667 NO Maximum Displacement 0.312551 0.010000 NO RMS Displacement 0.101695 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347457 0.000000 3 C 1.480823 2.584067 0.000000 4 C 2.584067 1.480823 3.328172 0.000000 5 O 2.302106 3.622580 1.346173 4.597357 0.000000 6 O 3.622580 2.302106 4.597357 1.346173 5.806044 7 O 2.436746 3.151660 1.211375 3.366824 2.233997 8 O 3.151660 2.436746 3.366824 1.211375 4.712297 9 H 1.086841 2.061369 2.148684 3.492097 2.353212 10 H 2.061369 1.086841 3.492097 2.148684 4.330977 11 H 3.129721 4.385547 1.853495 5.171717 0.972082 12 H 4.385547 3.129721 5.171717 1.853495 6.450713 6 7 8 9 10 6 O 0.000000 7 O 4.712297 0.000000 8 O 2.233997 2.965014 0.000000 9 H 4.330977 3.299077 4.199397 0.000000 10 H 2.353212 4.199397 3.299077 2.276895 0.000000 11 H 6.450713 2.235581 5.075963 3.313683 5.189253 12 H 0.972082 5.075963 2.235581 5.189253 3.313683 11 12 11 H 0.000000 12 H 7.004210 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.673728 -0.998237 2 6 0 -0.000000 -0.673728 -0.998237 3 6 0 -0.000000 1.664086 0.102684 4 6 0 -0.000000 -1.664086 0.102684 5 8 0 -0.000000 2.903022 -0.423831 6 8 0 -0.000000 -2.903022 -0.423831 7 8 0 -0.000000 1.482507 1.300373 8 8 0 -0.000000 -1.482507 1.300373 9 1 0 -0.000000 1.138447 -1.980714 10 1 0 -0.000000 -1.138447 -1.980714 11 1 0 -0.000000 3.502105 0.341703 12 1 0 -0.000000 -3.502105 0.341703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4895920 1.1367264 0.9417242 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.4280950362 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -455.714848751 A.U. after 13 cycles Convg = 0.2783D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014704388 RMS 0.004972952 Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.51D-01 RLast= 1.49D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02623 0.02623 0.02697 0.02697 0.02769 Eigenvalues --- 0.03017 0.03017 0.03973 0.03973 0.15129 Eigenvalues --- 0.16000 0.16000 0.17345 0.21316 0.22000 Eigenvalues --- 0.25000 0.25000 0.27877 0.32985 0.46337 Eigenvalues --- 0.47884 0.50017 0.53031 0.62301 0.66379 Eigenvalues --- 0.76530 0.83124 0.92132 0.95029 1.04728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.66627 0.35979 0.12926 -0.15531 Cosine: 0.945 > 0.710 Length: 0.663 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04108965 RMS(Int)= 0.00041505 Iteration 2 RMS(Cart)= 0.00102295 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54632 -0.00647 -0.00044 -0.00654 -0.00698 2.53935 R2 2.79835 0.00406 0.00204 0.00964 0.01168 2.81003 R3 2.05383 0.00011 0.00770 -0.00510 0.00260 2.05643 R4 2.79835 0.00406 0.00204 0.00964 0.01168 2.81003 R5 2.05383 0.00011 0.00770 -0.00510 0.00260 2.05643 R6 2.54390 0.01470 0.00574 0.01145 0.01718 2.56108 R7 2.28917 -0.00029 0.00971 -0.01271 -0.00299 2.28618 R8 2.54390 0.01470 0.00574 0.01145 0.01718 2.56108 R9 2.28917 -0.00029 0.00971 -0.01271 -0.00299 2.28618 R10 1.83697 0.00359 0.00639 0.00097 0.00736 1.84433 R11 1.83697 0.00359 0.00639 0.00097 0.00736 1.84433 A1 2.30337 -0.01061 -0.01230 -0.01403 -0.02633 2.27705 A2 2.01262 0.00629 0.00186 0.01736 0.01922 