Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6280. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \pn\malan.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 C 0.69847 0.44892 0. C 1.1132 1.83628 0. O -1.16037 1.75959 -0.00022 H 1.36299 -0.40978 0.00011 H 2.13979 2.18978 0. C -0.04086 2.59238 -0.00009 O -0.0676 3.81941 -0.00006 C -0.68111 0.44892 0. O -1.37606 -0.5627 0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.448 estimate D2E/DX2 ! ! R2 R(1,4) 1.0858 estimate D2E/DX2 ! ! R3 R(1,8) 1.3796 estimate D2E/DX2 ! ! R4 R(2,5) 1.0857 estimate D2E/DX2 ! ! R5 R(2,6) 1.3797 estimate D2E/DX2 ! ! R6 R(3,6) 1.3953 estimate D2E/DX2 ! ! R7 R(3,8) 1.3955 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.6215 estimate D2E/DX2 ! ! A2 A(2,1,8) 106.6433 estimate D2E/DX2 ! ! A3 A(4,1,8) 127.7352 estimate D2E/DX2 ! ! A4 A(1,2,5) 125.6441 estimate D2E/DX2 ! ! A5 A(1,2,6) 106.588 estimate D2E/DX2 ! ! A6 A(5,2,6) 127.768 estimate D2E/DX2 ! ! A7 A(6,3,8) 106.5602 estimate D2E/DX2 ! ! A8 A(2,6,3) 110.1235 estimate D2E/DX2 ! ! A9 A(2,6,7) 124.4793 estimate D2E/DX2 ! ! A10 A(3,6,7) 125.3972 estimate D2E/DX2 ! ! A11 A(1,8,3) 110.0851 estimate D2E/DX2 ! ! A12 A(1,8,9) 124.4878 estimate D2E/DX2 ! ! A13 A(3,8,9) 125.4271 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0071 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.997 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -179.9997 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0039 estimate D2E/DX2 ! ! D5 D(2,1,8,3) 0.0097 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -179.9903 estimate D2E/DX2 ! ! D7 D(4,1,8,3) -179.9973 estimate D2E/DX2 ! ! D8 D(4,1,8,9) 0.0027 estimate D2E/DX2 ! ! D9 D(1,2,6,3) -0.0034 estimate D2E/DX2 ! ! D10 D(1,2,6,7) 179.9966 estimate D2E/DX2 ! ! D11 D(5,2,6,3) 179.9924 estimate D2E/DX2 ! ! D12 D(5,2,6,7) -0.0076 estimate D2E/DX2 ! ! D13 D(8,3,6,2) 0.0092 estimate D2E/DX2 ! ! D14 D(8,3,6,7) -179.9908 estimate D2E/DX2 ! ! D15 D(6,3,8,1) -0.0117 estimate D2E/DX2 ! ! D16 D(6,3,8,9) 179.9883 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 6 0 0.698467 0.448916 0.000000 2 6 0 1.113201 1.836283 0.000000 3 8 0 -1.160367 1.759593 -0.000222 4 1 0 1.362985 -0.409780 0.000105 5 1 0 2.139788 2.189781 -0.000004 6 6 0 -0.040865 2.592382 -0.000089 7 8 0 -0.067597 3.819408 -0.000055 8 6 0 -0.681115 0.448916 0.000000 9 8 0 -1.376060 -0.562695 0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448030 0.000000 3 O 2.274453 2.274861 0.000000 4 H 1.085791 2.259910 3.327685 0.000000 5 H 2.260092 1.085745 3.328075 2.713142 0.000000 6 C 2.267390 1.379693 1.395286 3.314177 2.217507 7 O 3.456453 2.308045 2.331734 4.464594 2.743763 8 C 1.379582 2.268118 1.395549 2.217139 3.314831 9 O 2.308034 3.457097 2.332284 2.743310 4.465122 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.237044 3.425875 0.000000 9 O 3.425969 4.573282 1.227317 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 6 0 0.723795 1.170388 0.000026 2 6 0 -0.724235 1.170727 0.000026 3 8 0 -0.000084 -0.985798 -0.000196 4 1 0 1.356397 2.052860 0.000131 5 1 0 -1.356745 2.053208 0.000022 6 6 0 -1.118429 -0.151455 -0.000063 7 8 0 -2.286482 -0.528231 -0.000030 8 6 0 1.118615 -0.151491 0.000026 9 8 0 2.286800 -0.527857 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6310711 2.3662017 1.8061579 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 178.0863867864 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) = -0.749766141879E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9969 ********************************************************************** 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 -- -1.59516 -1.46802 -1.40404 -1.27309 -1.02794 Alpha occ. eigenvalues -- -0.86709 -0.83499 -0.70403 -0.67065 -0.65379 Alpha occ. eigenvalues -- -0.61481 -0.58474 -0.56642 -0.55877 -0.48300 Alpha occ. eigenvalues -- -0.45307 -0.44800 -0.42123 Alpha virt. eigenvalues -- -0.08541 0.03323 0.03423 0.03986 0.07598 Alpha virt. eigenvalues -- 0.09800 0.10111 0.12499 0.13490 0.17815 Alpha virt. eigenvalues -- 0.19839 0.20505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.179022 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.223077 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.807437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.807336 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.670878 7 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.231126 0.000000 0.000000 8 C 0.000000 3.670705 0.000000 9 O 0.000000 0.000000 6.231010 Mulliken charges: 1 1 C -0.179409 2 C -0.179022 3 O -0.223077 4 H 0.192563 5 H 0.192664 6 C 0.329122 7 O -0.231126 8 C 0.329295 9 O -0.231010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013155 2 C 0.013642 3 O -0.223077 6 C 0.329122 7 O -0.231126 8 C 0.329295 9 O -0.231010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 3.9195 Z= 0.0000 Tot= 3.9195 N-N= 1.780863867864D+02 E-N=-3.032555186855D+02 KE=-2.380950047704D+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 0.151749263 0.093268137 0.000010607 2 6 0.075311301 -0.161233545 0.000000800 3 8 -0.048319373 0.014258983 0.000003486 4 1 0.000700144 -0.003743797 -0.000002766 5 1 0.002634669 0.002755317 0.000002011 6 6 -0.041063060 0.085681553 -0.000004634 7 8 -0.032706451 -0.000703465 -0.000003970 8 6 -0.081356878 -0.048892002 -0.000001782 9 8 -0.026949617 0.018608821 -0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.161233545 RMS 0.056483889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130858362 RMS 0.034985112 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 --- 0.01756 0.01841 0.01968 0.02092 0.02164 Eigenvalues --- 0.02191 0.16000 0.16000 0.22864 0.24722 Eigenvalues --- 0.25000 0.25000 0.35304 0.35309 0.36823 Eigenvalues --- 0.42525 0.44301 0.47425 0.49001 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-8.94998926D-02 EMin= 1.75607436D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.06217004 RMS(Int)= 0.00138034 Iteration 2 RMS(Cart)= 0.00131098 RMS(Int)= 0.00011992 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73638 -0.07495 0.00000 -0.11216 -0.11236 2.62402 R2 2.05185 0.00339 0.00000 0.00542 0.00542 2.05726 R3 2.60703 0.13086 0.00000 0.15907 0.15901 2.76604 R4 2.05176 0.00339 0.00000 0.00541 0.00541 2.05717 R5 2.60724 0.13077 0.00000 0.15901 0.15896 2.76620 R6 2.63671 0.01964 0.00000 0.02542 0.02558 2.66229 R7 2.63721 0.01952 0.00000 0.02528 0.02544 2.66264 R8 2.31929 0.00001 0.00000 0.00001 0.00001 2.31930 R9 2.31929 -0.00008 0.00000 -0.00005 -0.00005 2.31924 A1 2.19251 -0.00019 0.00000 0.00119 0.00133 2.19384 A2 1.86128 0.00394 0.00000 0.00773 0.00744 1.86872 A3 2.22940 -0.00375 0.00000 -0.00892 -0.00877 2.22063 A4 2.19290 -0.00030 0.00000 0.00095 0.00109 2.19399 A5 1.86031 0.00418 0.00000 0.00827 0.00799 1.86830 A6 2.22997 -0.00388 0.00000 -0.00921 -0.00907 2.22090 A7 1.85983 -0.00713 0.00000 -0.01387 -0.01344 1.84639 A8 1.92202 -0.00058 0.00000 -0.00126 -0.00119 1.92083 A9 2.17257 0.03823 0.00000 0.07964 0.07960 2.25218 A10 2.18859 -0.03765 0.00000 -0.07838 -0.07842 2.11018 A11 1.92135 -0.00040 0.00000 -0.00087 -0.00081 1.92054 A12 2.17272 0.03818 0.00000 0.07953 0.07950 2.25222 A13 2.18912 -0.03778 0.00000 -0.07866 -0.07869 2.11042 D1 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00011 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D5 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D6 