Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31857.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31858. 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 10-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) --------------------------------- ----------------- fumaric_acid_3422 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.7449 -0.5657 0. C -1.7449 0.5657 0. C -0.3894 0.55 0. C 0.3894 -0.55 0. O 2.3544 -1.627 0. O -2.3544 1.627 0. O 2.4276 0.4547 0. O -2.4276 -0.4547 0. H 0.0619 1.4388 0. H -0.0619 -1.4388 0. H 3.3069 0.4193 0. H -3.3069 -0.4193 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3556 estimate D2E/DX2 ! ! R2 R(1,5) 1.2239 estimate D2E/DX2 ! ! R3 R(1,7) 1.2277 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,6) 1.2239 estimate D2E/DX2 ! ! R6 R(2,8) 1.2277 estimate D2E/DX2 ! ! R7 R(3,4) 1.3478 estimate D2E/DX2 ! ! R8 R(3,9) 0.9968 estimate D2E/DX2 ! ! R9 R(4,10) 0.9968 estimate D2E/DX2 ! ! R10 R(7,11) 0.88 estimate D2E/DX2 ! ! R11 R(8,12) 0.88 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.5322 estimate D2E/DX2 ! ! A2 A(4,1,7) 123.121 estimate D2E/DX2 ! ! A3 A(5,1,7) 116.3469 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.5322 estimate D2E/DX2 ! ! A5 A(3,2,8) 123.121 estimate D2E/DX2 ! ! A6 A(6,2,8) 116.3469 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.9621 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.2562 estimate D2E/DX2 ! ! A9 A(4,3,9) 117.7817 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.9621 estimate D2E/DX2 ! ! A11 A(1,4,10) 116.2562 estimate D2E/DX2 ! ! A12 A(3,4,10) 117.7817 estimate D2E/DX2 ! ! A13 A(1,7,11) 121.4791 estimate D2E/DX2 ! ! A14 A(2,8,12) 121.4791 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,4,10) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,4,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,4,10) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,7,11) 180.0 estimate D2E/DX2 ! ! D6 D(5,1,7,11) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,2,3,9) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(3,2,8,12) 180.0 estimate D2E/DX2 ! ! D12 D(6,2,8,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,1) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D15 D(9,3,4,1) 0.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 180.0 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 3.668620 0.000000 3 C 2.408324 1.355591 0.000000 4 C 1.355591 2.408324 1.347787 0.000000 5 O 1.223866 4.648892 3.502537 2.240793 0.000000 6 O 4.648892 1.223866 2.240793 3.502537 5.723750 7 O 1.227720 4.173976 2.818612 2.272374 2.082987 8 O 4.173976 1.227720 2.272374 2.818612 4.923597 9 H 2.617348 2.006696 0.996813 2.015585 3.828144 10 H 2.006696 2.617348 2.015585 0.996813 2.423618 11 H 1.846637 5.053921 3.698610 3.074305 2.257122 12 H 5.053921 1.846637 3.074305 3.698610 5.788684 6 7 8 9 10 6 O 0.000000 7 O 4.923597 0.000000 8 O 2.082987 4.939633 0.000000 9 H 2.423618 2.562224 3.127771 0.000000 10 H 3.828144 3.127771 2.562224 2.880262 0.000000 11 H 5.788684 0.880012 5.800721 3.401383 3.847252 12 H 2.257122 5.800721 0.880012 3.847252 3.401383 11 12 11 H 0.000000 12 H 6.666753 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133973 -1.829411 -0.000000 2 6 0 -0.133973 1.829411 -0.000000 3 6 0 -0.441467 0.509155 0.000000 4 6 0 0.441467 -0.509155 0.000000 5 8 0 1.019631 -2.674076 -0.000000 6 8 0 -1.019631 2.674076 -0.000000 7 8 0 -1.019631 -2.249522 -0.000000 8 8 0 1.019631 2.249522 -0.000000 9 1 0 -1.412160 0.282456 0.000000 10 1 0 1.412160 -0.282456 0.000000 11 1 0 -1.194609 -3.111962 -0.000000 12 1 0 1.194609 3.111962 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5034223 1.0155021 0.8783489 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.2924420003 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 (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) The electronic state of the initial guess is 1-AG. 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) = -455.626094787 A.U. after 13 cycles Convg = 0.7676D-08 -V/T = 2.0043 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.20439 -19.20439 -19.12177 -19.12177 -10.31608 Alpha occ. eigenvalues -- -10.31607 -10.21608 -10.21528 -1.17421 -1.17352 Alpha occ. eigenvalues -- -1.01303 -1.01291 -0.85732 -0.76794 -0.70032 Alpha occ. eigenvalues -- -0.67052 -0.54863 -0.54600 -0.49601 -0.48509 Alpha occ. eigenvalues -- -0.48509 -0.47643 -0.42945 -0.39503 -0.38019 Alpha occ. eigenvalues -- -0.34033 -0.32041 -0.28942 -0.27305 -0.26287 Alpha virt. eigenvalues -- -0.10018 0.06071 0.07976 0.09061 0.12756 Alpha virt. eigenvalues -- 0.15481 0.18321 0.27450 0.28160 0.29452 Alpha virt. eigenvalues -- 0.32187 0.32276 0.46131 0.48425 0.51783 Alpha virt. eigenvalues -- 0.52833 0.56335 0.59122 0.60325 0.62136 Alpha virt. eigenvalues -- 0.63078 0.63224 0.64786 0.68480 0.74923 Alpha virt. eigenvalues -- 0.75984 0.81713 0.84486 0.88251 0.89057 Alpha virt. eigenvalues -- 0.90164 0.92717 0.93305 0.93811 0.95616 Alpha virt. eigenvalues -- 1.00754 1.01592 1.04064 1.04435 1.05115 Alpha virt. eigenvalues -- 1.06814 1.11736 1.19932 1.25564 1.26951 Alpha virt. eigenvalues -- 1.32068 1.35797 1.37952 1.39708 