2.03184 A3 1.96719 0.00433 0.01044 -0.00333 0.00711 1.97430 A4 2.30337 -0.01061 -0.01230 -0.01403 -0.02633 2.27705 A5 2.01262 0.00629 0.00186 0.01736 0.01922 2.03184 A6 1.96719 0.00433 0.01044 -0.00333 0.00711 1.97430 A7 1.90153 0.00069 -0.00404 0.00357 -0.00047 1.90106 A8 2.25855 -0.00583 -0.01320 0.00428 -0.00892 2.24963 A9 2.12311 0.00514 0.01724 -0.00785 0.00939 2.13250 A10 1.90153 0.00069 -0.00404 0.00357 -0.00047 1.90106 A11 2.25855 -0.00583 -0.01320 0.00428 -0.00892 2.24963 A12 2.12311 0.00514 0.01724 -0.00785 0.00939 2.13250 A13 1.83297 0.00293 -0.00452 0.01510 0.01058 1.84355 A14 1.83297 0.00293 -0.00452 0.01510 0.01058 1.84355 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014704 0.002500 NO RMS Force 0.004973 0.001667 NO Maximum Displacement 0.130330 0.010000 NO RMS Displacement 0.041885 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343764 0.000000 3 C 1.487002 2.571081 0.000000 4 C 2.571081 1.487002 3.273848 0.000000 5 O 2.314084 3.625209 1.355265 4.561667 0.000000 6 O 3.625209 2.314084 4.561667 1.355265 5.795033 7 O 2.435952 3.119742 1.209792 3.273992 2.246536 8 O 3.119742 2.435952 3.273992 1.209792 4.629248 9 H 1.088216 2.071477 2.160123 3.497902 2.370520 10 H 2.071477 1.088216 3.497902 2.160123 4.360914 11 H 3.149270 4.392017 1.871337 5.131757 0.975976 12 H 4.392017 3.149270 5.131757 1.871337 6.431893 6 7 8 9 10 6 O 0.000000 7 O 4.629248 0.000000 8 O 2.246536 2.827079 0.000000 9 H 4.360914 3.304947 4.178388 0.000000 10 H 2.370520 4.178388 3.304947 2.312016 0.000000 11 H 6.431893 2.264104 4.984302 3.335749 5.220353 12 H 0.975976 4.984302 2.264104 5.220353 3.335749 11 12 11 H 0.000000 12 H 6.974372 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.671882 -1.028548 2 6 0 -0.000000 -0.671882 -1.028548 3 6 0 -0.000000 1.636924 0.102766 4 6 0 -0.000000 -1.636924 0.102766 5 8 0 0.000000 2.897517 -0.394879 6 8 0 -0.000000 -2.897517 -0.394879 7 8 0 -0.000000 1.413539 1.291755 8 8 0 -0.000000 -1.413539 1.291755 9 1 0 0.000000 1.156008 -2.003143 10 1 0 -0.000000 -1.156008 -2.003143 11 1 0 -0.000000 3.487186 0.382823 12 1 0 -0.000000 -3.487186 0.382823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4750708 1.1622179 0.9587086 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.3822662968 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -455.715998570 A.U. after 12 cycles Convg = 0.3412D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006798592 RMS 0.001720663 Step number 5 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 6.20D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02623 0.02623 0.02698 0.02698 0.02769 Eigenvalues --- 0.03025 0.03025 0.03973 0.03973 0.15387 Eigenvalues --- 0.16000 0.16000 0.17026 0.21847 0.22000 Eigenvalues --- 0.25000 0.25000 0.27667 0.38177 0.46968 Eigenvalues --- 0.47884 0.49710 0.53031 0.60646 0.67813 Eigenvalues --- 0.76530 0.80736 0.92132 0.95029 1.04921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.34119 -0.26710 -0.05833 -0.01533 -0.00043 Cosine: 0.999 > 0.670 Length: 0.991 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00650061 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53935 -0.00089 -0.00229 -0.00000 -0.00229 2.53705 R2 2.81003 0.00190 0.00876 -0.00070 0.00806 2.81809 R3 2.05643 -0.00096 0.00338 -0.00467 -0.00128 2.05515 R4 2.81003 0.00190 0.00876 -0.00070 0.00806 2.81809 R5 2.05643 -0.00096 0.00338 -0.00467 -0.00128 2.05515 R6 2.56108 0.00680 0.01000 0.00332 0.01332 2.57441 R7 2.28618 -0.00111 -0.00282 -0.00064 -0.00346 2.28272 R8 2.56108 0.00680 0.01000 0.00332 0.01332 2.57441 R9 2.28618 -0.00111 -0.00282 -0.00064 -0.00346 2.28272 R10 1.84433 -0.00044 0.00537 -0.00390 0.00147 1.84580 R11 1.84433 -0.00044 0.00537 -0.00390 0.00147 1.84580 A1 2.27705 -0.00121 -0.00673 0.00035 -0.00638 2.27066 A2 2.03184 0.00103 0.00655 0.00131 0.00786 2.03970 A3 1.97430 0.00018 0.00018 -0.00166 -0.00148 1.97282 A4 2.27705 -0.00121 -0.00673 0.00035 -0.00638 2.27066 A5 2.03184 0.00103 0.00655 0.00131 0.00786 2.03970 A6 1.97430 0.00018 0.00018 -0.00166 -0.00148 1.97282 A7 1.90106 -0.00145 -0.00394 -0.00519 -0.00913 1.89193 A8 2.24963 -0.00032 0.00045 0.00137 0.00182 2.25145 A9 2.13250 0.00177 0.00349 0.00381 0.00731 2.13980 A10 1.90106 -0.00145 -0.00394 -0.00519 -0.00913 1.89193 A11 2.24963 -0.00032 0.00045 0.00137 0.00182 2.25145 A12 2.13250 0.00177 0.00349 0.00381 0.00731 2.13980 A13 1.84355 0.00048 -0.00143 0.00225 0.00082 1.84437 A14 1.84355 0.00048 -0.00143 0.00225 0.00082 1.84437 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006799 0.002500 NO RMS Force 0.001721 0.001667 NO Maximum Displacement 0.019237 0.010000 NO RMS Displacement 0.006507 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342551 0.000000 3 C 1.491268 2.570114 0.000000 4 C 2.570114 1.491268 3.263644 0.000000 5 O 2.315662 3.625277 1.362316 4.557341 0.000000 6 O 3.625277 2.315662 4.557341 1.362316 5.795194 7 O 2.439322 3.117444 1.207961 3.258727 2.255747 8 O 3.117444 2.439322 3.258727 1.207961 4.621026 9 H 1.087536 2.074806 2.162357 3.502193 2.364884 10 H 2.074806 1.087536 3.502193 2.162357 4.366845 11 H 3.153611 4.395182 1.878555 5.129573 0.976755 12 H 4.395182 3.153611 5.129573 1.878555 6.435090 6 7 8 9 10 6 O 0.000000 7 O 4.621026 0.000000 8 O 2.255747 2.806720 0.000000 9 H 4.366845 3.305794 4.177950 0.000000 10 H 2.364884 4.177950 3.305794 2.325488 0.000000 11 H 6.435090 2.278365 4.978423 3.331508 5.228117 12 H 0.976755 4.978423 2.278365 5.228117 3.331508 11 12 11 H 0.000000 12 H 6.981014 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.671275 -1.033281 2 6 0 -0.000000 -0.671275 -1.033281 3 6 0 0.000000 1.631822 0.107434 4 6 0 -0.000000 -1.631822 0.107434 5 8 0 0.000000 2.897597 -0.396272 6 8 0 -0.000000 -2.897597 -0.396272 7 8 0 0.000000 1.403360 1.293594 8 8 0 -0.000000 -1.403360 1.293594 9 1 0 0.000000 1.162744 -2.003431 10 1 0 -0.000000 -1.162744 -2.003431 11 1 0 0.000000 3.490507 0.379941 12 1 0 -0.000000 -3.490507 0.379941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4489433 1.1655523 0.9601682 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.2084043714 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) SCF Done: E(RB+HF-LYP) = -455.716168164 A.U. after 9 cycles Convg = 