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D7 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D8 0.00005 0.00000 0.00000 0.00002 0.00002 0.00006 D9 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D10 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14153 D11 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D13 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D14 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D15 -0.00020 0.00001 0.00000 0.00003 0.00003 -0.00017 D16 3.14139 0.00000 0.00000 0.00001 0.00002 3.14140 Item Value Threshold Converged? Maximum Force 0.130858 0.000450 NO RMS Force 0.034985 0.000300 NO Maximum Displacement 0.189827 0.001800 NO RMS Displacement 0.062076 0.001200 NO Predicted change in Energy=-4.493672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767211 0.459326 0.000010 2 6 0 1.164711 1.789786 -0.000001 3 8 0 -1.189321 1.768210 -0.000205 4 1 0 1.432469 -0.402420 0.000108 5 1 0 2.193565 2.145493 -0.000008 6 6 0 -0.053395 2.601548 -0.000088 7 8 0 -0.168049 3.823501 -0.000062 8 6 0 -0.696472 0.448206 -0.000002 9 8 0 -1.462279 -0.510843 0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388571 0.000000 3 O 2.353973 2.354130 0.000000 4 H 1.088657 2.208497 3.403735 0.000000 5 H 2.208540 1.088609 3.403860 2.659159 0.000000 6 C 2.294016 1.463810 1.408822 3.351360 2.292775 7 O 3.491759 2.431511 2.295042 4.518856 2.897056 8 C 1.463724 2.294305 1.409010 2.292586 3.351581 9 O 2.431430 3.491986 2.295340 2.896778 4.518996 6 7 8 9 6 C 0.000000 7 O 1.227320 0.000000 8 C 2.247316 3.416408 0.000000 9 O 3.416421 4.523446 1.227288 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 6 0 0.694228 1.255112 0.000035 2 6 0 -0.694343 1.255295 0.000025 3 8 0 -0.000088 -0.994136 -0.000180 4 1 0 1.329586 2.139134 0.000134 5 1 0 -1.329573 2.139349 0.000017 6 6 0 -1.123615 -0.144156 -0.000062 7 8 0 -2.261669 -0.603665 -0.000036 8 6 0 1.123701 -0.144189 0.000024 9 8 0 2.261777 -0.603555 0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7549274 2.4172129 1.7801841 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 176.9199069916 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000029 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) = -0.114234036971 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9952 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 0.040132051 0.049797826 0.000008113 2 6 0.006053088 -0.063665041 -0.000004146 3 8 -0.000142773 -0.000072680 0.000007669 4 1 -0.004769368 -0.004336116 -0.000002475 5 1 -0.001594257 0.006253728 0.000001591 6 6 -0.002132378 0.041081088 -0.000002107 7 8 -0.012763536 -0.018661849 -0.000002542 8 6 -0.024305180 -0.033007985 -0.000001072 9 8 -0.000477647 0.022611028 -0.000005031 ------------------------------------------------------------------- Cartesian Forces: Max 0.063665041 RMS 0.021652678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033335127 RMS 0.010888392 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= -3.93D-02 DEPred=-4.49D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 8.74D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01757 0.01840 0.01979 0.02092 0.02191 Eigenvalues --- 0.02217 0.15759 0.16000 0.22808 0.23640 Eigenvalues --- 0.25000 0.25487 0.35305 0.35313 0.36065 Eigenvalues --- 0.42449 0.43900 0.47435 0.63749 0.92213 Eigenvalues --- 0.95947 RFO step: Lambda=-8.67003209D-03 EMin= 1.75660690D-02 Quartic linear search produced a step of 0.46736. Iteration 1 RMS(Cart)= 0.04462947 RMS(Int)= 0.00191122 Iteration 2 RMS(Cart)= 0.00192741 RMS(Int)= 0.00015432 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.03334 -0.05251 -0.06082 -0.11359 2.51043 R2 2.05726 0.00052 0.00253 -0.00101 0.00152 2.05878 R3 2.76604 0.02587 0.07431 -0.01488 0.05935 2.82538 R4 2.05717 0.00054 0.00253 -0.00094 0.00159 2.05877 R5 2.76620 0.02583 0.07429 -0.01497 0.05924 2.82544 R6 2.66229 -0.00250 0.01195 -0.02149 -0.00933 2.65296 R7 2.66264 -0.00260 0.01189 -0.02172 -0.00963 2.65302 R8 2.31930 -0.01739 0.00000 -0.02735 -0.02735 2.29195 R9 2.31924 -0.01737 -0.00003 -0.02729 -0.02732 2.29192 A1 2.19384 0.00479 0.00062 0.04664 0.04745 2.24129 A2 1.86872 0.00365 0.00348 0.01540 0.01850 1.88722 A3 2.22063 -0.00843 -0.00410 -0.06204 -0.06595 2.15468 A4 2.19399 0.00474 0.00051 0.04655 0.04724 2.24123 A5 1.86830 0.00374 0.00373 0.01566 0.01902 1.88732 A6 2.22090 -0.00849 -0.00424 -0.06220 -0.06626 2.15464 A7 1.84639 0.00338 -0.00628 0.02927 0.02354 1.86993 A8 1.92083 -0.00542 -0.00055 -0.03026 -0.03071 1.89012 A9 2.25218 0.01947 0.03720 0.06393 0.10108 2.35326 A10 2.11018 -0.01405 -0.03665 -0.03367 -0.07037 2.03981 A11 1.92054 -0.00535 -0.00038 -0.03006 -0.03035 1.89019 A12 2.25222 0.01947 0.03716 0.06398 0.10109 2.35332 A13 2.11042 -0.01412 -0.03678 -0.03392 -0.07074 2.03968 D1 0.00011 0.00000 -0.00001 -0.00010 -0.00011 0.00000 D2 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D3 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D4 -0.00005 0.00000 0.00001 0.00008 0.00009 0.00004 D5 0.00014 0.00000 -0.00001 -0.00015 -0.00016 -0.00002 D6 -3.14143 0.00000 0.00000 -0.00009 -0.00009 -3.14152 D7 -3.14155 0.00000 0.00000 0.00000 -0.00001 -3.14156 D8 0.00006 0.00000 0.00001 0.00006 0.00006 0.00013 D9 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D10 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14151 D11 3.14147 0.00000 0.00001 0.00006 0.00006 3.14153 D12 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D13 0.00014 0.00000 -0.00001 -0.00010 -0.00011 0.00003 D14 -3.14144 0.00000 -0.00001 -0.00007 -0.00008 -3.14153 D15 -0.00017 0.00000 0.00002 0.00015 0.00016 -0.00001 D16 3.14140 0.00000 0.00001 0.00010 0.00011 3.14151 Item Value Threshold Converged? Maximum Force 0.033335 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.154944 0.001800 NO RMS Displacement 0.044419 0.001200 NO Predicted change in Energy=-6.749960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810307 0.477741 0.000066 2 6 0 1.190389 1.750669 -0.000012 3 8 0 -1.159973 1.759355 -0.000110 4 1 0 1.434552 -0.415142 0.000117 5 1 0 2.202017 2.155042 -0.000038 6 6 0 -0.037947 2.603130 -0.000088 7 8 0 -0.250042 3.797289 -0.000096 8 6 0 -0.684307 0.438476 -0.000009 9 8 0 -1.516555 -0.443751 0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328460 0.000000 3 O 2.350433 2.350378 0.000000 4 H 1.089461 2.179531 3.385262 0.000000 5 H 2.179494 1.089453 3.385195 2.682321 0.000000 6 C 2.288408 1.495159 1.403887 3.358307 2.284343 7 O 3.484786 2.502698 2.231849 4.536787 2.951198 8 C 1.495129 2.288304 1.403916 2.284344 3.358193 9 O 2.502686 3.484685 2.231777 2.951246 4.536684 6 7 8 9 6 C 0.000000 7 O 1.212848 0.000000 8 C 2.259094 3.386770 0.000000 9 O 3.386704 4.426113 1.212832 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 6 0 0.664279 1.296691 0.000090 2 6 0 -0.664182 1.296668 0.000012 3 8 0 -0.000009 -0.957917 -0.000086 4 1 0 1.341221 2.150314 0.000141 5 1 0 -1.341100 2.150301 -0.000014 6 6 0 -1.129547 -0.124225 -0.000063 7 8 0 -2.213096 -0.669130 -0.000072 8 6 0 1.129547 -0.124202 0.000015 9 8 0 2.213017 -0.669230 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4085034 2.5079665 1.8025420 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 177.4234838830 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000015 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) = -0.120728321371 A.U. after 13 cycles NFock= 12 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 6 -0.003924045 -0.026856097 -0.000005796 2 6 0.011464175 0.024627640 -0.000001804 3 8 -0.004490523 0.001344320 -0.000002053 4 1 -0.002141526 -0.003708802 0.000001726 5 1 0.000249507 0.004280292 0.000001382 6 6 0.003635837 0.001980857 0.000001269 7 8 -0.000830158 0.009450627 -0.000001589 8 6 0.001934288 -0.003635135 0.000009774 9 8 -0.005897556 -0.007483701 -0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.026856097 RMS 0.008046582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033070188 RMS 0.006501111 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= -6.49D-03 DEPred=-6.75D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8433D-01 Trust test= 9.62D-01 RLast= 2.61D-01 DXMaxT set to 7.