1.43587 Alpha virt. eigenvalues -- 1.50739 1.54376 1.58389 1.67091 1.70890 Alpha virt. eigenvalues -- 1.72818 1.73180 1.75495 1.80748 1.82708 Alpha virt. eigenvalues -- 1.83323 1.88626 1.89242 1.96216 1.97702 Alpha virt. eigenvalues -- 2.03504 2.06363 2.10525 2.11091 2.11466 Alpha virt. eigenvalues -- 2.19226 2.23248 2.30693 2.37016 2.44381 Alpha virt. eigenvalues -- 2.45628 2.59394 2.60018 2.65390 2.72685 Alpha virt. eigenvalues -- 2.75775 2.77872 2.84061 2.86461 2.96027 Alpha virt. eigenvalues -- 2.96037 3.09000 3.18437 3.31079 3.37691 Alpha virt. eigenvalues -- 3.86227 3.89714 4.14171 4.30182 4.32339 Alpha virt. eigenvalues -- 4.39710 4.41797 4.58263 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.521791 2 C 0.521791 3 C -0.125444 4 C -0.125444 5 O -0.501289 6 O -0.501289 7 O -0.491284 8 O -0.491284 9 H 0.177486 10 H 0.177486 11 H 0.418740 12 H 0.418740 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.521791 2 C 0.521791 3 C 0.052042 4 C 0.052042 5 O -0.501289 6 O -0.501289 7 O -0.072544 8 O -0.072544 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): = 1172.2662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.145548502 RMS 0.052740750 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 --- 0.02676 0.02676 0.02729 0.02729 0.02779 Eigenvalues --- 0.03085 0.03085 0.03971 0.03971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.48253 Eigenvalues --- 0.48253 0.53849 0.53849 0.55495 0.76959 Eigenvalues --- 0.76959 0.92043 0.92043 0.93691 0.93691 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=6.537D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.929D-01. Angle between NR and scaled steps= 18.38 degrees. Angle between quadratic step and forces= 12.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05854376 RMS(Int)= 0.00091559 Iteration 2 RMS(Cart)= 0.00159247 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000106 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 2.56170 0.10132 0.00000 0.09823 0.09823 2.65993 R2 2.31277 0.03538 0.00000 0.02474 0.02474 2.33751 R3 2.32005 0.14555 0.00000 0.10298 0.10298 2.42303 R4 2.56170 0.10132 0.00000 0.09823 0.09823 2.65993 R5 2.31277 0.03538 0.00000 0.02474 0.02474 2.33751 R6 2.32005 0.14555 0.00000 0.10298 0.10298 2.42303 R7 2.54695 0.00633 0.00000 0.00604 0.00604 2.55299 R8 1.88370 0.07915 0.00000 0.08115 0.08115 1.96485 R9 1.88370 0.07915 0.00000 0.08115 0.08115 1.96485 R10 1.66298 0.11536 0.00000 0.09137 0.09137 1.75435 R11 1.66298 0.11536 0.00000 0.09137 0.09137 1.75435 A1 2.10368 -0.00623 0.00000 -0.00839 -0.00839 2.09529 A2 2.14887 -0.03854 0.00000 -0.05187 -0.05187 2.09700 A3 2.03064 0.04477 0.00000 0.06026 0.06026 2.09090 A4 2.10368 -0.00623 0.00000 -0.00839 -0.00839 2.09529 A5 2.14887 -0.03854 0.00000 -0.05187 -0.05187 2.09700 A6 2.03064 0.04477 0.00000 0.06026 0.06026 2.09090 A7 2.19845 -0.00573 0.00000 -0.00804 -0.00804 2.19041 A8 2.02905 -0.00219 0.00000 -0.00373 -0.00373 2.02532 A9 2.05568 0.00793 0.00000 0.01177 0.01177 2.06745 A10 2.19845 -0.00573 0.00000 -0.00804 -0.00804 2.19041 A11 2.02905 -0.00219 0.00000 -0.00373 -0.00373 2.02532 A12 2.05568 0.00793 0.00000 0.01177 0.01177 2.06745 A13 2.12021 -0.03316 0.00000 -0.05078 -0.05078 2.06943 A14 2.12021 -0.03316 0.00000 -0.05078 -0.05078 2.06943 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.145549 0.002500 NO RMS Force 0.052741 0.001667 NO Maximum Displacement 0.145320 0.010000 NO RMS Displacement 0.057650 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.763966 0.000000 3 C 2.452557 1.407574 0.000000 4 C 1.407574 2.452557 1.350985 0.000000 5 O 1.236959 4.744707 3.551905 2.292410 0.000000 6 O 4.744707 1.236959 2.292410 3.551905 5.823847 7 O 1.282215 4.243695 2.836125 2.332011 2.179582 8 O 4.243695 1.282215 2.332011 2.836125 4.977682 9 H 2.673887 2.085052 1.039754 2.060312 3.896867 10 H 2.085052 2.673887 2.060312 1.039754 2.487252 11 H 1.909047 5.171724 3.764160 3.170355 2.355096 12 H 5.171724 1.909047 3.170355 3.764160 5.892333 6 7 8 9 10 6 O 0.000000 7 O 4.977682 0.000000 8 O 2.179582 5.013841 0.000000 9 H 2.487252 2.553177 3.234808 0.000000 10 H 3.896867 3.234808 2.553177 2.970992 0.000000 11 H 5.892333 0.928364 5.917340 3.441592 3.984509 12 H 2.355096 5.917340 0.928364 3.984509 3.441592 11 12 11 H 0.000000 12 H 6.827513 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153348 -1.875725 -0.000000 2 6 0 -0.153348 1.875725 0.000000 3 6 0 -0.453591 0.500545 0.000000 4 6 0 0.453591 -0.500545 -0.000000 5 8 0 1.067261 -2.709290 -0.000000 6 8 0 -1.067261 2.709290 0.000000 7 8 0 -1.067261 -2.268392 -0.000000 8 8 0 1.067261 2.268392 0.000000 9 1 0 -1.463649 0.253827 0.000000 10 1 0 1.463649 -0.253827 0.000000 11 1 0 -1.240213 -3.180504 -0.000000 12 1 0 1.240213 3.180504 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9570401 0.9883186 0.8476817 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.3229308956 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) 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) = -455.695996589 A.U. after 12 cycles Convg = 0.6740D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.060042637 RMS 0.023519705 Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02676 