Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=3900000,71=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 C 1.13693 0.00032 0.0939 H 1.94963 0.0006 -0.63754 H 1.5338 0.00053 1.12406 O 0.31423 -1.15081 -0.09832 O 0.31339 1.15105 -0.09833 C -0.98119 -0.66538 0.03154 H -1.7742 -1.39504 0.07225 C -0.98157 0.66475 0.03159 H -1.77513 1.39384 0.07216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(1,3) 1.104 estimate D2E/DX2 ! ! R3 R(1,4) 1.4279 estimate D2E/DX2 ! ! R4 R(1,5) 1.4281 estimate D2E/DX2 ! ! R5 R(4,6) 1.3895 estimate D2E/DX2 ! ! R6 R(5,8) 1.3893 estimate D2E/DX2 ! ! R7 R(6,7) 1.0784 estimate D2E/DX2 ! ! R8 R(6,8) 1.3301 estimate D2E/DX2 ! ! R9 R(8,9) 1.0784 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.9182 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7801 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.7785 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.445 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4371 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.4114 estimate D2E/DX2 ! ! A7 A(1,4,6) 104.0599 estimate D2E/DX2 ! ! A8 A(1,5,8) 104.0559 estimate D2E/DX2 ! ! A9 A(4,6,7) 116.9191 estimate D2E/DX2 ! ! A10 A(4,6,8) 110.4649 estimate D2E/DX2 ! ! A11 A(7,6,8) 132.5636 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.4723 estimate D2E/DX2 ! ! A13 A(5,8,9) 116.9201 estimate D2E/DX2 ! ! A14 A(6,8,9) 132.5545 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -137.5189 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 100.5206 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -18.2013 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 137.5228 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -100.5228 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 18.2042 estimate D2E/DX2 ! ! D7 D(1,4,6,7) -170.9193 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 11.3798 estimate D2E/DX2 ! ! D9 D(1,5,8,6) -11.3866 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 170.9302 estimate D2E/DX2 ! ! D11 D(4,6,8,5) 0.0054 estimate D2E/DX2 ! ! D12 D(4,6,8,9) 177.2008 estimate D2E/DX2 ! ! D13 D(7,6,8,5) -177.2109 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -0.0155 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136928 0.000316 0.093902 2 1 0 1.949625 0.000601 -0.637536 3 1 0 1.533802 0.000527 1.124061 4 8 0 0.314228 -1.150812 -0.098317 5 8 0 0.313385 1.151054 -0.098326 6 6 0 -0.981192 -0.665380 0.031539 7 1 0 -1.774202 -1.395038 0.072252 8 6 0 -0.981570 0.664752 0.031594 9 1 0 -1.775130 1.393839 0.072159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093379 0.000000 3 H 1.103964 1.810009 0.000000 4 O 1.427893 2.071481 2.075367 0.000000 5 O 1.428066 2.071611 2.075418 2.301866 0.000000 6 C 2.221142 3.079104 2.821743 1.389467 2.234329 7 H 3.228337 4.039616 3.741229 2.109569 3.296923 8 C 2.221124 3.079080 2.821662 2.234333 1.389344 9 H 3.228384 4.039626 3.741236 3.296927 2.109480 6 7 8 9 6 C 0.000000 7 H 1.078389 0.000000 8 C 1.330132 2.207409 0.000000 9 H 2.207345 2.788877 1.078402 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.136928 -0.000314 0.093902 2 1 0 -1.949625 -0.000598 -0.637536 3 1 0 -1.533802 -0.000525 1.124061 4 8 0 -0.314226 1.150812 -0.098317 5 8 0 -0.313387 -1.151054 -0.098326 6 6 0 0.981193 0.665378 0.031539 7 1 0 1.774204 1.395035 0.072252 8 6 0 0.981569 -0.664754 0.031594 9 1 0 1.775128 -1.393842 0.072159 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522075 8.5604885 4.5432658 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.8721624060 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.818478819790E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9947 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21100 -1.08950 -0.98972 -0.89560 -0.81626 Alpha occ. eigenvalues -- -0.66725 -0.64567 -0.58607 -0.58270 -0.50973 Alpha occ. eigenvalues -- -0.50558 -0.46730 -0.46379 -0.32604 Alpha virt. eigenvalues -- 0.02350 0.05403 0.07355 0.10143 0.15070 Alpha virt. eigenvalues -- 0.16738 0.17551 0.17912 0.19505 0.19604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.813793 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861006 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.881094 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.374074 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.374052 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.038126 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809900 0.000000 0.000000 8 C 0.000000 4.038054 0.000000 9 H 0.000000 0.000000 0.809901 Mulliken charges: 1 1 C 0.186207 2 H 0.138994 3 H 0.118906 4 O -0.374074 5 O -0.374052 6 C -0.038126 7 H 0.190100 8 C -0.038054 9 H 0.190099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.444107 4 O -0.374074 5 O -0.374052 6 C 0.151974 8 C 0.152045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5157 Y= 0.0000 Z= 0.6522 Tot= 0.8314 N-N= 1.178721624060D+02 E-N=-2.010735782525D+02 KE=-1.532203556647D+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 6 0.039325452 0.000072477 0.004208801 2 1 -0.000734556 0.000003181 -0.006272667 3 1 -0.001898129 -0.000000344 0.002567352 4 8 -0.002518580 -0.021931337 0.001665792 5 8 -0.002426593 0.021880757 0.001678050 6 6 -0.022837755 -0.023827950 -0.001432534 7 1 0.007008187 -0.001739433 -0.000483775 8 6 -0.022922839 0.023795077 -0.001453747 9 1 0.007004813 0.001747572 -0.000477273 ------------------------------------------------------------------- Cartesian Forces: Max 0.039325452 RMS 0.013446395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030629594 RMS 0.009077883 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02807 0.07630 Eigenvalues --- 0.10020 0.11713 0.12022 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33248 0.34425 0.36188 Eigenvalues --- 0.36190 0.38375 0.39721 0.44727 0.46927 Eigenvalues --- 0.56685 RFO step: Lambda=-8.89091286D-03 EMin= 1.53697349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04467482 RMS(Int)= 0.00151537 Iteration 2 RMS(Cart)= 0.00133479 RMS(Int)= 0.00062440 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00062440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00365 0.00000 0.01034 0.01034 2.07652 R2 2.08619 0.00171 0.00000 0.00502 0.00502 2.09121 R3 2.69833 0.02421 0.00000 0.05757 0.05749 2.75582 R4 2.69865 0.02414 0.00000 0.05742 0.05734 2.75599 R5 2.62571 0.01636 0.00000 0.03381 0.03385 2.65956 R6 2.62548 0.01642 0.00000 0.03392 0.03396 2.65944 R7 2.03786 -0.00399 0.00000 -0.01077 -0.01077 2.02709 R8 2.51359 0.03063 0.00000 0.05060 0.05070 2.56428 R9 2.03788 -0.00399 0.00000 -0.01076 -0.01076 2.02712 A1 1.93589 0.00380 0.00000 0.03833 0.03829 1.97417 A2 1.91602 0.00121 0.00000 0.00115 0.00113 1.91716 A3 1.91600 0.00120 0.00000 0.00110 0.00109 1.91708 A4 1.91018 -0.00042 0.00000 -0.01048 -0.01015 1.90003 A5 1.91004 -0.00042 0.00000 -0.01048 -0.01015 1.89988 A6 1.87468 -0.00567 0.00000 -0.02169 -0.02333 1.85135 A7 