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01729 0.01823 0.01974 0.02072 0.02218 Eigenvalues --- 0.02245 0.13303 0.16000 0.21553 0.22751 Eigenvalues --- 0.25000 0.25512 0.35297 0.35307 0.41635 Eigenvalues --- 0.42477 0.47423 0.51795 0.59335 0.92213 Eigenvalues --- 0.98237 RFO step: Lambda=-2.59388722D-03 EMin= 1.72939502D-02 Quartic linear search produced a step of -0.16227. Iteration 1 RMS(Cart)= 0.02248599 RMS(Int)= 0.00019480 Iteration 2 RMS(Cart)= 0.00018300 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51043 0.03307 0.01843 0.04082 0.05928 2.56971 R2 2.05878 0.00181 -0.00025 0.00482 0.00458 2.06336 R3 2.82538 0.00344 -0.00963 0.02537 0.01574 2.84113 R4 2.05877 0.00182 -0.00026 0.00486 0.00460 2.06337 R5 2.82544 0.00342 -0.00961 0.02530 0.01570 2.84114 R6 2.65296 0.00923 0.00151 0.01417 0.01566 2.66862 R7 2.65302 0.00922 0.00156 0.01408 0.01562 2.66864 R8 2.29195 0.00945 0.00444 0.00160 0.00604 2.29799 R9 2.29192 0.00949 0.00443 0.00164 0.00608 2.29800 A1 2.24129 0.00487 -0.00770 0.03548 0.02776 2.26905 A2 1.88722 -0.00176 -0.00300 0.00120 -0.00176 1.88546 A3 2.15468 -0.00311 0.01070 -0.03669 -0.02600 2.12867 A4 2.24123 0.00489 -0.00767 0.03548 0.02780 2.26903 A5 1.88732 -0.00179 -0.00309 0.00125 -0.00180 1.88552 A6 2.15464 -0.00310 0.01075 -0.03673 -0.02600 2.12864 A7 1.86993 0.00688 -0.00382 0.02568 0.02180 1.89173 A8 1.89012 -0.00165 0.00498 -0.01408 -0.00910 1.88102 A9 2.35326 -0.00013 -0.01640 0.02821 0.01182 2.36507 A10 2.03981 0.00178 0.01142 -0.01414 -0.00271 2.03709 A11 1.89019 -0.00168 0.00493 -0.01405 -0.00914 1.88105 A12 2.35332 -0.00013 -0.01640 0.02822 0.01182 2.36513 A13 2.03968 0.00181 0.01148 -0.01416 -0.00268 2.03700 D1 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 D2 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14155 D3 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D4 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 D5 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00003 D6 -3.14152 0.00000 0.00001 -0.00008 -0.00007 -3.14159 D7 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14153 D8 0.00013 0.00000 -0.00001 -0.00009 -0.00010 0.00003 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D10 3.14151 0.00000 0.00000 0.00004 0.00005 3.14155 D11 3.14153 0.00000 -0.00001 0.00004 0.00003 3.14156 D12 -0.00010 0.00000 0.00000 0.00005 0.00004 -0.00006 D13 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 D14 -3.14153 0.00000 0.00001 -0.00002 -0.00001 -3.14154 D15 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 D16 3.14151 0.00000 -0.00002 0.00009 0.00007 3.14158 Item Value Threshold Converged? Maximum Force 0.033070 0.000450 NO RMS Force 0.006501 0.000300 NO Maximum Displacement 0.076868 0.001800 NO RMS Displacement 0.022434 0.001200 NO Predicted change in Energy=-1.554938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816781 0.459447 0.000055 2 6 0 1.205855 1.762430 -0.000004 3 8 0 -1.150172 1.756423 -0.000091 4 1 0 1.417322 -0.452452 0.000090 5 1 0 2.208094 2.195718 -0.000014 6 6 0 -0.030834 2.617419 -0.000091 7 8 0 -0.259753 3.811721 -0.000131 8 6 0 -0.686228 0.422624 0.000030 9 8 0 -1.532625 -0.450523 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359832 0.000000 3 O 2.356067 2.356035 0.000000 4 H 1.091883 2.224954 3.386909 0.000000 5 H 2.224947 1.091889 3.386877 2.763716 0.000000 6 C 2.318468 1.503465 1.412172 3.394298 2.278296 7 O 3.520890 2.519445 2.239887 4.582112 2.949871 8 C 1.503460 2.318417 1.412184 2.278307 3.394255 9 O 2.519475 3.520857 2.239840 2.949947 4.582093 6 7 8 9 6 C 0.000000 7 O 1.216043 0.000000 8 C 2.290560 3.415824 0.000000 9 O 3.415793 4.448250 1.216048 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 6 0 0.679924 1.307645 0.000080 2 6 0 -0.679908 1.307610 0.000022 3 8 0 0.000010 -0.948185 -0.000066 4 1 0 1.381852 2.144009 0.000115 5 1 0 -1.381864 2.143959 0.000011 6 6 0 -1.145276 -0.122019 -0.000066 7 8 0 -2.224137 -0.683108 -0.000105 8 6 0 1.145283 -0.121982 0.000056 9 8 0 2.224112 -0.683143 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3342704 2.4692519 1.7766649 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 176.7638579501 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 -0.000009 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) = -0.121426216451 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 6 -0.000836389 0.013361440 -0.000000512 2 6 -0.008004176 -0.010709728 -0.000002116 3 8 0.000664738 -0.000193990 0.000001449 4 1 -0.001047673 0.001233137 0.000001281 5 1 -0.001554243 -0.000458278 0.000000479 6 6 0.001364681 -0.010122563 0.000004114 7 8 0.001368389 -0.000399899 -0.000001427 8 6 0.006668865 0.007706791 -0.000004310 9 8 0.001375807 -0.000416910 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.013361440 RMS 0.004618852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016872305 RMS 0.003616132 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= -6.98D-04 DEPred=-1.55D-03 R= 4.49D-01 Trust test= 4.49D-01 RLast= 9.19D-02 DXMaxT set to 7.84D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01716 0.01814 0.01969 0.02061 0.02220 Eigenvalues --- 0.02248 0.12367 0.16000 0.22762 0.23855 Eigenvalues --- 0.25000 0.25819 0.35306 0.35336 0.42644 Eigenvalues --- 0.42683 0.47416 0.57717 0.76070 0.92213 Eigenvalues --- 1.01502 RFO step: Lambda=-1.46204984D-04 EMin= 1.71574914D-02 Quartic linear search produced a step of -0.35515. Iteration 1 RMS(Cart)= 0.00823793 RMS(Int)= 0.00003625 Iteration 2 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56971 -0.01687 -0.02105 0.00144 -0.01962 2.55009 R2 2.06336 -0.00161 -0.00163 -0.00106 -0.00269 2.06067 R3 2.84113 -0.00674 -0.00559 -0.00527 -0.01087 2.83026 R4 2.06337 -0.00161 -0.00163 -0.00106 -0.00270 2.06067 R5 2.84114 -0.00674 -0.00557 -0.00529 -0.01087 2.83027 R6 2.66862 -0.00496 -0.00556 0.00047 -0.00509 2.66353 R7 2.66864 -0.00496 -0.00555 0.00046 -0.00508 2.66356 R8 2.29799 -0.00065 -0.00214 0.00336 0.00121 2.29920 R9 2.29800 -0.00066 -0.00216 0.00337 0.00121 2.29921 A1 2.26905 -0.00011 -0.00986 0.00738 -0.00248 2.26657 A2 1.88546 0.00063 0.00062 -0.00133 -0.00071 1.88475 A3 2.12867 -0.00052 0.00924 -0.00605 0.00319 2.13186 A4 2.26903 -0.00011 -0.00987 0.00741 -0.00245 2.26657 A5 1.88552 0.00062 0.00064 -0.00141 -0.00077 1.88475 A6 2.12864 -0.00051 0.00923 -0.00601 0.00323 2.13187 A7 1.89173 -0.00617 -0.00774 -0.00638 -0.01411 1.87762 A8 1.88102 0.00247 0.00323 0.00458 0.00782 1.88884 A9 2.36507 -0.00269 -0.00420 -0.00755 -0.01174 2.35333 A10 2.03709 0.00022 0.00096 0.00296 0.00392 2.04102 A11 1.88105 0.00246 0.00325 0.00453 0.00778 1.88883 A12 2.36513 -0.00270 -0.00420 -0.00756 -0.01176 2.35337 A13 2.03700 