0.02676 0.02729 0.02729 0.02779 Eigenvalues --- 0.03106 0.03106 0.03971 0.03971 0.15597 Eigenvalues --- 0.16000 0.16000 0.16001 0.21994 0.22000 Eigenvalues --- 0.24602 0.25000 0.25000 0.26224 0.48253 Eigenvalues --- 0.49285 0.53405 0.53849 0.55890 0.74971 Eigenvalues --- 0.76959 0.85754 0.92043 0.93691 1.01681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.79609 -0.79609 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 0.968 Iteration 1 RMS(Cart)= 0.05394303 RMS(Int)= 0.00596594 Iteration 2 RMS(Cart)= 0.00967268 RMS(Int)= 0.00006842 Iteration 3 RMS(Cart)= 0.00006194 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65993 0.04808 0.07574 0.01816 0.09390 2.75382 R2 2.33751 -0.00747 0.01908 -0.04099 -0.02191 2.31561 R3 2.42303 0.06004 0.07940 -0.00015 0.07925 2.50228 R4 2.65993 0.04808 0.07574 0.01816 0.09390 2.75382 R5 2.33751 -0.00747 0.01908 -0.04099 -0.02191 2.31561 R6 2.42303 0.06004 0.07940 -0.00015 0.07925 2.50228 R7 2.55299 -0.00240 0.00466 -0.01584 -0.01118 2.54181 R8 1.96485 0.03549 0.06256 0.00800 0.07057 2.03542 R9 1.96485 0.03549 0.06256 0.00800 0.07057 2.03542 R10 1.75435 0.04472 0.07045 -0.00713 0.06332 1.81767 R11 1.75435 0.04472 0.07045 -0.00713 0.06332 1.81767 A1 2.09529 0.00465 -0.00647 0.05088 0.04441 2.13970 A2 2.09700 -0.02540 -0.03999 -0.06204 -0.10204 1.99496 A3 2.09090 0.02075 0.04646 0.01116 0.05762 2.14852 A4 2.09529 0.00465 -0.00647 0.05088 0.04441 2.13970 A5 2.09700 -0.02540 -0.03999 -0.06204 -0.10204 1.99496 A6 2.09090 0.02075 0.04646 0.01116 0.05762 2.14852 A7 2.19041 -0.00412 -0.00620 -0.01314 -0.01934 2.17107 A8 2.02532 -0.00301 -0.00288 -0.02475 -0.02763 1.99769 A9 2.06745 0.00713 0.00908 0.03790 0.04697 2.11443 A10 2.19041 -0.00412 -0.00620 -0.01314 -0.01934 2.17107 A11 2.02532 -0.00301 -0.00288 -0.02475 -0.02763 1.99769 A12 2.06745 0.00713 0.00908 0.03790 0.04697 2.11443 A13 2.06943 -0.03052 -0.03915 -0.17608 -0.21523 1.85420 A14 2.06943 -0.03052 -0.03915 -0.17608 -0.21523 1.85420 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060043 0.002500 NO RMS Force 0.023520 0.001667 NO Maximum Displacement 0.117831 0.010000 NO RMS Displacement 0.058591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.838290 0.000000 3 C 2.479361 1.457261 0.000000 4 C 1.457261 2.479361 1.345070 0.000000 5 O 1.225365 4.834940 3.587125 2.355645 0.000000 6 O 4.834940 1.225365 2.355645 3.587125 5.918096 7 O 1.324150 4.220383 2.763708 2.337797 2.242126 8 O 4.220383 1.324150 2.337797 2.763708 4.968256 9 H 2.739766 2.140920 1.077097 2.113785 3.957535 10 H 2.140920 2.739766 2.113785 1.077097 2.563876 11 H 1.841431 5.171769 3.714562 3.143001 2.264655 12 H 5.171769 1.841431 3.143001 3.714562 5.929172 6 7 8 9 10 6 O 0.000000 7 O 4.968256 0.000000 8 O 2.242126 4.939387 0.000000 9 H 2.563876 2.478852 3.282938 0.000000 10 H 3.957535 3.282938 2.478852 3.073636 0.000000 11 H 5.929172 0.961870 5.834843 3.423413 3.971862 12 H 2.264655 5.834843 0.961870 3.971862 3.423413 11 12 11 H 0.000000 12 H 6.748603 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199118 -1.908788 0.000000 2 6 0 -0.199118 1.908788 -0.000000 3 6 0 -0.473507 0.477592 -0.000000 4 6 0 0.473507 -0.477592 0.000000 5 8 0 1.088716 -2.751483 0.000000 6 8 0 -1.088716 2.751483 -0.000000 7 8 0 -1.088716 -2.216773 0.000000 8 8 0 1.088716 2.216773 0.000000 9 1 0 -1.520376 0.224206 0.000000 10 1 0 1.520376 -0.224206 0.000000 11 1 0 -1.135507 -3.177505 0.000000 12 1 0 1.135507 3.177505 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7584594 0.9824289 0.8392480 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.5408752257 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -455.726070054 A.U. after 13 cycles Convg = 0.1960D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025216980 RMS 0.007797351 Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02676 0.02676 0.02731 0.02731 0.02779 Eigenvalues --- 0.03111 0.03111 0.03971 0.03971 0.15982 Eigenvalues --- 0.16000 0.16000 0.16555 0.21952 0.22000 Eigenvalues --- 0.24283 0.25000 0.25000 0.27805 0.44582 Eigenvalues --- 0.48253 0.50192 0.53849 0.55850 0.69594 Eigenvalues --- 0.76959 0.84241 0.92043 0.93691 1.02220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.96026 0.28109 -0.24135 Cosine: 0.999 > 0.840 Length: 0.783 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02185133 RMS(Int)= 0.00002699 Iteration 2 RMS(Cart)= 0.00004288 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 2.75382 0.01622 0.01998 0.01494 0.03491 2.78874 R2 2.31561 -0.01085 0.00684 -0.02191 -0.01507 2.30054 R3 2.50228 0.02522 0.02171 0.01215 0.03385 2.53613 R4 2.75382 0.01622 0.01998 0.01494 0.03491 2.78874 R5 2.31561 -0.01085 0.00684 -0.02191 -0.01507 2.30054 R6 2.50228 0.02522 0.02171 0.01215 0.03385 2.53613 R7 2.54181 -0.00375 0.00190 -0.01041 -0.00850 2.53331 R8 2.03542 0.00533 0.01678 -0.00309 0.01369 2.04911 R9 2.03542 0.00533 0.01678 -0.00309 0.01369 2.04911 R10 1.81767 0.01342 0.01954 0.00193 0.02147 1.83914 R11 1.81767 0.01342 0.01954 0.00193 0.02147 1.83914 A1 2.13970 0.00077 -0.00379 0.01454 0.01075 2.15046 A2 1.99496 0.00150 -0.00846 0.00922 0.00076 1.99572 A3 2.14852 -0.00227 0.01225 -0.02377 -0.01151 2.13701 A4 2.13970 0.00077 -0.00379 0.01454 0.01075 2.15046 A5 1.99496 0.00150 -0.00846 0.00922 0.00076 1.99572 A6 2.14852 -0.00227 0.01225 -0.02377 -0.01151 2.13701 A7 2.17107 -0.00060 -0.00117 -0.00248 -0.00365 2.16742 A8 1.99769 0.00039 0.00020 -0.00080 -0.00060 1.99709 A9 2.11443 0.00020 0.00097 0.00328 0.00425 2.11868 A10 2.17107 -0.00060 -0.00117 -0.00248 -0.00365 2.16742 A11 1.99769 0.00039 0.00020 -0.00080 -0.00060 1.99709 A12 2.11443 0.00020 0.00097 0.00328 0.00425 2.11868 A13 1.85420 0.00236 -0.00370 0.00244 -0.00126 1.85294 A14 1.85420 0.00236 -0.00370 0.00244 -0.00126 1.85294 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025217 0.002500 NO RMS Force 0.007797 0.001667 NO Maximum Displacement 0.068666 0.010000 NO RMS Displacement 0.021865 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.867096 0.000000 3 C 2.489575 1.475737 0.000000 4 C 1.475737 2.489575 1.340570 0.000000 5 O 1.217391 4.861705 3.593277 2.372326 0.000000 6 O 4.861705 1.217391 2.372326 3.593277 5.939866 7 O 1.342063 4.259456 2.784524 2.368939 2.244118 8 O 4.259456 1.342063 2.368939 2.784524 5.007177 9 H 2.750408 2.162627 1.084340 2.118314 3.961264 10 H 2.162627 2.750408 2.118314 1.084340 2.591114 11 H 1.864299 5.221324 3.745610 3.182701 2.267979 12 H 5.221324 1.864299 3.182701 3.745610 5.979790 6 7 8 9 10 6 O 0.000000 7 O 5.007177 0.000000 8 O 2.244118 4.993373 0.000000 9 H 2.591114 2.491955 3.319869 0.000000 10 H 3.961264 3.319869 2.491955 3.086903 0.000000 11 H 5.979790 0.973230 5.897484 3.448976 4.016175 12 H 2.267979 5.897484 0.973230 4.016175 3.448976 11 12 11 H 0.000000 12 H 6.820647 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210646 -1.922040 -0.000000 2 6 0 -0.210646 1.922040 -0.000000 3 6 0 -0.477307 0.470595 0.000000 4 6 0 0.477307 -0.470595 0.000000 5 8 0 1.091916 -2.761923 0.000000 6 8 0 -1.091916 2.761923 -0.000000 7 8 0 -1.091916 -2.245253 -0.000000 8 8 0 1.091916 2.245253 0.000000 9 1 0 -1.529372 0.208004 0.000000 10 1 0 1.529372 -0.208004 0.000000 11 1 0 -1.129785 -3.217747 0.000000 12 1 0 1.129785 3.217747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7118542 0.9684412 0.8280465 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.5216641311 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -455.728563060 A.U. after 11 cycles Convg = 0.7705D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010030374 RMS 0.002596099 Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 8.44D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02676 0.02676 0.02731 0.02731 0.02779 Eigenvalues --- 0.03103 0.03103 0.03971 0.03971 0.15922 Eigenvalues --- 0.16000 0.16000 0.16636 0.21736 0.22000 Eigenvalues --- 0.23395 0.25000 0.25000 0.28307 0.44762 Eigenvalues --- 0.48253 0.49899 0.53849 0.55843 0.67325 Eigenvalues --- 0.76959 0.83094 0.92043 0.93691 1.02301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.12333 -0.08432 -0.00238 -0.03663 Cosine: 1.000 > 0.710 Length: 0.797 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00703044 RMS(Int)= 0.00003041 Iteration 2 RMS(Cart)= 0.00006228 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 2.78874 0.00367 0.01157 -0.00032 0.01125 2.79998 R2 2.30054 -0.00263 -0.00181 -0.00388 -0.00569 2.29484 R3 2.53613 0.01003 0.01104 0.00541 0.01645 2.55258 R4 2.78874 0.00367 0.01157 -0.00032 0.01125 2.79998 R5 2.30054 -0.00263 -0.00181 -0.00388 -0.00569 2.29484 R6 2.53613 0.01003 0.01104 0.00541 0.01645 2.55258 R7 2.53331 -0.00056 -0.00126 -0.00118 -0.00245 2.53086 R8 2.04911 0.00015 0.00741 -0.00581 0.00160 2.05071 R9 2.04911 0.00015 0.00741 -0.00581 0.00160 2.05071 R10 1.83914 0.00176 0.00846 -0.00345 0.00502 1.84416 R11 1.83914 0.00176 0.00846 -0.00345 0.00502 1.84416 A1 2.15046 -0.00024 0.00275 -0.00028 0.00247 2.15293 A2 1.99572 -0.00246 -0.00579 -0.00610 -0.01189 1.98383 A3 2.13701 0.00270 0.00304 0.00638 0.00941 2.14643 A4 2.15046 -0.00024 0.00275 -0.00028 0.00247 2.15293 A5 1.99572 -0.00246 -0.00579 -0.00610 -0.01189 1.98383 A6 2.13701 0.00270 0.00304 0.00638 0.00941 2.14643 A7 2.16742 -0.00049 -0.00150 -0.00147 -0.00297 2.16445 A8 1.99709 0.00002 -0.00129 0.00019 -0.00110 1.99599 A9 2.11868 0.00047 0.00279 0.00128 0.00407 2.12275 A10 2.16742 -0.00049 -0.00150 -0.00147 -0.00297 2.16445 A11 1.99709 0.00002 -0.00129 0.00019 -0.00110 1.99599 A12 2.11868 0.00047 0.00279 0.00128 0.00407 2.12275 A13 1.85294 0.00001 -0.01041 0.00621 -0.00420 1.84874 A14 1.85294 0.00001 -0.01041 0.00621 -0.00420 1.84874 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010030 0.002500 NO RMS Force 0.002596 0.001667 NO Maximum Displacement 0.015733 0.010000 NO RMS Displacement 0.007045 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.874977 0.000000 3 C 2.491817 1.481688 0.000000 4 C 1.481688 2.491817 1.339275 0.000000 5 O 1.214379 4.868252 3.593745 2.376698 0.000000 6 O 4.868252 1.214379 2.376698 3.593745 5.944219 7 O 1.350766 4.256633 2.775957 2.372058 2.255032 8 O 4.256633 1.350766 2.372058 2.775957 5.001747 9 H 2.753978 2.167847 1.085188 2.120242 3.962070 10 H 2.167847 2.753978 2.120242 1.085188 2.597133 11 H 1.870905 5.221733 3.740046 3.188722 2.281000 12 H 5.221733 1.870905 3.188722 3.740046 5.976869 6 7 8 9 10 6 O 0.000000 7 O 5.001747 0.000000 