Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.57467 -0.40268 0. C -0.8557 -0.40268 0. O -1.52324 -1.43259 0. C 1.07666 0.93671 0. O 2.27533 1.20033 0. C -0.0999 1.90687 0. H -0.11925 2.9767 -0.00012 C -1.35125 1.03951 0. H -2.34623 1.43309 0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,4) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.2273 estimate D2E/DX2 ! ! R4 R(2,8) 1.525 estimate D2E/DX2 ! ! R5 R(4,5) 1.2273 estimate D2E/DX2 ! ! R6 R(4,6) 1.525 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.5226 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.5455 estimate D2E/DX2 ! ! A2 A(1,2,3) 122.9492 estimate D2E/DX2 ! ! A3 A(1,2,8) 108.9629 estimate D2E/DX2 ! ! A4 A(3,2,8) 128.0879 estimate D2E/DX2 ! ! A5 A(1,4,5) 122.9492 estimate D2E/DX2 ! ! A6 A(1,4,6) 108.9629 estimate D2E/DX2 ! ! A7 A(5,4,6) 128.0879 estimate D2E/DX2 ! ! A8 A(4,6,7) 130.5449 estimate D2E/DX2 ! ! A9 A(4,6,8) 105.7643 estimate D2E/DX2 ! ! A10 A(7,6,8) 123.6908 estimate D2E/DX2 ! ! A11 A(2,8,6) 105.7644 estimate D2E/DX2 ! ! A12 A(2,8,9) 130.5448 estimate D2E/DX2 ! ! A13 A(6,8,9) 123.6908 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,8,6) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,8,9) -179.9914 estimate D2E/DX2 ! ! D7 D(3,2,8,6) 180.0 estimate D2E/DX2 ! ! D8 D(3,2,8,9) 0.0086 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -179.9914 estimate D2E/DX2 ! ! D10 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(5,4,6,7) 0.0086 estimate D2E/DX2 ! ! D12 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D13 D(4,6,8,2) 0.0 estimate D2E/DX2 ! ! D14 D(4,6,8,9) 179.9922 estimate D2E/DX2 ! ! D15 D(7,6,8,2) 179.9922 estimate D2E/DX2 ! ! D16 D(7,6,8,9) -0.0157 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.574666 -0.402685 0.000000 2 6 0 -0.855705 -0.402685 0.000000 3 8 0 -1.523237 -1.432591 0.000001 4 6 0 1.076657 0.936705 0.000000 5 8 0 2.275327 1.200331 0.000001 6 6 0 -0.099898 1.906872 -0.000001 7 1 0 -0.119253 2.976697 -0.000123 8 6 0 -1.351249 1.039514 -0.000001 9 1 0 -2.346234 1.433095 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430371 0.000000 3 O 2.337072 1.227317 0.000000 4 C 1.430371 2.351167 3.517530 0.000000 5 O 2.337072 3.517530 4.621836 1.227317 0.000000 6 C 2.406053 2.430082 3.630139 1.524961 2.478083 7 H 3.449891 3.458697 4.627418 2.364692 2.981525 8 C 2.406052 1.524960 2.478081 2.430082 3.630139 9 H 3.449890 2.364690 2.981522 3.458697 4.627418 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.522560 2.295755 0.000000 9 H 2.295755 2.709640 1.070000 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.981828 0.000000 2 6 0 -1.175584 0.166988 0.000000 3 8 0 -2.310918 0.633168 -0.000001 4 6 0 1.175584 0.166988 0.000000 5 8 0 2.310918 0.633168 -0.000001 6 6 0 0.761280 -1.300615 0.000001 7 1 0 1.354819 -2.190902 0.000123 8 6 0 -0.761281 -1.300613 0.000001 9 1 0 -1.354821 -2.190899 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3976427 2.2804525 1.6811892 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.4131791128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.794371158075E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.51951 -1.45425 -1.38846 -1.22021 -0.98969 Alpha occ. eigenvalues -- -0.84966 -0.82612 -0.68728 -0.66224 -0.64378 Alpha occ. eigenvalues -- -0.60152 -0.58228 -0.56080 -0.55393 -0.47702 Alpha occ. eigenvalues -- -0.44722 -0.44396 -0.40692 Alpha virt. eigenvalues -- -0.07221 0.02692 0.02965 0.03153 0.05570 Alpha virt. eigenvalues -- 0.08875 0.09839 0.12720 0.14123 0.17640 Alpha virt. eigenvalues -- 0.20241 0.20798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.246356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.666596 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.227825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.666596 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.227825 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.807887 0.000000 0.000000 8 C 0.000000 4.174514 0.000000 9 H 0.000000 0.000000 0.807887 Mulliken charges: 1 1 O -0.246356 2 C 0.333404 3 O -0.227825 4 C 0.333404 5 O -0.227825 6 C -0.174513 7 H 0.192113 8 C -0.174514 9 H 0.192113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.246356 2 C 0.333404 3 O -0.227825 4 C 0.333404 5 O -0.227825 6 C 0.017600 8 C 0.017599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.2513 Z= 0.0000 Tot= 4.2513 N-N= 1.744131791128D+02 E-N=-2.968368479387D+02 KE=-2.351869984972D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009188154 0.013255778 0.000000034 2 6 -0.009357509 0.037689423 0.000001099 3 8 0.030121832 0.015293009 -0.000000286 4 6 -0.032008400 0.021989834 -0.000001161 5 8 -0.024891754 -0.022838632 0.000000255 6 6 -0.113233069 -0.129015882 -0.000007216 7 1 0.007175467 0.007100321 0.000003690 8 6 0.160548544 0.060753266 0.000007275 9 1 -0.009166958 -0.004227116 -0.000003691 ------------------------------------------------------------------- Cartesian Forces: Max 0.160548544 RMS 0.048950508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155228443 RMS 0.030690970 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.00453 0.00499 0.00672 0.00726 Eigenvalues --- 0.01050 0.16000 0.16000 0.22829 0.24762 Eigenvalues --- 0.25000 0.25000 0.28968 0.29430 0.29934 Eigenvalues --- 0.37230 0.37230 0.39319 0.40093 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-8.84543478D-02 EMin= 4.45072896D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04572655 RMS(Int)= 0.00820488 Iteration 2 RMS(Cart)= 0.00945487 RMS(Int)= 0.00012025 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00011954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04457 0.00000 -0.05638 -0.05654 2.64647 R2 2.70301 -0.04457 0.00000 -0.05638 -0.05654 2.64647 R3 2.31929 -0.02922 0.00000 -0.01830 -0.01830 2.30100 R4 2.88176 -0.03791 0.00000 -0.06205 -0.06199 2.81977 R5 2.31929 -0.02922 0.00000 -0.01830 -0.01830 2.30100 R6 2.88176 -0.03791 0.00000 -0.06205 -0.06199 2.81977 R7 2.02201 0.00697 0.00000 0.00957 0.00957 2.03158 R8 2.87722 -0.15523 0.00000 -0.25255 -0.25235 2.62487 R9 2.02201 0.00697 0.00000 0.00957 0.00957 2.03158 A1 1.92938 -0.03003 0.00000 -0.05601 -0.05644 1.87294 A2 2.14587 -0.02209 0.00000 -0.04110 -0.04106 2.10480 A3 1.90176 0.00486 0.00000 0.00865 0.00858 1.91034 A4 2.23556 0.01724 0.00000 0.03245 0.03248 2.26804 A5 2.14587 -0.02209 0.00000 -0.04110 -0.04106 2.10480 A6 1.90176 0.00486 0.00000 0.00866 0.00858 1.91034 A7 2.23556 0.01724 0.00000 0.03245 0.03248 2.26804 A8 2.27844 -0.01246 0.00000 -0.02848 -0.02863 2.24981 A9 1.84594 0.01016 0.00000 0.01935 0.01964 1.86557 A10 2.15881 0.00231 0.00000 0.00913 0.00899 2.16780 A11 1.84594 0.01016 0.00000 0.01935 0.01964 1.86557 A12 2.27844 -0.01246 0.00000 -0.02848 -0.02863 2.24981 A13 2.15881 0.00231 0.00000 0.00913 0.00899 2.16780 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D9 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D12 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14146 0.00000 0.00000 0.00001 0.00001 3.14146 D15 3.14146 0.00000 0.00000 0.00001 0.00001 3.14146 D16 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00025 Item Value Threshold Converged? Maximum Force 0.155228 0.000450 NO RMS Force 0.030691 0.000300 NO Maximum Displacement 0.122843 0.001800 NO RMS Displacement 0.053227 0.001200 NO Predicted change in Energy=-4.224665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.570730 -0.397006 0.000000 2 6 0 -0.829163 -0.357492 0.000002 3 8 0 -1.478250 -1.387696 -0.000001 4 6 0 1.025024 0.927713 -0.000002 5 8 0 2.217499 1.173962 0.000003 6 6 0 -0.144642 1.854220 -0.000004 7 1 0 -0.154428 2.929241 -0.000119 8 6 0 -1.286243 1.062935 0.000002 9 1 0 -2.289452 1.449378 0.000116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400451 0.000000 3 O 2.275915 1.217635 0.000000 4 C 1.400451 2.256049 3.409912 0.000000 5 O 2.275914 3.409912 4.496737 1.217635 0.000000 6 C 2.362155 2.315219 3.505500 1.492157 2.458141 7 H 3.404376 3.355277 4.515357 2.323193 2.950770 8 C 2.362155 1.492157 2.458141 2.315219 3.505500 9 H 3.404376 2.323192 2.950768 3.355277 4.515358 6 7 8 9 