0.00024 0.00095 0.00303 0.00398 2.04098 D1 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D2 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14159 D3 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14157 D4 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 D5 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00000 D6 -3.14159 0.00000 0.00002 0.00001 0.00004 -3.14155 D7 -3.14153 0.00000 -0.00001 -0.00004 -0.00004 -3.14158 D8 0.00003 0.00000 0.00004 0.00000 0.00003 0.00006 D9 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 D10 3.14155 0.00000 -0.00002 0.00002 0.00000 3.14156 D11 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D12 -0.00006 0.00000 -0.00001 0.00004 0.00002 -0.00004 D13 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D14 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D15 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 D16 3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14153 Item Value Threshold Converged? Maximum Force 0.016872 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.022274 0.001800 NO RMS Displacement 0.008249 0.001200 NO Predicted change in Energy=-3.517793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813607 0.465824 0.000053 2 6 0 1.199739 1.758850 -0.000016 3 8 0 -1.156109 1.758202 -0.000096 4 1 0 1.415602 -0.443409 0.000118 5 1 0 2.201736 2.189093 -0.000030 6 6 0 -0.032861 2.609641 -0.000077 7 8 0 -0.248755 3.807020 -0.000115 8 6 0 -0.683680 0.430238 0.000003 9 8 0 -1.520838 -0.452653 0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349450 0.000000 3 O 2.355849 2.355848 0.000000 4 H 1.090460 2.212814 3.385379 0.000000 5 H 2.212817 1.090461 3.385379 2.747376 0.000000 6 C 2.304878 1.497715 1.409480 3.379225 2.273826 7 O 3.506024 2.508612 2.240746 4.564672 2.936425 8 C 1.497710 2.304881 1.409495 2.273818 3.379230 9 O 2.508631 3.506035 2.240738 2.936455 4.564688 6 7 8 9 6 C 0.000000 7 O 1.216686 0.000000 8 C 2.274502 3.404675 0.000000 9 O 3.404661 4.445560 1.216688 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 6 0 0.674716 1.301235 0.000079 2 6 0 -0.674735 1.301224 0.000010 3 8 0 0.000006 -0.955930 -0.000070 4 1 0 1.373670 2.138232 0.000143 5 1 0 -1.373706 2.138210 -0.000005 6 6 0 -1.137245 -0.123287 -0.000052 7 8 0 -2.222778 -0.672780 -0.000090 8 6 0 1.137258 -0.123262 0.000029 9 8 0 2.222782 -0.672777 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3866842 2.4794922 1.7860838 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 176.9990528764 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 -0.000003 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) = -0.121807133159 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 6 -0.000017445 0.000998232 -0.000003011 2 6 -0.000563988 -0.000826853 0.000001280 3 8 0.000264674 -0.000083454 0.000000591 4 1 -0.000663726 -0.000442093 0.000000182 5 1 -0.000314131 0.000733007 0.000000636 6 6 0.000182140 -0.000118798 -0.000002343 7 8 0.000359699 -0.000431985 0.000000056 8 6 0.000207695 0.000005554 0.000004470 9 8 0.000545082 0.000166391 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998232 RMS 0.000388673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832130 RMS 0.000376860 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= -3.81D-04 DEPred=-3.52D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.3191D+00 1.1032D-01 Trust test= 1.08D+00 RLast= 3.68D-02 DXMaxT set to 7.84D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01717 0.01816 0.01971 0.02064 0.02218 Eigenvalues --- 0.02245 0.12245 0.16000 0.22210 0.22761 Eigenvalues --- 0.25000 0.26006 0.35306 0.35357 0.42559 Eigenvalues --- 0.42739 0.47421 0.58523 0.75819 0.92213 Eigenvalues --- 1.00326 RFO step: Lambda=-2.21245009D-05 EMin= 1.71727857D-02 Quartic linear search produced a step of 0.05035. Iteration 1 RMS(Cart)= 0.00283911 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55009 -0.00047 -0.00099 -0.00035 -0.00134 2.54875 R2 2.06067 0.00000 -0.00014 0.00019 0.00006 2.06073 R3 2.83026 -0.00081 -0.00055 -0.00023 -0.00078 2.82948 R4 2.06067 0.00000 -0.00014 0.00019 0.00005 2.06072 R5 2.83027 -0.00081 -0.00055 -0.00023 -0.00078 2.82949 R6 2.66353 -0.00028 -0.00026 0.00005 -0.00021 2.66332 R7 2.66356 -0.00029 -0.00026 0.00003 -0.00022 2.66334 R8 2.29920 -0.00049 0.00006 -0.00036 -0.00030 2.29890 R9 2.29921 -0.00050 0.00006 -0.00037 -0.00031 2.29890 A1 2.26657 0.00081 -0.00012 0.00618 0.00606 2.27262 A2 1.88475 0.00002 -0.00004 -0.00004 -0.00008 1.88467 A3 2.13186 -0.00083 0.00016 -0.00614 -0.00598 2.12589 A4 2.26657 0.00081 -0.00012 0.00618 0.00605 2.27262 A5 1.88475 0.00002 -0.00004 -0.00003 -0.00007 1.88467 A6 2.13187 -0.00083 0.00016 -0.00614 -0.00598 2.12589 A7 1.87762 -0.00026 -0.00071 -0.00049 -0.00120 1.87642 A8 1.88884 0.00011 0.00039 0.00028 0.00067 1.88951 A9 2.35333 -0.00037 -0.00059 -0.00072 -0.00132 2.35202 A10 2.04102 0.00027 0.00020 0.00045 0.00064 2.04166 A11 1.88883 0.00011 0.00039 0.00029 0.00068 1.88951 A12 2.35337 -0.00038 -0.00059 -0.00075 -0.00134 2.35203 A13 2.04098 0.00027 0.00020 0.00046 0.00066 2.04165 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D5 0.00000 0.00000 0.00000 0.00006 0.00006 0.00005 D6 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D7 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14155 D8 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D9 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00002 D10 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D11 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D12 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D13 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D14 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D15 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D16 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.010555 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-1.195425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814178 0.466022 0.000039 2 6 0 1.200107 1.758368 0.000000 3 8 0 -1.155885 1.758136 -0.000080 4 1 0 1.410671 -0.446865 0.000084 5 1 0 2.199505 2.194679 0.000001 6 6 0 -0.032214 2.608835 -0.000096 7 8 0 -0.246591 3.806324 -0.000141 8 6 0 -0.682699 0.430567 0.000035 9 8 0 -1.518631 -0.453260 0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348740 0.000000 3 O 2.355994 2.355991 0.000000 4 H 1.090489 2.215263 3.383673 0.000000 5 H 2.215262 1.090488 3.383668 2.756812 0.000000 6 C 2.303916 1.497301 1.409370 3.379234 2.269823 7 O 3.504690 2.507401 2.240957 4.564662 2.929298 8 C 1.497297 2.303913 1.409378 2.269821 3.379230 9 O 2.507404 3.504687 2.240950 2.929309 4.564660 6 7 8 9 6 C 0.000000 7 O 1.216527 0.000000 8 C 2.273320 3.403811 0.000000 9 O 3.403801 4.445463 1.216524 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 6 0 0.674370 1.300782 0.000065 2 6 0 -0.674370 1.300779 0.000026 3 8 0 0.000001 -0.956635 -0.000054 4 1 0 1.378404 2.133550 0.000110 5 1 0 -1.378408 2.133543 0.000027 6 6 0 -1.136657 -0.123370 -0.000070 7 8 0 -2.222734 -0.671435 -0.000115 8 6 0 1.136663 -0.123361 0.000061 9 8 0 2.222730 -0.671440 0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3950130 2.4797894 1.7868888 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 177.0211134951 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000002 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) = -0.121822429852 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 