1.81619 0.00589 0.00000 0.03293 0.03158 1.84776 A8 1.81612 0.00589 0.00000 0.03296 0.03161 1.84772 A9 2.04062 -0.00492 0.00000 -0.03451 -0.03425 2.00637 A10 1.92798 -0.00247 0.00000 -0.00328 -0.00403 1.92394 A11 2.31367 0.00742 0.00000 0.03867 0.03896 2.35263 A12 1.92810 -0.00248 0.00000 -0.00332 -0.00408 1.92403 A13 2.04064 -0.00491 0.00000 -0.03449 -0.03423 2.00641 A14 2.31351 0.00742 0.00000 0.03870 0.03899 2.35250 D1 -2.40016 0.00445 0.00000 0.10861 0.10862 -2.29154 D2 1.75442 -0.00077 0.00000 0.06707 0.06685 1.82126 D3 -0.31767 0.00323 0.00000 0.09782 0.09703 -0.22064 D4 2.40023 -0.00445 0.00000 -0.10867 -0.10868 2.29154 D5 -1.75445 0.00076 0.00000 -0.06716 -0.06694 -1.82140 D6 0.31772 -0.00323 0.00000 -0.09791 -0.09712 0.22060 D7 -2.98310 -0.00060 0.00000 -0.03680 -0.03788 -3.02099 D8 0.19862 -0.00139 0.00000 -0.05708 -0.05785 0.14076 D9 -0.19873 0.00139 0.00000 0.05731 0.05809 -0.14065 D10 2.98329 0.00060 0.00000 0.03677 0.03787 3.02117 D11 0.00009 -0.00001 0.00000 -0.00016 -0.00016 -0.00007 D12 3.09274 0.00050 0.00000 0.02211 0.02296 3.11570 D13 -3.09291 -0.00050 0.00000 -0.02215 -0.02299 -3.11591 D14 -0.00027 0.00000 0.00000 0.00012 0.00013 -0.00014 Item Value Threshold Converged? Maximum Force 0.030630 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.114123 0.001800 NO RMS Displacement 0.044083 0.001200 NO Predicted change in Energy=-4.824819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169156 0.000333 0.104765 2 1 0 1.936625 0.000645 -0.681658 3 1 0 1.594193 0.000529 1.126505 4 8 0 0.305787 -1.165168 -0.046518 5 8 0 0.305002 1.165374 -0.046460 6 6 0 -1.013033 -0.678811 0.023361 7 1 0 -1.773733 -1.434831 0.044071 8 6 0 -1.013433 0.678149 0.023341 9 1 0 -1.774689 1.433638 0.043921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098849 0.000000 3 H 1.106620 1.840302 0.000000 4 O 1.458316 2.102892 2.096383 0.000000 5 O 1.458407 2.102918 2.096359 2.330542 0.000000 6 C 2.286879 3.107924 2.911367 1.407378 2.267842 7 H 3.274748 4.044011 3.817702 2.098887 3.330225 8 C 2.286867 3.107874 2.911332 2.267828 1.407314 9 H 3.274797 4.043982 3.817743 3.330219 2.098869 6 7 8 9 6 C 0.000000 7 H 1.072688 0.000000 8 C 1.356960 2.245701 0.000000 9 H 2.245659 2.868469 1.072706 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.177678 -0.000070 0.066705 2 1 0 -1.931880 -0.000196 -0.732450 3 1 0 -1.619753 -0.000176 1.081189 4 8 0 -0.311628 1.165232 -0.070095 5 8 0 -0.311385 -1.165310 -0.070054 6 6 0 1.005725 0.678568 0.021835 7 1 0 1.766148 1.434411 0.055281 8 6 0 1.005811 -0.678392 0.021804 9 1 0 1.766441 -1.434058 0.055110 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6149776 8.3429586 4.3812232 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.9205679739 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.003432 0.000119 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.862845055138E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9943 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 6 0.004021204 0.000031049 0.001420807 2 1 -0.005074066 -0.000004178 -0.002005810 3 1 -0.003122696 -0.000005003 -0.001885552 4 8 -0.003294284 0.000853069 0.003099184 5 8 -0.003260217 -0.000876947 0.003096071 6 6 0.000873320 0.012975444 -0.001423925 7 1 0.004505360 0.000232847 -0.000440186 8 6 0.000840974 -0.012976342 -0.001424225 9 1 0.004510405 -0.000229939 -0.000436364 ------------------------------------------------------------------- Cartesian Forces: Max 0.012976342 RMS 0.004246311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011932552 RMS 0.003007135 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-4.82D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6696D-01 Trust test= 9.20D-01 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01364 0.02260 0.02584 0.02826 0.07854 Eigenvalues --- 0.09363 0.11489 0.11844 0.14715 0.15995 Eigenvalues --- 0.22410 0.23889 0.33242 0.34497 0.35417 Eigenvalues --- 0.36189 0.38737 0.39830 0.44955 0.49831 Eigenvalues --- 0.72443 RFO step: Lambda=-1.79418150D-03 EMin= 1.36440319D-02 Quartic linear search produced a step of 0.02765. Iteration 1 RMS(Cart)= 0.03713943 RMS(Int)= 0.00121695 Iteration 2 RMS(Cart)= 0.00129471 RMS(Int)= 0.00040631 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07652 -0.00211 0.00029 -0.00497 -0.00469 2.07184 R2 2.09121 -0.00294 0.00014 -0.00834 -0.00820 2.08301 R3 2.75582 -0.00306 0.00159 0.00139 0.00283 2.75865 R4 2.75599 -0.00309 0.00159 0.00130 0.00274 2.75873 R5 2.65956 -0.00469 0.00094 -0.00684 -0.00583 2.65372 R6 2.65944 -0.00467 0.00094 -0.00677 -0.00577 2.65367 R7 2.02709 -0.00337 -0.00030 -0.01066 -0.01096 2.01612 R8 2.56428 -0.01193 0.00140 -0.01621 -0.01463 2.54966 R9 2.02712 -0.00337 -0.00030 -0.01067 -0.01097 2.01615 A1 1.97417 0.00357 0.00106 0.03810 0.03918 2.01335 A2 1.91716 -0.00109 0.00003 -0.01507 -0.01490 1.90226 A3 1.91708 -0.00109 0.00003 -0.01504 -0.01486 1.90222 A4 1.90003 -0.00063 -0.00028 -0.00651 -0.00646 1.89357 A5 1.89988 -0.00063 -0.00028 -0.00646 -0.00641 1.89347 A6 1.85135 -0.00037 -0.00065 0.00288 0.00096 1.85231 A7 1.84776 -0.00162 0.00087 0.00423 0.00390 1.85166 A8 1.84772 -0.00162 0.00087 0.00425 0.00392 1.85165 A9 2.00637 -0.00403 -0.00095 -0.02625 -0.02697 1.97940 A10 1.92394 0.00194 -0.00011 0.00560 0.00499 1.92893 A11 2.35263 0.00210 0.00108 0.02084 0.02215 2.37478 A12 1.92403 0.00193 -0.00011 0.00555 0.00494 1.92897 A13 2.00641 -0.00403 -0.00095 -0.02625 -0.02697 1.97944 A14 2.35250 0.00211 0.00108 0.02089 0.02220 2.37470 D1 -2.29154 0.00317 0.00300 0.10701 0.11008 -2.18145 D2 1.82126 -0.00015 0.00185 0.07364 0.07530 1.89656 D3 -0.22064 0.00109 0.00268 0.08289 0.08545 -0.13519 D4 2.29154 -0.00317 -0.00300 -0.10702 -0.11010 2.18144 D5 -1.82140 0.00015 -0.00185 -0.07360 -0.07526 -1.89666 D6 0.22060 -0.00109 -0.00269 -0.08288 -0.08544 0.13515 D7 -3.02099 -0.00048 -0.00105 -0.04395 -0.04533 -3.06632 D8 0.14076 -0.00055 -0.00160 -0.05234 -0.05414 0.08663 D9 -0.14065 0.00055 0.00161 0.05232 0.05412 -0.08652 D10 3.02117 0.00048 0.00105 0.04389 0.04527 3.06644 D11 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00006 D12 3.11570 0.00000 0.00063 0.00992 0.01080 3.12650 D13 -3.11591 0.00001 -0.00064 -0.00986 -0.01074 -3.12665 D14 -0.00014 0.00000 0.00000 0.00005 0.00006 -0.00009 Item Value Threshold Converged? Maximum Force 0.011933 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.111760 0.001800 NO RMS Displacement 0.037229 0.001200 NO Predicted change in Energy=-9.465919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170307 0.000352 0.117496 2 1 0 1.877484 0.000616 -0.720313 3 1 0 1.626999 0.000543 1.120717 4 8 0 0.300728 -1.166775 0.004804 5 8 0 0.299958 1.166964 0.004840 6 6 0 -1.014552 -0.674943 0.017855 7 1 0 -1.754556 -1.443467 0.014112 8 6 0 -1.014971 0.674278 0.017828 9 1 0 -1.755522 1.442292 0.013989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096369 0.000000 3 H 1.102279 1.857992 0.000000 4 O 1.459813 