Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7732. 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. 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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 22-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleic anhydride_AM1_SE_2.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 -0.65583 1.28087 -0.00007 H -1.34145 2.11671 0.00002 C 0.65568 1.28087 0.00002 H 1.34122 2.11675 0.00022 C 1.13716 -0.16051 -0.00002 C -1.1371 -0.16054 -0.00007 O -0.00001 -0.99406 -0.00005 O -2.26352 -0.60787 0.00009 O 2.26361 -0.60777 0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.3115 estimate D2E/DX2 ! ! R3 R(1,6) 1.5196 estimate D2E/DX2 ! ! R4 R(3,4) 1.0811 estimate D2E/DX2 ! ! R5 R(3,5) 1.5197 estimate D2E/DX2 ! ! R6 R(5,7) 1.4099 estimate D2E/DX2 ! ! R7 R(5,9) 1.212 estimate D2E/DX2 ! ! R8 R(6,7) 1.4099 estimate D2E/DX2 ! ! R9 R(6,8) 1.212 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.3609 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.1751 estimate D2E/DX2 ! ! A3 A(3,1,6) 108.4639 estimate D2E/DX2 ! ! A4 A(1,3,4) 129.3563 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.4713 estimate D2E/DX2 ! ! A6 A(4,3,5) 122.1724 estimate D2E/DX2 ! ! A7 A(3,5,7) 107.7701 estimate D2E/DX2 ! ! A8 A(3,5,9) 130.1267 estimate D2E/DX2 ! ! A9 A(7,5,9) 122.1032 estimate D2E/DX2 ! ! A10 A(1,6,7) 107.7789 estimate D2E/DX2 ! ! A11 A(1,6,8) 130.1232 estimate D2E/DX2 ! ! A12 A(7,6,8) 122.0979 estimate D2E/DX2 ! ! A13 A(5,7,6) 107.5158 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9936 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9884 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0042 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9936 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -0.0039 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -0.0032 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 179.9864 estimate D2E/DX2 ! ! D9 D(1,3,5,7) -0.0039 estimate D2E/DX2 ! ! D10 D(1,3,5,9) -179.9996 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 179.9894 estimate D2E/DX2 ! ! D12 D(4,3,5,9) -0.0063 estimate D2E/DX2 ! ! D13 D(3,5,7,6) 0.0017 estimate D2E/DX2 ! ! D14 D(9,5,7,6) 179.9979 estimate D2E/DX2 ! ! D15 D(1,6,7,5) 0.0007 estimate D2E/DX2 ! ! D16 D(8,6,7,5) -179.99 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 -0.655825 1.280865 -0.000068 2 1 0 -1.341445 2.116711 0.000022 3 6 0 0.655682 1.280867 0.000019 4 1 0 1.341220 2.116755 0.000215 5 6 0 1.137161 -0.160514 -0.000022 6 6 0 -1.137099 -0.160535 -0.000068 7 8 0 -0.000008 -0.994062 -0.000049 8 8 0 -2.263517 -0.607867 0.000087 9 8 0 2.263614 -0.607766 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 C 1.311507 2.164983 0.000000 4 H 2.164925 2.682665 1.081051 0.000000 5 C 2.300516 3.365894 1.519671 2.286393 0.000000 6 C 1.519625 2.286396 2.300370 3.365727 2.274260 7 O 2.367570 3.387678 2.367537 3.387636 1.409949 8 O 2.480319 2.876377 3.476930 4.518594 3.429976 9 O 3.477075 4.518764 2.480399 2.876426 1.211995 6 7 8 9 6 C 0.000000 7 O 1.409873 0.000000 8 O 1.211992 2.296219 0.000000 9 O 3.429995 2.296347 4.527131 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 0.655825 -1.280865 -0.000068 2 1 0 1.341445 -2.116711 0.000022 3 6 0 -0.655682 -1.280867 0.000019 4 1 0 -1.341220 -2.116755 0.000215 5 6 0 -1.137161 0.160514 -0.000022 6 6 0 1.137099 0.160535 -0.000068 7 8 0 0.000008 0.994062 -0.000049 8 8 0 2.263517 0.607867 0.000087 9 8 0 -2.263614 0.607766 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6089131 2.4193829 1.7710420 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 176.8180402557 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) = -0.116850451129 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9951 ********************************************************************** 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 -- -1.56047 -1.46930 -1.40504 -1.29040 -0.98155 Alpha occ. eigenvalues -- -0.85081 -0.84723 -0.69554 -0.65864 -0.65767 Alpha occ. eigenvalues -- -0.61457 -0.57715 -0.56775 -0.56706 -0.48212 Alpha occ. eigenvalues -- -0.45064 -0.44718 -0.44348 Alpha virt. eigenvalues -- -0.05129 0.03375 0.03573 0.03751 0.06264 Alpha virt. eigenvalues -- 0.07912 0.12907 0.12949 0.13930 0.17757 Alpha virt. eigenvalues -- 0.20428 0.20821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165056 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.813331 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165078 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.813352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677883 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677908 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.241517 0.000000 0.000000 8 O 0.000000 6.222955 0.000000 9 O 0.000000 0.000000 6.222920 Mulliken charges: 1 1 C -0.165056 2 H 0.186669 3 C -0.165078 4 H 0.186648 5 C 0.322117 6 C 0.322092 7 O -0.241517 8 O -0.222955 9 O -0.222920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021613 3 C 0.021570 5 C 0.322117 6 C 0.322092 7 O -0.241517 8 O -0.222955 9 O -0.222920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -4.0456 Z= 0.0000 Tot= 4.0456 N-N= 1.768180402557D+02 E-N=-3.009607812042D+02 KE=-2.377578030169D+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 -0.044333358 -0.013146359 0.000003624 2 1 -0.007959152 0.003600104 -0.000004536 3 6 0.044367917 -0.013140752 0.000004034 4 1 0.007972579 0.003611821 -0.000004260 5 6 -0.008755054 0.024397112 0.000005299 6 6 0.008694924 0.024386762 0.000007639 7 8 0.000049531 -0.003220544 -0.000003955 8 8 0.000060761 -0.013249283 -0.000005473 9 8 -0.000098147 -0.013238861 -0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.044367917 RMS 0.015074833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049678133 RMS 0.010223693 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 --- 0.00759 0.00803 0.01096 0.01629 0.01872 Eigenvalues --- 0.02420 0.16000 0.16000 0.22697 0.24754 Eigenvalues --- 0.25000 0.25000 0.29316 0.30268 0.35865 Eigenvalues --- 0.35868 0.41780 0.42829 0.61435 0.99020 Eigenvalues --- 0.99021 RFO step: Lambda=-8.98804659D-03 EMin= 7.59313875D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03833334 RMS(Int)= 0.00106996 Iteration 2 RMS(Cart)= 0.00109055 RMS(Int)= 0.00002885 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00783 0.00000 0.02130 0.02130 2.06423 R2 2.47839 0.04968 0.00000 0.08053 0.08048 2.55887 R3 2.87167 -0.00986 0.00000 -0.02881 -0.02883 2.84284 R4 2.04289 0.00785 0.00000 0.02135 0.02135 2.06424 R5 2.87176 -0.00990 0.00000 -0.02894 -0.02896 2.84281 R6 2.66442 -0.00404 0.00000 -0.01378 -0.01374 2.65067 R7 2.29034 0.00479 0.00000 0.00480 0.00480 2.29514 R8 2.66427 -0.00400 0.00000 -0.01368 -0.01365 2.65063 R9 2.29033 0.00483 0.00000 0.00484 0.00484 2.29517 A1 2.25777 0.00755 0.00000 0.03039 0.03043 2.28820 A2 2.13236 -0.00035 0.00000 -0.01640 -0.01636 2.11600 A3 1.89305 -0.00720 0.00000 -0.01400 -0.01407 1.87899 A4 2.25769 0.00757 0.00000 0.03049 0.03052 2.28822 A5 1.89318 -0.00723 0.00000 -0.01414 -0.01421 1.87897 A6 2.13231 -0.00034 0.00000 -0.01635 -0.01631 2.11600 