6 0.000060837 0.000022018 0.000004656 2 6 0.000037680 -0.000051473 -0.000005081 3 8 0.000222720 -0.000067934 0.000001022 4 1 -0.000199184 -0.000151994 0.000000352 5 1 -0.000082761 0.000236581 0.000000232 6 6 -0.000165700 0.000051833 0.000006126 7 8 0.000162127 0.000001798 -0.000001977 8 6 -0.000168549 0.000053936 -0.000007103 9 8 0.000132829 -0.000094764 0.000001772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236581 RMS 0.000105863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262095 RMS 0.000110252 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= -1.53D-05 DEPred=-1.20D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.3191D+00 3.7336D-02 Trust test= 1.28D+00 RLast= 1.24D-02 DXMaxT set to 7.84D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.01714 0.01814 0.01971 0.02062 0.02217 Eigenvalues --- 0.02244 0.09212 0.16000 0.20359 0.22761 Eigenvalues --- 0.25000 0.26414 0.35306 0.35372 0.42553 Eigenvalues --- 0.43082 0.47422 0.57931 0.77591 0.92214 Eigenvalues --- 1.02756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.20365142D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39033 -0.39033 Iteration 1 RMS(Cart)= 0.00133785 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54875 0.00017 -0.00052 0.00040 -0.00012 2.54863 R2 2.06073 0.00002 0.00002 0.00002 0.00004 2.06076 R3 2.82948 -0.00009 -0.00030 0.00030 0.00000 2.82948 R4 2.06072 0.00002 0.00002 0.00002 0.00004 2.06076 R5 2.82949 -0.00009 -0.00031 0.00030 -0.00001 2.82948 R6 2.66332 -0.00003 -0.00008 -0.00003 -0.00011 2.66321 R7 2.66334 -0.00004 -0.00009 -0.00003 -0.00012 2.66322 R8 2.29890 -0.00003 -0.00012 0.00013 0.00001 2.29891 R9 2.29890 -0.00002 -0.00012 0.00013 0.00001 2.29891 A1 2.27262 0.00026 0.00236 0.00033 0.00269 2.27532 A2 1.88467 -0.00001 -0.00003 0.00002 -0.00001 1.88466 A3 2.12589 -0.00025 -0.00233 -0.00035 -0.00268 2.12320 A4 2.27262 0.00026 0.00236 0.00033 0.00270 2.27532 A5 1.88467 -0.00001 -0.00003 0.00001 -0.00002 1.88466 A6 2.12589 -0.00025 -0.00233 -0.00035 -0.00268 2.12321 A7 1.87642 0.00008 -0.00047 0.00046 -0.00001 1.87640 A8 1.88951 -0.00003 0.00026 -0.00024 0.00002 1.88953 A9 2.35202 -0.00017 -0.00051 -0.00041 -0.00093 2.35109 A10 2.04166 0.00020 0.00025 0.00065 0.00090 2.04257 A11 1.88951 -0.00003 0.00027 -0.00025 0.00002 1.88953 A12 2.35203 -0.00017 -0.00052 -0.00041 -0.00094 2.35110 A13 2.04165 0.00020 0.00026 0.00066 0.00092 2.04256 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14156 0.00000 -0.00001 0.00010 0.00009 -3.14153 D3 3.14158 0.00000 -0.00002 0.00009 0.00007 -3.14153 D4 -0.00005 0.00000 -0.00003 0.00020 0.00018 0.00013 D5 0.00005 0.00000 0.00002 -0.00019 -0.00016 -0.00011 D6 -3.14159 0.00000 -0.00001 0.00004 0.00002 -3.14157 D7 -3.14155 0.00000 0.00001 -0.00010 -0.00009 3.14154 D8 -0.00001 0.00000 -0.00003 0.00013 0.00010 0.00009 D9 0.00002 0.00000 0.00003 -0.00016 -0.00013 -0.00011 D10 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D11 3.14159 0.00000 0.00001 -0.00006 -0.00004 3.14155 D12 -0.00005 0.00000 0.00000 0.00012 0.00011 0.00006 D13 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 D14 -3.14155 0.00000 0.00000 -0.00010 -0.00010 3.14154 D15 -0.00004 0.00000 -0.00001 0.00008 0.00008 0.00004 D16 -3.14159 0.00000 0.00002 -0.00009 -0.00007 3.14152 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004937 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.719103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814375 0.465997 0.000075 2 6 0 1.200289 1.758281 -0.000041 3 8 0 -1.155673 1.758074 -0.000063 4 1 0 1.408415 -0.448511 0.000161 5 1 0 2.198527 2.197291 -0.000069 6 6 0 -0.032042 2.608729 -0.000041 7 8 0 -0.245327 3.806418 -0.000119 8 6 0 -0.682502 0.430565 -0.000029 9 8 0 -1.517623 -0.454038 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348676 0.000000 3 O 2.355961 2.355961 0.000000 4 H 1.090509 2.216585 3.382834 0.000000 5 H 2.216586 1.090509 3.382834 2.761258 0.000000 6 C 2.303849 1.497297 1.409312 3.379591 2.268196 7 O 3.504479 2.506923 2.241527 4.565006 2.926039 8 C 1.497296 2.303851 1.409316 2.268195 3.379593 9 O 2.506927 3.504483 2.241527 2.926044 4.565010 6 7 8 9 6 C 0.000000 7 O 1.216531 0.000000 8 C 2.273213 3.404042 0.000000 9 O 3.404041 4.446371 1.216532 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 6 0 0.674336 1.300537 0.000101 2 6 0 -0.674340 1.300537 -0.000015 3 8 0 0.000000 -0.956855 -0.000036 4 1 0 1.380626 2.131419 0.000188 5 1 0 -1.380632 2.131416 -0.000043 6 6 0 -1.136605 -0.123616 -0.000015 7 8 0 -2.223185 -0.670693 -0.000093 8 6 0 1.136608 -0.123612 -0.000003 9 8 0 2.223186 -0.670691 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996244 2.4789020 1.7867877 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 177.0214140766 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000006 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) = -0.121824190445 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 6 0.000076412 -0.000070725 -0.000013766 2 6 0.000101577 0.000016907 0.000012600 3 8 0.000039568 -0.000013270 -0.000000717 4 1 0.000003174 -0.000004010 -0.000000088 5 1 0.000004722 0.000001512 0.000000297 6 6 -0.000154821 0.000046698 -0.000016312 7 8 0.000030475 -0.000052632 0.000004381 8 6 -0.000157347 0.000046758 0.000019087 9 8 0.000056239 0.000028763 -0.000005482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157347 RMS 0.000056125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089986 RMS 0.000030308 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= -1.76D-06 DEPred=-1.72D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-03 DXNew= 1.3191D+00 1.7101D-02 Trust test= 1.02D+00 RLast= 5.70D-03 DXMaxT set to 7.84D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.01713 0.01813 0.01974 0.02062 0.02218 Eigenvalues --- 0.02244 0.09023 0.16000 0.19572 0.22761 Eigenvalues --- 0.25000 0.26665 0.35306 0.35381 0.42553 Eigenvalues --- 0.43077 0.47422 0.59467 0.76349 0.92214 Eigenvalues --- 1.03556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.15355858D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02520 -0.02541 0.00021 Iteration 1 RMS(Cart)= 0.00012638 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54863 0.00004 0.00000 0.00009 0.00009 2.54871 R2 2.06076 0.00001 0.00000 0.00001 0.00001 2.06077 R3 2.82948 0.00009 0.00000 0.00016 0.00016 2.82964 R4 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R5 2.82948 0.00009 0.00000 0.00016 0.00016 2.82964 R6 2.66321 -0.00004 0.00000 -0.00011 -0.00012 2.66310 R7 2.66322 -0.00004 0.00000 -0.00012 -0.00012 2.66310 R8 2.29891 -0.00006 0.00000 -0.00007 -0.00007 2.29884 R9 2.29891 -0.00006 0.00000 -0.00007 -0.00007 2.29884 A1 2.27532 0.00001 0.00007 0.00006 0.00013 2.27545 A2 1.88466 -0.00003 0.00000 -0.00008 -0.00008 1.88458 A3 2.12320 0.00001 -0.00007 0.00002 -0.00005 2.12316 A4 2.27532 0.00001 0.00007 0.00006 0.00013 2.27545 A5 1.88466 -0.00003 0.00000 -0.00008 -0.00008 1.88458 A6 2.12321 0.00001 -0.00007 0.00002 -0.00005 2.12316 A7 1.87640 0.00001 0.00000 -0.00004 -0.00004 1.87636 A8 1.88953 0.00003 0.00000 0.00010 0.00010 1.88963 A9 2.35109 -0.00004 -0.00002 -0.00016 -0.00018 2.35091 A10 2.04257 0.00001 0.00002 0.00006 0.00008 2.04264 A11 1.88953 0.00003 0.00000 0.00010 0.00010 1.88963 A12 2.35110 -0.00004 -0.00002 -0.00016 -0.00018 2.35091 A13 2.04256 0.00001 0.00002 0.00006 0.00008 2.04264 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D2 -3.14153 0.00000 0.00000 -0.00017 -0.00016 3.14149 D3 -3.14153 0.00000 0.00000 -0.00017 -0.00016 3.14149 D4 0.00013 -0.00001 0.00000 -0.00036 -0.00036 -0.00023 D5 -0.00011 0.00001 0.00000 0.00031 0.00031 0.00020 D6 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D7 3.14154 0.00000 0.00000 0.00014 0.00014 -3.14150 D8 0.00009 0.00000 0.00000 -0.00023 -0.00023 -0.00014 D9 -0.00011 0.00001 0.00000 0.00029 0.00029 0.00018 D10 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D11 3.14155 0.00000 0.00000 0.00012 0.00012 -3.14152 D12 0.00006 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D13 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D14 3.14154 0.00000 0.00000 0.00016 0.00016 -3.14148 D15 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D16 3.14152 0.00000 0.00000 0.00017 0.00017 -3.14149 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-4.403884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4973 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4973 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4093 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 130.3662 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.9831 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.6507 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3663 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.983 -DE/DX = 0.0 ! ! A6 A(5,2,6) 121.6507 -DE/DX = 0.0 ! ! A7 A(6,3,8) 107.51 -DE/DX = 0.0 ! ! A8 A(2,6,3) 108.262 -DE/DX = 0.0 ! ! A9 A(2,6,7) 134.7075 -DE/DX = 0.0 ! ! A10 A(3,6,7) 117.0305 -DE/DX = 0.0 ! ! A11 A(1,8,3) 108.2619 -DE/DX = 0.0 ! ! A12 A(1,8,9) 134.7079 -DE/DX = 0.0 ! ! A13 A(3,8,9) 117.0302 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0005 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0034 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 180.0035 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0074 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0064 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 180.0016 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) -180.0027 -DE/DX = 0.0 ! ! D8 D(4,1,8,9) 0.0052 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,6,3) -180.0027 -DE/DX = 0.0 ! ! D12 D(5,2,6,7) 0.0035 -DE/DX = 0.0 ! ! D13 D(8,3,6,2) 0.002 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -180.0029 -DE/DX = 0.0 ! ! D15 D(6,3,8,1) 0.0024 -DE/DX = 0.0 ! ! D16 D(6,3,8,9) -180.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814375 0.465997 0.000075 2 6 0 1.200289 1.758281 -0.000041 3 8 0 -1.155673 1.758074 -0.000063 4 1 0 1.408415 -0.448511 0.000161 5 1 0 2.198527 2.197291 -0.000069 6 6 0 -0.032042 2.608729 -0.000041 7 8 0 -0.245327 3.806418 -0.000119 8 6 0 -0.682502 0.430565 -0.000029 9 8 0 -1.517623 -0.454038 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348676 0.000000 3 O 2.355961 2.355961 0.000000 4 H 1.090509 2.216585 3.382834 0.000000 5 H 2.216586 1.090509 3.382834 2.761258 0.000000 6 C 2.303849 1.497297 1.409312 3.379591 2.268196 7 O 3.504479 2.506923 2.241527 4.565006 2.926039 8 C 1.497296 2.303851 1.409316 2.268195 3.379593 9 O 2.506927 3.504483 2.241527 2.926044 4.565010 6 7 8 9 6 C 0.000000 7 O 1.216531 0.000000 8 C 2.273213 3.404042 0.000000 9 O 3.404041 4.446371 1.216532 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 6 0 0.674336 1.300537 0.000101 2 6 0 -0.674340 1.300537 -0.000015 3 8 0 0.000000 -0.956855 -0.000036 4 1 0 1.380626 2.131419 0.000188 5 1 0 -1.380632 2.131416 -0.000043 6 6 0 -1.136605 -0.123616 -0.000015 7 8 0 -2.223185 -0.670693 -0.000093 8 6 0 1.136608 -0.123612 -0.000003 9 8 0 2.223186 -0.670691 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996244 2.4789020 1.7867877 ********************************************************************** 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 -- -1.56143 -1.46441 -1.39464 -1.28149 -0.99110 Alpha occ. eigenvalues -- -0.85095 -0.84155 -0.69442 -0.65602 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57420 -0.56930 -0.56431 -0.47706 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05952 0.03456 0.03504 0.04417 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12556 0.13330 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153079 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153079 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252321 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809190 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687671 7 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223901 0.000000 0.000000 8 C 0.000000 3.687670 0.000000 9 O 0.000000 0.000000 6.223900 Mulliken charges: 1 1 C -0.153079 2 C -0.153079 3 O -0.252321 4 H 0.190810 5 H 0.190811 6 C 0.312329 7 O -0.223901 8 C 0.312330 9 O -0.223900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037731 2 C 0.037732 3 O -0.252321 6 C 0.312329 7 O -0.223901 8 C 0.312330 9 O -0.223900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5787 Z= 0.0001 Tot= 4.5787 N-N= 1.770214140766D+02 E-N=-3.014772411201D+02 KE=-2.375809243679D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RAM1|ZDO|C4H2O3|JP1713|27-Jan-2016 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,0.8143752985,0.4659973173,0.0000749476|C,1.20028851 04,1.7582812891,-0.0000411897|O,-1.1556725576,1.7580738109,-0.00006277 82|H,1.4084152337,-0.4485110214,0.0001611624|H,2.198526583,2.197291332 6,-0.000069211|C,-0.0320415336,2.6087292119,-0.0000410677|O,-0.2453265 928,3.8064175668,-0.0001192911|C,-0.6825015796,0.4305649126,-0.0000291 213|O,-1.5176230819,-0.4540376799,0.0000327988||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.1218242|RMSD=8.178e-009|RMSF=5.612e-005|Dipole=1.72 60608,-0.5154561,0.0000495|PG=C01 [X(C4H2O3)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 16:08:53 2016. 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8143752985,0.4659973173,0.0000749476 C,0,1.2002885104,1.7582812891,-0.0000411897 O,0,-1.1556725576,1.7580738109,-0.0000627782 H,0,1.4084152337,-0.4485110214,0.0001611624 H,0,2.198526583,2.1972913326,-0.000069211 C,0,-0.0320415336,2.6087292119,-0.0000410677 O,0,-0.2453265928,3.8064175668,-0.0001192911 C,0,-0.6825015796,0.4305649126,-0.0000291213 O,0,-1.5176230819,-0.4540376799,0.0000327988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4973 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4973 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4093 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4093 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 130.3662 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.9831 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 121.6507 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 130.3663 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 107.983 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 121.6507 calculate D2E/DX2 analytically ! ! A7 A(6,3,8) 107.51 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 108.262 calculate D2E/DX2 analytically ! ! A9 A(2,6,7) 134.7075 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 117.0305 calculate D2E/DX2 analytically ! ! A11 A(1,8,3) 108.2619 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 134.7079 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 117.0302 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9966 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -179.9965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0074 