2.091592 2.089710 0.000000 5 O 1.459857 2.091603 2.089679 2.333740 0.000000 6 C 2.289009 3.060253 2.941153 1.404291 2.262903 7 H 3.263453 3.976993 3.839877 2.073846 3.321967 8 C 2.289006 3.060224 2.941138 2.262899 1.404261 9 H 3.263492 3.976979 3.839914 3.321970 2.073858 6 7 8 9 6 C 0.000000 7 H 1.066887 0.000000 8 C 1.349221 2.243176 0.000000 9 H 2.243153 2.885759 1.066900 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.181645 -0.000039 0.041375 2 1 0 -1.861040 -0.000107 -0.819117 3 1 0 -1.670907 -0.000108 1.029122 4 8 0 -0.308526 1.166850 -0.042799 5 8 0 -0.308397 -1.166890 -0.042767 6 6 0 1.005489 0.674658 0.013260 7 1 0 1.745430 1.442978 0.033732 8 6 0 1.005539 -0.674563 0.013230 9 1 0 1.745609 -1.442780 0.033605 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6628844 8.3528661 4.3875017 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0412759557 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003167 0.000021 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.875622626633E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9943 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 6 0.000673122 0.000015644 0.000589297 2 1 -0.001833371 -0.000002157 -0.001026511 3 1 -0.001115920 -0.000003665 -0.001236946 4 8 -0.000454219 0.001136953 0.001839097 5 8 -0.000440470 -0.001146136 0.001834473 6 6 0.001213189 0.004965639 -0.000786941 7 1 0.000378447 -0.000939894 -0.000214810 8 6 0.001195783 -0.004965693 -0.000785216 9 1 0.000383440 0.000939308 -0.000212442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965693 RMS 0.001648182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803388 RMS 0.001041346 Search for a local minimum. Step number 3 out of a maximum of 47 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= -1.28D-03 DEPred=-9.47D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6825D-01 Trust test= 1.35D+00 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.02251 0.02604 0.02837 0.07916 Eigenvalues --- 0.09094 0.11443 0.11797 0.14699 0.15998 Eigenvalues --- 0.22485 0.23986 0.33080 0.34522 0.36189 Eigenvalues --- 0.37285 0.39420 0.39898 0.45065 0.49820 Eigenvalues --- 0.69758 RFO step: Lambda=-1.77197936D-04 EMin= 8.54421693D-03 Quartic linear search produced a step of 0.76741. Iteration 1 RMS(Cart)= 0.04031971 RMS(Int)= 0.00148707 Iteration 2 RMS(Cart)= 0.00150252 RMS(Int)= 0.00078873 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00078873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07184 -0.00040 -0.00360 0.00210 -0.00150 2.07034 R2 2.08301 -0.00159 -0.00629 -0.00255 -0.00884 2.07416 R3 2.75865 -0.00183 0.00217 -0.00287 -0.00100 2.75765 R4 2.75873 -0.00184 0.00210 -0.00288 -0.00108 2.75765 R5 2.65372 -0.00142 -0.00448 0.00156 -0.00278 2.65094 R6 2.65367 -0.00141 -0.00443 0.00156 -0.00273 2.65094 R7 2.01612 0.00042 -0.00841 0.00823 -0.00018 2.01595 R8 2.54966 -0.00380 -0.01122 0.00254 -0.00831 2.54135 R9 2.01615 0.00041 -0.00842 0.00822 -0.00020 2.01595 A1 2.01335 0.00128 0.03007 -0.00136 0.02872 2.04207 A2 1.90226 -0.00045 -0.01143 -0.00041 -0.01151 1.89075 A3 1.90222 -0.00044 -0.01141 -0.00039 -0.01146 1.89076 A4 1.89357 -0.00024 -0.00496 0.00053 -0.00380 1.88977 A5 1.89347 -0.00023 -0.00492 0.00057 -0.00372 1.88975 A6 1.85231 -0.00001 0.00074 0.00130 -0.00043 1.85189 A7 1.85166 -0.00032 0.00299 0.00322 0.00380 1.85546 A8 1.85165 -0.00031 0.00301 0.00322 0.00382 1.85546 A9 1.97940 -0.00112 -0.02070 0.00292 -0.01731 1.96208 A10 1.92893 0.00037 0.00383 -0.00122 0.00161 1.93053 A11 2.37478 0.00075 0.01700 -0.00169 0.01577 2.39056 A12 1.92897 0.00037 0.00379 -0.00122 0.00157 1.93053 A13 1.97944 -0.00112 -0.02070 0.00289 -0.01734 1.96210 A14 2.37470 0.00075 0.01703 -0.00167 0.01584 2.39054 D1 -2.18145 0.00141 0.08448 0.03169 0.11637 -2.06508 D2 1.89656 0.00027 0.05778 0.03332 0.09073 1.98729 D3 -0.13519 0.00066 0.06557 0.03172 0.09712 -0.03808 D4 2.18144 -0.00141 -0.08450 -0.03167 -0.11636 2.06508 D5 -1.89666 -0.00027 -0.05776 -0.03325 -0.09064 -1.98730 D6 0.13515 -0.00066 -0.06557 -0.03168 -0.09707 0.03808 D7 -3.06632 -0.00039 -0.03479 -0.01997 -0.05515 -3.12147 D8 0.08663 -0.00041 -0.04154 -0.02040 -0.06218 0.02444 D9 -0.08652 0.00041 0.04153 0.02029 0.06207 -0.02446 D10 3.06644 0.00039 0.03474 0.01991 0.05506 3.12149 D11 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D12 3.12650 0.00001 0.00829 0.00062 0.00920 3.13570 D13 -3.12665 -0.00001 -0.00824 -0.00055 -0.00908 -3.13573 D14 -0.00009 0.00000 0.00004 0.00000 0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.117561 0.001800 NO RMS Displacement 0.040389 0.001200 NO Predicted change in Energy=-3.839380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171501 0.000378 0.130323 2 1 0 1.815273 0.000570 -0.756156 3 1 0 1.669974 0.000565 1.108203 4 8 0 0.297363 -1.166152 0.062495 5 8 0 0.296598 1.166337 0.062464 6 6 0 -1.014853 -0.672750 0.012108 7 1 0 -1.741862 -1.452794 -0.020076 8 6 0 -1.015293 0.672075 0.012097 9 1 0 -1.742827 1.451630 -0.020131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095576 0.000000 3 H 1.097599 1.870012 0.000000 4 O 1.459284 2.082181 2.082977 0.000000 5 O 1.459287 2.082193 2.082967 2.332489 0.000000 6 C 2.290682 3.008854 2.977091 1.402817 2.259354 7 H 3.259144 3.912453 3.876324 2.060928 3.319937 8 C 2.290682 3.008860 2.977085 2.259355 1.402816 9 H 3.259153 3.912466 3.876330 3.319937 2.060939 6 7 8 9 6 C 0.000000 7 H 1.066793 0.000000 8 C 1.344825 2.245886 0.000000 9 H 2.245879 2.904424 1.066794 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.184115 -0.000010 0.011686 2 1 0 -1.782344 -0.000007 -0.906142 3 1 0 -1.731287 -0.000026 0.963173 4 8 0 -0.307297 1.166241 -0.011950 5 8 0 -0.307274 -1.166248 -0.011952 6 6 0 1.005634 0.672421 0.003927 7 1 0 1.733589 1.452233 0.008464 8 6 0 1.005645 -0.672404 0.003932 9 1 0 1.733630 -1.452191 0.008447 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6884192 8.3697685 4.3942098 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1225602475 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.003590 0.000021 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.879876370921E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9942 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 6 -0.001441331 0.000000418 0.000005160 2 1 0.000683356 0.000000907 -0.000350156 3 1 0.000604067 -0.000000501 -0.000218341 4 8 0.000526494 0.000039674 0.000598996 5 8 0.000526807 -0.000039469 0.000598495 6 6 0.000499291 -0.000473395 -0.000263539 7 1 -0.000948612 -0.000345704 -0.000052515 8 6 0.000497063 0.000472594 -0.000266512 9 1 -0.000947135 0.000345475 -0.000051587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441331 RMS 0.000526342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900835 RMS 0.000358211 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -4.25D-04 DEPred=-3.84D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.2920D+00 8.4193D-01 Trust test= 1.11D+00 