A7 1.88094 0.00387 0.00000 0.01169 0.01171 1.89265 A8 2.27114 0.01220 0.00000 0.04872 0.04871 2.31985 A9 2.13110 -0.01607 0.00000 -0.06041 -0.06042 2.07068 A10 1.88110 0.00383 0.00000 0.01153 0.01155 1.89264 A11 2.27108 0.01221 0.00000 0.04878 0.04877 2.31985 A12 2.13101 -0.01604 0.00000 -0.06031 -0.06032 2.07069 A13 1.87650 0.00673 0.00000 0.00492 0.00502 1.88152 D1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D2 3.14148 0.00000 0.00000 0.00014 0.00014 -3.14156 D3 -3.14139 0.00000 0.00000 -0.00017 -0.00018 -3.14157 D4 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00002 D5 -3.14148 0.00000 0.00000 -0.00021 -0.00021 3.14150 D6 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00007 D7 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D8 3.14136 0.00001 0.00000 0.00031 0.00032 -3.14151 D9 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D10 -3.14159 0.00000 0.00000 -0.00012 -0.00013 3.14147 D11 3.14141 0.00001 0.00000 0.00023 0.00023 -3.14155 D12 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D13 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00011 D14 3.14156 0.00000 0.00000 0.00009 0.00008 -3.14155 D15 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D16 -3.14142 -0.00001 0.00000 -0.00021 -0.00019 3.14157 Item Value Threshold Converged? Maximum Force 0.049678 0.000450 NO RMS Force 0.010224 0.000300 NO Maximum Displacement 0.101877 0.001800 NO RMS Displacement 0.038500 0.001200 NO Predicted change in Energy=-4.606336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677092 1.294271 0.000034 2 1 0 -1.395263 2.117341 -0.000001 3 6 0 0.677005 1.294319 0.000067 4 1 0 1.395131 2.117433 0.000100 5 6 0 1.133356 -0.139141 0.000064 6 6 0 -1.133368 -0.139234 0.000034 7 8 0 0.000013 -0.965600 -0.000044 8 8 0 -2.231769 -0.657550 -0.000058 9 8 0 2.231771 -0.657385 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092343 0.000000 3 C 1.354097 2.229721 0.000000 4 H 2.229732 2.790394 1.092347 0.000000 5 C 2.309198 3.389045 1.504348 2.271707 0.000000 6 C 1.504369 2.271721 2.309225 3.389078 2.266724 7 O 2.359129 3.383979 2.359141 3.383998 1.402676 8 O 2.495321 2.898234 3.502963 4.566720 3.404822 9 O 3.502919 4.566670 2.495284 2.898202 1.214534 6 7 8 9 6 C 0.000000 7 O 1.402652 0.000000 8 O 1.214551 2.252941 0.000000 9 O 3.404797 2.252940 4.463540 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 0.677019 -1.297267 0.000029 2 1 0 1.395152 -2.120370 -0.000007 3 6 0 -0.677077 -1.297251 0.000061 4 1 0 -1.395242 -2.120332 0.000094 5 6 0 -1.133362 0.136230 0.000058 6 6 0 1.133362 0.136217 0.000028 7 8 0 0.000020 0.962635 -0.000050 8 8 0 2.231787 0.654482 -0.000064 9 8 0 -2.231752 0.654525 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4591303 2.4642041 1.7837072 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 176.9859231949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000005 0.000020 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) = -0.121371802274 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.008146266 -0.002551821 0.000005745 2 1 0.001856543 -0.000980900 0.000000446 3 6 -0.008154749 -0.002546641 0.000006496 4 1 -0.001859331 -0.000982700 -0.000001322 5 6 0.000355689 0.012895815 -0.000015703 6 6 -0.000386892 0.012898561 -0.000016336 7 8 0.000008720 -0.008092018 0.000010285 8 8 -0.001899992 -0.005310893 0.000005001 9 8 0.001933745 -0.005329404 0.000005387 ------------------------------------------------------------------- Cartesian Forces: Max 0.012898561 RMS 0.004780673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008535275 RMS 0.002594454 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= -4.52D-03 DEPred=-4.61D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7059D-01 Trust test= 9.82D-01 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00726 0.00773 0.01112 0.01628 0.01912 Eigenvalues --- 0.02464 0.16000 0.16253 0.19906 0.22735 Eigenvalues --- 0.24782 0.25000 0.29313 0.29779 0.35866 Eigenvalues --- 0.36308 0.42847 0.43359 0.73813 0.98974 Eigenvalues --- 0.99021 RFO step: Lambda=-7.07689331D-04 EMin= 7.25810488D-03 Quartic linear search produced a step of 0.02071. Iteration 1 RMS(Cart)= 0.00865028 RMS(Int)= 0.00010164 Iteration 2 RMS(Cart)= 0.00011019 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06423 -0.00196 0.00044 -0.00437 -0.00392 2.06030 R2 2.55887 -0.00854 0.00167 -0.01010 -0.00843 2.55044 R3 2.84284 -0.00293 -0.00060 -0.01209 -0.01268 2.83016 R4 2.06424 -0.00196 0.00044 -0.00437 -0.00393 2.06031 R5 2.84281 -0.00291 -0.00060 -0.01205 -0.01265 2.83016 R6 2.65067 0.00304 -0.00028 0.00749 0.00721 2.65788 R7 2.29514 0.00402 0.00010 0.00441 0.00451 2.29965 R8 2.65063 0.00305 -0.00028 0.00752 0.00724 2.65787 R9 2.29517 0.00398 0.00010 0.00437 0.00447 2.29964 A1 2.28820 -0.00172 0.00063 -0.00528 -0.00465 2.28356 A2 2.11600 -0.00016 -0.00034 0.00196 0.00162 2.11762 A3 1.87899 0.00188 -0.00029 0.00332 0.00303 1.88201 A4 2.28822 -0.00172 0.00063 -0.00529 -0.00466 2.28356 A5 1.87897 0.00188 -0.00029 0.00333 0.00304 1.88201 A6 2.11600 -0.00016 -0.00034 0.00196 0.00162 2.11761 A7 1.89265 -0.00028 0.00024 0.00036 0.00060 1.89326 A8 2.31985 0.00472 0.00101 0.02155 0.02256 2.34241 A9 2.07068 -0.00445 -0.00125 -0.02191 -0.02317 2.04752 A10 1.89264 -0.00027 0.00024 0.00038 0.00062 1.89326 A11 2.31985 0.00472 0.00101 0.02153 0.02254 2.34239 A12 2.07069 -0.00445 -0.00125 -0.02191 -0.02316 2.04753 A13 1.88152 -0.00322 0.00010 -0.00739 -0.00729 1.87424 D1 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 3.14150 0.00000 0.00000 0.00033 0.00033 -3.14136 D6 0.00007 0.00000 0.00000 -0.00053 -0.00053 -0.00046 D7 -0.00008 0.00000 0.00000 0.00034 0.00033 0.00025 D8 -3.14151 0.00000 0.00001 -0.00052 -0.00052 3.14115 D9 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00023 D10 3.14147 0.00000 0.00000 0.00058 0.00059 -3.14113 D11 -3.14155 0.00000 0.00000 -0.00030 -0.00030 3.14134 D12 -0.00013 0.00000 0.00000 0.00057 0.00058 0.00045 D13 -0.00011 0.00001 0.00000 0.00050 0.00049 0.00039 D14 -3.14155 0.00000 0.00000 -0.00023 -0.00022 3.14142 D15 0.00012 -0.00001 0.00000 -0.00052 -0.00051 -0.00039 D16 3.14157 0.00000 0.00000 0.00021 0.00019 -3.14142 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.025823 0.001800 NO RMS Displacement 0.008676 0.001200 NO Predicted change in Energy=-3.553506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674868 1.295251 0.000005 2 1 0 -1.387848 2.120078 0.000103 3 6 0 0.674766 1.295296 0.000016 4 1 0 1.387692 2.120172 0.000150 5 6 0 1.133422 -0.130400 -0.000173 6 6 0 -1.133426 -0.130477 -0.000206 7 8 0 0.000023 -0.963237 0.000016 8 8 0 -2.223625 -0.671180 0.000095 9 8 0 2.223648 -0.671050 0.000168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090266 0.000000 3 C 1.349633 2.221405 0.000000 4 H 2.221406 2.775539 1.090268 0.000000 5 C 2.302692 3.379564 1.497656 2.264890 0.000000 6 C 1.497657 2.264890 2.302691 3.379564 2.266848 7 O 2.357169 3.381274 2.357169 3.381277 1.406488 8 O 2.503098 2.913700 3.502527 4.564346 3.400324 9 O 3.502532 4.564351 2.503109 2.913716 1.216921 6 7 8 9 6 C 0.000000 7 O 1.406483 0.000000 8 O 1.216919 2.242745 0.000000 9 O 3.400319 2.242740 