0.5387D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001832201 RMS 0.000576841 Step number 6 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.18D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02623 0.02623 0.02698 0.02698 0.02769 Eigenvalues --- 0.03026 0.03026 0.03973 0.03973 0.15418 Eigenvalues --- 0.16000 0.16000 0.16898 0.21223 0.22000 Eigenvalues --- 0.25000 0.25000 0.29140 0.39431 0.46185 Eigenvalues --- 0.47884 0.49064 0.53031 0.63136 0.64240 Eigenvalues --- 0.76530 0.77991 0.92132 0.95029 1.05422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.36257 -0.39516 0.06007 -0.04617 0.01627 DIIS coeff's: 0.00242 Cosine: 0.997 > 0.500 Length: 1.198 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00359088 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53705 0.00041 -0.00015 0.00024 0.00009 2.53714 R2 2.81809 0.00015 0.00188 -0.00030 0.00157 2.81966 R3 2.05515 -0.00062 -0.00161 0.00019 -0.00142 2.05372 R4 2.81809 0.00015 0.00188 -0.00030 0.00157 2.81966 R5 2.05515 -0.00062 -0.00161 0.00019 -0.00142 2.05372 R6 2.57441 0.00183 0.00353 0.00119 0.00472 2.57912 R7 2.28272 -0.00047 -0.00134 0.00040 -0.00094 2.28177 R8 2.57441 0.00183 0.00353 0.00119 0.00472 2.57912 R9 2.28272 -0.00047 -0.00134 0.00040 -0.00094 2.28177 R10 1.84580 -0.00116 -0.00043 -0.00101 -0.00144 1.84436 R11 1.84580 -0.00116 -0.00043 -0.00101 -0.00144 1.84436 A1 2.27066 0.00063 0.00068 -0.00040 0.00028 2.27094 A2 2.03970 -0.00029 0.00131 -0.00070 0.00060 2.04031 A3 1.97282 -0.00033 -0.00198 0.00110 -0.00088 1.97194 A4 2.27066 0.00063 0.00068 -0.00040 0.00028 2.27094 A5 2.03970 -0.00029 0.00131 -0.00070 0.00060 2.04031 A6 1.97282 -0.00033 -0.00198 0.00110 -0.00088 1.97194 A7 1.89193 -0.00002 -0.00188 0.00061 -0.00127 1.89066 A8 2.25145 0.00061 0.00161 0.00064 0.00225 2.25370 A9 2.13980 -0.00058 0.00026 -0.00124 -0.00098 2.13882 A10 1.89193 -0.00002 -0.00188 0.00061 -0.00127 1.89066 A11 2.25145 0.00061 0.00161 0.00064 0.00225 2.25370 A12 2.13980 -0.00058 0.00026 -0.00124 -0.00098 2.13882 A13 1.84437 0.00033 0.00320 -0.00115 0.00205 1.84642 A14 1.84437 0.00033 0.00320 -0.00115 0.00205 1.84642 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001832 0.002500 YES RMS Force 0.000577 0.001667 YES Maximum Displacement 0.008946 0.010000 YES RMS Displacement 0.003590 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3426 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.4913 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.0875 -DE/DX = -0.0006 ! ! R4 R(2,4) 1.4913 -DE/DX = 0.0002 ! ! R5 R(2,10) 1.0875 -DE/DX = -0.0006 ! ! R6 R(3,5) 1.3623 -DE/DX = 0.0018 ! ! R7 R(3,7) 1.208 -DE/DX = -0.0005 ! ! R8 R(4,6) 1.3623 -DE/DX = 0.0018 ! ! R9 R(4,8) 1.208 -DE/DX = -0.0005 ! ! R10 R(5,11) 0.9768 -DE/DX = -0.0012 ! ! R11 R(6,12) 0.9768 -DE/DX = -0.0012 ! ! A1 A(2,1,3) 130.0993 -DE/DX = 0.0006 ! ! A2 A(2,1,9) 116.8663 -DE/DX = -0.0003 ! ! A3 A(3,1,9) 113.0344 -DE/DX = -0.0003 ! ! A4 A(1,2,4) 130.0993 -DE/DX = 0.0006 ! ! A5 A(1,2,10) 116.8663 -DE/DX = -0.0003 ! ! A6 A(4,2,10) 113.0344 -DE/DX = -0.0003 ! ! A7 A(1,3,5) 108.3996 -DE/DX = 0.0 ! ! A8 A(1,3,7) 128.9986 -DE/DX = 0.0006 ! ! A9 