6 C 0.000000 7 H 1.075066 0.000000 8 C 1.389023 2.182683 0.000000 9 H 2.182683 2.597753 1.075066 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.979890 0.000000 2 6 0 -1.128025 0.149936 -0.000002 3 8 0 -2.248369 0.626868 0.000001 4 6 0 1.128025 0.149936 0.000002 5 8 0 2.248369 0.626868 -0.000003 6 6 0 0.694512 -1.277860 0.000003 7 1 0 1.298876 -2.166966 0.000119 8 6 0 -0.694512 -1.277859 -0.000002 9 1 0 -1.298877 -2.166964 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5688319 2.4387441 1.7784696 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8932351044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.115551393114 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004665784 -0.006731576 0.000000028 2 6 -0.023743773 0.004062680 0.000000626 3 8 0.009717991 -0.005884219 -0.000000040 4 6 0.004528406 0.023659588 -0.000000663 5 8 0.002099437 -0.011164852 0.000000042 6 6 -0.048683060 -0.039418769 -0.000008863 7 1 0.009844924 0.009580626 0.000004103 8 6 0.053996605 0.031752875 0.000008872 9 1 -0.012426315 -0.005856353 -0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.053996605 RMS 0.018964824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035439918 RMS 0.008439940 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-02 DEPred=-4.22D-02 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 8.55D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00454 0.00493 0.00654 0.00707 Eigenvalues --- 0.01033 0.15455 0.16000 0.22764 0.23726 Eigenvalues --- 0.24930 0.25000 0.28894 0.29431 0.34694 Eigenvalues --- 0.37169 0.37230 0.39954 0.57284 0.92213 Eigenvalues --- 0.95139 RFO step: Lambda=-7.03133742D-03 EMin= 4.45463274D-03 Quartic linear search produced a step of 0.19439. Iteration 1 RMS(Cart)= 0.02588305 RMS(Int)= 0.00090824 Iteration 2 RMS(Cart)= 0.00097785 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64647 0.00169 -0.01099 0.02503 0.01402 2.66049 R2 2.64647 0.00169 -0.01099 0.02503 0.01402 2.66049 R3 2.30100 -0.00020 -0.00356 0.00428 0.00073 2.30172 R4 2.81977 0.00162 -0.01205 0.02938 0.01733 2.83710 R5 2.30100 -0.00020 -0.00356 0.00428 0.00073 2.30172 R6 2.81977 0.00162 -0.01205 0.02937 0.01733 2.83710 R7 2.03158 0.00949 0.00186 0.02652 0.02838 2.05996 R8 2.62487 -0.03544 -0.04905 -0.04307 -0.09211 2.53277 R9 2.03158 0.00949 0.00186 0.02652 0.02838 2.05996 A1 1.87294 -0.00340 -0.01097 0.01333 0.00232 1.87527 A2 2.10480 -0.01096 -0.00798 -0.03365 -0.04163 2.06318 A3 1.91034 -0.00421 0.00167 -0.02283 -0.02117 1.88917 A4 2.26804 0.01517 0.00631 0.05648 0.06280 2.33084 A5 2.10480 -0.01096 -0.00798 -0.03365 -0.04163 2.06318 A6 1.91034 -0.00421 0.00167 -0.02283 -0.02117 1.88917 A7 2.26804 0.01517 0.00631 0.05648 0.06280 2.33084 A8 2.24981 -0.01304 -0.00556 -0.06969 -0.07526 2.17455 A9 1.86557 0.00591 0.00382 0.01617 0.02001 1.88558 A10 2.16780 0.00713 0.00175 0.05352 0.05526 2.22305 A11 1.86557 0.00591 0.00382 0.01616 0.02001 1.88558 A12 2.24981 -0.01304 -0.00556 -0.06969 -0.07526 2.17455 A13 2.16780 0.00713 0.00175 0.05352 0.05526 2.22305 D1 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D3 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 D6 -3.14146 0.00000 0.00000 -0.00013 -0.00012 -3.14158 D7 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D8 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D9 -3.14146 0.00000 0.00000 -0.00013 -0.00012 -3.14158 D10 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 D11 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D12 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14153 D13 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D14 3.14146 0.00000 0.00000 0.00010 0.00011 3.14157 D15 3.14146 0.00000 0.00000 0.00010 0.00011 3.14157 D16 -0.00025 0.00000 0.00000 0.00025 0.00027 0.00002 Item Value Threshold Converged? Maximum Force 0.035440 0.000450 NO RMS Force 0.008440 0.000300 NO Maximum Displacement 0.064215 0.001800 NO RMS Displacement 0.025887 0.001200 NO Predicted change in Energy=-5.667688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.563311 -0.386302 0.000000 2 6 0 -0.844046 -0.348213 0.000022 3 8 0 -1.448660 -1.405573 0.000010 4 6 0 1.021558 0.944905 -0.000022 5 8 0 2.223854 1.139980 -0.000009 6 6 0 -0.173710 1.853377 -0.000037 7 1 0 -0.123416 2.942300 -0.000066 8 6 0 -1.275252 1.089858 0.000035 9 1 0 -2.312564 1.424922 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407872 0.000000 3 O 2.255425 1.218019 0.000000 4 C 1.407872 2.269941 3.409799 0.000000 5 O 2.255425 3.409799 4.468468 1.218019 0.000000 6 C 2.357829 2.301379 3.499465 1.501328 2.501449 7 H 3.398703 3.368499 4.545358 2.302293 2.959398 8 C 2.357829 1.501328 2.501449 2.301379 3.499465 9 H 3.398703 2.302293 2.959398 3.368499 4.545358 6 7 8 9 6 C 0.000000 7 H 1.090085 0.000000 8 C 1.340282 2.181345 0.000000 9 H 2.181345 2.663607 1.090085 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.966249 0.000000 2 6 0 -1.134971 0.133216 -0.000022 3 8 0 -2.234234 0.657801 -0.000011 4 6 0 1.134971 0.133216 0.000022 5 8 0 2.234234 0.657801 0.000009 6 6 0 0.670141 -1.294342 0.000037 7 1 0 1.331803 -2.160648 0.000065 8 6 0 -0.670141 -1.294342 -0.000035 9 1 0 -1.331803 -2.160648 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4271085 2.4657931 1.7820865 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9280467509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.120922931320 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000681469 -0.000983185 -0.000000005 2 6 -0.008610322 0.001112890 0.000000825 3 8 0.004956232 0.002181124 0.000000643 4 6 0.001979730 0.008453233 -0.000000778 5 8 -0.003781778 -0.003875517 -0.000000672 6 6 0.008289633 0.004088528 0.000003467 7 1 0.005527950 0.000389921 -0.000000503 8 6 -0.006737784 -0.006327500 -0.000003490 9 1 -0.002305130 -0.005039493 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008610322 RMS 0.004051137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015073519 RMS 0.003590333 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.37D-03 DEPred=-5.67D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1174D-01 Trust test= 9.48D-01 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00455 0.00490 0.00626 0.00677 Eigenvalues --- 0.01031 0.11742 0.16000 0.22718 0.22784 Eigenvalues --- 0.25000 0.25051 0.28902 0.31886 0.36964 Eigenvalues --- 0.37230 0.39949 0.40729 0.74555 0.92213 Eigenvalues --- 0.94309 RFO step: Lambda=-1.78265668D-03 EMin= 4.46785248D-03 Quartic linear search produced a step of 0.06982. Iteration 1 RMS(Cart)= 0.02526146 RMS(Int)= 0.00052018 Iteration 2 RMS(Cart)= 0.00050322 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66049 0.00032 0.00098 -0.00394 -0.00296 2.65753 R2 2.66049 0.00032 0.00098 -0.00394 -0.00296 2.65753 R3 2.30172 -0.00435 0.00005 -0.00627 -0.00622 2.29550 R4 2.83710 -0.00362 0.00121 -0.01702 -0.01581 2.82129 R5 2.30172 -0.00435 0.00005 -0.00627 -0.00622 2.29550 R6 2.83710 -0.00362 0.00121 -0.01702 -0.01581 2.82129 R7 2.05996 0.00064 0.00198 0.00384 0.00582 2.06578 R8 2.53277 0.01507 -0.00643 0.02460 0.01816 2.55093 R9 2.05996 0.00064 0.00198 0.00384 0.00582 2.06578 A1 1.87527 0.00264 0.00016 0.00402 0.00420 1.87947 A2 2.06318 -0.00380 -0.00291 -0.02096 -0.02387 2.03930 A3 1.88917 0.00019 -0.00148 0.00060 -0.00088 1.88830 A4 2.33084 0.00361 0.00438 0.02037 0.02475 2.35559 A5 2.06318 -0.00380 -0.00291 -0.02096 -0.02387 2.03930 A6 1.88917 0.00019 -0.00148 0.00060 -0.00088 1.88830 A7 2.33084 0.00361 0.00438 0.02037 0.02475 2.35558 A8 2.17455 -0.00491 -0.00526 -0.03893 -0.04418 2.13037 A9 1.88558 -0.00151 0.00140 -0.00261 -0.00122 1.88436 A10 2.22305 0.00642 0.00386 0.04154 0.04540 2.26846 A11 1.88558 -0.00151 0.00140 -0.00261 -0.00122 1.88436 A12 2.17455 -0.00491 -0.00526 -0.03893 -0.04418 2.13037 A13 2.22305 0.00642 0.00386 0.04154 0.04540 2.26846 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00006 D3 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D4 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D5 0.00005 0.00000 0.00000 -0.00021 -0.00020 -0.00016 D6 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D7 -3.14153 0.00000 0.00000 -0.00015 -0.00015 3.14151 D8 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00006 D9 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D10 0.00005 0.00000 0.00000 -0.00021 -0.00020 -0.00016 D11 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00006 D12 -3.14153 0.00000 0.00000 -0.00016 -0.00015 3.14151 D13 -0.00005 0.00000 0.00000 0.00024 0.00024 0.00019 D14 3.14157 0.00000 0.00001 0.00004 0.00004 -3.14157 D15 3.14157 0.00000 0.00001 0.00004 0.00004 -3.14157 D16 0.00002 0.00000 0.00002 -0.00017 -0.00015 -0.00014 Item Value Threshold Converged? Maximum Force 0.015074 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.092851 0.001800 NO RMS Displacement 0.025232 0.001200 NO Predicted change in Energy=-9.365655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.552746 -0.371060 0.000000 2 6 0 -0.853120 -0.335964 0.000048 3 8 0 -1.428514 -1.405769 0.000090 4 6 0 1.013273 0.957701 -0.000047 5 8 0 2.216967 1.121047 -0.000089 6 6 0 -0.174230 1.862562 0.000050 7 1 0 -0.074282 2.951150 0.000044 8 6 0 -1.283671 1.093569 -0.000051 9 1 0 -2.338094 1.382019 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406305 0.000000 3 O 2.235176 1.214726 0.000000 4 C 1.406305 2.270902 3.398281 0.000000 5 O 2.235176 3.398281 4.435575 1.214726 0.000000 6 C 2.348950 2.300959 3.500745 1.492963 2.503531 7 H 3.380864 3.378122 4.562530 2.270818 2.932422 8 C 2.348950 1.492963 2.503531 2.300959 3.500745 9 H 3.380865 2.270818 2.932422 3.378122 4.562530 6 7 8 9 6 C 0.000000 7 H 1.093166 0.000000 8 C 1.349892 2.216580 0.000000 9 H 2.216580 2.754454 1.093166 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.951659 -0.000001 2 6 0 -1.135451 0.121933 -0.000048 3 8 0 -2.217788 0.673393 -0.000090 4 6 0 1.135451 0.121933 0.000047 5 8 0 2.217787 0.673393 0.000089 6 6 0 0.674946 -1.298233 -0.000050 7 1 0 1.377227 -2.135976 -0.000044 8 6 0 -0.674946 -1.298233 0.000051 9 1 0 -1.377227 -2.135977 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4124272 2.4890246 1.7930433 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1846253138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121730700249 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002775864 -0.004004764 0.000000072 2 6 -0.000187593 0.000464148 -0.000015502 3 8 -0.002900267 -0.004017933 0.000003285 4 6 -0.000368720 0.000338506 0.000015289 5 8 0.004780215 0.001305671 -0.000003210 6 6 -0.003346691 0.004024911 -0.000020671 7 1 0.000248334 -0.001794481 0.000002340 8 6 -0.002594340 0.004546263 0.000020737 9 1 0.001593198 -0.000862322 -0.000002340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780215 RMS 0.002233746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004912381 RMS 0.001785760 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.08D-04 DEPred=-9.37D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.0288D+00 3.2041D-01 Trust test= 8.62D-01 RLast= 1.07D-01 DXMaxT set to 6.12D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00491 0.00613 0.00663 Eigenvalues --- 0.01030 0.10196 0.16000 0.22726 0.23560 Eigenvalues --- 0.25000 0.25170 0.28904 0.32900 0.37230 Eigenvalues --- 0.37973 0.39957 0.46117 0.66762 0.92213 Eigenvalues --- 1.02803 RFO step: Lambda=-1.60129086D-04 EMin= 4.47730836D-03 Quartic linear search produced a step of -0.10979. Iteration 1 RMS(Cart)= 0.00317614 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 0.00405 0.00033 0.00677 0.00710 2.66463 R2 2.65753 0.00405 0.00033 0.00677 0.00710 2.66463 R3 2.29550 0.00491 0.00068 0.00309 0.00377 2.29927 R4 2.82129 0.00383 0.00174 0.00609 0.00782 2.82911 R5 2.29550 0.00491 0.00068 0.00309 0.00377 2.29927 R6 2.82129 0.00383 0.00174 0.00609 0.00782 2.82911 R7 2.06578 -0.00176 -0.00064 -0.00362 -0.00426 2.06153 R8 2.55093 0.00006 -0.00199 -0.00044 -0.00244 2.54849 R9 2.06578 -0.00176 -0.00064 -0.00362 -0.00426 2.06153 A1 1.87947 -0.00094 -0.00046 -0.00275 -0.00320 1.87626 A2 2.03930 0.00076 0.00262 -0.00198 0.00064 2.03994 A3 1.88830 -0.00002 0.00010 0.00075 0.00085 1.88915 A4 2.35559 -0.00074 -0.00272 0.00123 -0.00149 2.35409 A5 2.03930 0.00076 0.00262 -0.00198 0.00064 2.03994 A6 1.88830 -0.00002 0.00010 0.00075 0.00085 1.88915 A7 2.35558 -0.00074 -0.00272 0.00123 -0.00149 2.35409 A8 2.13037 -0.00067 0.00485 -0.01017 -0.00532 2.12505 A9 1.88436 0.00049 0.00013 0.00062 0.00075 1.88511 A10 2.26846 0.00018 -0.00499 0.00955 0.00457 2.27303 A11 1.88436 0.00049 0.00013 0.00062 0.00075 1.88511 A12 2.13037 -0.00067 0.00485 -0.01017 -0.00532 2.12505 A13 2.26846 0.00018 -0.00499 0.00955 0.00457 2.27303 D1 3.14159 0.00000 0.00000 0.00029 0.00029 -3.14131 D2 0.00006 0.00000 -0.00001 -0.00040 -0.00041 -0.00035 D3 3.14159 0.00000 0.00000 0.00029 0.00029 -3.14131 D4 0.00005 0.00000 -0.00001 -0.00040 -0.00040 -0.00035 D5 -0.00016 0.00001 0.00002 0.00113 0.00116 0.00100 D6 3.14158 0.00000 0.00000 0.00023 0.00024 -3.14136 D7 3.14151 0.00000 0.00002 0.00026 0.00028 -3.14140 D8 0.00006 0.00000 0.00000 -0.00064 -0.00064 -0.00057 D9 3.14158 0.00000 0.00000 0.00023 0.00024 -3.14136 D10 -0.00016 0.00001 0.00002 0.00113 0.00115 0.00099 D11 0.00006 0.00000 0.00000 -0.00063 -0.00063 -0.00057 D12 3.14151 0.00000 0.00002 0.00027 0.00028 -3.14139 D13 0.00019 -0.00001 -0.00003 -0.00134 -0.00137 -0.00118 D14 -3.14157 0.00000 0.00000 -0.00035 -0.00035 3.14126 D15 -3.14157 0.00000 0.00000 -0.00035 -0.00035 3.14126 D16 -0.00014 0.00000 0.00002 0.00064 0.00066 0.00053 Item Value Threshold Converged? Maximum Force 0.004912 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.008545 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-9.255103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555269 -0.374700 0.000001 2 6 0 -0.854296 -0.337252 -0.000263 3 8 0 -1.433036 -1.407521 -0.000200 4 6 0 1.014892 0.958350 0.000260 5 8 0 2.220194 1.124666 0.000203 6 6 0 -0.176584 1.864826 -0.000346 7 1 0 -0.071881 2.950703 -0.000486 8 6 0 -1.284964 1.096567 0.000343 9 1 0 -2.338518 1.379614 0.000484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410063 0.000000 3 O 2.240552 1.216723 0.000000 4 C 1.410063 2.274302 3.404364 0.000000 5 O 2.240552 3.404364 4.445004 1.216723 0.000000 6 C 2.356074 2.304005 3.505271 1.497101 2.508462 7 H 3.384025 3.379767 4.565836 2.269481 2.930533 8 C 2.356074 1.497101 2.508462 2.304006 3.505271 9 H 3.384025 2.269481 2.930533 3.379767 4.565836 6 7 8 9 6 C 0.000000 7 H 1.090914 0.000000 8 C 1.348603 2.215715 0.000000 9 H 2.215715 2.757892 1.090914 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956347 -0.000001 2 6 0 -1.137151 0.122583 0.000263 3 8 0 -2.222502 0.672517 0.000200 4 6 0 1.137151 0.122583 -0.000260 5 8 0 2.222502 0.672517 -0.000203 6 6 0 0.674301 -1.301174 0.000346 7 1 0 1.378946 -2.133981 0.000486 8 6 0 -0.674301 -1.301174 -0.000343 9 1 0 -1.378946 -2.133981 -0.000485 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3900638 2.4798514 1.7865345 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0079163645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121819116151 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000568547 0.000820267 -0.000000313 2 6 0.000832704 -0.000680770 0.000130857 3 8 -0.000112375 0.000645128 -0.000032504 4 6 0.000345220 -0.001018654 -0.000129882 5 8 -0.000564668 0.000331634 0.000032155 6 6 0.000224845 0.000459560 0.000127815 7 1 0.000152976 -0.000269931 -0.000007372 8 6 -0.000509222 -0.000049259 -0.000128123 9 1 0.000199067 -0.000237974 0.000007368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018654 RMS 0.000428277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566165 RMS 0.000255506 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.84D-05 DEPred=-9.26D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.0288D+00 6.1261D-02 Trust test= 9.55D-01 RLast= 2.04D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00491 0.00614 0.00664 Eigenvalues --- 0.01029 0.10059 0.16000 0.22723 0.23223 Eigenvalues --- 0.25000 0.25260 0.28906 0.32614 0.37230 Eigenvalues --- 0.37268 0.39954 0.48805 0.67884 0.92213 Eigenvalues --- 1.09405 RFO step: Lambda=-8.39288010D-06 EMin= 4.47838497D-03 Quartic linear search produced a step of -0.03980. Iteration 