4.447273 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 0.674821 -1.299780 -0.000002 2 1 0 1.387778 -2.124627 0.000096 3 6 0 -0.674812 -1.299786 0.000009 4 1 0 -1.387762 -2.124641 0.000143 5 6 0 -1.133426 0.125924 -0.000180 6 6 0 1.133421 0.125935 -0.000213 7 8 0 -0.000003 0.958727 0.000010 8 8 0 2.223635 0.666607 0.000089 9 8 0 -2.223637 0.666605 0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4164995 2.4795577 1.7884419 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 177.0646399776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000003 -0.000008 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) = -0.121783475940 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.001789908 -0.000044367 -0.000026580 2 1 0.000431114 0.000428072 0.000002779 3 6 -0.001787491 -0.000043589 -0.000023094 4 1 -0.000431975 0.000427076 0.000001685 5 6 0.003735326 0.001241051 0.000066704 6 6 -0.003735304 0.001245030 0.000067261 7 8 0.000001170 -0.002182119 -0.000041938 8 8 0.000651048 -0.000537285 -0.000023371 9 8 -0.000653797 -0.000533869 -0.000023446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735326 RMS 0.001281435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180643 RMS 0.000744816 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.12D-04 DEPred=-3.55D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 7.9144D-01 1.5820D-01 Trust test= 1.16D+00 RLast= 5.27D-02 DXMaxT set to 4.71D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00713 0.00760 0.01112 0.01632 0.01908 Eigenvalues --- 0.02460 0.14756 0.16000 0.17566 0.22731 Eigenvalues --- 0.25000 0.25702 0.29313 0.31473 0.35866 Eigenvalues --- 0.36679 0.42615 0.42834 0.71966 0.99021 Eigenvalues --- 1.00871 RFO step: Lambda=-6.26375675D-05 EMin= 7.12988522D-03 Quartic linear search produced a step of 0.18445. Iteration 1 RMS(Cart)= 0.00416754 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06030 0.00004 -0.00072 0.00104 0.00032 2.06062 R2 2.55044 -0.00104 -0.00156 0.00043 -0.00113 2.54931 R3 2.83016 0.00073 -0.00234 0.00336 0.00102 2.83118 R4 2.06031 0.00004 -0.00072 0.00104 0.00031 2.06062 R5 2.83016 0.00073 -0.00233 0.00335 0.00101 2.83117 R6 2.65788 0.00218 0.00133 0.00508 0.00641 2.66429 R7 2.29965 -0.00035 0.00083 -0.00081 0.00002 2.29967 R8 2.65787 0.00218 0.00134 0.00508 0.00642 2.66429 R9 2.29964 -0.00034 0.00083 -0.00080 0.00003 2.29967 A1 2.28356 -0.00103 -0.00086 -0.00471 -0.00557 2.27799 A2 2.11762 0.00022 0.00030 0.00263 0.00293 2.12054 A3 1.88201 0.00082 0.00056 0.00209 0.00265 1.88466 A4 2.28356 -0.00103 -0.00086 -0.00471 -0.00557 2.27799 A5 1.88201 0.00082 0.00056 0.00208 0.00264 1.88466 A6 2.11761 0.00022 0.00030 0.00263 0.00293 2.12054 A7 1.89326 -0.00091 0.00011 -0.00383 -0.00372 1.88954 A8 2.34241 0.00134 0.00416 0.00467 0.00883 2.35124 A9 2.04752 -0.00043 -0.00427 -0.00084 -0.00511 2.04240 A10 1.89326 -0.00091 0.00011 -0.00384 -0.00373 1.88953 A11 2.34239 0.00134 0.00416 0.00468 0.00884 2.35123 A12 2.04753 -0.00043 -0.00427 -0.00084 -0.00512 2.04241 A13 1.87424 0.00018 -0.00134 0.00350 0.00216 1.87639 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D3 -3.14158 0.00000 0.00000 -0.00006 -0.00007 3.14153 D4 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D5 -3.14136 -0.00001 0.00006 -0.00164 -0.00158 3.14025 D6 -0.00046 0.00002 -0.00010 0.00300 0.00291 0.00245 D7 0.00025 -0.00001 0.00006 -0.00160 -0.00153 -0.00128 D8 3.14115 0.00002 -0.00010 0.00304 0.00295 -3.13909 D9 -0.00023 0.00001 -0.00005 0.00155 0.00149 0.00126 D10 -3.14113 -0.00002 0.00011 -0.00307 -0.00298 3.13908 D11 3.14134 0.00001 -0.00005 0.00164 0.00158 -3.14026 D12 0.00045 -0.00002 0.00011 -0.00299 -0.00289 -0.00244 D13 0.00039 -0.00002 0.00009 -0.00253 -0.00243 -0.00204 D14 3.14142 0.00000 -0.00004 0.00121 0.00114 -3.14063 D15 -0.00039 0.00002 -0.00009 0.00254 0.00244 0.00205 D16 -3.14142 0.00000 0.00003 -0.00120 -0.00114 3.14062 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.010877 0.001800 NO RMS Displacement 0.004166 0.001200 NO Predicted change in Energy=-4.181847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674568 1.295537 0.000226 2 1 0 -1.383050 2.124450 -0.000316 3 6 0 0.674469 1.295582 0.000255 4 1 0 1.382897 2.124540 -0.000256 5 6 0 1.137054 -0.129408 0.001058 6 6 0 -1.137064 -0.129484 0.001030 7 8 0 0.000023 -0.963029 -0.000189 8 8 0 -2.223903 -0.676936 -0.000848 9 8 0 2.223925 -0.676798 -0.000786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090433 0.000000 3 C 1.349037 2.218199 0.000000 4 H 2.218199 2.765947 1.090433 0.000000 5 C 2.304874 3.380947 1.498193 2.267316 0.000000 6 C 1.498195 2.267318 2.304878 3.380951 2.274118 7 O 2.357158 3.383107 2.357159 3.383109 1.409882 8 O 2.508205 2.924859 3.505907 4.566977 3.405264 9 O 3.505905 4.566975 2.508206 2.924863 1.216933 6 7 8 9 6 C 0.000000 7 O 1.409880 0.000000 8 O 1.216933 2.242252 0.000000 9 O 3.405261 2.242247 4.447828 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 0.674518 -1.301394 -0.000100 2 1 0 1.382973 -2.130329 -0.000842 3 6 0 -0.674519 -1.301395 -0.000091 4 1 0 -1.382974 -2.130331 -0.000822 5 6 0 -1.137059 0.123609 0.001068 6 6 0 1.137059 0.123613 0.001073 7 8 0 -0.000001 0.957194 0.000049 8 8 0 2.223915 0.671031 -0.000651 9 8 0 -2.223913 0.671033 -0.000653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3940068 2.4771127 1.7854207 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 176.9840073460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000008 0.000001 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) = -0.121818794754 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 0.000376023 -0.000785811 0.000130445 2 1 0.000169016 0.000160184 -0.000009253 3 6 -0.000376660 -0.000785534 0.000127897 4 1 -0.000169125 0.000160223 -0.000009352 5 6 -0.000138669 -0.000356620 -0.000358957 6 6 0.000139049 -0.000354270 -0.000362040 7 8 -0.000000742 0.000877205 0.000227206 8 8 0.000983860 0.000542080 0.000127417 9 8 -0.000982754 0.000542541 0.000126637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983860 RMS 0.000454867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122740 RMS 0.000404753 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.53D-05 DEPred=-4.18D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 7.9144D-01 6.5601D-02 Trust test= 8.45D-01 RLast= 2.19D-02 DXMaxT set to 4.71D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00728 0.00756 0.01120 0.01636 0.01900 Eigenvalues --- 0.02453 0.11967 0.16000 0.18233 0.22728 Eigenvalues --- 0.25000 0.25378 0.29319 0.31995 0.35866 Eigenvalues --- 0.36814 0.42841 0.49921 0.73611 0.99021 Eigenvalues --- 1.05022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.15013771D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87043 0.12957 Iteration 1 RMS(Cart)= 0.00303198 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00001631 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00001 -0.00004 0.00018 0.00014 2.06076 R2 2.54931 -0.00093 0.00015 -0.00142 -0.00128 2.54803 R3 2.83118 -0.00071 -0.00013 -0.00180 -0.00193 2.82925 R4 2.06062 0.00001 -0.00004 0.00018 0.00014 2.06076 R5 2.83117 -0.00071 -0.00013 -0.00180 -0.00193 2.82925 R6 