RLast= 2.81D-01 DXMaxT set to 8.42D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.02244 0.02616 0.02845 0.08014 Eigenvalues --- 0.09819 0.11401 0.11759 0.15214 0.16000 Eigenvalues --- 0.22528 0.24038 0.33107 0.34610 0.36189 Eigenvalues --- 0.37593 0.39422 0.39931 0.45123 0.49966 Eigenvalues --- 0.72630 RFO step: Lambda=-3.81207965D-05 EMin= 6.83657114D-03 Quartic linear search produced a step of 0.12328. Iteration 1 RMS(Cart)= 0.00933544 RMS(Int)= 0.00011168 Iteration 2 RMS(Cart)= 0.00007867 RMS(Int)= 0.00009093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07034 0.00068 -0.00018 0.00198 0.00180 2.07213 R2 2.07416 0.00008 -0.00109 0.00043 -0.00066 2.07351 R3 2.75765 -0.00002 -0.00012 -0.00035 -0.00051 2.75714 R4 2.75765 -0.00002 -0.00013 -0.00035 -0.00052 2.75713 R5 2.65094 0.00040 -0.00034 0.00069 0.00036 2.65130 R6 2.65094 0.00040 -0.00034 0.00069 0.00037 2.65130 R7 2.01595 0.00090 -0.00002 0.00223 0.00221 2.01816 R8 2.54135 0.00073 -0.00102 0.00104 0.00006 2.54141 R9 2.01595 0.00090 -0.00002 0.00223 0.00221 2.01816 A1 2.04207 -0.00049 0.00354 -0.00561 -0.00207 2.04000 A2 1.89075 0.00011 -0.00142 0.00146 0.00009 1.89084 A3 1.89076 0.00011 -0.00141 0.00145 0.00009 1.89084 A4 1.88977 0.00005 -0.00047 0.00098 0.00058 1.89034 A5 1.88975 0.00005 -0.00046 0.00099 0.00059 1.89034 A6 1.85189 0.00023 -0.00005 0.00135 0.00101 1.85290 A7 1.85546 0.00002 0.00047 -0.00041 -0.00022 1.85524 A8 1.85546 0.00002 0.00047 -0.00041 -0.00022 1.85524 A9 1.96208 0.00053 -0.00213 0.00328 0.00120 1.96328 A10 1.93053 -0.00013 0.00020 0.00003 0.00011 1.93064 A11 2.39056 -0.00040 0.00194 -0.00330 -0.00130 2.38926 A12 1.93053 -0.00013 0.00019 0.00003 0.00011 1.93064 A13 1.96210 0.00053 -0.00214 0.00327 0.00119 1.96329 A14 2.39054 -0.00040 0.00195 -0.00329 -0.00128 2.38925 D1 -2.06508 -0.00006 0.01435 0.00945 0.02383 -2.04126 D2 1.98729 0.00044 0.01118 0.01482 0.02597 2.01326 D3 -0.03808 0.00023 0.01197 0.01252 0.02449 -0.01359 D4 2.06508 0.00006 -0.01434 -0.00945 -0.02383 2.04125 D5 -1.98730 -0.00044 -0.01117 -0.01483 -0.02596 -2.01326 D6 0.03808 -0.00023 -0.01197 -0.01253 -0.02449 0.01359 D7 -3.12147 -0.00011 -0.00680 -0.00604 -0.01285 -3.13432 D8 0.02444 -0.00015 -0.00767 -0.00805 -0.01572 0.00872 D9 -0.02446 0.00015 0.00765 0.00808 0.01574 -0.00872 D10 3.12149 0.00011 0.00679 0.00604 0.01284 3.13434 D11 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D12 3.13570 0.00006 0.00113 0.00277 0.00392 3.13962 D13 -3.13573 -0.00006 -0.00112 -0.00277 -0.00390 -3.13963 D14 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.026520 0.001800 NO RMS Displacement 0.009334 0.001200 NO Predicted change in Energy=-2.410530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171235 0.000382 0.132933 2 1 0 1.804493 0.000574 -0.762251 3 1 0 1.683666 0.000563 1.103179 4 8 0 0.297041 -1.166378 0.076529 5 8 0 0.296275 1.166561 0.076497 6 6 0 -1.014595 -0.672767 0.010253 7 1 0 -1.743123 -1.452720 -0.027993 8 6 0 -1.015037 0.672087 0.010232 9 1 0 -1.744081 1.451557 -0.028050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096526 0.000000 3 H 1.097252 1.869339 0.000000 4 O 1.459015 2.082724 2.082904 0.000000 5 O 1.459012 2.082726 2.082902 2.332939 0.000000 6 C 2.290422 2.999568 2.988055 1.403008 2.259623 7 H 3.260504 3.903432 3.890305 2.062811 3.321250 8 C 2.290421 2.999568 2.988055 2.259623 1.403009 9 H 3.260505 3.903432 3.890309 3.321249 2.062814 6 7 8 9 6 C 0.000000 7 H 1.067963 0.000000 8 C 1.344855 2.246415 0.000000 9 H 2.246413 2.904277 1.067962 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.183843 0.000003 0.004167 2 1 0 -1.767124 0.000008 -0.924355 3 1 0 -1.748641 0.000006 0.944893 4 8 0 -0.307483 1.166471 -0.004271 5 8 0 -0.307493 -1.166468 -0.004269 6 6 0 1.005649 0.672424 0.001384 7 1 0 1.735439 1.452134 0.003096 8 6 0 1.005644 -0.672431 0.001383 9 1 0 1.735431 -1.452143 0.003083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6871603 8.3684503 4.3929635 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1132464882 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000845 0.000007 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880212448666E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9942 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 6 -0.000905509 -0.000001276 -0.000001457 2 1 0.000484822 0.000000363 -0.000108888 3 1 0.000473305 0.000000158 -0.000067681 4 8 0.000185769 0.000072371 0.000205276 5 8 0.000184833 -0.000071346 0.000204820 6 6 0.000216122 -0.000753974 -0.000085688 7 1 -0.000427714 0.000027397 -0.000030338 8 6 0.000215877 0.000753541 -0.000086093 9 1 -0.000427505 -0.000027233 -0.000029952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905509 RMS 0.000337305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593355 RMS 0.000205837 Search for a local minimum. Step number 5 out of a maximum of 47 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 2 3 4 5 DE= -3.36D-05 DEPred=-2.41D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 1.4159D+00 2.0271D-01 Trust test= 1.39D+00 RLast= 6.76D-02 DXMaxT set to 8.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00560 0.02244 0.02615 0.02844 0.07959 Eigenvalues --- 0.08684 0.11411 0.11769 0.14386 0.16000 Eigenvalues --- 0.22532 0.24112 0.33142 0.34165 0.36189 Eigenvalues --- 0.37077 0.39306 0.39936 0.45127 0.49980 Eigenvalues --- 0.71148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.10314001D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64201 -0.64201 Iteration 1 RMS(Cart)= 0.00560414 RMS(Int)= 0.00003905 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00002988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07213 0.00037 0.00115 0.00049 0.00165 2.07378 R2 2.07351 0.00016 -0.00042 0.00074 0.00032 2.07382 R3 2.75714 0.00006 -0.00033 -0.00014 -0.00047 2.75666 R4 2.75713 0.00006 -0.00033 -0.00013 -0.00047 2.75666 R5 2.65130 0.00016 0.00023 -0.00011 0.00013 2.65143 R6 2.65130 0.00016 0.00023 -0.00011 0.00013 2.65143 R7 2.01816 0.00027 0.00142 -0.00022 0.00120 2.01935 R8 2.54141 0.00059 0.00004 0.00074 0.00079 2.54219 R9 2.01816 0.00027 0.00142 -0.00022 0.00120 2.01935 A1 2.04000 -0.00039 -0.00133 -0.00383 -0.00516 2.03485 A2 1.89084 0.00009 0.00006 0.00091 0.00099 1.89183 A3 1.89084 0.00009 0.00005 0.00091 0.00099 1.89184 A4 1.89034 0.00008 0.00037 0.00105 0.00144 1.89178 A5 1.89034 0.00008 0.00038 0.00104 0.00144 1.89178 A6 1.85290 0.00008 0.00065 0.00023 0.00078 1.85368 A7 1.85524 0.00006 -0.00014 -0.00003 -0.00027 1.85497 A8 1.85524 0.00006 -0.00014 -0.00003 -0.00027 1.85497 A9 1.96328 0.00038 0.00077 0.00213 0.00292 1.96620 A10 1.93064 -0.00010 0.00007 -0.00010 -0.00007 1.93058 A11 2.38926 -0.00029 -0.00083 -0.00203 -0.00285 2.38640 A12 1.93064 -0.00010 0.00007 -0.00010 -0.00007 1.93057 A13 1.96329 0.00038 0.00076 0.00213 0.00291 1.96620 A14 2.38925 -0.00029 -0.00082 -0.00204 -0.00284 2.38641 D1 -2.04126 -0.00011 0.01530 -0.00348 0.01184 -2.02942 D2 