1 RMS(Cart)= 0.00290884 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 -0.00057 -0.00028 -0.00064 -0.00092 2.66371 R2 2.66463 -0.00057 -0.00028 -0.00064 -0.00092 2.66371 R3 2.29927 -0.00051 -0.00015 -0.00012 -0.00027 2.29900 R4 2.82911 -0.00013 -0.00031 0.00053 0.00022 2.82933 R5 2.29927 -0.00051 -0.00015 -0.00012 -0.00027 2.29900 R6 2.82911 -0.00013 -0.00031 0.00053 0.00022 2.82933 R7 2.06153 -0.00025 0.00017 -0.00098 -0.00081 2.06071 R8 2.54849 0.00018 0.00010 0.00024 0.00033 2.54882 R9 2.06153 -0.00025 0.00017 -0.00098 -0.00081 2.06071 A1 1.87626 0.00016 0.00013 0.00012 0.00025 1.87651 A2 2.03994 0.00044 -0.00003 0.00186 0.00183 2.04177 A3 1.88915 0.00006 -0.00003 0.00020 0.00016 1.88930 A4 2.35409 -0.00050 0.00006 -0.00206 -0.00200 2.35209 A5 2.03994 0.00044 -0.00003 0.00186 0.00183 2.04177 A6 1.88915 0.00006 -0.00003 0.00020 0.00016 1.88930 A7 2.35409 -0.00050 0.00006 -0.00206 -0.00200 2.35209 A8 2.12505 -0.00011 0.00021 -0.00114 -0.00093 2.12411 A9 1.88511 -0.00014 -0.00003 -0.00026 -0.00030 1.88481 A10 2.27303 0.00025 -0.00018 0.00141 0.00122 2.27425 A11 1.88511 -0.00014 -0.00003 -0.00026 -0.00030 1.88481 A12 2.12505 -0.00011 0.00021 -0.00114 -0.00093 2.12411 A13 2.27303 0.00025 -0.00018 0.00141 0.00122 2.27425 D1 -3.14131 -0.00002 -0.00001 -0.00310 -0.00312 3.13876 D2 -0.00035 0.00002 0.00002 0.00319 0.00321 0.00286 D3 -3.14131 -0.00002 -0.00001 -0.00308 -0.00311 3.13877 D4 -0.00035 0.00002 0.00002 0.00316 0.00318 0.00283 D5 0.00100 -0.00005 -0.00005 -0.00903 -0.00907 -0.00807 D6 -3.14136 -0.00002 -0.00001 -0.00261 -0.00263 3.13920 D7 -3.14140 0.00000 -0.00001 -0.00111 -0.00112 3.14066 D8 -0.00057 0.00003 0.00003 0.00531 0.00532 0.00475 D9 -3.14136 -0.00002 -0.00001 -0.00258 -0.00260 3.13922 D10 0.00099 -0.00005 -0.00005 -0.00900 -0.00905 -0.00806 D11 -0.00057 0.00003 0.00003 0.00527 0.00528 0.00472 D12 -3.14139 0.00000 -0.00001 -0.00115 -0.00117 3.14063 D13 -0.00118 0.00006 0.00005 0.01070 0.01075 0.00957 D14 3.14126 0.00002 0.00001 0.00355 0.00356 -3.13836 D15 3.14126 0.00002 0.00001 0.00355 0.00355 -3.13837 D16 0.00053 -0.00002 -0.00003 -0.00360 -0.00363 -0.00311 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.008240 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-4.343094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555203 -0.374605 -0.000001 2 6 0 -0.853877 -0.337343 0.002564 3 8 0 -1.434373 -1.406498 0.001924 4 6 0 1.014830 0.957926 -0.002548 5 8 0 2.219706 1.126277 -0.001936 6 6 0 -0.176471 1.864810 0.002525 7 1 0 -0.070483 2.950129 0.003866 8 6 0 -1.284988 1.096456 -0.002522 9 1 0 -2.338472 1.378103 -0.003876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409575 0.000000 3 O 2.241254 1.216580 0.000000 4 C 1.409575 2.273723 3.404279 0.000000 5 O 2.241254 3.404279 4.446038 1.216580 0.000000 6 C 2.355914 2.303987 3.504821 1.497218 2.507412 7 H 3.383098 3.379524 4.565129 2.268660 2.927701 8 C 2.355914 1.497218 2.507412 2.303987 3.504821 9 H 3.383098 2.268660 2.927701 3.379524 4.565129 6 7 8 9 6 C 0.000000 7 H 1.090483 0.000000 8 C 1.348778 2.216116 0.000000 9 H 2.216116 2.759547 1.090483 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956619 -0.000001 2 6 0 -1.136860 0.123283 -0.001771 3 8 0 -2.223019 0.671301 -0.000375 4 6 0 1.136860 0.123283 0.001755 5 8 0 2.223019 0.671301 0.000385 6 6 0 0.674383 -1.300710 -0.002994 7 1 0 1.379765 -2.132326 -0.004825 8 6 0 -0.674383 -1.300710 0.002994 9 1 0 -1.379765 -2.132326 0.004841 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3967306 2.4790590 1.7866479 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0163689731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121814551331 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000181005 0.000261166 0.000001602 2 6 0.000371894 -0.000246945 -0.001121822 3 8 -0.000030581 0.000231698 0.000288641 4 6 0.000100726 -0.000434899 0.001116841 5 8 -0.000206241 0.000109941 -0.000286839 6 6 -0.000080618 0.000040836 -0.001011216 7 1 0.000083427 0.000019606 0.000036576 8 6 -0.000009963 0.000089837 0.001012710 9 1 -0.000047639 -0.000071240 -0.000036492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121822 RMS 0.000445638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477412 RMS 0.000185059 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 4.56D-06 DEPred=-4.34D-06 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.13D-02 DXMaxT set to 3.06D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00456 0.00601 0.00615 0.01029 Eigenvalues --- 0.04006 0.06326 0.14696 0.16000 0.22723 Eigenvalues --- 0.24999 0.25380 0.28906 0.31722 0.36926 Eigenvalues --- 0.37230 0.39954 0.48801 0.68493 0.92213 Eigenvalues --- 1.09791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.28140680D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.32779 0.67221 Iteration 1 RMS(Cart)= 0.00358490 RMS(Int)= 0.00002068 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66371 -0.00024 0.00062 -0.00096 -0.00033 2.66338 R2 2.66371 -0.00024 0.00062 -0.00096 -0.00033 2.66338 R3 2.29900 -0.00019 0.00018 -0.00007 0.00011 2.29911 R4 2.82933 0.00002 -0.00015 0.00174 0.00159 2.83092 R5 2.29900 -0.00019 0.00018 -0.00007 0.00011 2.29911 R6 2.82933 0.00002 -0.00015 0.00174 0.00159 2.83092 R7 2.06071 0.00003 0.00055 -0.00241 -0.00187 2.05885 R8 2.54882 -0.00005 -0.00022 0.00028 0.00005 2.54888 R9 2.06071 0.00003 0.00055 -0.00241 -0.00187 2.05885 A1 1.87651 0.00000 -0.00017 0.00000 -0.00016 1.87635 A2 2.04177 0.00012 -0.00123 0.00384 0.00260 2.04437 A3 1.88930 0.00007 -0.00010 0.00054 0.00043 1.88974 A4 2.35209 -0.00019 0.00135 -0.00436 -0.00302 2.34907 A5 2.04177 0.00012 -0.00123 0.00384 0.00260 2.04437 A6 1.88930 0.00007 -0.00010 0.00054 0.00043 1.88974 A7 2.35209 -0.00019 0.00135 -0.00436 -0.00302 2.34907 A8 2.12411 -0.00005 0.00063 -0.00423 -0.00360 2.12051 A9 1.88481 -0.00006 0.00020 -0.00053 -0.00033 1.88448 A10 2.27425 0.00012 -0.00082 0.00477 0.00395 2.27819 A11 1.88481 -0.00006 0.00020 -0.00053 -0.00033 1.88448 A12 2.12411 -0.00005 0.00063 -0.00423 -0.00360 2.12051 A13 2.27425 0.00012 -0.00082 0.00477 0.00394 2.27819 D1 3.13876 0.00020 0.00210 0.00163 0.00377 -3.14066 D2 0.00286 -0.00014 -0.00216 -0.00112 -0.00328 -0.00042 D3 3.13877 0.00020 0.00209 0.00164 0.00377 -3.14065 D4 0.00283 -0.00014 -0.00213 -0.00114 -0.00327 -0.00045 D5 -0.00807 0.00040 0.00610 0.00320 0.00930 0.00122 D6 3.13920 0.00014 0.00177 0.00146 0.00326 -3.14073 D7 3.14066 -0.00003 0.00075 -0.00029 0.00046 3.14113 D8 0.00475 -0.00029 -0.00358 -0.00203 -0.00557 -0.00083 D9 3.13922 0.00014 0.00175 0.00148 0.00326 -3.14071 D10 -0.00806 0.00040 0.00608 0.00321 0.00930 0.00124 D11 0.00472 -0.00029 -0.00355 -0.00205 -0.00557 -0.00085 D12 3.14063 -0.00002 0.00078 -0.00032 0.00047 3.14110 D13 0.00957 -0.00048 -0.00722 -0.00381 -0.01103 -0.00146 D14 -3.13836 -0.00018 -0.00239 -0.00192 -0.00429 3.14054 D15 -3.13837 -0.00018 -0.00239 -0.00192 -0.00429 3.14053 D16 -0.00311 0.00011 0.00244 -0.00002 0.00245 -0.00066 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.008810 0.001800 NO RMS Displacement 0.003583 0.001200 NO Predicted change in Energy=-1.216195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555360 -0.374831 -0.000001 2 6 0 -0.853542 -0.337460 -0.000608 3 8 0 -1.436932 -1.405103 -0.000193 4 6 0 1.014822 0.957571 0.000622 5 8 0 2.219297 1.129163 0.000183 6 6 0 -0.176843 1.865379 -0.000252 7 1 0 -0.066674 2.949290 -0.000795 8 6 0 -1.285391 1.097004 0.000254 9 1 0 -2.339022 1.374242 0.000786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409398 0.000000 3 O 2.242919 1.216637 0.000000 4 C 1.409398 2.273300 3.404897 0.000000 5 O 2.242919 3.404897 4.448653 1.216637 0.000000 6 C 2.356833 2.304435 3.504836 1.498059 2.506691 7 H 3.381820 3.379628 4.564903 2.266402 2.922076 8 C 2.356833 1.498059 2.506691 2.304435 3.504836 9 H 3.381820 2.266402 2.922076 3.379628 4.564903 6 7 8 9 6 C 0.000000 7 H 1.089495 0.000000 8 C 1.348807 2.217258 0.000000 9 H 2.217258 2.764840 1.089495 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.957663 0.000000 2 6 0 -1.136650 0.124339 0.000608 3 8 0 -2.224327 0.669466 0.000193 4 6 0 1.136650 