2.66429 -0.00085 -0.00083 0.00015 -0.00068 2.66361 R7 2.29967 -0.00112 0.00000 -0.00100 -0.00100 2.29867 R8 2.66429 -0.00085 -0.00083 0.00015 -0.00068 2.66361 R9 2.29967 -0.00112 0.00000 -0.00100 -0.00100 2.29867 A1 2.27799 -0.00022 0.00072 -0.00282 -0.00210 2.27589 A2 2.12054 0.00026 -0.00038 0.00223 0.00185 2.12239 A3 1.88466 -0.00004 -0.00034 0.00059 0.00025 1.88491 A4 2.27799 -0.00022 0.00072 -0.00282 -0.00210 2.27589 A5 1.88466 -0.00004 -0.00034 0.00059 0.00025 1.88491 A6 2.12054 0.00026 -0.00038 0.00223 0.00185 2.12239 A7 1.88954 0.00010 0.00048 -0.00072 -0.00027 1.88927 A8 2.35124 -0.00010 -0.00114 0.00234 0.00116 2.35239 A9 2.04240 0.00000 0.00066 -0.00157 -0.00095 2.04145 A10 1.88953 0.00010 0.00048 -0.00072 -0.00027 1.88927 A11 2.35123 -0.00010 -0.00115 0.00235 0.00116 2.35239 A12 2.04241 0.00000 0.00066 -0.00158 -0.00096 2.04145 A13 1.87639 -0.00012 -0.00028 0.00027 0.00000 1.87639 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14151 -0.00001 -0.00001 -0.00035 -0.00036 3.14131 D3 3.14153 0.00000 0.00001 0.00032 0.00034 -3.14132 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 3.14025 0.00007 0.00020 0.00601 0.00621 -3.13672 D6 0.00245 -0.00009 -0.00038 -0.01103 -0.01141 -0.00896 D7 -0.00128 0.00007 0.00020 0.00572 0.00592 0.00463 D8 -3.13909 -0.00010 -0.00038 -0.01132 -0.01171 3.13239 D9 0.00126 -0.00006 -0.00019 -0.00567 -0.00586 -0.00460 D10 3.13908 0.00010 0.00039 0.01129 0.01169 -3.13242 D11 -3.14026 -0.00007 -0.00020 -0.00599 -0.00619 3.13673 D12 -0.00244 0.00009 0.00037 0.01098 0.01136 0.00892 D13 -0.00204 0.00010 0.00031 0.00916 0.00947 0.00742 D14 -3.14063 -0.00002 -0.00015 -0.00439 -0.00452 3.13804 D15 0.00205 -0.00011 -0.00032 -0.00917 -0.00948 -0.00743 D16 3.14062 0.00002 0.00015 0.00443 0.00456 -3.13801 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.009173 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-8.549367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674231 1.294735 -0.000698 2 1 0 -1.381018 2.125189 0.001334 3 6 0 0.674131 1.294778 -0.000681 4 1 0 1.380865 2.125277 0.001373 5 6 0 1.136763 -0.129121 -0.003772 6 6 0 -1.136772 -0.129195 -0.003824 7 8 0 0.000022 -0.962517 0.000564 8 8 0 -2.222610 -0.677417 0.002906 9 8 0 2.222634 -0.677277 0.002971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090508 0.000000 3 C 1.348362 2.216580 0.000000 4 H 2.216579 2.761884 1.090507 0.000000 5 C 2.303708 3.379521 1.497173 2.267581 0.000000 6 C 1.497174 2.267582 2.303710 3.379522 2.273535 7 O 2.355803 3.382485 2.355803 3.382485 1.409520 8 O 2.507364 2.926240 3.504380 4.565100 3.403830 9 O 3.504379 4.565099 2.507365 2.926241 1.216404 6 7 8 9 6 C 0.000000 7 O 1.409520 0.000000 8 O 1.216404 2.240844 0.000000 9 O 3.403829 2.240842 4.445245 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 0.674181 -1.300757 0.000345 2 1 0 1.380942 -2.131232 0.003053 3 6 0 -0.674181 -1.300758 0.000341 4 1 0 -1.380942 -2.131232 0.003048 5 6 0 -1.136768 0.123153 -0.003896 6 6 0 1.136767 0.123155 -0.003912 7 8 0 0.000000 0.956517 -0.000208 8 8 0 2.222623 0.671348 0.002397 9 8 0 -2.222622 0.671349 0.002392 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3973666 2.4798034 1.7870870 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 177.0276898917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.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) = -0.121811444340 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 -0.000546301 0.000160113 -0.000471089 2 1 0.000030257 0.000066311 0.000033125 3 6 0.000545919 0.000160317 -0.000466827 4 1 -0.000030165 0.000066473 0.000033094 5 6 -0.000440335 -0.000423150 0.001302948 6 6 0.000440247 -0.000422298 0.001309665 7 8 -0.000000207 0.000242538 -0.000826215 8 8 -0.000299990 0.000074810 -0.000458433 9 8 0.000300574 0.000074885 -0.000456268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309665 RMS 0.000494782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394410 RMS 0.000207237 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 7.35D-06 DEPred=-8.55D-06 R=-8.60D-01 Trust test=-8.60D-01 RLast= 3.05D-02 DXMaxT set to 2.35D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00756 0.00981 0.01636 0.01889 0.02450 Eigenvalues --- 0.02980 0.07543 0.16000 0.17750 0.22727 Eigenvalues --- 0.24998 0.25141 0.29319 0.32083 0.35866 Eigenvalues --- 0.36764 0.42840 0.51704 0.72007 0.99021 Eigenvalues --- 1.01744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.97044604D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34761 0.64532 0.00707 Iteration 1 RMS(Cart)= 0.00256819 RMS(Int)= 0.00001405 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00003 -0.00009 0.00014 0.00004 2.06080 R2 2.54803 0.00039 0.00084 -0.00113 -0.00029 2.54774 R3 2.82925 0.00018 0.00125 -0.00167 -0.00041 2.82883 R4 2.06076 0.00003 -0.00009 0.00014 0.00004 2.06080 R5 2.82925 0.00018 0.00125 -0.00166 -0.00041 2.82883 R6 2.66361 -0.00009 0.00040 -0.00065 -0.00025 2.66336 R7 2.29867 0.00023 0.00065 -0.00089 -0.00024 2.29843 R8 2.66361 -0.00009 0.00040 -0.00065 -0.00025 2.66336 R9 2.29867 0.00023 0.00065 -0.00089 -0.00024 2.29843 A1 2.27589 -0.00002 0.00141 -0.00218 -0.00077 2.27511 A2 2.12239 0.00012 -0.00123 0.00197 0.00074 2.12313 A3 1.88491 -0.00010 -0.00018 0.00021 0.00003 1.88494 A4 2.27589 -0.00002 0.00141 -0.00219 -0.00078 2.27511 A5 1.88491 -0.00010 -0.00018 0.00022 0.00003 1.88494 A6 2.12239 0.00012 -0.00123 0.00197 0.00074 2.12313 A7 1.88927 0.00006 0.00020 -0.00022 -0.00002 1.88925 A8 2.35239 -0.00025 -0.00082 0.00093 0.00011 2.35250 A9 2.04145 0.00020 0.00066 -0.00067 -0.00002 2.04143 A10 1.88927 0.00006 0.00020 -0.00021 -0.00002 1.88925 A11 2.35239 -0.00025 -0.00082 0.00094 0.00011 2.35250 A12 2.04145 0.00020 0.00066 -0.00068 -0.00002 2.04143 A13 1.87639 0.00008 -0.00001 0.00002 0.00001 1.87640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14131 0.00002 0.00024 0.00009 0.00033 -3.14155 D3 -3.14132 -0.00002 -0.00022 -0.00010 -0.00032 3.14154 D4 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D5 -3.13672 -0.00026 -0.00404 -0.00161 -0.00566 3.14081 D6 -0.00896 0.00033 0.00742 0.00296 0.01039 0.00142 D7 0.00463 -0.00024 -0.00385 -0.00152 -0.00537 -0.00074 D8 3.13239 0.00035 0.00762 0.00305 0.01067 -3.14012 D9 -0.00460 0.00024 0.00382 0.00154 0.00536 0.00075 D10 -3.13242 -0.00035 -0.00760 -0.00304 -0.01065 3.14012 D11 3.13673 0.00025 0.00403 0.00162 0.00565 -3.14080 D12 0.00892 -0.00033 -0.00739 -0.00296 -0.01036 -0.00144 D13 0.00742 -0.00038 -0.00616 -0.00247 -0.00863 -0.00120 D14 3.13804 0.00008 0.00294 0.00120 0.00412 -3.14102 D15 -0.00743 0.00038 0.00617 0.00246 0.00863 0.00120 D16 -3.13801 -0.00008 -0.00296 -0.00119 -0.00415 3.14103 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000207 0.000300 YES Maximum Displacement 0.008345 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-1.343748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674153 1.294481 0.000152 2 1 0 -1.380312 2.125502 -0.000161 3 6 0 0.674053 1.294523 0.000170 4 1 0 1.380158 2.125589 -0.000123 5 6 0 1.136661 -0.129157 0.000635 6 6 0 -1.136671 -0.129230 0.000591 7 8 0 0.000022 -0.962481 -0.000121 8 8 0 -2.222386 -0.677457 -0.000520 9 8 0 2.222411 -0.677316 -0.000450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.348206 2.216064 0.000000 4 H 2.216064 2.760470 1.090530 0.000000 5 C 2.303431 3.379148 1.496955 2.267857 0.000000 6 C 1.496955 2.267857 2.303431 3.379148 2.273332 7 O 2.355502 3.382449 2.355502 3.382449 1.409390 8 O 2.507102 2.926716 3.504007 4.564580 3.403502 9 O 3.504007 4.564581 2.507102 2.926716 1.216277 6 7 8 9 6 C 0.000000 7 O 1.409389 0.000000 8 O 1.216277 2.240610 0.000000 9 O 3.403502 2.240610 4.444796 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 0.674103 -1.300567 0.000146 2 1 0 1.380236 -2.131610 -0.000167 3 6 0 -0.674103 -1.300567 0.000165 4 1 0 -1.380235 -2.131610 -0.000128 5 6 0 -1.136666 0.123129 0.000629 6 6 0 1.136666 0.123129 0.000586 7 8 0 0.000000 0.956417 -0.000126 8 8 0 2.222398 0.671322 -0.000526 9 8 0 -2.222398 0.671321 -0.000455 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3984714 2.4803440 1.7874470 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 177.0376177218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000008 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121822266772 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.000743895 0.000379437 0.000074281 2 1 -0.000021533 0.000021139 -0.000005216 3 6 0.000743796 0.000379597 0.000076265 4 1 0.000021686 0.000021299 -0.000005203 5 6 -0.000457851 -0.000367694 -0.000211255 6 6 0.000457644 -0.000367496 -0.000208340 7 8 0.000000049 0.000050576 0.000132973 8 8 -0.000585669 -0.000058457 0.000072799 9 8 0.000585773 -0.000058401 0.000073696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743895 RMS 0.000328250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727055 RMS 0.000214692 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= -1.08D-05 DEPred=-1.34D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.9572D-01 8.2174D-02 Trust test= 8.05D-01 RLast= 2.74D-02 DXMaxT set to 2.35D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00755 0.00986 0.01636 0.01890 0.02449 Eigenvalues --- 0.04408 0.10537 0.16000 0.16309 0.22727 Eigenvalues --- 0.25000 0.25267 0.29319 0.32656 0.35866 Eigenvalues --- 0.36611 0.42840 0.51851 0.81919 0.99021 Eigenvalues --- 1.14887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.24688911D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53632 0.14102 0.23896 0.08370 Iteration 1 RMS(Cart)= 0.00074599 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00003 -0.00009 0.00007 -0.00002 2.06078 R2 2.54774 0.00073 0.00064 0.00007 0.00071 2.54845 R3 2.82883 0.00037 0.00073 0.00029 0.00102 2.82986 R4 2.06080 0.00003 -0.00009 0.00007 -0.00002 2.06078 R5 2.82883 0.00037 0.00073 0.00029 0.00102 2.82986 R6 2.66336 0.00012 -0.00020 -0.00007 -0.00027 2.66309 R7 2.29843 0.00055 0.00043 -0.00007 0.00036 2.29879 R8 2.66336 0.00012 -0.00020 -0.00007 -0.00027 2.66309 R9 2.29843 0.00055 0.00043 -0.00007 0.00036 2.29879 A1 2.27511 0.00005 0.00150 -0.00087 0.00064 2.27575 A2 2.12313 0.00005 -0.00119 0.00087 -0.00031 2.12282 A3 1.88494 -0.00010 -0.00032 0.00000 -0.00032 1.88462 A4 2.27511 0.00005 0.00150 -0.00087 0.00064 2.27575 A5 1.88494 -0.00010 -0.00032 0.00000 -0.00032 1.88462 A6 2.12313 0.00005 -0.00119 0.00087 -0.00031 2.12282 A7 1.88925 0.00004 0.00041 -0.00010 0.00031 1.88955 A8 2.35250 -0.00026 -0.00116 -0.00048 -0.00163 2.35087 A9 2.04143 0.00022 0.00074 0.00058 0.00133 2.04276 A10 1.88925 0.00004 0.00041 -0.00010 0.00031 1.88955 A11 2.35250 -0.00026 -0.00117 -0.00047 -0.00163 2.35087 A12 2.04143 0.00022 0.00075 0.00058 0.00133 2.04276 A13 1.87640 0.00013 -0.00018 0.00022 0.00003 1.87643 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14159 D3 3.14154 0.00000 0.00005 0.00001 0.00006 -3.14159 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 3.14081 0.00004 0.00075 0.00002 0.00077 3.14158 D6 0.00142 -0.00005 -0.00138 -0.00002 -0.00139 0.00003 D7 -0.00074 0.00004 0.00071 0.00001 0.00072 -0.00002 D8 -3.14012 -0.00006 -0.00142 -0.00003 -0.00144 -3.14157 D9 0.00075 -0.00004 -0.00072 -0.00004 -0.00076 0.00000 D10 3.14012 0.00006 0.00142 0.00006 0.00148 -3.14159 D11 -3.14080 -0.00004 -0.00076 -0.00003 -0.00079 -3.14159 D12 -0.00144 0.00005 0.00138 0.00007 0.00145 0.00001 D13 -0.00120 0.00006 0.00115 0.00005 0.00120 -0.00001 D14 -3.14102 -0.00001 -0.00055 -0.00003 -0.00059 3.14158 D15 0.00120 -0.00006 -0.00115 -0.00004 -0.00118 0.00001 D16 3.14103 0.00001 0.00055 -0.00001 0.00054 3.14157 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-1.910064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674341 1.294641 0.000032 2 1 0 -1.381021 2.125205 0.000041 3 6 0 0.674240 1.294684 0.000055 4 1 0 1.380867 2.125293 0.000087 5 6 0 1.136557 -0.129659 0.000018 6 6 0 -1.136567 -0.129732 -0.000004 7 8 0 0.000021 -0.962880 -0.000023 8 8 0 -2.223172 -0.676619 -0.000054 9 8 0 2.223197 -0.676478 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.348581 2.216723 0.000000 4 H 2.216723 2.761888 1.090520 0.000000 5 C 2.303906 3.379736 1.497495 2.268149 0.000000 6 C 1.497495 2.268149 2.303906 3.379735 2.273124 7 O 2.356092 3.382832 2.356092 3.382832 1.409245 8 O 2.506939 2.925651 3.504430 4.565064 3.403960 9 O 3.504431 4.565065 2.506940 2.925653 1.216469 6 7 8 9 6 C 0.000000 7 O 1.409244 0.000000 8 O 1.216469 2.241548 0.000000 9 O 3.403960 2.241548 4.446369 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 0.674291 -1.300617 0.000026 2 1 0 1.380945 -2.131203 0.000035 3 6 0 -0.674290 -1.300617 0.000049 4 1 0 -1.380943 -2.131204 0.000081 5 6 0 -1.136562 0.123741 0.000012 6 6 0 1.136562 0.123742 -0.000009 7 8 0 0.000000 0.956926 -0.000029 8 8 0 2.223184 0.670594 -0.000060 9 8 0 -2.223185 0.670594 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994696 2.4789308 1.7867906 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 177.0216318371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000000 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.121824202907 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.000165497 -0.000022098 0.000002205 2 1 0.000025537 0.000011464 0.000000003 3 6 0.000165696 -0.000021961 -0.000001037 4 1 -0.000025516 0.000011461 -0.000000041 5 6 -0.000096767 0.000039596 0.000001087 6 6 0.000096309 0.000039951 -0.000004516 7 8 0.000000339 -0.000004192 0.000001119 8 8 -0.000060870 -0.000027206 0.000001516 9 8 0.000060770 -0.000027015 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165696 RMS 0.000057123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108224 RMS 0.000026167 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= -1.94D-06 DEPred=-1.91D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-03 DXNew= 3.9572D-01 1.5695D-02 Trust test= 1.01D+00 RLast= 5.23D-03 DXMaxT set to 2.35D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00756 0.00986 0.01636 0.01891 0.02449 Eigenvalues --- 0.04406 0.11113 0.16000 0.16644 0.22728 Eigenvalues --- 0.25000 0.25464 0.29319 0.33266 0.35866 Eigenvalues --- 0.36836 0.42840 0.51103 0.78312 0.99021 Eigenvalues --- 1.18103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.52638795D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10307 -0.05655 -0.01434 -0.02573 -0.00644 