2.01326 0.00026 0.01667 -0.00002 0.01665 2.02990 D3 -0.01359 0.00008 0.01572 -0.00185 0.01387 0.00029 D4 2.04125 0.00011 -0.01530 0.00348 -0.01183 2.02942 D5 -2.01326 -0.00026 -0.01667 0.00002 -0.01664 -2.02990 D6 0.01359 -0.00008 -0.01573 0.00186 -0.01387 -0.00028 D7 -3.13432 -0.00004 -0.00825 0.00083 -0.00741 3.14145 D8 0.00872 -0.00005 -0.01009 0.00118 -0.00891 -0.00018 D9 -0.00872 0.00005 0.01010 -0.00120 0.00890 0.00018 D10 3.13434 0.00004 0.00824 -0.00084 0.00740 -3.14145 D11 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D12 3.13962 0.00002 0.00251 -0.00047 0.00204 -3.14153 D13 -3.13963 -0.00002 -0.00251 0.00048 -0.00202 3.14153 D14 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.018272 0.001800 NO RMS Displacement 0.005603 0.001200 NO Predicted change in Energy=-8.828813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170805 0.000382 0.134456 2 1 0 1.799899 0.000572 -0.764723 3 1 0 1.693335 0.000568 1.099491 4 8 0 0.296827 -1.166521 0.084532 5 8 0 0.296059 1.166704 0.084493 6 6 0 -1.014421 -0.672977 0.009250 7 1 0 -1.745406 -1.451309 -0.032675 8 6 0 -1.014864 0.672294 0.009228 9 1 0 -1.746359 1.450146 -0.032725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097398 0.000000 3 H 1.097421 1.867258 0.000000 4 O 1.458764 2.083883 2.083861 0.000000 5 O 1.458762 2.083883 2.083861 2.333226 0.000000 6 C 2.290043 2.995513 2.995702 1.403076 2.259966 7 H 3.261843 3.900390 3.900601 2.065322 3.321943 8 C 2.290043 2.995514 2.995703 2.259966 1.403077 9 H 3.261841 3.900389 3.900600 3.321942 2.065321 6 7 8 9 6 C 0.000000 7 H 1.068597 0.000000 8 C 1.345271 2.246139 0.000000 9 H 2.246140 2.901455 1.068596 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.183432 0.000002 -0.000092 2 1 0 -1.760036 0.000005 -0.933800 3 1 0 -1.760335 0.000006 0.933458 4 8 0 -0.307641 1.166614 0.000086 5 8 0 -0.307648 -1.166612 0.000086 6 6 0 1.005601 0.672633 -0.000031 7 1 0 1.738046 1.450722 -0.000052 8 6 0 1.005598 -0.672638 -0.000031 9 1 0 1.738037 -1.450733 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843635 8.3678465 4.3917151 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1026658907 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000487 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880309285848E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9942 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 6 -0.000187237 -0.000000940 0.000007668 2 1 0.000102866 0.000000127 0.000020452 3 1 0.000102406 0.000000142 -0.000017641 4 8 -0.000055622 0.000062860 -0.000010309 5 8 -0.000056128 -0.000062220 -0.000010270 6 6 0.000029558 -0.000381330 0.000004609 7 1 0.000017118 0.000129506 0.000000524 8 6 0.000030161 0.000381271 0.000004379 9 1 0.000016879 -0.000129416 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381330 RMS 0.000121396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182421 RMS 0.000055453 Search for a local minimum. Step number 6 out of a maximum of 47 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 3 4 5 6 DE= -9.68D-06 DEPred=-8.83D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 1.4159D+00 1.1882D-01 Trust test= 1.10D+00 RLast= 3.96D-02 DXMaxT set to 8.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00561 0.02244 0.02614 0.02843 0.07058 Eigenvalues --- 0.08026 0.11424 0.11781 0.13940 0.16000 Eigenvalues --- 0.22532 0.24080 0.33073 0.34104 0.36189 Eigenvalues --- 0.38093 0.39318 0.39938 0.45127 0.50429 Eigenvalues --- 0.69677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.57034725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41476 -0.67320 0.25844 Iteration 1 RMS(Cart)= 0.00051109 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00004 0.00022 -0.00001 0.00021 2.07399 R2 2.07382 0.00003 0.00030 -0.00012 0.00018 2.07400 R3 2.75666 0.00001 -0.00006 -0.00006 -0.00012 2.75654 R4 2.75666 0.00001 -0.00006 -0.00006 -0.00012 2.75654 R5 2.65143 -0.00007 -0.00004 -0.00019 -0.00023 2.65120 R6 2.65143 -0.00007 -0.00004 -0.00019 -0.00023 2.65120 R7 2.01935 -0.00011 -0.00007 -0.00025 -0.00033 2.01903 R8 2.54219 0.00018 0.00031 0.00011 0.00042 2.54261 R9 2.01935 -0.00011 -0.00007 -0.00025 -0.00032 2.01903 A1 2.03485 -0.00010 -0.00160 -0.00005 -0.00165 2.03320 A2 1.89183 0.00002 0.00039 0.00002 0.00040 1.89223 A3 1.89184 0.00002 0.00039 0.00002 0.00040 1.89223 A4 1.89178 0.00003 0.00045 -0.00002 0.00042 1.89220 A5 1.89178 0.00003 0.00044 -0.00002 0.00042 1.89220 A6 1.85368 0.00001 0.00006 0.00005 0.00015 1.85384 A7 1.85497 0.00002 -0.00005 -0.00002 -0.00004 1.85493 A8 1.85497 0.00002 -0.00005 -0.00003 -0.00004 1.85493 A9 1.96620 0.00009 0.00090 0.00003 0.00093 1.96713 A10 1.93058 -0.00002 -0.00006 0.00000 -0.00004 1.93054 A11 2.38640 -0.00007 -0.00085 -0.00003 -0.00089 2.38552 A12 1.93057 -0.00002 -0.00006 0.00000 -0.00004 1.93054 A13 1.96620 0.00009 0.00090 0.00003 0.00093 1.96713 A14 2.38641 -0.00007 -0.00085 -0.00003 -0.00089 2.38552 D1 -2.02942 -0.00004 -0.00125 0.00029 -0.00096 -2.03038 D2 2.02990 0.00004 0.00019 0.00035 0.00055 2.03045 D3 0.00029 0.00000 -0.00057 0.00035 -0.00023 0.00006 D4 2.02942 0.00004 0.00125 -0.00030 0.00096 2.03038 D5 -2.02990 -0.00004 -0.00019 -0.00035 -0.00055 -2.03045 D6 -0.00028 0.00000 0.00058 -0.00035 0.00023 -0.00006 D7 3.14145 0.00000 0.00025 -0.00013 0.00012 3.14157 D8 -0.00018 0.00000 0.00037 -0.00022 0.00015 -0.00004 D9 0.00018 0.00000 -0.00038 0.00023 -0.00014 0.00004 D10 -3.14145 0.00000 -0.00025 0.00013 -0.00012 -3.14157 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 -3.14153 0.00000 -0.00017 0.00013 -0.00004 -3.14157 D13 3.14153 0.00000 0.00017 -0.00013 0.00004 3.14157 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-3.461696D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4031 -DE/DX = -0.0001 ! ! R6 R(5,8) 1.4031 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0686 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.3453 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0686 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.5882 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.394 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3942 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3909 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3911 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.2082 -DE/DX = 0.0 ! ! A7 A(1,4,6) 106.282 -DE/DX = 0.0 ! ! A8 A(1,5,8) 106.2821 -DE/DX = 0.0 ! ! A9 A(4,6,7) 112.6552 -DE/DX = 0.0001 ! ! A10 A(4,6,8) 110.6139 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.7309 -DE/DX = -0.0001 ! ! A12 A(5,8,6) 110.6138 -DE/DX = 0.0 ! ! A13 A(5,8,9) 112.6551 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 136.7311 -DE/DX = -0.0001 ! ! D1 D(2,1,4,6) -116.2772 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 116.3049 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) 0.0163 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 116.2772 