0.124339 -0.000622 5 8 0 2.224326 0.669466 -0.000183 6 6 0 0.674403 -1.300620 0.000252 7 1 0 1.382420 -2.128697 0.000795 8 6 0 -0.674403 -1.300620 -0.000254 9 1 0 -1.382420 -2.128697 -0.000786 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4029660 2.4767543 1.7859318 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0046854218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121819664655 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000109975 0.000158640 0.000001449 2 6 -0.000062790 0.000249096 0.000231607 3 8 0.000431728 0.000257736 -0.000068300 4 6 -0.000211236 0.000146213 -0.000236159 5 8 -0.000392810 -0.000313803 0.000069921 6 6 0.000081360 -0.001126285 0.000131669 7 1 -0.000161156 0.000702432 0.000017069 8 6 0.001026069 -0.000471452 -0.000130160 9 1 -0.000601189 0.000397421 -0.000017097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126285 RMS 0.000404495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682527 RMS 0.000267504 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.11D-06 DEPred=-1.22D-05 R= 4.20D-01 Trust test= 4.20D-01 RLast= 2.39D-02 DXMaxT set to 3.06D-01 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00457 0.00603 0.00616 0.01028 Eigenvalues --- 0.05253 0.08527 0.16000 0.16547 0.22724 Eigenvalues --- 0.25000 0.25646 0.28905 0.31778 0.37230 Eigenvalues --- 0.39954 0.40972 0.47247 0.60832 0.92213 Eigenvalues --- 1.02591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.63430180D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46226 0.16949 0.36825 Iteration 1 RMS(Cart)= 0.00162445 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66338 -0.00042 0.00052 -0.00091 -0.00039 2.66298 R2 2.66338 -0.00042 0.00052 -0.00091 -0.00039 2.66298 R3 2.29911 -0.00043 0.00004 -0.00035 -0.00031 2.29880 R4 2.83092 -0.00033 -0.00094 -0.00032 -0.00125 2.82967 R5 2.29911 -0.00043 0.00004 -0.00035 -0.00031 2.29880 R6 2.83092 -0.00033 -0.00094 -0.00032 -0.00125 2.82967 R7 2.05885 0.00068 0.00130 0.00048 0.00179 2.06063 R8 2.54888 -0.00045 -0.00015 -0.00016 -0.00031 2.54856 R9 2.05885 0.00068 0.00130 0.00048 0.00179 2.06063 A1 1.87635 -0.00009 0.00000 0.00003 0.00003 1.87637 A2 2.04437 -0.00033 -0.00207 0.00040 -0.00167 2.04270 A3 1.88974 0.00008 -0.00029 0.00018 -0.00010 1.88963 A4 2.34907 0.00025 0.00236 -0.00058 0.00178 2.35085 A5 2.04437 -0.00033 -0.00207 0.00040 -0.00167 2.04270 A6 1.88974 0.00008 -0.00029 0.00018 -0.00010 1.88963 A7 2.34907 0.00025 0.00236 -0.00058 0.00178 2.35085 A8 2.12051 0.00025 0.00228 0.00051 0.00279 2.12330 A9 1.88448 -0.00003 0.00029 -0.00020 0.00009 1.88457 A10 2.27819 -0.00022 -0.00257 -0.00031 -0.00288 2.27531 A11 1.88448 -0.00003 0.00029 -0.00020 0.00009 1.88457 A12 2.12051 0.00025 0.00228 0.00051 0.00279 2.12330 A13 2.27819 -0.00022 -0.00257 -0.00031 -0.00288 2.27531 D1 -3.14066 -0.00005 -0.00088 -0.00038 -0.00126 3.14126 D2 -0.00042 0.00002 0.00058 -0.00030 0.00028 -0.00015 D3 -3.14065 -0.00005 -0.00088 -0.00042 -0.00131 3.14123 D4 -0.00045 0.00003 0.00059 -0.00023 0.00037 -0.00008 D5 0.00122 -0.00007 -0.00166 0.00078 -0.00088 0.00034 D6 -3.14073 -0.00003 -0.00079 -0.00044 -0.00123 3.14123 D7 3.14113 0.00002 0.00016 0.00088 0.00104 -3.14102 D8 -0.00083 0.00005 0.00104 -0.00033 0.00070 -0.00013 D9 -3.14071 -0.00003 -0.00079 -0.00050 -0.00130 3.14118 D10 0.00124 -0.00007 -0.00167 0.00073 -0.00094 0.00030 D11 -0.00085 0.00006 0.00105 -0.00025 0.00080 -0.00006 D12 3.14110 0.00002 0.00018 0.00098 0.00116 -3.14093 D13 -0.00146 0.00008 0.00197 -0.00089 0.00108 -0.00038 D14 3.14054 0.00004 0.00099 0.00047 0.00146 -3.14119 D15 3.14053 0.00004 0.00100 0.00049 0.00148 -3.14117 D16 -0.00066 0.00000 0.00002 0.00185 0.00186 0.00120 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-4.744316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555246 -0.374666 0.000003 2 6 0 -0.853449 -0.337320 0.000130 3 8 0 -1.434961 -1.405802 -0.000077 4 6 0 1.014658 0.957533 -0.000164 5 8 0 2.219260 1.127072 0.000105 6 6 0 -0.176563 1.864830 -0.000255 7 1 0 -0.069423 2.949995 -0.000004 8 6 0 -1.284976 1.096549 0.000242 9 1 0 -2.338718 1.377064 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409189 0.000000 3 O 2.241464 1.216474 0.000000 4 C 1.409189 2.272986 3.403819 0.000000 5 O 2.241464 3.403819 4.446209 1.216474 0.000000 6 C 2.356032 2.303832 3.504368 1.497396 2.506842 7 H 3.382836 3.379517 4.564828 2.268289 2.925939 8 C 2.356032 1.497396 2.506842 2.303832 3.504368 9 H 3.382836 2.268289 2.925939 3.379517 4.564828 6 7 8 9 6 C 0.000000 7 H 1.090441 0.000000 8 C 1.348642 2.216490 0.000000 9 H 2.216490 2.761125 1.090441 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956906 -0.000004 2 6 0 -1.136493 0.123720 -0.000130 3 8 0 -2.223105 0.670607 0.000076 4 6 0 1.136493 0.123720 0.000164 5 8 0 2.223105 0.670607 -0.000106 6 6 0 0.674321 -1.300566 0.000255 7 1 0 1.380563 -2.131400 0.000003 8 6 0 -0.674321 -1.300566 -0.000243 9 1 0 -1.380563 -2.131400 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996076 2.4791287 1.7869042 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0244343692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121824177653 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026601 -0.000038384 -0.000003565 2 6 -0.000019294 0.000003511 -0.000007391 3 8 -0.000045611 -0.000069038 0.000009564 4 6 0.000003481 0.000019304 0.000018476 5 8 0.000080657 0.000018481 -0.000013553 6 6 0.000029990 0.000034595 0.000062399 7 1 0.000016234 0.000046391 -0.000023417 8 6 -0.000042922 -0.000015938 -0.000065782 9 1 -0.000049135 0.000001079 0.000023268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080657 RMS 0.000036343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108016 RMS 0.000035068 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.51D-06 DEPred=-4.74D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-03 DXNew= 5.1441D-01 2.5988D-02 Trust test= 9.51D-01 RLast= 8.66D-03 DXMaxT set to 3.06D-01 ITU= 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00448 0.00469 0.00615 0.00633 0.01029 Eigenvalues --- 0.05382 0.08692 0.16000 0.16481 0.22724 Eigenvalues --- 0.25000 0.26100 0.28905 0.31947 0.37230 Eigenvalues --- 0.39527 0.39954 0.47711 0.67578 0.92213 Eigenvalues --- 1.08790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.82172854D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81187 0.08483 0.04000 0.06331 Iteration 1 RMS(Cart)= 0.00038343 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66298 0.00007 0.00017 -0.00012 0.00005 2.66303 R2 2.66298 0.00007 0.00017 -0.00012 0.00005 2.66303 R3 2.29880 0.00008 0.00006 -0.00002 0.00004 2.29885 R4 2.82967 0.00005 0.00006 -0.00001 0.00005 2.82972 R5 2.29880 0.00008 0.00006 -0.00002 0.00004 2.29885 R6 2.82967 0.00005 0.00006 -0.00001 0.00005 2.82972 R7 2.06063 0.00005 -0.00009 0.00026 0.00017 2.06081 R8 2.54856 0.00011 0.00003 0.00008 0.00012 2.54868 R9 2.06063 0.00005 -0.00009 0.00026 0.00017 2.06081 A1 1.87637 0.00002 0.00000 0.00004 0.00003 1.87641 A2 2.04270 0.00002 -0.00007 0.00008 0.00000 2.04271 A3 1.88963 -0.00001 -0.00003 0.00002 -0.00001 1.88962 A4 2.35085 0.00000 0.00010 -0.00010 0.00001 2.35086 A5 2.04270 0.00002 -0.00007 0.00008 0.00000 2.04271 A6 1.88963 -0.00001 -0.00003 0.00002 -0.00001 1.88962 A7 2.35085 0.00000 0.00010 -0.00010 0.00001 2.35086 A8 2.12330 -0.00001 -0.00009 0.00008 -0.00001 2.12329 A9 1.88457 0.00000 0.00004 -0.00004 0.00000 1.88457 A10 2.27531 0.00001 0.00006 -0.00004 0.00002 2.27533 A11 1.88457 0.00000 0.00004 -0.00004 0.00000 1.88457 A12 2.12330 -0.00001 -0.00009 0.00008 -0.00001 2.12329 A13 2.27531 0.00001 0.00006 -0.00004 0.00002 2.27533 D1 3.14126 0.00001 0.00005 0.00097 0.00101 -3.14091 D2 -0.00015 0.00000 0.00008 0.00035 0.00044 0.00029 D3 3.14123 0.00001 0.00005 0.00114 0.00119 -3.14077 D4 -0.00008 0.00000 0.00007 0.00003 0.00010 0.00002 D5 0.00034 -0.00001 -0.00022 -0.00065 -0.00087 -0.00053 D6 3.14123 0.00001 0.00006 0.00102 0.00108 -3.14087 D7 -3.14102 -0.00001 -0.00017 -0.00142 -0.00159 3.14058 D8 -0.00013 0.00000 0.00011 0.00026 0.00036 0.00024 D9 3.14118 0.00001 0.00007 0.00130 0.00137 -3.14063 D10 0.00030 -0.00001 -0.00021 -0.00045 -0.00066 -0.00036 D11 -0.00006 0.00000 0.00009 -0.00008 0.00001 -0.00005 D12 -3.14093 -0.00002 -0.00019 -0.00183 -0.00203 3.14023 D13 -0.00038 0.00001 0.00026 0.00065 0.00091 0.00053 D14 -3.14119 -0.00001 -0.00006 -0.00122 -0.00127 3.14072 D15 -3.14117 -0.00001 -0.00006 -0.00131 -0.00137 3.14064 D16 0.00120 -0.00002 -0.00037 -0.00318 -0.00355 -0.00235 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.382117D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4092 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.2165 -DE/DX = 0.0001 ! ! R4 R(2,8) 1.4974 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2165 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.4974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3486 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.5083 -DE/DX = 0.0 ! ! A2 A(1,2,3) 117.0382 -DE/DX = 0.0 ! ! A3 A(1,2,8) 108.2679 -DE/DX = 0.0 ! ! A4 A(3,2,8) 134.6938 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.0382 -DE/DX = 0.0 ! ! A6 A(1,4,6) 108.2679 -DE/DX = 0.0 ! ! A7 A(5,4,6) 134.6938 -DE/DX = 0.0 ! ! A8 A(4,6,7) 121.6562 -DE/DX = 0.0 ! ! A9 A(4,6,8) 107.9779 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.3659 -DE/DX = 0.0 ! ! A11 A(2,8,6) 107.9779 -DE/DX = 0.0 ! ! A12 A(2,8,9) 121.6562 -DE/DX = 0.0 ! ! A13 A(6,8,9) 130.3659 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -180.0191 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0083 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -180.021 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -0.0047 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.0196 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) -180.0207 -DE/DX = 0.0 ! ! D7 D(3,2,8,6) 180.0331 -DE/DX = 0.0 ! ! D8 D(3,2,8,9) -0.0072 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -180.0237 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0174 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) -0.0033 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 180.0378 -DE/DX = 0.0 ! ! D13 D(4,6,8,2) -0.0219 -DE/DX = 0.0 ! ! D14 D(4,6,8,9) 180.0231 -DE/DX = 0.0 ! ! D15 D(7,6,8,2) 180.024 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 0.069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555246 -0.374666 0.000003 2 6 0 -0.853449 -0.337320 0.000130 3 8 0 -1.434961 -1.405802 -0.000077 4 6 0 1.014658 0.957533 -0.000164 5 8 0 2.219260 1.127072 0.000105 6 6 0 -0.176563 1.864830 -0.000255 7 1 0 -0.069423 2.949995 -0.000004 8 6 0 -1.284976 1.096549 0.000242 9 1 0 -2.338718 1.377064 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409189 0.000000 3 O 2.241464 1.216474 0.000000 4 C 1.409189 2.272986 3.403819 0.000000 5 O 2.241464 3.403819 4.446209 1.216474 0.000000 6 C 2.356032 2.303832 3.504368 1.497396 2.506842 7 H 3.382836 3.379517 4.564828 2.268289 2.925939 8 C 2.356032 1.497396 2.506842 2.303832 3.504368 9 H 3.382836 2.268289 2.925939 3.379517 4.564828 6 7 8 9 6 C 0.000000 7 H 1.090441 0.000000 8 C 1.348642 2.216490 0.000000 9 H 2.216490 2.761125 1.090441 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956906 -0.000004 2 6 0 -1.136493 0.123720 -0.000130 3 8 0 -2.223105 0.670607 0.000076 4 6 0 1.136493 0.123720 0.000164 5 8 0 2.223105 0.670607 -0.000106 6 6 0 0.674321 -1.300566 0.000255 7 1 0 1.380563 -2.131400 0.000003 8 6 0 -0.674321 -1.300566 -0.000243 9 1 0 -1.380563 -2.131400 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996076 2.4791287 1.7869042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56151 -1.46447 -1.39470 -1.28153 -0.99106 Alpha occ. eigenvalues -- -0.85101 -0.84156 -0.69443 -0.65608 -0.65402 Alpha occ. eigenvalues -- -0.61331 -0.57423 -0.56930 -0.56434 -0.47708 Alpha occ. eigenvalues -- -0.45213 -0.44339 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03505 0.04417 0.06285 Alpha virt. eigenvalues -- 0.08133 0.11910 0.12558 0.13333 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252221 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687664 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.223910 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687664 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.223910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809195 0.000000 0.000000 8 C 0.000000 4.153119 0.000000 9 H 0.000000 0.000000 0.809195 Mulliken charges: 1 1 O -0.252221 2 C 0.312336 3 O -0.223910 4 C 0.312336 5 O -0.223910 6 C -0.153119 7 H 0.190805 8 C -0.153119 9 H 0.190805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252221 2 C 0.312336 3 O -0.223910 4 C 0.312336 5 O -0.223910 6 C 0.037685 8 C 0.037685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5771 Z= 0.0001 Tot= 4.5771 N-N= 1.770244343692D+02 E-N=-3.014820360438D+02 KE=-2.375848725744D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C4H2O3|OI513|14-Dec-2015| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|O,0.5552455489,-0.3746662484,0.0000033113|C,-0.8534485 943,-0.337319962,0.0001300896|O,-1.4349606631,-1.4058016622,-0.0000768 191|C,1.0146579111,0.9575327575,-0.0001640966|O,2.2192598797,1.1270718 341,0.0001052647|C,-0.176563044,1.864830293,-0.0002553699|H,-0.0694227 899,2.9499947966,-0.0000035275|C,-1.2849755889,1.0965491447,0.00024237 77|H,-2.3387177911,1.3770637088,0.0000150697||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.1218242|RMSD=2.896e-009|RMSF=3.634e-005|Dipole=-1.025 8516,1.4800139,-0.0000389|PG=C01 [X(C4H2O3)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:32:21 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.5552455489,-0.3746662484,0.0000033113 C,0,-0.8534485943,-0.337319962,0.0001300896 O,0,-1.4349606631,-1.4058016622,-0.0000768191 C,0,1.0146579111,0.9575327575,-0.0001640966 O,0,2.2192598797,1.1270718341,0.0001052647 C,0,-0.176563044,1.864830293,-0.0002553699 H,0,-0.0694227899,2.9499947966,-0.0000035275 C,0,-1.2849755889,1.0965491447,0.0002423777 H,0,-2.3387177911,1.3770637088,0.0000150697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4092 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2165 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4974 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2165 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4974 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3486 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.5083 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 117.0382 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 108.2679 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 134.6938 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.0382 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 108.2679 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 134.6938 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 121.6562 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 107.9779 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 130.3659 calculate D2E/DX2 analytically ! ! A11 A(2,8,6) 107.9779 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 121.6562 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 130.3659 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.9809 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.0083 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 179.979 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -0.0047 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) 0.0196 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 179.9793 calculate D2E/DX2 analytically ! ! D7 D(3,2,8,6) -179.9669 calculate D2E/DX2 analytically ! ! D8 D(3,2,8,9) -0.0072 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 179.9763 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0174 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,7) -0.0033 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,8) -179.9622 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,2) -0.0219 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,9) -179.9769 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,2) -179.976 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,9) 