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -0.0064 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -179.9984 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 179.9973 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,9) 0.0052 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) -0.0061 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,3) 179.9973 calculate D2E/DX2 analytically ! ! D12 D(5,2,6,7) 0.0035 calculate D2E/DX2 analytically ! ! D13 D(8,3,6,2) 0.002 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) 179.9971 calculate D2E/DX2 analytically ! ! D15 D(6,3,8,1) 0.0024 calculate D2E/DX2 analytically ! ! D16 D(6,3,8,9) 179.9961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814375 0.465997 0.000075 2 6 0 1.200289 1.758281 -0.000041 3 8 0 -1.155673 1.758074 -0.000063 4 1 0 1.408415 -0.448511 0.000161 5 1 0 2.198527 2.197291 -0.000069 6 6 0 -0.032042 2.608729 -0.000041 7 8 0 -0.245327 3.806418 -0.000119 8 6 0 -0.682502 0.430565 -0.000029 9 8 0 -1.517623 -0.454038 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348676 0.000000 3 O 2.355961 2.355961 0.000000 4 H 1.090509 2.216585 3.382834 0.000000 5 H 2.216586 1.090509 3.382834 2.761258 0.000000 6 C 2.303849 1.497297 1.409312 3.379591 2.268196 7 O 3.504479 2.506923 2.241527 4.565006 2.926039 8 C 1.497296 2.303851 1.409316 2.268195 3.379593 9 O 2.506927 3.504483 2.241527 2.926044 4.565010 6 7 8 9 6 C 0.000000 7 O 1.216531 0.000000 8 C 2.273213 3.404042 0.000000 9 O 3.404041 4.446371 1.216532 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 6 0 0.674336 1.300537 0.000101 2 6 0 -0.674340 1.300537 -0.000015 3 8 0 0.000000 -0.956855 -0.000036 4 1 0 1.380626 2.131419 0.000188 5 1 0 -1.380632 2.131416 -0.000043 6 6 0 -1.136605 -0.123616 -0.000015 7 8 0 -2.223185 -0.670693 -0.000093 8 6 0 1.136608 -0.123612 -0.000003 9 8 0 2.223186 -0.670691 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996244 2.4789020 1.7867877 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 177.0214140766 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\malan.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) = -0.121824190444 A.U. after 2 cycles NFock= 1 Conv=0.61D-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=4.01D-02 Max=2.26D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.01D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 8 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-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 -- -1.56143 -1.46441 -1.39464 -1.28149 -0.99110 Alpha occ. eigenvalues -- -0.85095 -0.84155 -0.69442 -0.65602 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57420 -0.56930 -0.56431 -0.47706 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05952 0.03456 0.03504 0.04417 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12556 0.13330 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153079 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153079 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252321 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809190 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687671 7 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223901 0.000000 0.000000 8 C 0.000000 3.687670 0.000000 9 O 0.000000 0.000000 6.223900 Mulliken charges: 1 1 C -0.153079 2 C -0.153079 3 O -0.252321 4 H 0.190810 5 H 0.190811 6 C 0.312329 7 O -0.223901 8 C 0.312330 9 O -0.223900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037731 2 C 0.037732 3 O -0.252321 6 C 0.312329 7 O -0.223901 8 C 0.312330 9 O -0.223900 APT charges: 1 1 C -0.227421 2 C -0.227418 3 O -0.869032 4 H 0.204154 5 H 0.204154 6 C 1.146849 7 O -0.689065 8 C 1.146850 9 O -0.689063 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023268 2 C -0.023264 3 O -0.869032 6 C 1.146849 7 O -0.689065 8 C 1.146850 9 O -0.689063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5787 Z= 0.0001 Tot= 4.5787 N-N= 1.770214140766D+02 E-N=-3.014772411157D+02 KE=-2.375809243694D+01 Exact polarizability: 78.560 0.000 37.651 0.005 0.001 8.027 Approx polarizability: 71.446 0.000 28.181 0.004 0.001 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 --- -5.8203 -2.0176 -0.0008 0.0152 0.0333 2.6176 Low frequencies --- 155.7276 265.7723 382.7378 Diagonal vibrational polarizability: 11.9119490 7.3160074 5.1658720 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 -- 155.7276 265.7722 382.7378 Red. masses -- 15.8569 3.6762 13.5044 Frc consts -- 0.2266 0.1530 1.1655 IR Inten -- 1.0483 0.0000 23.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.27 -0.02 -0.21 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 -0.21 0.00 3 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 -0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 -0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 -0.31 0.47 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.14 -0.01 -0.19 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 0.47 0.00 4 5 6 A A A Frequencies -- 522.1694 597.9076 696.9696 Red. masses -- 6.3632 3.2318 11.6586 Frc consts -- 1.0222 0.6807 3.3368 IR Inten -- 12.1423 3.3014 0.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 2 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 0.00 3 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 4 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.00 5 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 0.00 6 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 7 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.14 0.00 8 6 -0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 0.00 9 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.14 0.00 7 8 9 A A A Frequencies -- 703.8509 761.3764 912.8891 Red. masses -- 3.6162 8.2796 1.5787 Frc consts -- 1.0555 2.8279 0.7751 IR Inten -- 0.0000 9.5018 116.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 2 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 3 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 9 8 0.00 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 976.9512 1051.8031 1086.4265 Red. masses -- 1.6991 2.3613 4.6334 Frc consts -- 0.9555 1.5391 3.2222 IR Inten -- 0.0000 22.6659 0.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.31 0.00 2 6 0.00 0.00 0.17 -0.04 0.13 0.00 -0.01 0.31 0.00 3 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 4 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.16 0.00 5 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.16 0.00 6 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 7 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 8 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.1333 1198.7519 1301.0162 Red. masses -- 1.2426 5.0739 2.4881 Frc consts -- 0.8829 4.2959 2.4813 IR Inten -- 19.1937 274.4461 0.3344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.06 0.06 0.00 -0.08 0.23 0.00 2 6 -0.01 -0.04 0.00 0.06 -0.06 0.00 -0.08 -0.23 0.00 3 8 0.00 0.11 0.00 0.35 0.00 0.00 0.01 0.00 0.00 4 1 0.51 -0.48 0.00 -0.39 0.43 0.00 0.57 -0.34 0.00 5 1 -0.51 -0.48 0.00 -0.39 -0.43 0.00 0.57 0.34 0.00 6 6 0.02 -0.01 0.00 -0.19 0.22 0.00 -0.03 0.08 0.00 7 8 0.02 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 8 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 -0.03 -0.08 0.00 9 8 -0.02 0.01 0.00 -0.06 0.01 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.7361 1771.8679 2113.1926 Red. masses -- 8.1996 8.1972 13.1809 Frc consts -- 9.2501 15.1628 34.6794 IR Inten -- 135.3371 3.7377 711.