A(5,3,7) 122.6018 -DE/DX = -0.0006 ! ! A10 A(2,4,6) 108.3996 -DE/DX = 0.0 ! ! A11 A(2,4,8) 128.9986 -DE/DX = 0.0006 ! ! A12 A(6,4,8) 122.6018 -DE/DX = -0.0006 ! ! A13 A(3,5,11) 105.6746 -DE/DX = 0.0003 ! ! A14 A(4,6,12) 105.6746 -DE/DX = 0.0003 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D7 D(9,1,3,5) 0.0 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(10,2,4,6) 0.0 -DE/DX = 0.0 ! ! D12 D(10,2,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,5,11) 0.0 -DE/DX = 0.0 ! ! D15 D(2,4,6,12) 180.0 -DE/DX = 0.0 ! ! D16 D(8,4,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342551 0.000000 3 C 1.491268 2.570114 0.000000 4 C 2.570114 1.491268 3.263644 0.000000 5 O 2.315662 3.625277 1.362316 4.557341 0.000000 6 O 3.625277 2.315662 4.557341 1.362316 5.795194 7 O 2.439322 3.117444 1.207961 3.258727 2.255747 8 O 3.117444 2.439322 3.258727 1.207961 4.621026 9 H 1.087536 2.074806 2.162357 3.502193 2.364884 10 H 2.074806 1.087536 3.502193 2.162357 4.366845 11 H 3.153611 4.395182 1.878555 5.129573 0.976755 12 H 4.395182 3.153611 5.129573 1.878555 6.435090 6 7 8 9 10 6 O 0.000000 7 O 4.621026 0.000000 8 O 2.255747 2.806720 0.000000 9 H 4.366845 3.305794 4.177950 0.000000 10 H 2.364884 4.177950 3.305794 2.325488 0.000000 11 H 6.435090 2.278365 4.978423 3.331508 5.228117 12 H 0.976755 4.978423 2.278365 5.228117 3.331508 11 12 11 H 0.000000 12 H 6.981014 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.671275 -1.033281 2 6 0 -0.000000 -0.671275 -1.033281 3 6 0 0.000000 1.631822 0.107434 4 6 0 -0.000000 -1.631822 0.107434 5 8 0 0.000000 2.897597 -0.396272 6 8 0 -0.000000 -2.897597 -0.396272 7 8 0 0.000000 1.403360 1.293594 8 8 0 -0.000000 -1.403360 1.293594 9 1 0 0.000000 1.162744 -2.003431 10 1 0 -0.000000 -1.162744 -2.003431 11 1 0 0.000000 3.490507 0.379941 12 1 0 -0.000000 -3.490507 0.379941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4489433 1.1655523 0.9601682 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.20200 -19.20200 -19.14488 -19.14487 -10.33131 Alpha occ. eigenvalues -- -10.33131 -10.23549 -10.23467 -1.11099 -1.10932 Alpha occ. eigenvalues -- -1.02185 -1.01811 -0.82154 -0.71714 -0.64388 Alpha occ. eigenvalues -- -0.55546 -0.53693 -0.49217 -0.48467 -0.45764 Alpha occ. eigenvalues -- -0.44858 -0.44680 -0.44587 -0.40998 -0.39195 Alpha occ. eigenvalues -- -0.33029 -0.32171 -0.30211 -0.29897 -0.26368 Alpha virt. eigenvalues -- -0.08891 0.02874 0.07289 0.07619 0.09166 Alpha virt. eigenvalues -- 0.10702 0.17198 0.19600 0.24875 0.27885 Alpha virt. eigenvalues -- 0.29766 0.30430 0.38670 0.44955 0.49016 Alpha virt. eigenvalues -- 0.49831 0.55816 0.56653 0.59664 0.60301 Alpha virt. eigenvalues -- 0.61440 0.63733 0.67266 0.68752 0.71867 Alpha virt. eigenvalues -- 0.75175 0.77667 0.77815 0.84257 0.84393 Alpha virt. eigenvalues -- 0.88803 0.89530 0.90615 0.91866 0.93426 Alpha virt. eigenvalues -- 0.93900 0.97726 1.00114 1.00343 1.06288 Alpha virt. eigenvalues -- 1.06808 1.15329 1.21705 1.25672 1.26986 Alpha virt. eigenvalues -- 1.33116 1.35931 1.36268 1.42231 1.42593 Alpha virt. eigenvalues -- 1.42767 1.48782 1.51436 1.60730 