8 O 2.255032 4.987137 0.000000 9 H 2.597133 2.479864 3.326000 0.000000 10 H 3.962070 3.326000 2.479864 3.090706 0.000000 11 H 5.976869 0.975886 5.894275 3.438875 4.026094 12 H 2.281000 5.894275 0.975886 4.026094 3.438875 11 12 11 H 0.000000 12 H 6.820419 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216957 -1.925303 -0.000000 2 6 0 -0.216957 1.925303 -0.000000 3 6 0 -0.479809 0.467116 0.000000 4 6 0 0.479809 -0.467116 0.000000 5 8 0 1.096781 -2.762337 -0.000000 6 8 0 -1.096781 2.762337 -0.000000 7 8 0 -1.096781 -2.239410 -0.000000 8 8 0 1.096781 2.239410 -0.000000 9 1 0 -1.532101 0.201947 0.000000 10 1 0 1.532101 -0.201947 0.000000 11 1 0 -1.138978 -3.214383 -0.000000 12 1 0 1.138978 3.214383 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6611945 0.9694076 0.8276782 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0508344344 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) SCF Done: E(RB+HF-LYP) = -455.728914793 A.U. after 9 cycles Convg = 0.6240D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003579345 RMS 0.000859315 Step number 5 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.85D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02676 0.02676 0.02731 0.02731 0.02779 Eigenvalues --- 0.03105 0.03105 0.03971 0.03971 0.15952 Eigenvalues --- 0.16000 0.16000 0.16529 0.21985 0.22000 Eigenvalues --- 0.22722 0.25000 0.25000 0.30982 0.42248 Eigenvalues --- 0.48253 0.49640 0.53849 0.55880 0.65146 Eigenvalues --- 0.76959 0.81405 0.92043 0.93691 1.02269 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.38642 -0.32458 -0.08535 0.02215 0.00135 Cosine: 1.000 > 0.670 Length: 1.078 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00317225 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000610 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 2.79998 0.00086 0.00417 0.00003 0.00420 2.80419 R2 2.29484 -0.00066 -0.00265 0.00072 -0.00192 2.29292 R3 2.55258 0.00358 0.00645 0.00160 0.00805 2.56063 R4 2.79998 0.00086 0.00417 0.00003 0.00420 2.80419 R5 2.29484 -0.00066 -0.00265 0.00072 -0.00192 2.29292 R6 2.55258 0.00358 0.00645 0.00160 0.00805 2.56063 R7 2.53086 0.00038 -0.00122 0.00173 0.00051 2.53137 R8 2.05071 -0.00051 -0.00030 -0.00049 -0.00079 2.04992 R9 2.05071 -0.00051 -0.00030 -0.00049 -0.00079 2.04992 R10 1.84416 -0.00059 0.00166 -0.00157 0.00009 1.84424 R11 1.84416 -0.00059 0.00166 -0.00157 0.00009 1.84424 A1 2.15293 0.00024 0.00059 0.00175 0.00234 2.15527 A2 1.98383 -0.00008 -0.00208 -0.00046 -0.00254 1.98129 A3 2.14643 -0.00016 0.00149 -0.00130 0.00020 2.14662 A4 2.15293 0.00024 0.00059 0.00175 0.00234 2.15527 A5 1.98383 -0.00008 -0.00208 -0.00046 -0.00254 1.98129 A6 2.14643 -0.00016 0.00149 -0.00130 0.00020 2.14662 A7 2.16445 0.00012 -0.00091 0.00119 0.00028 2.16473 A8 1.99599 -0.00001 0.00019 -0.00058 -0.00038 1.99561 A9 2.12275 -0.00011 0.00072 -0.00061 0.00010 2.12285 A10 2.16445 0.00012 -0.00091 0.00119 0.00028 2.16473 A11 1.99599 -0.00001 0.00019 -0.00058 -0.00038 1.99561 A12 2.12275 -0.00011 0.00072 -0.00061 0.00010 2.12285 A13 1.84874 0.00060 0.00342 -0.00062 0.00280 1.85154 A14 1.84874 0.00060 0.00342 -0.00062 0.00280 1.85154 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003579 0.002500 NO RMS Force 0.000859 0.001667 YES Maximum Displacement 0.007709 0.010000 YES RMS Displacement 0.003170 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.879683 0.000000 3 C 2.494227 1.483911 0.000000 4 C 1.483911 2.494227 1.339544 0.000000 5 O 1.213361 4.873252 3.595955 2.379319 0.000000 6 O 4.873252 1.213361 2.379319 3.595955 5.948926 7 O 1.355026 4.260258 2.777445 2.375481 2.258072 8 O 4.260258 1.355026 2.375481 2.777445 5.005587 9 H 2.755926 2.169240 1.084772 2.120194 3.963145 10 H 2.169240 2.755926 2.120194 1.084772 2.600596 11 H 1.876525 5.225935 3.742025 3.193776 2.287534 12 H 5.225935 1.876525 3.193776 3.742025 5.980620 6 7 8 9 10 6 O 0.000000 7 O 5.005587 0.000000 8 O 2.258072 4.991978 0.000000 9 H 2.600596 2.479652 3.329566 0.000000 10 H 3.963145 3.329566 2.479652 3.090230 0.000000 11 H 5.980620 0.975931 5.900275 3.438241 4.032248 12 H 2.287534 5.900275 0.975931 4.032248 3.438241 11 12 11 H 0.000000 12 H 6.827264 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219799 -1.927349 0.000000 2 6 0 -0.219799 1.927349 0.000000 3 6 0 -0.480567 0.466530 -0.000000 4 6 0 0.480567 -0.466530 -0.000000 5 8 0 1.098346 -2.764248 0.000000 6 8 0 -1.098346 2.764248 0.000000 7 8 0 -1.098346 -2.241339 -0.000000 8 8 0 1.098346 2.241339 -0.000000 9 1 0 -1.532106 0.200081 -0.000000 10 1 0 1.532106 -0.200081 -0.000000 11 1 0 -1.144098 -3.216197 -0.000000 12 1 0 1.144098 3.216197 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6436895 0.9678739 0.8261858 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7123985620 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) SCF Done: E(RB+HF-LYP) = -455.728951971 A.U. after 9 cycles Convg = 0.2844D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000778989 RMS 0.000239191 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= 1.46D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02676 0.02676 0.02731 0.02731 0.02779 Eigenvalues --- 0.03104 0.03104 0.03971 0.03971 