Iteration 1 RMS(Cart)= 0.00008948 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00001 0.00001 -0.00003 -0.00002 2.06076 R2 2.54845 0.00011 0.00001 0.00016 0.00017 2.54862 R3 2.82986 -0.00002 0.00003 -0.00011 -0.00008 2.82977 R4 2.06078 -0.00001 0.00001 -0.00003 -0.00002 2.06076 R5 2.82986 -0.00002 0.00003 -0.00011 -0.00008 2.82977 R6 2.66309 0.00000 -0.00002 0.00000 -0.00002 2.66307 R7 2.29879 0.00007 -0.00001 0.00006 0.00005 2.29885 R8 2.66309 0.00000 -0.00002 0.00000 -0.00002 2.66306 R9 2.29879 0.00007 -0.00001 0.00006 0.00005 2.29885 A1 2.27575 -0.00002 -0.00007 -0.00016 -0.00023 2.27552 A2 2.12282 0.00004 0.00008 0.00018 0.00026 2.12308 A3 1.88462 -0.00002 -0.00001 -0.00003 -0.00003 1.88459 A4 2.27575 -0.00002 -0.00007 -0.00016 -0.00023 2.27552 A5 1.88462 -0.00002 -0.00001 -0.00003 -0.00003 1.88459 A6 2.12282 0.00004 0.00008 0.00018 0.00026 2.12308 A7 1.88955 0.00001 0.00000 0.00004 0.00004 1.88959 A8 2.35087 -0.00001 -0.00007 0.00003 -0.00004 2.35083 A9 2.04276 0.00000 0.00007 -0.00008 0.00000 2.04276 A10 1.88955 0.00001 0.00000 0.00004 0.00004 1.88959 A11 2.35087 -0.00001 -0.00007 0.00003 -0.00004 2.35083 A12 2.04276 0.00000 0.00007 -0.00008 0.00000 2.04276 A13 1.87643 0.00001 0.00002 -0.00003 -0.00001 1.87642 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D4 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D5 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D6 0.00003 0.00000 -0.00001 -0.00010 -0.00011 -0.00008 D7 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00004 D8 -3.14157 0.00000 -0.00001 -0.00007 -0.00008 3.14154 D9 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00004 D10 -3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14155 D11 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D12 0.00001 0.00000 0.00001 -0.00010 -0.00008 -0.00007 D13 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 D14 3.14158 0.00000 -0.00001 0.00007 0.00007 -3.14154 D15 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D16 3.14157 0.00000 0.00000 0.00007 0.00008 -3.14154 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.906617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3486 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4975 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4975 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4092 -DE/DX = 0.0 ! ! R7 R(5,9) 1.2165 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.2165 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 130.3908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6286 -DE/DX = 0.0 ! ! A3 A(3,1,6) 107.9807 -DE/DX = 0.0 ! ! A4 A(1,3,4) 130.3907 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.9807 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.6286 -DE/DX = 0.0 ! ! A7 A(3,5,7) 108.2635 -DE/DX = 0.0 ! ! A8 A(3,5,9) 134.695 -DE/DX = 0.0 ! ! A9 A(7,5,9) 117.0415 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.2635 -DE/DX = 0.0 ! ! A11 A(1,6,8) 134.6949 -DE/DX = 0.0 ! ! A12 A(7,6,8) 117.0416 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.5116 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0004 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0002 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -180.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0017 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.001 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0014 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) 180.0001 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -179.9998 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) -0.0004 -DE/DX = 0.0 ! ! D14 D(9,5,7,6) -180.0007 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0008 -DE/DX = 0.0 ! ! D16 D(8,6,7,5) -180.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674341 1.294641 0.000032 2 1 0 -1.381021 2.125205 0.000041 3 6 0 0.674240 1.294684 0.000055 4 1 0 1.380867 2.125293 0.000087 5 6 0 1.136557 -0.129659 0.000018 6 6 0 -1.136567 -0.129732 -0.000004 7 8 0 0.000021 -0.962880 -0.000023 8 8 0 -2.223172 -0.676619 -0.000054 9 8 0 2.223197 -0.676478 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.348581 2.216723 0.000000 4 H 2.216723 2.761888 1.090520 0.000000 5 C 2.303906 3.379736 1.497495 2.268149 0.000000 6 C 1.497495 2.268149 2.303906 3.379735 2.273124 7 O 2.356092 3.382832 2.356092 3.382832 1.409245 8 O 2.506939 2.925651 3.504430 4.565064 3.403960 9 O 3.504431 4.565065 2.506940 2.925653 1.216469 6 7 8 9 6 C 0.000000 7 O 1.409244 0.000000 8 O 1.216469 2.241548 0.000000 9 O 3.403960 2.241548 4.446369 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 0.674291 -1.300617 0.000026 2 1 0 1.380945 -2.131203 0.000035 3 6 0 -0.674290 -1.300617 0.000049 4 1 0 -1.380943 -2.131204 0.000081 5 6 0 -1.136562 0.123741 0.000012 6 6 0 1.136562 0.123742 -0.000009 7 8 0 0.000000 0.956926 -0.000029 8 8 0 2.223184 0.670594 -0.000060 9 8 0 -2.223185 0.670594 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994696 2.4789308 1.7867906 ********************************************************************** 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 -- -1.56145 -1.46446 -1.39469 -1.28149 -0.99104 Alpha occ. eigenvalues -- -0.85099 -0.84153 -0.69441 -0.65605 -0.65402 Alpha occ. eigenvalues -- -0.61332 -0.57423 -0.56927 -0.56434 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05947 0.03456 0.03505 0.04415 0.06285 Alpha virt. eigenvalues -- 0.08130 0.11910 0.12558 0.13333 0.17668 Alpha virt. eigenvalues -- 0.20776 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153103 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809180 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687673 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.252280 0.000000 0.000000 8 O 0.000000 6.223904 0.000000 9 O 0.000000 0.000000 6.223904 Mulliken charges: 1 1 C -0.153103 2 H 0.190820 3 C -0.153103 4 H 0.190820 5 C 0.312327 6 C 0.312327 7 O -0.252280 8 O -0.223904 9 O -0.223904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037717 3 C 0.037717 5 C 0.312327 6 C 0.312327 7 O -0.252280 8 O -0.223904 9 O -0.223904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5770 Z= 0.0002 Tot= 4.5770 N-N= 1.770216318371D+02 E-N=-3.014772023598D+02 KE=-2.375824981242D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RAM1|ZDO|C4H2O3|AL1913|22-Oct-2015 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.6743407726,1.294641028,0.0000319255|H,-1.3810207 01,2.1252049975,0.0000407705|C,0.6742402298,1.2946838928,0.0000549924| H,1.3808670081,2.1252930943,0.0000867352|C,1.1365574286,-0.1296593729, 0.0000180449|C,-1.1365665701,-0.1297319909,-0.0000035957|O,0.000021482 8,-0.9628804678,-0.0000228785|O,-2.2231720984,-0.6766187425,-0.0000541 46|O,2.2231969928,-0.6764784384,0.0000211518||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.1218242|RMSD=2.663e-009|RMSF=5.712e-005|Dipole=-0.000 0551,1.8007326,0.0000619|PG=C01 [X(C4H2O3)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 10:29:04 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6743407726,1.294641028,0.0000319255 H,0,-1.381020701,2.1252049975,0.0000407705 C,0,0.6742402298,1.2946838928,0.0000549924 