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -116.3047 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -0.0163 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 179.9921 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.0105 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0104 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) -179.992 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0001 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -179.9967 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) 179.9965 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170805 0.000382 0.134456 2 1 0 1.799899 0.000572 -0.764723 3 1 0 1.693335 0.000568 1.099491 4 8 0 0.296827 -1.166521 0.084532 5 8 0 0.296059 1.166704 0.084493 6 6 0 -1.014421 -0.672977 0.009250 7 1 0 -1.745406 -1.451309 -0.032675 8 6 0 -1.014864 0.672294 0.009228 9 1 0 -1.746359 1.450146 -0.032725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097398 0.000000 3 H 1.097421 1.867258 0.000000 4 O 1.458764 2.083883 2.083861 0.000000 5 O 1.458762 2.083883 2.083861 2.333226 0.000000 6 C 2.290043 2.995513 2.995702 1.403076 2.259966 7 H 3.261843 3.900390 3.900601 2.065322 3.321943 8 C 2.290043 2.995514 2.995703 2.259966 1.403077 9 H 3.261841 3.900389 3.900600 3.321942 2.065321 6 7 8 9 6 C 0.000000 7 H 1.068597 0.000000 8 C 1.345271 2.246139 0.000000 9 H 2.246140 2.901455 1.068596 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.183432 0.000002 -0.000092 2 1 0 -1.760036 0.000005 -0.933800 3 1 0 -1.760335 0.000006 0.933458 4 8 0 -0.307641 1.166614 0.000086 5 8 0 -0.307648 -1.166612 0.000086 6 6 0 1.005601 0.672633 -0.000031 7 1 0 1.738046 1.450722 -0.000052 8 6 0 1.005598 -0.672638 -0.000031 9 1 0 1.738037 -1.450733 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843635 8.3678465 4.3917151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18417 -1.07420 -0.98205 -0.88863 -0.81681 Alpha occ. eigenvalues -- -0.66265 -0.63586 -0.58497 -0.58038 -0.50999 Alpha occ. eigenvalues -- -0.49662 -0.47092 -0.46535 -0.32467 Alpha virt. eigenvalues -- 0.02397 0.04731 0.06922 0.09748 0.14992 Alpha virt. eigenvalues -- 0.16278 0.17396 0.18082 0.19871 0.20032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801696 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867013 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866996 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393527 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027961 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810660 0.000000 0.000000 8 C 0.000000 4.027961 0.000000 9 H 0.000000 0.000000 0.810660 Mulliken charges: 1 1 C 0.198304 2 H 0.132987 3 H 0.133004 4 O -0.393527 5 O -0.393527 6 C -0.027961 7 H 0.189340 8 C -0.027961 9 H 0.189340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464295 4 O -0.393527 5 O -0.393527 6 C 0.161380 8 C 0.161379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3977 Y= 0.0000 Z= -0.0006 Tot= 0.3977 N-N= 1.171026658907D+02 E-N=-1.997891177751D+02 KE=-1.523777600276D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C3H4O2|YF2715|15-Dec-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.1708045748,0.000381659,0.1344555435|H,1.799899122 ,0.0005719555,-0.7647232497|H,1.6933350064,0.0005681099,1.0994913239|O ,0.2968265618,-1.1665211874,0.0845321486|O,0.2960589132,1.1667044944,0 .0844926791|C,-1.0144207497,-0.6729765662,0.0092503113|H,-1.7454058314 ,-1.4513092813,-0.0326745561|C,-1.0148644015,0.6722942983,0.0092283181 |H,-1.7463591956,1.4501455177,-0.0327245187||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0880309|RMSD=5.591e-009|RMSF=1.214e-004|Dipole=-0.1561 874,-0.000052,-0.009171|PG=C01 [X(C3H4O2)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:11:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1708045748,0.000381659,0.1344555435 H,0,1.799899122,0.0005719555,-0.7647232497 H,0,1.6933350064,0.0005681099,1.0994913239 O,0,0.2968265618,-1.1665211874,0.0845321486 O,0,0.2960589132,1.1667044944,0.0844926791 C,0,-1.0144207497,-0.6729765662,0.0092503113 H,0,-1.7454058314,-1.4513092813,-0.0326745561 C,0,-1.0148644015,0.6722942983,0.0092283181 H,0,-1.7463591956,1.4501455177,-0.0327245187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4031 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4031 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0686 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3453 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0686 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.5882 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.394 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.3942 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3909 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.3911 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 106.2082 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 106.282 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 106.2821 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 112.6552 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 110.6139 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 136.7309 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.6138 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 112.6551 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 136.7311 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -116.2772 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 116.3049 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) 0.0163 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,8) 116.2772 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,8) -116.3047 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -0.0163 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) 179.9921 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) -0.0105 calculate D2E/DX2 analytically ! ! D9 D(1,5,8,6) 0.0104 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) -179.992 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,5) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -179.9967 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) 179.9965 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170805 0.000382 0.134456 2 1 0 1.799899 0.000572 -0.764723 3 1 0 1.693335 0.000568 1.099491 4 8 0 0.296827 -1.166521 0.084532 5 8 0 0.296059 1.166704 0.084493 6 6 0 -1.014421 -0.672977 0.009250 7 1 0 -1.745406 -1.451309 -0.032675 8 6 0 -1.014864 0.672294 0.009228 9 1 0 -1.746359 1.450146 -0.032725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097398 0.000000 3 H 1.097421 1.867258 0.000000 4 O 1.458764 2.083883 2.083861 0.000000 5 O 1.458762 2.083883 2.083861 2.333226 0.000000 6 C 2.290043 2.995513 2.995702 1.403076 2.259966 7 H 3.261843 3.900390 3.900601 2.065322 3.321943 8 C 2.290043 2.995514 2.995703 2.259966 1.403077 9 H 3.261841 3.900389 3.900600 3.321942 2.065321 6 7 8 9 6 C 0.000000 7 H 1.068597 0.000000 8 C 1.345271 2.246139 0.000000 9 H 2.246140 2.901455 1.068596 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 -1.183432 0.000002 -0.000092 2 1 0 -1.760036 0.000005 -0.933800 3 1 0 -1.760335 0.000006 0.933458 4 8 0 -0.307641 1.166614 0.000086 5 8 0 -0.307648 -1.166612 0.000086 6 6 0 1.005601 0.672633 -0.000031 7 1 0 1.738046 1.450722 -0.000052 8 6 0 1.005598 -0.672638 -0.000031 9 1 0 1.738037 -1.450733 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843635 8.3678465 4.3917151 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1026658907 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfdio1.