1.69103 Alpha virt. eigenvalues -- 1.72353 1.76743 1.77959 1.78334 1.81033 Alpha virt. eigenvalues -- 1.81295 1.82544 1.83337 1.85210 1.92095 Alpha virt. eigenvalues -- 1.94556 1.95438 1.97727 2.02778 2.06754 Alpha virt. eigenvalues -- 2.07529 2.23488 2.24915 2.30766 2.37387 Alpha virt. eigenvalues -- 2.43776 2.44899 2.45949 2.55748 2.60908 Alpha virt. eigenvalues -- 2.63031 2.66585 2.72616 2.79994 2.80100 Alpha virt. eigenvalues -- 2.95083 2.96201 3.02563 3.12676 3.27388 Alpha virt. eigenvalues -- 3.77083 3.83174 3.96601 4.15722 4.21550 Alpha virt. eigenvalues -- 4.39118 4.44245 4.62696 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.142641 2 C -0.142641 3 C 0.560011 4 C 0.560011 5 O -0.575611 6 O -0.575611 7 O -0.430750 8 O -0.430750 9 H 0.175409 10 H 0.175409 11 H 0.413582 12 H 0.413582 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032768 2 C 0.032768 3 C 0.560011 4 C 0.560011 5 O -0.162028 6 O -0.162028 7 O -0.430750 8 O -0.430750 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1094.8497 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.4103 Tot= 2.4103 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H4O4\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\maleic_acid_4579\\0,1\C,0.6712752609,- 1.0332806109,0.\C,-0.6712752609,-1.0332806109,0.\C,1.6318222407,0.1074 339542,0.\C,-1.6318222407,0.1074339542,0.\O,2.8975971465,-0.3962723869 ,0.\O,-2.8975971465,-0.3962723869,0.\O,1.4033597616,1.2935936905,0.\O, -1.4033597616,1.2935936905,0.\H,1.1627441041,-2.0034314872,0.\H,-1.162 7441041,-2.0034314872,0.\H,3.4905071206,0.3799409989,0.\H,-3.490507120 6,0.3799409989,0.\\Version=IA64L-G03RevC.02\State=1-A1\HF=-455.7161682 \RMSD=5.387e-09\RMSF=9.012e-04\Dipole=0.,-0.9482805,0.\PG=C02V [SGV(C4 H4O4)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 39.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:29:21 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21576.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21906. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------- maleic_acid_4579 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.6712752609,-1.0332806109,0. C,0,-0.6712752609,-1.0332806109,0. C,0,1.6318222407,0.1074339542,0. C,0,-1.6318222407,0.1074339542,0. O,0,2.8975971465,-0.3962723869,0. O,0,-2.8975971465,-0.3962723869,0. O,0,1.4033597616,1.2935936905,0. O,0,-1.4033597616,1.2935936905,0. H,0,1.1627441041,-2.0034314872,0. H,0,-1.1627441041,-2.0034314872,0. H,0,3.4905071206,0.3799409989,0. H,0,-3.4905071206,0.3799409989,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342551 0.000000 3 C 1.491268 2.570114 0.000000 4 C 2.570114 1.491268 3.263644 0.000000 5 O 2.315662 3.625277 1.362316 4.557341 0.000000 6 O 3.625277 2.315662 4.557341 1.362316 5.795194 7 O 2.439322 3.117444 1.207961 3.258727 2.255747 8 O 3.117444 2.439322 3.258727 1.207961 4.621026 9 H 1.087536 2.074806 2.162357 3.502193 2.364884 10 H 2.074806 1.087536 3.502193 2.162357 4.366845 11 H 3.153611 4.395182 1.878555 5.129573 0.976755 12 H 4.395182 3.153611 5.129573 1.878555 6.435090 6 7 8 9 10 6 O 0.000000 7 O 4.621026 0.000000 8 O 