0.15761 Eigenvalues --- 0.16000 0.16000 0.16077 0.21610 0.22000 Eigenvalues --- 0.22687 0.25000 0.25000 0.31067 0.43307 Eigenvalues --- 0.48253 0.48608 0.53849 0.56222 0.60589 Eigenvalues --- 0.76959 0.77698 0.92043 0.93691 1.02558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.20979 -0.20039 -0.02947 0.02361 -0.00979 DIIS coeff's: 0.00625 Cosine: 0.966 > 0.500 Length: 1.195 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00071443 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80419 -0.00056 0.00000 -0.00064 -0.00064 2.80355 R2 2.29292 -0.00006 -0.00039 0.00015 -0.00024 2.29268 R3 2.56063 0.00040 0.00080 0.00060 0.00140 2.56203 R4 2.80419 -0.00056 0.00000 -0.00064 -0.00064 2.80355 R5 2.29292 -0.00006 -0.00039 0.00015 -0.00024 2.29268 R6 2.56063 0.00040 0.00080 0.00060 0.00140 2.56203 R7 2.53137 -0.00016 0.00018 -0.00049 -0.00032 2.53106 R8 2.04992 -0.00022 -0.00068 0.00023 -0.00045 2.04947 R9 2.04992 -0.00022 -0.00068 0.00023 -0.00045 2.04947 R10 1.84424 -0.00078 -0.00071 -0.00032 -0.00103 1.84321 R11 1.84424 -0.00078 -0.00071 -0.00032 -0.00103 1.84321 A1 2.15527 0.00006 0.00051 -0.00012 0.00039 2.15567 A2 1.98129 -0.00001 -0.00070 0.00044 -0.00025 1.98104 A3 2.14662 -0.00006 0.00019 -0.00033 -0.00014 2.14648 A4 2.15527 0.00006 0.00051 -0.00012 0.00039 2.15567 A5 1.98129 -0.00001 -0.00070 0.00044 -0.00025 1.98104 A6 2.14662 -0.00006 0.00019 -0.00033 -0.00014 2.14648 A7 2.16473 -0.00004 0.00009 -0.00033 -0.00024 2.16448 A8 1.99561 0.00007 -0.00015 0.00063 0.00048 1.99609 A9 2.12285 -0.00002 0.00007 -0.00030 -0.00023 2.12262 A10 2.16473 -0.00004 0.00009 -0.00033 -0.00024 2.16448 A11 1.99561 0.00007 -0.00015 0.00063 0.00048 1.99609 A12 2.12285 -0.00002 0.00007 -0.00030 -0.00023 2.12262 A13 1.85154 -0.00014 0.00013 -0.00076 -0.00063 1.85091 A14 1.85154 -0.00014 0.00013 -0.00076 -0.00063 1.85091 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000779 0.002500 YES RMS Force 0.000239 0.001667 YES Maximum Displacement 0.001993 0.010000 YES RMS Displacement 0.000715 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4839 -DE/DX = -0.0006 ! ! R2 R(1,5) 1.2134 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.355 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.4839 -DE/DX = -0.0006 ! ! R5 R(2,6) 1.2134 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.355 -DE/DX = 0.0004 ! ! R7 R(3,4) 1.3395 -DE/DX = -0.0002 ! ! R8 R(3,9) 1.0848 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0848 -DE/DX = -0.0002 ! ! R10 R(7,11) 0.9759 -DE/DX = -0.0008 ! ! R11 R(8,12) 0.9759 -DE/DX = -0.0008 ! ! A1 A(4,1,5) 123.4881 -DE/DX = 0.0001 ! ! A2 A(4,1,7) 113.5196 -DE/DX = 0.0 ! ! A3 A(5,1,7) 122.9923 -DE/DX = -0.0001 ! ! A4 A(3,2,6) 123.4881 -DE/DX = 0.0001 ! ! A5 A(3,2,8) 113.5196 -DE/DX = 0.0 ! ! A6 A(6,2,8) 122.9923 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.0297 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.34 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 121.6302 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.0297 -DE/DX = 0.0 ! ! A11 A(1,4,10) 114.34 -DE/DX = 0.0001 ! ! A12 A(3,4,10) 121.6302 -DE/DX = 0.0 ! ! A13 A(1,7,11) 106.0855 -DE/DX = -0.0001 ! ! A14 A(2,8,12) 106.0855 -DE/DX = -0.0001 ! ! D1 D(5,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,4,10) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,4,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,4,10) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,7,11) 180.0 -DE/DX = 0.0 ! ! D6 D(5,1,7,11) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,9) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(3,2,8,12) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,8,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.879683 0.000000 3 C 2.494227 1.483911 0.000000 4 C 1.483911 2.494227 1.339544 0.000000 5 O 1.213361 4.873252 3.595955 2.379319 0.000000 6 O 4.873252 1.213361 2.379319 3.595955 5.948926 7 O 1.355026 4.260258 2.777445 2.375481 2.258072 8 O 4.260258 1.355026 2.375481 2.777445 5.005587 9 H 2.755926 2.169240 1.084772 2.120194 3.963145 10 H 2.169240 2.755926 2.120194 1.084772 2.600596 11 H 1.876525 5.225935 3.742025 3.193776 2.287534 12 H 5.225935 1.876525 3.193776 3.742025 5.980620 6 7 8 9 10 6 O 0.000000 7 O 5.005587 0.000000 8 O 2.258072 4.991978 0.000000 9 H 2.600596 2.479652 3.329566 0.000000 10 H 3.963145 3.329566 2.479652 3.090230 0.000000 11 H 5.980620 0.975931 5.900275 3.438241 4.032248 12 H 2.287534 5.900275 0.975931 4.032248 3.438241 11 12 11 H 0.000000 12 H 6.827264 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219799 -1.927349 0.000000 2 6 0 -0.219799 1.927349 -0.000000 3 6 0 -0.480567 0.466530 -0.000000 4 6 0 0.480567 -0.466530 0.000000 5 8 0 1.098346 -2.764248 0.000000 6 8 0 -1.098346 2.764248 -0.000000 7 8 0 -1.098346 -2.241339 -0.000000 8 8 0 1.098346 2.241339 -0.000000 9 1 0 -1.532106 0.200081 -0.000000 10 1 0 1.532106 -0.200081 -0.000000 11 1 0 -1.144098 -3.216197 -0.000000 12 1 0 1.144098 3.216197 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6436895 0.9678739 0.8261858 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.21030 -19.21030 -19.15383 -19.15383 -10.33794 Alpha occ. eigenvalues -- -10.33794 -10.23376 -10.23292 -1.11908 -1.11828 Alpha occ. eigenvalues -- -1.02839 -1.02821 -0.82888 -0.71299 -0.62566 Alpha occ. eigenvalues -- -0.60728 -0.52524 -0.51051 -0.48876 -0.48078 Alpha occ. eigenvalues -- -0.46503 -0.45489 -0.41654 -0.41352 -0.40590 Alpha occ. eigenvalues -- -0.33525 -0.33282 -0.30514 -0.30068 -0.28396 Alpha virt. eigenvalues -- -0.09227 0.02780 0.05815 0.07092 0.09355 Alpha virt. eigenvalues -- 0.12119 0.16663 0.20339 0.25703 0.26067 Alpha virt. eigenvalues -- 0.28588 0.28852 0.40864 0.42892 0.49262 Alpha virt. eigenvalues -- 0.49895 0.53464 0.54920 0.61386 0.62195 Alpha virt. eigenvalues -- 0.63333 0.63477 0.64684 0.65560 0.73303 Alpha virt. eigenvalues -- 0.75643 0.76304 0.79837 0.82382 0.85317 Alpha virt. eigenvalues -- 0.87172 0.88285 0.89705 0.91609 0.92335 Alpha virt. eigenvalues -- 0.96962 1.01055 1.01678 1.02803 1.03536 Alpha virt. eigenvalues -- 1.04368 1.07781 1.15768 1.26216 1.26945 Alpha virt. eigenvalues -- 1.32048 1.34164 1.37652 1.38847 1.38962 Alpha virt. eigenvalues -- 1.46786 1.52257 1.54924 1.67302 1.68177 Alpha virt. eigenvalues -- 1.68970 1.71431 1.74795 1.77699 1.77773 Alpha virt. eigenvalues -- 1.79668 1.79958 1.80608 1.87579 1.89837 Alpha virt. eigenvalues -- 1.92534 1.95865 2.01534 2.02638 2.05507 Alpha virt. eigenvalues -- 2.09888 2.21517 2.24955 2.31233 2.37061 Alpha virt. eigenvalues -- 2.40816 2.41541 2.50918 2.62825 2.63421 Alpha virt. eigenvalues -- 2.64615 2.68018 2.68230 2.72456 2.88739 Alpha virt. eigenvalues -- 2.93904 2.97827 2.98986 3.14059 3.14666 Alpha virt. eigenvalues -- 3.80407 3.85049 4.04910 4.15356 4.18361 Alpha virt. eigenvalues -- 4.32403 4.41215 4.51674 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.579899 2 C 0.579899 3 C -0.156808 4 C -0.156808 5 O -0.460126 6 O -0.460126 7 O -0.573579 8 O -0.573579 9 H 0.193960 10 H 0.193960 11 H 0.416654 12 H 0.416654 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579899 2 C 0.579899 3 C 0.037152 4 C 0.037152 5 O -0.460126 6 O -0.460126 7 O -0.156925 8 O -0.156925 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): = 1241.3788 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H4O4\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\fumaric_acid_3422\\0,1\C,1.8306936942, -0.6415188952,0.\C,-1.8306936942,0.6415188952,0.\C,-0.3484110937,0.572 0178219,0.\C,0.3484110937,-0.5720178219,0.\O,2.4520518452,-1.683707965 1,0.\O,-2.4520518452,1.6837079651,0.\O,2.4290333184,0.5742468425,0.\O, -2.4290333184,-0.5742468425,0.\H,0.1444788116,1.5383453928,0.\H,-0.144 4788116,-1.5383453928,0.\H,3.3897853042,0.4027887076,0.\H,-3.389785304 2,-0.4027887076,0.\\Version=IA64L-G03RevC.02\State=1-AG\HF=-455.728952 \RMSD=2.844e-09\RMSF=3.708e-04\Dipole=0.,0.,0.\PG=C02H [SGH(C4H4O4)]\\ @ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 29.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:22:25 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31857.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32185. 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 10-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 ------------------------------------------------- ----------------- fumaric_acid_3422 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.8306936942,-0.6415188952,0. C,0,-1.8306936942,0.6415188952,0. C,0,-0.3484110937,0.5720178219,0. C,0,0.3484110937,-0.5720178219,0. O,0,2.4520518452,-1.6837079651,0. O,0,-2.4520518452,1.6837079651,0. O,0,2.4290333184,0.5742468425,0. O,0,-2.4290333184,-0.5742468425,0. H,0,0.1444788116,1.5383453928,0. H,0,-0.1444788116,-1.5383453928,0. H,0,3.3897853042,0.4027887076,0. H,0,-3.3897853042,-0.4027887076,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.879683 0.000000 3 C 2.494227 1.483911 0.000000 4 C 1.483911 2.494227 1.339544 0.000000 5 O 1.213361 4.873252 3.595955 2.379319 0.000000 6 O 4.873252 1.213361 2.379319 3.595955 5.948926 7 O 1.355026 4.260258 2.777445 2.375481 2.258072 8 O 4.260258 1.355026 2.375481 2.777445 5.005587 9 H 2.755926 2.169240 1.084772 2.120194 3.963145 10 H 2.169240 2.755926 2.120194 1.084772 2.600596 11 H 1.876525 5.225935 3.742025 3.193776 2.287534 12 H 5.225935 1.876525 3.193776 3.742025 5.980620 6 7 8 9 10 6 O 0.000000 7 O 5.005587 0.000000 8 O 2.258072 4.991978 0.000000 9 H 2.600596 2.479652 3.329566 0.000000 10 H 3.963145 3.329566 2.479652 3.090230 0.000000 11 H 5.980620 0.975931 5.900275 3.438241 4.032248 12 H 2.287534 5.900275 0.975931 4.032248 3.438241 11 12 11 H 0.000000 12 H 6.827264 0.000000 Framework group C2H[SGH(C4H4O4)] Deg. of freedom 11 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219799 -1.927349 0.000000 2 6 0 -0.219799 1.927349 -0.000000 3 6 0 -0.480567 0.466530 -0.000000 4 6 0 0.480567 -0.466530 0.000000 5 8 0 1.098346 -2.764248 0.000000 6 8 0 -1.098346 2.764248 -0.000000 7 8 0 -1.098346 -2.241339 0.000000 8 8 0 1.098346 2.241339 -0.000000 9 1 0 -1.532106 0.200081 0.000000 10 1 0 1.532106 -0.200081 -0.000000 11 1 0 -1.144098 -3.216197 0.000000 12 1 0 1.144098 3.216197 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6436895 0.9678739 0.8261858 92 basis functions, 144 primitive gaussians, 92 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7123985620 