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=888082. 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(RPM6) = -0.880309285855E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.06D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.30D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.83D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.26D-10 Max=4.34D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.38 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18417 -1.07420 -0.98205 -0.88863 -0.81681 Alpha occ. eigenvalues -- -0.66265 -0.63586 -0.58497 -0.58038 -0.50999 Alpha occ. eigenvalues -- -0.49662 -0.47092 -0.46535 -0.32467 Alpha virt. eigenvalues -- 0.02397 0.04731 0.06922 0.09748 0.14992 Alpha virt. eigenvalues -- 0.16278 0.17396 0.18082 0.19871 0.20032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801696 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867013 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866996 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393527 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027961 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810660 0.000000 0.000000 8 C 0.000000 4.027961 0.000000 9 H 0.000000 0.000000 0.810660 Mulliken charges: 1 1 C 0.198304 2 H 0.132987 3 H 0.133004 4 O -0.393527 5 O -0.393527 6 C -0.027961 7 H 0.189340 8 C -0.027961 9 H 0.189340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464295 4 O -0.393527 5 O -0.393527 6 C 0.161380 8 C 0.161379 APT charges: 1 1 C 0.360991 2 H 0.094091 3 H 0.094120 4 O -0.592914 5 O -0.592913 6 C 0.081428 7 H 0.236887 8 C 0.081426 9 H 0.236888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549202 4 O -0.592914 5 O -0.592913 6 C 0.318316 8 C 0.318314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3977 Y= 0.0000 Z= -0.0006 Tot= 0.3977 N-N= 1.171026658907D+02 E-N=-1.997891177758D+02 KE=-1.523777600349D+01 Exact polarizability: 32.800 0.000 47.199 -0.001 0.000 11.153 Approx polarizability: 25.491 0.000 38.699 -0.001 0.000 6.711 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 --- -0.2935 -0.1095 -0.0005 1.2041 3.2642 3.5557 Low frequencies --- 215.2160 404.8433 695.3464 Diagonal vibrational polarizability: 4.3764996 5.1863749 21.6072768 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 -- 215.2156 404.8433 695.3464 Red. masses -- 2.8363 2.9068 6.8785 Frc consts -- 0.0774 0.2807 1.9595 IR Inten -- 31.2997 0.0000 0.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 3 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 4 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 5 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 7 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 9 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 4 5 6 A A A Frequencies -- 794.0709 797.7747 826.9251 Red. masses -- 1.5035 8.3754 1.1866 Frc consts -- 0.5585 3.1406 0.4781 IR Inten -- 0.0000 5.4125 81.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.01 3 1 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 -0.01 -0.23 0.17 0.00 0.00 0.00 0.02 5 8 0.00 0.00 0.01 0.23 0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.15 -0.28 -0.33 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 -0.69 -0.31 -0.30 0.00 0.00 0.00 0.70 8 6 0.00 0.00 -0.15 0.28 -0.33 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.69 0.31 -0.30 0.00 0.00 0.00 0.70 7 8 9 A A A Frequencies -- 977.4870 987.9771 1023.4262 Red. masses -- 2.3221 1.4895 1.0389 Frc consts -- 1.3072 0.8566 0.6411 IR Inten -- 79.3164 2.8816 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 3 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 4 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 6 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1046.0856 1046.8302 1121.2934 Red. masses -- 2.1406 6.2834 2.4550 Frc consts -- 1.3802 4.0569 1.8186 IR Inten -- 27.3174 57.7525 2.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 3 1 0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 4 8 -0.07 -0.07 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 5 8 -0.07 0.07 0.00 -0.24 0.07 0.00 -0.04 -0.15 0.00 6 6 -0.03 0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 7 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 8 6 -0.03 -0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 9 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.0050 1197.9165 1284.3269 Red. masses -- 3.2553 1.2756 1.1296 Frc consts -- 2.6751 1.0785 1.0978 IR Inten -- 145.5244 2.5394 3.3298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.09 0.00 0.00 2 1 0.10 0.00 -0.11 0.00 -0.42 0.00 0.57 0.00 -0.41 3 1 0.10 0.00 0.11 0.00 -0.42 0.00 0.57 0.00 0.41 4 8 0.21 0.00 0.00 0.04 0.05 0.00 -0.03 0.00 0.00 5 8 0.21 0.00 0.00 -0.04 0.05 0.00 -0.03 0.00 0.00 6 6 -0.17 0.00 0.00 0.07 -0.05 0.00 0.03 0.00 0.00 7 1 -0.52 0.35 0.00 -0.40 0.39 0.00 0.04 -0.02 0.00 8 6 -0.17 0.00 0.00 -0.07 -0.05 0.00 0.03 0.00 0.00 9 1 -0.52 -0.35 0.00 0.40 0.39 0.00 0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1306.7659 1699.6816 2659.9184 Red. masses -- 1.6716 7.5727 1.0966 Frc consts -- 1.6819 12.8896 4.5712 IR Inten -- 27.0802 18.4403 39.1663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 2 1 0.00 -0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 3 1 0.00 -0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 4 8 0.06 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 8 -0.06 -0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 6 -0.09 0.06 0.00 -0.02 0.54 0.00 0.00 0.00 0.00 7 1 0.19 -0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 8 6 0.09 0.06 0.00 -0.02 -0.54 0.00 0.00 0.00 0.00 9 1 -0.19 -0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.0280 2770.1615 2783.9804 Red. masses -- 1.0397 1.0757 1.0955 Frc consts -- 4.4558 4.8636 5.0027 IR Inten -- 32.8385 236.9403 131.2751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 3 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.04 0.05 0.00 7 1 0.02 0.02 0.00 0.49 0.51 0.00 -0.49 -0.51 0.00 8 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.04 -0.05 0.00 9 1 0.02 -0.02 0.00 -0.49 0.51 0.00 -0.49 0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 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: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.81502 