0.069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.555246 -0.374666 0.000003 2 6 0 -0.853449 -0.337320 0.000130 3 8 0 -1.434961 -1.405802 -0.000077 4 6 0 1.014658 0.957533 -0.000164 5 8 0 2.219260 1.127072 0.000105 6 6 0 -0.176563 1.864830 -0.000255 7 1 0 -0.069423 2.949995 -0.000004 8 6 0 -1.284976 1.096549 0.000242 9 1 0 -2.338718 1.377064 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409189 0.000000 3 O 2.241464 1.216474 0.000000 4 C 1.409189 2.272986 3.403819 0.000000 5 O 2.241464 3.403819 4.446209 1.216474 0.000000 6 C 2.356032 2.303832 3.504368 1.497396 2.506842 7 H 3.382836 3.379517 4.564828 2.268289 2.925939 8 C 2.356032 1.497396 2.506842 2.303832 3.504368 9 H 3.382836 2.268289 2.925939 3.379517 4.564828 6 7 8 9 6 C 0.000000 7 H 1.090441 0.000000 8 C 1.348642 2.216490 0.000000 9 H 2.216490 2.761125 1.090441 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956906 -0.000004 2 6 0 -1.136493 0.123720 -0.000130 3 8 0 -2.223105 0.670607 0.000076 4 6 0 1.136493 0.123720 0.000164 5 8 0 2.223105 0.670607 -0.000106 6 6 0 0.674321 -1.300566 0.000255 7 1 0 1.380563 -2.131400 0.000003 8 6 0 -0.674321 -1.300566 -0.000243 9 1 0 -1.380563 -2.131400 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996076 2.4791287 1.7869042 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0244343692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\MAnydride_Opt_SemEm_Am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121824177653 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.00D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.65D-03 Max=6.13D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.64D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.32D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 27 RMS=2.66D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.39D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56151 -1.46447 -1.39470 -1.28153 -0.99106 Alpha occ. eigenvalues -- -0.85101 -0.84156 -0.69443 -0.65608 -0.65402 Alpha occ. eigenvalues -- -0.61331 -0.57423 -0.56930 -0.56434 -0.47708 Alpha occ. eigenvalues -- -0.45213 -0.44339 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03505 0.04417 0.06285 Alpha virt. eigenvalues -- 0.08133 0.11910 0.12558 0.13333 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252221 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687664 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.223910 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687664 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.223910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809195 0.000000 0.000000 8 C 0.000000 4.153119 0.000000 9 H 0.000000 0.000000 0.809195 Mulliken charges: 1 1 O -0.252221 2 C 0.312336 3 O -0.223910 4 C 0.312336 5 O -0.223910 6 C -0.153119 7 H 0.190805 8 C -0.153119 9 H 0.190805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252221 2 C 0.312336 3 O -0.223910 4 C 0.312336 5 O -0.223910 6 C 0.037685 8 C 0.037685 APT charges: 1 1 O -0.869100 2 C 1.146973 3 O -0.689121 4 C 1.146973 5 O -0.689123 6 C -0.227440 7 H 0.204142 8 C -0.227440 9 H 0.204142 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869100 2 C 1.146973 3 O -0.689121 4 C 1.146973 5 O -0.689123 6 C -0.023298 8 C -0.023298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5771 Z= 0.0001 Tot= 4.5771 N-N= 1.770244343692D+02 E-N=-3.014820360444D+02 KE=-2.375848725735D+01 Exact polarizability: 78.549 0.000 37.649 0.005 0.000 8.027 Approx polarizability: 71.436 0.000 28.178 0.005 0.000 6.096 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3354 -6.2105 -6.1723 -0.0008 0.0108 0.0374 Low frequencies --- 155.3984 265.4674 382.6431 Diagonal vibrational polarizability: 11.9012074 7.3223655 5.1748842 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 155.3984 265.4674 382.6431 Red. masses -- 15.8566 3.6755 13.5032 Frc consts -- 0.2256 0.1526 1.1649 IR Inten -- 1.0502 0.0000 23.8416 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 3 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 0.47 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 -0.19 0.00 5 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 -0.21 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 8 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 4 5 6 A A A Frequencies -- 522.0795 597.7012 696.9801 Red. masses -- 6.3619 3.2301 11.6549 Frc consts -- 1.0217 0.6799 3.3358 IR Inten -- 12.1191 3.2906 0.0828 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 0.00 0.00 -0.16 0.00 0.40 0.00 2 6 0.15 0.23 0.00 0.00 0.00 0.28 0.38 0.02 0.00 3 8 -0.09 -0.25 0.00 0.00 0.00 -0.07 0.37 -0.14 0.00 4 6 0.15 -0.23 0.00 0.00 0.00 0.28 -0.38 0.02 0.00 5 8 -0.09 0.25 0.00 0.00 0.00 -0.07 -0.37 -0.14 0.00 6 6 -0.14 -0.16 0.00 0.00 0.00 -0.02 -0.03 -0.12 0.00 7 1 -0.39 -0.37 0.00 0.00 0.00 -0.64 0.28 0.15 -0.01 8 6 -0.14 0.16 0.00 0.00 0.00 -0.02 0.03 -0.12 0.00 9 1 -0.39 0.37 0.00 0.00 0.00 -0.64 -0.28 0.15 0.01 7 8 9 A A A Frequencies -- 703.7040 761.3739 912.6652 Red. masses -- 3.6135 8.2797 1.5791 Frc consts -- 1.0543 2.8279 0.7750 IR Inten -- 0.0000 9.4682 116.2771 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.32 0.09 -0.24 0.00 0.00 0.00 0.11 3 8 0.00 0.00 -0.08 0.21 -0.12 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.32 0.09 0.24 0.00 0.00 0.00 0.11 5 8 0.00 0.00 0.08 0.21 0.12 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.10 -0.37 0.21 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 0.62 -0.39 0.20 0.00 0.00 0.00 0.69 8 6 0.00 0.00 -0.10 -0.37 -0.21 0.00 0.00 0.00 -0.12 9 1 0.00 0.00 -0.62 -0.39 -0.20 0.00 0.00 0.00 0.69 10 11 12 A A A Frequencies -- 976.7530 1051.7212 1086.2763 Red. masses -- 1.6999 2.3570 4.5585 Frc consts -- 0.9555 1.5361 3.1692 IR Inten -- 0.0000 22.3461 0.7155 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.18 0.00 2 6 0.00 0.00 0.06 0.03 -0.07 0.00 -0.06 0.07 0.00 3 8 0.00 0.00 -0.01 0.08 -0.01 0.00 -0.14 0.07 0.00 4 6 0.00 0.00 -0.06 0.03 0.07 0.00 0.06 0.07 0.00 5 8 0.00 0.00 0.01 0.08 0.01 0.00 0.14 0.07 0.00 6 6 0.00 0.00 0.17 0.04 -0.13 0.00 0.01 -0.31 0.00 7 1 0.00 0.00 -0.68 -0.42 -0.52 0.00 0.57 0.16 0.00 8 6 0.00 0.00 -0.17 0.04 0.13 0.00 -0.01 -0.31 0.00 9 1 0.00 0.00 0.68 -0.42 0.52 0.00 -0.57 0.16 0.00 13 14 15 A A A Frequencies -- 1098.0135 1199.2286 1300.8136 Red. masses -- 1.2479 5.0893 2.4893 Frc consts -- 0.8864 4.3124 2.4817 IR Inten -- 19.1802 274.6844 0.3186 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 3 8 0.02 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 0.00 4 6 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 5 8 -0.02 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 0.00 6 6 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 0.00 7 1 0.51 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 8 6 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 9 1 -0.51 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 16 17 18 A A A Frequencies -- 1383.9617 1771.9818 2113.4095 Red. masses -- 8.2104 8.1971 13.1811 Frc consts -- 9.2653 15.1645 34.6872 IR Inten -- 135.5353 3.7324 711.6094 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 3 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 4 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 5 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 6 6 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 7 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 8 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 9 1 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 19 20 21 A A A Frequencies -- 2195.6637 3240.8611 3253.1424 Red. masses -- 12.8633 1.0817 1.0972 Frc consts -- 36.5371 6.6939 6.8411 IR Inten -- 50.3306 112.7316 107.7523 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.06 0.00 0.04 -0.04 0.00 -0.04 0.05 0.00 7 1 0.07 -0.04 0.00 -0.46 0.54 0.00 0.46 -0.54 0.00 8 6 -0.02 -0.06 0.00 0.04 0.04 0.00 0.04 0.05 0.00 9 1 -0.07 -0.04 0.00 -0.46 -0.54 0.00 -0.46 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.00810 727.973991009.98207 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30713 0.11898 0.08576 Rotational constants (GHZ): 6.39961 2.47913 1.78690 Zero-point vibrational energy 153539.7 (Joules/Mol) 36.69688 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.58 381.95 550.54 751.16 859.96 (Kelvin) 1002.80 1012.47 1095.45 1313.12 1405.33 1513.19 1562.91 1579.79 1725.42 1871.58 1991.21 2549.48 3040.72 3159.07 4662.87 4680.54 Zero-point correction= 0.058480 (Hartree/Particle) Thermal correction to Energy= 0.063635 Thermal correction to Enthalpy= 0.064579 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063344 Sum of electronic and thermal Energies= -0.058189 Sum of electronic and thermal Enthalpies= -0.057245 Sum of electronic and thermal Free Energies= -0.092496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.931 18.003 74.