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (AG) (BU) (BU) (BU) SCF Done: E(RPBE+HF-PBE) = -452.742813235 A.U. after 11 cycles Convg = 0.7981D-09 -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 = 57.1293 Anisotropy = 85.6838 XX= 25.4786 YX= -76.3945 ZX= -0.0000 XY= -47.4984 YY= 31.6575 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 114.2518 Eigenvalues: -33.4554 90.5915 114.2518 2 C Isotropic = 57.1293 Anisotropy = 85.6838 XX= 25.4786 YX= -76.3945 ZX= 0.0000 XY= -47.4984 YY= 31.6575 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 114.2518 Eigenvalues: -33.4554 90.5915 114.2518 3 C Isotropic = 84.0470 Anisotropy = 118.5361 XX= 57.8419 YX= -40.5105 ZX= 0.0000 XY= -67.3139 YY= 31.2281 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 163.0711 Eigenvalues: -10.9952 100.0652 163.0711 4 C Isotropic = 84.0470 Anisotropy = 118.5361 XX= 57.8419 YX= -40.5105 ZX= 0.0000 XY= -67.3139 YY= 31.2281 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 163.0711 Eigenvalues: -10.9952 100.0652 163.0711 5 O Isotropic = -96.8332 Anisotropy = 592.3926 XX= -308.6503 YX= 62.1784 ZX= -0.0000 XY= 92.2991 YY= -279.9445 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 298.0952 Eigenvalues: -372.8584 -215.7364 298.0952 6 O Isotropic = -96.8332 Anisotropy = 592.3926 XX= -308.6503 YX= 62.1784 ZX= 0.0000 XY= 92.2991 YY= -279.9445 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 298.0952 Eigenvalues: -372.8584 -215.7364 298.0952 7 O Isotropic = 165.1831 Anisotropy = 175.5943 XX= 259.9003 YX= 139.8728 ZX= -0.0000 XY= 9.6574 YY= 32.0948 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 203.5543 Eigenvalues: 9.7491 203.5543 282.2460 8 O Isotropic = 165.1831 Anisotropy = 175.5943 XX= 259.9003 YX= 139.8728 ZX= 0.0000 XY= 9.6574 YY= 32.0948 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 203.5543 Eigenvalues: 9.7491 203.5543 282.2460 9 H Isotropic = 24.9334 Anisotropy = 6.2199 XX= 25.2708 YX= -0.8969 ZX= 0.0000 XY= -3.8102 YY= 27.6258 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.9037 Eigenvalues: 21.9037 23.8166 29.0800 10 H Isotropic = 24.9334 Anisotropy = 6.2199 XX= 25.2708 YX= -0.8969 ZX= -0.0000 XY= -3.8102 YY= 27.6258 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.9037 Eigenvalues: 21.9037 23.8166 29.0800 11 H Isotropic = 26.3689 Anisotropy = 12.2568 XX= 23.3123 YX= 7.7855 ZX= 0.0000 XY= 4.6689 YY= 31.0863 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 24.7081 Eigenvalues: 19.8585 24.7081 34.5401 12 H Isotropic = 26.3689 Anisotropy = 12.2568 XX= 23.3123 YX= 7.7855 ZX= -0.0000 XY= 4.6689 YY= 31.0863 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 24.7081 Eigenvalues: 19.8585 24.7081 34.5401 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17582 -19.17558 -19.12344 -19.12332 -10.32572 Alpha occ. eigenvalues -- -10.32547 -10.22301 -10.22213 -1.15931 -1.15875 Alpha occ. eigenvalues -- -1.06838 -1.06802 -0.85716 -0.73697 -0.64029 Alpha occ. eigenvalues -- -0.62239 -0.54757 -0.52364 -0.49017 -0.48390 Alpha occ. eigenvalues -- -0.48268 -0.47242 -0.42088 -0.41497 -0.40568 Alpha occ. eigenvalues -- -0.33666 -0.33274 -0.31358 -0.30591 -0.28712 Alpha virt. eigenvalues -- -0.08178 0.04250 0.09684 0.10949 0.11504 Alpha virt. eigenvalues -- 0.15131 0.20691 0.22803 0.28651 0.29368 Alpha virt. eigenvalues -- 0.33981 0.35611 0.44022 0.52278 0.68611 Alpha virt. eigenvalues -- 0.70290 0.72039 0.72405 0.79302 0.81191 Alpha virt. eigenvalues -- 0.81788 0.83702 0.84015 0.88979 0.96822 Alpha virt. eigenvalues -- 0.97023 1.05841 1.11576 1.12252 1.16508 Alpha virt. eigenvalues -- 1.36189 1.37800 1.43022 1.43770 1.47436 Alpha virt. eigenvalues -- 1.58172 1.58674 1.58998 1.60356 1.61708 Alpha virt. eigenvalues -- 1.64100 1.65456 1.67189 1.73399 1.82561 Alpha virt. eigenvalues -- 1.95072 2.03598 2.05115 2.05437 2.17965 Alpha virt. eigenvalues -- 2.22384 2.25465 2.50971 2.51127 2.65567 Alpha virt. eigenvalues -- 2.73450 2.76674 2.78118 3.13479 3.20743 Alpha virt. eigenvalues -- 3.40455 3.53541 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.656148 2 C 0.656148 3 C -0.182739 4 C -0.182739 5 O -0.493287 6 O -0.493287 7 O -0.479119 8 O -0.479119 9 H 0.209099 10 H 0.209099 11 H 0.289899 12 H 0.289899 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.656148 2 C 0.656148 3 C 0.026360 4 C 0.026360 5 O -0.493287 6 O -0.493287 7 O -0.189221 8 O -0.189221 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): = 1240.8141 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H4O4\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\fumaric_acid_3422\\0,1\ C,0,1.8306936942,-0.6415188952,0.\C,0,-1.8306936942,0.6415188952,0.\C, 0,-0.3484110937,0.5720178219,0.\C,0,0.3484110937,-0.5720178219,0.\O,0, 2.4520518452,-1.6837079651,0.\O,0,-2.4520518452,1.6837079651,0.\O,0,2. 4290333184,0.5742468425,0.\O,0,-2.4290333184,-0.5742468425,0.\H,0,0.14 44788116,1.5383453928,0.\H,0,-0.1444788116,-1.5383453928,0.\H,0,3.3897 853042,0.4027887076,0.\H,0,-3.3897853042,-0.4027887076,0.\\Version=IA6 4L-G03RevC.02\State=1-AG\HF=-452.7428132\RMSD=7.981e-10\Dipole=0.,0.,0 .\PG=C02H [SGH(C4H4O4)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:22:37 2007.