H,0,1.3808670081,2.1252930943,0.0000867352 C,0,1.1365574286,-0.1296593729,0.0000180449 C,0,-1.1365665701,-0.1297319909,-0.0000035957 O,0,0.0000214828,-0.9628804678,-0.0000228785 O,0,-2.2231720984,-0.6766187425,-0.000054146 O,0,2.2231969928,-0.6764784384,0.0000211518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3486 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4975 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.6286 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 107.9807 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 130.3907 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 107.9807 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.6286 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 108.2635 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 134.695 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 117.0415 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 108.2635 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 134.6949 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.0416 calculate D2E/DX2 analytically ! ! A13 A(5,7,6) 107.5116 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.9993 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0017 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -0.001 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -179.9986 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,9) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,6) -0.0004 calculate D2E/DX2 analytically ! ! D14 D(9,5,7,6) 179.9993 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,5) 0.0008 calculate D2E/DX2 analytically ! ! D16 D(8,6,7,5) 179.9989 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 -0.674341 1.294641 0.000032 2 1 0 -1.381021 2.125205 0.000041 3 6 0 0.674240 1.294684 0.000055 4 1 0 1.380867 2.125293 0.000087 5 6 0 1.136557 -0.129659 0.000018 6 6 0 -1.136567 -0.129732 -0.000004 7 8 0 0.000021 -0.962880 -0.000023 8 8 0 -2.223172 -0.676619 -0.000054 9 8 0 2.223197 -0.676478 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.348581 2.216723 0.000000 4 H 2.216723 2.761888 1.090520 0.000000 5 C 2.303906 3.379736 1.497495 2.268149 0.000000 6 C 1.497495 2.268149 2.303906 3.379735 2.273124 7 O 2.356092 3.382832 2.356092 3.382832 1.409245 8 O 2.506939 2.925651 3.504430 4.565064 3.403960 9 O 3.504431 4.565065 2.506940 2.925653 1.216469 6 7 8 9 6 C 0.000000 7 O 1.409244 0.000000 8 O 1.216469 2.241548 0.000000 9 O 3.403960 2.241548 4.446369 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 0.674291 -1.300617 0.000026 2 1 0 1.380945 -2.131203 0.000035 3 6 0 -0.674290 -1.300617 0.000049 4 1 0 -1.380943 -2.131204 0.000081 5 6 0 -1.136562 0.123741 0.000012 6 6 0 1.136562 0.123742 -0.000009 7 8 0 0.000000 0.956926 -0.000029 8 8 0 2.223184 0.670594 -0.000060 9 8 0 -2.223185 0.670594 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994696 2.4789308 1.7867906 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 177.0216318371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE_2.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) = -0.121824202907 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.00D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.65D-03 Max=6.13D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.64D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.66D-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=4.34D-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 -- -1.56145 -1.46446 -1.39469 -1.28149 -0.99104 Alpha occ. eigenvalues -- -0.85099 -0.84153 -0.69441 -0.65605 -0.65402 Alpha occ. eigenvalues -- -0.61332 -0.57423 -0.56927 -0.56434 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05947 0.03456 0.03505 0.04415 0.06285 Alpha virt. eigenvalues -- 0.08130 0.11910 0.12558 0.13333 0.17668 Alpha virt. eigenvalues -- 0.20776 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153103 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809180 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687673 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.252280 0.000000 0.000000 8 O 0.000000 6.223904 0.000000 9 O 0.000000 0.000000 6.223904 Mulliken charges: 1 1 C -0.153103 2 H 0.190820 3 C -0.153103 4 H 0.190820 5 C 0.312327 6 C 0.312327 7 O -0.252280 8 O -0.223904 9 O -0.223904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037717 3 C 0.037717 5 C 0.312327 6 C 0.312327 7 O -0.252280 8 O -0.223904 9 O -0.223904 APT charges: 1 1 C -0.227414 2 H 0.204157 3 C -0.227414 4 H 0.204157 5 C 1.147038 6 C 1.147037 7 O -0.869199 8 O -0.689177 9 O -0.689177 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023257 3 C -0.023258 5 C 1.147038 6 C 1.147037 7 O -0.869199 8 O -0.689177 9 O -0.689177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5770 Z= 0.0002 Tot= 4.5770 N-N= 1.770216318371D+02 E-N=-3.014772023584D+02 KE=-2.375824981255D+01 Exact polarizability: 78.552 0.000 37.649 -0.001 -0.001 8.027 Approx polarizability: 71.437 0.000 28.178 -0.001 -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 --- -3.9137 -3.3589 -1.5613 -0.0008 0.0200 0.0658 Low frequencies --- 155.5065 265.5965 382.6062 Diagonal vibrational polarizability: 11.9086447 7.3246940 5.1714998 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 -- 155.5065 265.5965 382.6062 Red. masses -- 15.8566 3.6779 13.5035 Frc consts -- 0.2259 0.1529 1.1647 IR Inten -- 1.0504 0.0000 23.8422 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 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 0.25 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 0.25 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 0.19 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 0.72 0.00 0.00 0.00 0.00 0.30 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 -0.47 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 -- 522.0490 597.8211 696.9482 Red. masses -- 6.3640 3.2339 11.6600 Frc consts -- 1.0219 0.6809 3.3370 IR Inten -- 12.1295 3.3093 0.0835 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 1 -0.39 -0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 0.00 3 6 -0.14 0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 4 1 -0.39 0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.00 5 6 0.15 0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 0.00 6 6 0.15 -0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 7 8 0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 8 8 -0.09 0.25 0.00 0.00 0.00 0.07 0.37 0.14 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 -- 703.7954 761.3106 912.9742 Red. masses -- 3.6162 8.2795 1.5781 Frc consts -- 1.0553 2.8273 0.7750 IR Inten -- 0.0000 9.4832 116.2537 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 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 3 6 0.00 0.00 -0.10 0.37 0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 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 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 8 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 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 -- 976.9915 1051.6692 1086.1168 Red. masses -- 1.6988 2.3621 