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.154 12.042 7.704 Vibration 1 0.620 1.897 2.605 Vibration 2 0.671 1.736 1.626 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.323652D-13 -13.489921 -31.061692 Total V=0 0.256475D+14 13.409044 30.875465 Vib (Bot) 0.520703D-26 -26.283410 -60.519789 Vib (Bot) 1 0.130277D+01 0.114867 0.264490 Vib (Bot) 2 0.729675D+00 -0.136870 -0.315156 Vib (Bot) 3 0.471643D+00 -0.326387 -0.751534 Vib (Bot) 4 0.308585D+00 -0.510625 -1.175758 Vib (Bot) 5 0.250414D+00 -0.601342 -1.384640 Vib (V=0) 0.412625D+01 0.615555 1.417368 Vib (V=0) 1 0.189542D+01 0.277706 0.639441 Vib (V=0) 2 0.138455D+01 0.141308 0.325374 Vib (V=0) 3 0.118735D+01 0.074578 0.171722 Vib (V=0) 4 0.108756D+01 0.036453 0.083935 Vib (V=0) 5 0.105920D+01 0.024979 0.057516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163002D+06 5.212192 12.001516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026601 -0.000038383 -0.000003566 2 6 -0.000019294 0.000003511 -0.000007391 3 8 -0.000045611 -0.000069038 0.000009565 4 6 0.000003481 0.000019304 0.000018476 5 8 0.000080657 0.000018481 -0.000013553 6 6 0.000029990 0.000034595 0.000062399 7 1 0.000016234 0.000046391 -0.000023417 8 6 -0.000042922 -0.000015938 -0.000065782 9 1 -0.000049135 0.000001079 0.000023268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080657 RMS 0.000036343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108016 RMS 0.000035068 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01018 0.02074 0.02679 0.04407 Eigenvalues --- 0.05435 0.09037 0.09531 0.12233 0.16719 Eigenvalues --- 0.23841 0.29603 0.33003 0.36232 0.38122 Eigenvalues --- 0.39443 0.42073 0.51553 0.77599 1.19092 Eigenvalues --- 1.20383 Angle between quadratic step and forces= 71.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015487 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66298 0.00007 0.00000 0.00009 0.00009 2.66307 R2 2.66298 0.00007 0.00000 0.00009 0.00009 2.66307 R3 2.29880 0.00008 0.00000 0.00006 0.00006 2.29886 R4 2.82967 0.00005 0.00000 0.00008 0.00008 2.82975 R5 2.29880 0.00008 0.00000 0.00006 0.00006 2.29886 R6 2.82967 0.00005 0.00000 0.00008 0.00008 2.82975 R7 2.06063 0.00005 0.00000 0.00012 0.00012 2.06075 R8 2.54856 0.00011 0.00000 0.00010 0.00010 2.54867 R9 2.06063 0.00005 0.00000 0.00012 0.00012 2.06075 A1 1.87637 0.00002 0.00000 0.00003 0.00003 1.87640 A2 2.04270 0.00002 0.00000 0.00004 0.00004 2.04274 A3 1.88963 -0.00001 0.00000 -0.00002 -0.00002 1.88961 A4 2.35085 0.00000 0.00000 -0.00001 -0.00001 2.35084 A5 2.04270 0.00002 0.00000 0.00004 0.00004 2.04274 A6 1.88963 -0.00001 0.00000 -0.00002 -0.00002 1.88961 A7 2.35085 0.00000 0.00000 -0.00001 -0.00001 2.35084 A8 2.12330 -0.00001 0.00000 -0.00012 -0.00012 2.12318 A9 1.88457 0.00000 0.00000 0.00001 0.00001 1.88458 A10 2.27531 0.00001 0.00000 0.00011 0.00011 2.27542 A11 1.88457 0.00000 0.00000 0.00001 0.00001 1.88458 A12 2.12330 -0.00001 0.00000 -0.00012 -0.00012 2.12318 A13 2.27531 0.00001 0.00000 0.00011 0.00011 2.27542 D1 3.14126 0.00001 0.00000 0.00033 0.00033 3.14159 D2 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D3 3.14123 0.00001 0.00000 0.00037 0.00037 3.14159 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D5 0.00034 -0.00001 0.00000 -0.00034 -0.00034 0.00000 D6 3.14123 0.00001 0.00000 0.00036 0.00036 3.14159 D7 -3.14102 -0.00001 0.00000 -0.00058 -0.00058 -3.14159 D8 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D9 3.14118 0.00001 0.00000 0.00041 0.00041 3.14159 D10 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D11 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D12 -3.14093 -0.00002 0.00000 -0.00066 -0.00066 -3.14159 D13 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D14 -3.14119 -0.00001 0.00000 -0.00040 -0.00040 -3.14159 D15 -3.14117 -0.00001 0.00000 -0.00042 -0.00042 -3.14159 D16 0.00120 -0.00002 0.00000 -0.00120 -0.00120 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.511108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4092 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.2165 -DE/DX = 0.0001 ! ! R4 R(2,8) 1.4974 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2165 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.4974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3486 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.5083 -DE/DX = 0.0 ! ! A2 A(1,2,3) 117.0382 -DE/DX = 0.0 ! ! A3 A(1,2,8) 108.2679 -DE/DX = 0.0 ! ! A4 A(3,2,8) 134.6938 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.0382 -DE/DX = 0.0 ! ! A6 A(1,4,6) 108.2679 -DE/DX = 0.0 ! ! A7 A(5,4,6) 134.6938 -DE/DX = 0.0 ! ! A8 A(4,6,7) 121.6562 -DE/DX = 0.0 ! ! A9 A(4,6,8) 107.9779 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.3659 -DE/DX = 0.0 ! ! A11 A(2,8,6) 107.9779 -DE/DX = 0.0 ! ! A12 A(2,8,9) 121.6562 -DE/DX = 0.0 ! ! A13 A(6,8,9) 130.3659 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.9809 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0083 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 179.979 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -0.0047 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.0196 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 179.9793 -DE/DX = 0.0 ! ! D7 D(3,2,8,6) -179.9669 -DE/DX = 0.0 ! ! D8 D(3,2,8,9) -0.0072 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) 179.9763 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0174 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) -0.0033 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) -179.9622 -DE/DX = 0.0 ! ! D13 D(4,6,8,2) -0.0219 -DE/DX = 0.0 ! ! D14 D(4,6,8,9) -179.9769 -DE/DX = 0.0 ! ! D15 D(7,6,8,2) -179.976 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 0.069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C4H2O3|OI513|14-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|O,0.5552455489,-0.3746662484,0.0000033113|C,-0.85 34485943,-0.337319962,0.0001300896|O,-1.4349606631,-1.4058016622,-0.00 00768191|C,1.0146579111,0.9575327575,-0.0001640966|O,2.2192598797,1.12 70718341,0.0001052647|C,-0.176563044,1.864830293,-0.0002553699|H,-0.06 94227899,2.9499947966,-0.0000035275|C,-1.2849755889,1.0965491447,0.000 2423777|H,-2.3387177911,1.3770637088,0.0000150697||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.1218242|RMSD=2.528e-010|RMSF=3.634e-005|ZeroPoin t=0.0584802|Thermal=0.0636348|Dipole=-1.0258516,1.4800139,-0.0000389|D ipoleDeriv=-1.2872082,-0.3845558,-0.000159,-0.3845558,-0.9989525,-0.00 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0.00103830,-0.00000098,-0.02016199,0.00650270,0.00000327,-0.00011342,0 .00039176,-0.00000023,0.07364234,-0.05563143,0.00001048,-0.08110849,0. 06760094,0.00000135,0.00000091,-0.00096561,-0.00000159,-0.00000012,0.0 0723358,0.00000025,0.00000016,-0.00061179,0.00000289,0.,0.01045181,0.0 0000201,-0.00000077,-0.00149219,0.00001404,0.00000593,0.00551839,-0.00 000008,0.00000058,-0.00107079,-0.00006847,0.00001009,-0.04281824,0.000 04960,-0.00001679,0.02375483||-0.00002660,0.00003838,0.00000357,0.0000 1929,-0.00000351,0.00000739,0.00004561,0.00006904,-0.00000956,-0.00000 348,-0.00001930,-0.00001848,-0.00008066,-0.00001848,0.00001355,-0.0000 2999,-0.00003459,-0.00006240,-0.00001623,-0.00004639,0.00002342,0.0000 4292,0.00001594,0.00006578,0.00004914,-0.00000108,-0.00002327|||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:32:28 2015.