215.67571 410.94224 X 0.00001 1.00000 0.00000 Y 1.00000 -0.00001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40159 0.21077 Rotational constants (GHZ): 8.68436 8.36785 4.39172 Zero-point vibrational energy 164594.5 (Joules/Mol) 39.33904 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.65 582.48 1000.45 1142.49 1147.82 (Kelvin) 1189.76 1406.38 1421.48 1472.48 1505.08 1506.15 1613.29 1699.20 1723.53 1847.86 1880.14 2445.46 3827.02 3880.42 3985.64 4005.52 Zero-point correction= 0.062691 (Hartree/Particle) Thermal correction to Energy= 0.066967 Thermal correction to Enthalpy= 0.067911 Thermal correction to Gibbs Free Energy= 0.035757 Sum of electronic and zero-point Energies= -0.025340 Sum of electronic and thermal Energies= -0.021064 Sum of electronic and thermal Enthalpies= -0.020120 Sum of electronic and thermal Free Energies= -0.052274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.829 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.245 8.868 4.509 Vibration 1 0.645 1.818 1.999 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357122D-16 -16.447183 -37.871038 Total V=0 0.244625D+13 12.388500 28.525576 Vib (Bot) 0.305982D-28 -28.514304 -65.656611 Vib (Bot) 1 0.920921D+00 -0.035778 -0.082381 Vib (Bot) 2 0.438694D+00 -0.357838 -0.823953 Vib (V=0) 0.209594D+01 0.321379 0.740003 Vib (V=0) 1 0.154790D+01 0.189743 0.436900 Vib (V=0) 2 0.116517D+01 0.066390 0.152868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485821D+05 4.686476 10.791010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187237 -0.000000940 0.000007669 2 1 0.000102866 0.000000127 0.000020452 3 1 0.000102407 0.000000142 -0.000017641 4 8 -0.000055621 0.000062860 -0.000010310 5 8 -0.000056128 -0.000062220 -0.000010271 6 6 0.000029557 -0.000381329 0.000004609 7 1 0.000017118 0.000129506 0.000000524 8 6 0.000030161 0.000381272 0.000004378 9 1 0.000016879 -0.000129416 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381329 RMS 0.000121396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182421 RMS 0.000055453 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 --- 0.00541 0.00919 0.02380 0.02707 0.05655 Eigenvalues --- 0.07584 0.07800 0.08286 0.08824 0.09279 Eigenvalues --- 0.18552 0.23972 0.25109 0.25622 0.27003 Eigenvalues --- 0.27868 0.30403 0.33110 0.34795 0.43305 Eigenvalues --- 0.69057 Angle between quadratic step and forces= 38.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054905 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00004 0.00000 0.00020 0.00020 2.07398 R2 2.07382 0.00003 0.00000 0.00015 0.00015 2.07398 R3 2.75666 0.00001 0.00000 -0.00011 -0.00011 2.75655 R4 2.75666 0.00001 0.00000 -0.00011 -0.00011 2.75655 R5 2.65143 -0.00007 0.00000 -0.00032 -0.00032 2.65111 R6 2.65143 -0.00007 0.00000 -0.00032 -0.00032 2.65111 R7 2.01935 -0.00011 0.00000 -0.00044 -0.00044 2.01892 R8 2.54219 0.00018 0.00000 0.00047 0.00047 2.54266 R9 2.01935 -0.00011 0.00000 -0.00044 -0.00044 2.01892 A1 2.03485 -0.00010 0.00000 -0.00165 -0.00165 2.03320 A2 1.89183 0.00002 0.00000 0.00039 0.00039 1.89223 A3 1.89184 0.00002 0.00000 0.00039 0.00039 1.89223 A4 1.89178 0.00003 0.00000 0.00045 0.00045 1.89223 A5 1.89178 0.00003 0.00000 0.00044 0.00044 1.89223 A6 1.85368 0.00001 0.00000 0.00011 0.00011 1.85380 A7 1.85497 0.00002 0.00000 -0.00001 -0.00001 1.85496 A8 1.85497 0.00002 0.00000 -0.00001 -0.00001 1.85496 A9 1.96620 0.00009 0.00000 0.00104 0.00104 1.96725 A10 1.93058 -0.00002 0.00000 -0.00005 -0.00005 1.93053 A11 2.38640 -0.00007 0.00000 -0.00099 -0.00099 2.38541 A12 1.93057 -0.00002 0.00000 -0.00005 -0.00005 1.93053 A13 1.96620 0.00009 0.00000 0.00104 0.00104 1.96725 A14 2.38641 -0.00007 0.00000 -0.00100 -0.00100 2.38541 D1 -2.02942 -0.00004 0.00000 -0.00099 -0.00099 -2.03041 D2 2.02990 0.00004 0.00000 0.00051 0.00051 2.03041 D3 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D4 2.02942 0.00004 0.00000 0.00099 0.00099 2.03041 D5 -2.02990 -0.00004 0.00000 -0.00051 -0.00051 -2.03041 D6 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D7 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D8 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D9 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D10 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D13 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-4.437585D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4031 -DE/DX = -0.0001 ! ! R6 R(5,8) 1.4031 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0686 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.3453 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0686 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.5882 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.394 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3942 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3909 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3911 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.2082 -DE/DX = 0.0 ! ! A7 A(1,4,6) 106.282 -DE/DX = 0.0 ! ! A8 A(1,5,8) 106.2821 -DE/DX = 0.0 ! ! A9 A(4,6,7) 112.6552 -DE/DX = 0.0001 ! ! A10 A(4,6,8) 110.6139 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.7309 -DE/DX = -0.0001 ! ! A12 A(5,8,6) 110.6138 -DE/DX = 0.0 ! ! A13 A(5,8,9) 112.6551 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 136.7311 -DE/DX = -0.0001 ! ! D1 D(2,1,4,6) -116.2772 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 116.3049 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) 0.0163 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 116.2772 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -116.3047 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -0.0163 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -180.0079 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.0105 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0104 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 180.008 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) 0.0001 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) 180.0033 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0035 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C3H4O2|YF2715|15-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.1708045748,0.000381659,0.1344555435|H,1.7998 99122,0.0005719555,-0.7647232497|H,1.6933350064,0.0005681099,1.0994913 239|O,0.2968265618,-1.1665211874,0.0845321486|O,0.2960589132,1.1667044 944,0.0844926791|C,-1.0144207497,-0.6729765662,0.0092503113|H,-1.74540 58314,-1.4513092813,-0.0326745561|C,-1.0148644015,0.6722942983,0.00922 83181|H,-1.7463591956,1.4501455177,-0.0327245187||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0880309|RMSD=1.212e-009|RMSF=1.214e-004|ZeroPoint =0.0626908|Thermal=0.0669668|Dipole=-0.1561874,-0.000052,-0.009171|Dip oleDeriv=0.5387636,0.0000551,0.0210952,0.0000542,0.3748231,0.000003,0. 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:11:32 2017.