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.00 0.57 -0.03 0.00 -0.04 0.04 0.00 2 6 0.02 0.13 0.00 -0.57 -0.03 0.00 -0.04 -0.04 0.00 3 8 0.00 0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 -0.29 0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 5 1 0.29 0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 6 6 0.22 -0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 7 8 -0.02 0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 0.00 8 6 -0.22 -0.42 0.00 -0.03 -0.01 0.00 0.50 -0.31 0.00 9 8 0.02 0.03 0.00 0.00 0.01 0.00 -0.35 0.18 0.00 19 20 21 A A A Frequencies -- 2195.3985 3240.3865 3252.6681 Red. masses -- 12.8630 1.0817 1.0972 Frc consts -- 36.5274 6.6920 6.8391 IR Inten -- 50.3403 112.7513 107.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 2 6 -0.02 0.06 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 3 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 5 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 6 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.00736 728.040571010.04793 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 -0.00003 Z 0.00003 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30713 0.11897 0.08575 Rotational constants (GHZ): 6.39962 2.47890 1.78679 Zero-point vibrational energy 153539.1 (Joules/Mol) 36.69672 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.06 382.39 550.67 751.28 860.25 (Kelvin) 1002.78 1012.68 1095.45 1313.44 1405.61 1513.31 1563.12 1579.97 1724.73 1871.87 1990.89 2549.32 3040.41 3158.68 4662.19 4679.86 Zero-point correction= 0.058480 (Hartree/Particle) Thermal correction to Energy= 0.063633 Thermal correction to Enthalpy= 0.064577 Thermal correction to Gibbs Free Energy= 0.029330 Sum of electronic and zero-point Energies= -0.063344 Sum of electronic and thermal Energies= -0.058191 Sum of electronic and thermal Enthalpies= -0.057247 Sum of electronic and thermal Free Energies= -0.092494 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.930 18.001 74.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.153 12.039 7.696 Vibration 1 0.620 1.896 2.601 Vibration 2 0.672 1.736 1.624 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323044D-13 -13.490739 -31.063573 Total V=0 0.255927D+14 13.408115 30.873327 Vib (Bot) 0.519684D-26 -26.284261 -60.521747 Vib (Bot) 1 0.129988D+01 0.113905 0.262275 Vib (Bot) 2 0.728727D+00 -0.137435 -0.316456 Vib (Bot) 3 0.471495D+00 -0.326523 -0.751848 Vib (Bot) 4 0.308506D+00 -0.510736 -1.176013 Vib (Bot) 5 0.250275D+00 -0.601583 -1.385197 Vib (V=0) 0.411712D+01 0.614593 1.415153 Vib (V=0) 1 0.189273D+01 0.277089 0.638021 Vib (V=0) 2 0.138377D+01 0.141063 0.324809 Vib (V=0) 3 0.118725D+01 0.074541 0.171636 Vib (V=0) 4 0.108752D+01 0.036436 0.083897 Vib (V=0) 5 0.105914D+01 0.024953 0.057457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163014D+06 5.212225 12.001593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076411 -0.000070725 -0.000013766 2 6 0.000101577 0.000016907 0.000012599 3 8 0.000039568 -0.000013269 -0.000000717 4 1 0.000003174 -0.000004010 -0.000000088 5 1 0.000004722 0.000001512 0.000000297 6 6 -0.000154822 0.000046697 -0.000016310 7 8 0.000030476 -0.000052632 0.000004380 8 6 -0.000157346 0.000046757 0.000019088 9 8 0.000056239 0.000028763 -0.000005482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157346 RMS 0.000056124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089986 RMS 0.000030308 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 0.02073 0.02678 0.04406 Eigenvalues --- 0.05435 0.09038 0.09531 0.12226 0.16715 Eigenvalues --- 0.23840 0.29604 0.33003 0.36222 0.38114 Eigenvalues --- 0.39422 0.42070 0.51537 0.77584 1.19057 Eigenvalues --- 1.20347 Angle between quadratic step and forces= 37.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009210 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54863 0.00004 0.00000 0.00004 0.00004 2.54867 R2 2.06076 0.00001 0.00000 -0.00001 -0.00001 2.06075 R3 2.82948 0.00009 0.00000 0.00027 0.00027 2.82975 R4 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R5 2.82948 0.00009 0.00000 0.00026 0.00026 2.82975 R6 2.66321 -0.00004 0.00000 -0.00014 -0.00014 2.66307 R7 2.66322 -0.00004 0.00000 -0.00015 -0.00015 2.66307 R8 2.29891 -0.00006 0.00000 -0.00005 -0.00005 2.29886 R9 2.29891 -0.00006 0.00000 -0.00005 -0.00005 2.29886 A1 2.27532 0.00001 0.00000 0.00010 0.00010 2.27542 A2 1.88466 -0.00003 0.00000 -0.00008 -0.00008 1.88458 A3 2.12320 0.00001 0.00000 -0.00002 -0.00002 2.12318 A4 2.27532 0.00001 0.00000 0.00010 0.00010 2.27542 A5 1.88466 -0.00003 0.00000 -0.00008 -0.00008 1.88458 A6 2.12321 0.00001 0.00000 -0.00002 -0.00002 2.12318 A7 1.87640 0.00001 0.00000 0.00000 0.00000 1.87640 A8 1.88953 0.00003 0.00000 0.00008 0.00008 1.88961 A9 2.35109 -0.00004 0.00000 -0.00025 -0.00025 2.35084 A10 2.04257 0.00001 0.00000 0.00017 0.00017 2.04274 A11 1.88953 0.00003 0.00000 0.00008 0.00008 1.88961 A12 2.35110 -0.00004 0.00000 -0.00026 -0.00026 2.35084 A13 2.04256 0.00001 0.00000 0.00018 0.00018 2.04274 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D3 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D4 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D5 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D6 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D7 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D8 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D9 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D15 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D16 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.232758D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4973 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4973 -DE/DX = 0.0001 ! ! R6 R(3,6) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4093 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2165 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.2165 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 130.3662 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.9831 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.6507 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3663 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.983 -DE/DX = 0.0 ! ! A6 A(5,2,6) 121.6507 -DE/DX = 0.0 ! ! A7 A(6,3,8) 107.51 -DE/DX = 0.0 ! ! A8 A(2,6,3) 108.262 -DE/DX = 0.0 ! ! A9 A(2,6,7) 134.7075 -DE/DX = 0.0 ! ! A10 A(3,6,7) 117.0305 -DE/DX = 0.0 ! ! A11 A(1,8,3) 108.2619 -DE/DX = 0.0 ! ! A12 A(1,8,9) 134.7079 -DE/DX = 0.0 ! ! A13 A(3,8,9) 117.0302 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0005 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9966 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -179.9965 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0074 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) -0.0064 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -179.9984 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 179.9973 -DE/DX = 0.0 ! ! D8 D(4,1,8,9) 0.0052 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,6,3) 179.9973 -DE/DX = 0.0 ! ! D12 D(5,2,6,7) 0.0035 -DE/DX = 0.0 ! ! D13 D(8,3,6,2) 0.002 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -180.0029 -DE/DX = 0.0 ! ! D15 D(6,3,8,1) 0.0024 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 16:08:58 2016.