2.255747 2.806720 0.000000 9 H 4.366845 3.305794 4.177950 0.000000 10 H 2.364884 4.177950 3.305794 2.325488 0.000000 11 H 6.435090 2.278365 4.978423 3.331508 5.228117 12 H 0.976755 4.978423 2.278365 5.228117 3.331508 11 12 11 H 0.000000 12 H 6.981014 0.000000 Framework group C2V[SGV(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.671275 -1.033281 2 6 0 -0.000000 -0.671275 -1.033281 3 6 0 0.000000 1.631822 0.107434 4 6 0 -0.000000 -1.631822 0.107434 5 8 0 -0.000000 2.897597 -0.396272 6 8 0 -0.000000 -2.897597 -0.396272 7 8 0 0.000000 1.403360 1.293594 8 8 0 -0.000000 -1.403360 1.293594 9 1 0 -0.000000 1.162744 -2.003431 10 1 0 -0.000000 -1.162744 -2.003431 11 1 0 0.000000 3.490507 0.379941 12 1 0 -0.000000 -3.490507 0.379941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4489433 1.1655523 0.9601682 92 basis functions, 144 primitive gaussians, 92 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.2084043714 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) SCF Done: E(RPBE+HF-PBE) = -452.729652677 A.U. after 11 cycles Convg = 0.1911D-08 -V/T = 2.0075 S**2 = 0.0000 NROrb= 92 NOA= 30 NOB= 30 NVA= 62 NVB= 62 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 82.8031 Anisotropy = 125.4532 XX= 166.4386 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 83.2770 ZY= 15.7759 XZ= -0.0000 YZ= -7.0824 ZZ= -1.3062 Eigenvalues: -1.5290 83.4998 166.4386 2 C Isotropic = 82.8031 Anisotropy = 125.4532 XX= 166.4386 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 83.2770 ZY= -15.7759 XZ= -0.0000 YZ= 7.0824 ZZ= -1.3062 Eigenvalues: -1.5290 83.4998 166.4386 3 C Isotropic = 60.7886 Anisotropy = 76.9106 XX= 112.0623 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -26.6083 ZY= -35.0153 XZ= 0.0000 YZ= -13.4498 ZZ= 96.9116 Eigenvalues: -31.1922 101.4955 112.0623 4 C Isotropic = 60.7886 Anisotropy = 76.9106 XX= 112.0623 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -26.6083 ZY= 35.0153 XZ= 0.0000 YZ= 13.4498 ZZ= 96.9116 Eigenvalues: -31.1922 101.4955 112.0623 5 O Isotropic = 141.1617 Anisotropy = 185.9829 XX= 166.9022 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 229.4223 ZY= -31.2178 XZ= 0.0000 YZ= -153.2045 ZZ= 27.1607 Eigenvalues: -8.5673 166.9022 265.1504 6 O Isotropic = 141.1617 Anisotropy = 185.9829 XX= 166.9022 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 229.4223 ZY= 31.2178 XZ= 0.0000 YZ= 153.2045 ZZ= 27.1607 Eigenvalues: -8.5673 166.9022 265.1504 7 O Isotropic = -80.8405 Anisotropy = 580.5992 XX= 306.2257 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -218.2478 ZY= -35.4073 XZ= 0.0000 YZ= 25.7395 ZZ= -330.4992 Eigenvalues: -330.7070 -218.0401 306.2257 8 O Isotropic = -80.8405 Anisotropy = 580.5992 XX= 306.2257 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= -218.2478 ZY= 35.4073 XZ= -0.0000 YZ= -25.7395 ZZ= -330.4992 Eigenvalues: -330.7070 -218.0401 306.2257 9 H Isotropic = 25.4243 Anisotropy = 5.0755 XX= 22.3075 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 28.5850 ZY= 0.9768 XZ= -0.0000 YZ= 0.7714 ZZ= 25.3804 Eigenvalues: 22.3075 25.1575 28.8079 10 H Isotropic = 25.4243 Anisotropy = 5.0755 XX= 22.3075 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 28.5850 ZY= -0.9768 XZ= -0.0000 YZ= -0.7714 ZZ= 25.3804 Eigenvalues: 22.3075 25.1575 28.8079 11 H Isotropic = 26.4755 Anisotropy = 11.0051 XX= 25.1476 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 31.8337 ZY= 6.1587 XZ= -0.0000 YZ= 3.3262 ZZ= 22.4453 Eigenvalues: 20.4667 25.1476 33.8123 12 H Isotropic = 26.4755 Anisotropy = 11.0051 XX= 25.1476 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 31.8337 ZY= -6.1587 XZ= 0.0000 YZ= -3.3262 ZZ= 22.4453 Eigenvalues: 20.4667 25.1476 33.8123 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16679 -19.16669 -19.11770 -19.11756 -10.31997 Alpha occ. eigenvalues -- -10.31984 -10.22590 -10.22467 -1.15297 -1.15090 Alpha occ. eigenvalues -- -1.06243 -1.05961 -0.84993 -0.73981 -0.66373 Alpha occ. eigenvalues -- -0.57091 -0.55856 -0.49873 -0.48865 -0.47774 Alpha occ. eigenvalues -- -0.46411 -0.45639 -0.45611 -0.40835 -0.39306 Alpha occ. eigenvalues -- -0.33236 -0.32323 -0.31190 -0.30506 -0.26888 Alpha virt. eigenvalues -- -0.07904 0.04361 0.11395 0.11558 0.11996 Alpha virt. eigenvalues -- 0.12529 0.20888 0.22057 0.27500 0.32006 Alpha virt. eigenvalues -- 0.34075 0.37704 0.41781 0.56037 0.66227 Alpha virt. eigenvalues -- 0.68071 0.72866 0.74748 0.79372 0.82189 Alpha virt. eigenvalues -- 0.82599 0.84972 0.86410 0.91551 0.92266 Alpha virt. eigenvalues -- 0.97853 0.99893 1.05938 1.11912 1.28020 Alpha virt. eigenvalues -- 1.33087 1.41524 1.42651 1.43363 1.44188 Alpha virt. eigenvalues -- 1.56913 1.58127 1.59132 1.60884 1.62755 Alpha virt. eigenvalues -- 1.65888 1.70262 1.71523 1.72855 1.77842 Alpha virt. eigenvalues -- 1.97000 2.03379 2.05839 2.06448 2.15933 Alpha virt. eigenvalues -- 2.23751 2.35358 2.44231 2.60384 2.62385 Alpha virt. eigenvalues -- 2.73200 2.77215 2.79561 3.11389 3.13981 Alpha virt. eigenvalues -- 3.46097 3.54929 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.143721 2 C -0.143721 3 C 0.609884 4 C 0.609884 5 O -0.478859 6 O -0.478859 7 O -0.471956 8 O -0.471956 9 H 0.196890 10 H 0.196890 11 H 0.287762 12 H 0.287762 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053169 2 C 0.053169 3 C 0.609884 4 C 0.609884 5 O -0.191096 6 O -0.191096 7 O -0.471956 8 O -0.471956 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1095.0089 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0933 Tot= 2.0933 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H4O4\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\maleic_acid_4579\\0,1\C ,0,0.6712752609,-1.0332806109,0.\C,0,-0.6712752609,-1.0332806109,0.\C, 0,1.6318222407,0.1074339542,0.\C,0,-1.6318222407,0.1074339542,0.\O,0,2 .8975971465,-0.3962723869,0.\O,0,-2.8975971465,-0.3962723869,0.\O,0,1. 4033597616,1.2935936905,0.\O,0,-1.4033597616,1.2935936905,0.\H,0,1.162 7441041,-2.0034314872,0.\H,0,-1.1627441041,-2.0034314872,0.\H,0,3.4905 071206,0.3799409989,0.\H,0,-3.4905071206,0.3799409989,0.\\Version=IA64 L-G03RevC.02\State=1-A1\HF=-452.7296527\RMSD=1.911e-09\Dipole=0.,-0.82 35616,0.\PG=C02V [SGV(C4H4O4)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:29:33 2007.