4.7167 Frc consts -- 0.9554 1.5393 3.2783 IR Inten -- 0.0000 22.5246 0.8060 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 0.32 0.00 2 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 3 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.32 0.00 4 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 5 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 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 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 8 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -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 -- 1098.1234 1198.9645 1300.6893 Red. masses -- 1.2368 5.0924 2.4826 Frc consts -- 0.8787 4.3130 2.4746 IR Inten -- 19.1177 274.5449 0.3443 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 1 0.52 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 3 6 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 4 1 -0.52 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 5 6 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 6 6 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 7 8 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 8 8 -0.02 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 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 -- 1383.7071 1772.1435 2113.3663 Red. masses -- 8.2012 8.1925 13.1812 Frc consts -- 9.2516 15.1589 34.6860 IR Inten -- 135.5388 3.7342 711.6914 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 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 3 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 4 1 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 5 6 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 6 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 7 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 8 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 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 -- 2195.6125 3240.2942 3252.5851 Red. masses -- 12.8637 1.0817 1.0972 Frc consts -- 36.5364 6.6916 6.8389 IR Inten -- 50.3374 112.8373 107.6883 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 1 -0.07 0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 0.00 3 6 0.02 0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 0.00 4 1 0.07 0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 0.00 5 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.32 0.16 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 -- 282.01419 728.032111010.04630 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00003 Z -0.00002 -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): 6.39947 2.47893 1.78679 Zero-point vibrational energy 153533.9 (Joules/Mol) 36.69549 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.74 382.13 550.48 751.11 860.13 (Kelvin) 1002.75 1012.60 1095.35 1313.56 1405.67 1513.12 1562.68 1579.95 1725.04 1871.40 1990.84 2549.72 3040.66 3158.99 4662.05 4679.74 Zero-point correction= 0.058478 (Hartree/Particle) Thermal correction to Energy= 0.063632 Thermal correction to Enthalpy= 0.064576 Thermal correction to Gibbs Free Energy= 0.029326 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058192 Sum of electronic and thermal Enthalpies= -0.057248 Sum of electronic and thermal Free Energies= -0.092498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.930 18.003 74.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.830 Vibrational 38.152 12.041 7.701 Vibration 1 0.620 1.897 2.604 Vibration 2 0.671 1.736 1.625 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.324204D-13 -13.489182 -31.059989 Total V=0 0.256312D+14 13.408769 30.874832 Vib (Bot) 0.521547D-26 -26.282707 -60.518168 Vib (Bot) 1 0.130182D+01 0.114550 0.263762 Vib (Bot) 2 0.729273D+00 -0.137110 -0.315707 Vib (Bot) 3 0.471700D+00 -0.326334 -0.751411 Vib (Bot) 4 0.308612D+00 -0.510588 -1.175672 Vib (Bot) 5 0.250333D+00 -0.601482 -1.384963 Vib (V=0) 0.412330D+01 0.615244 1.416653 Vib (V=0) 1 0.189454D+01 0.277503 0.638974 Vib (V=0) 2 0.138422D+01 0.141204 0.325135 Vib (V=0) 3 0.118739D+01 0.074592 0.171755 Vib (V=0) 4 0.108757D+01 0.036458 0.083948 Vib (V=0) 5 0.105917D+01 0.024964 0.057482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163015D+06 5.212228 12.001598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165496 -0.000022098 0.000002205 2 1 0.000025537 0.000011464 0.000000003 3 6 0.000165696 -0.000021961 -0.000001037 4 1 -0.000025516 0.000011462 -0.000000041 5 6 -0.000096768 0.000039596 0.000001087 6 6 0.000096309 0.000039951 -0.000004516 7 8 0.000000339 -0.000004193 0.000001119 8 8 -0.000060869 -0.000027205 0.000001516 9 8 0.000060770 -0.000027015 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165696 RMS 0.000057123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108224 RMS 0.000026167 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 0.04407 Eigenvalues --- 0.05435 0.09036 0.09530 0.12227 0.16715 Eigenvalues --- 0.23835 0.29597 0.32987 0.36218 0.38109 Eigenvalues --- 0.39426 0.42057 0.51538 0.77603 1.19088 Eigenvalues --- 1.20378 Angle between quadratic step and forces= 49.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012637 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06075 R2 2.54845 0.00011 0.00000 0.00022 0.00022 2.54867 R3 2.82986 -0.00002 0.00000 -0.00011 -0.00011 2.82975 R4 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06075 R5 2.82986 -0.00002 0.00000 -0.00011 -0.00011 2.82975 R6 2.66309 0.00000 0.00000 -0.00002 -0.00002 2.66307 R7 2.29879 0.00007 0.00000 0.00007 0.00007 2.29886 R8 2.66309 0.00000 0.00000 -0.00001 -0.00001 2.66307 R9 2.29879 0.00007 0.00000 0.00007 0.00007 2.29886 A1 2.27575 -0.00002 0.00000 -0.00032 -0.00032 2.27542 A2 2.12282 0.00004 0.00000 0.00036 0.00036 2.12318 A3 1.88462 -0.00002 0.00000 -0.00004 -0.00004 1.88458 A4 2.27575 -0.00002 0.00000 -0.00032 -0.00032 2.27542 A5 1.88462 -0.00002 0.00000 -0.00004 -0.00004 1.88458 A6 2.12282 0.00004 0.00000 0.00036 0.00036 2.12318 A7 1.88955 0.00001 0.00000 0.00005 0.00005 1.88961 A8 2.35087 -0.00001 0.00000 -0.00003 -0.00003 2.35084 A9 2.04276 0.00000 0.00000 -0.00002 -0.00002 2.04274 A10 1.88955 0.00001 0.00000 0.00005 0.00005 1.88961 A11 2.35087 -0.00001 0.00000 -0.00003 -0.00003 2.35084 A12 2.04276 0.00000 0.00000 -0.00002 -0.00002 2.04274 A13 1.87643 0.00001 0.00000 -0.00003 -0.00003 1.87640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D6 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.986516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3486 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4975 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4975 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4092 -DE/DX = 0.0 ! ! R7 R(5,9) 1.2165 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.2165 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 130.3908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6286 -DE/DX = 0.0 ! ! A3 A(3,1,6) 107.9807 -DE/DX = 0.0 ! ! A4 A(1,3,4) 130.3907 -DE/DX = 0.0 ! ! A5 A(1,3,5) 107.9807 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.6286 -DE/DX = 0.0 ! ! A7 A(3,5,7) 108.2635 -DE/DX = 0.0 ! ! A8 A(3,5,9) 134.695 -DE/DX = 0.0 ! ! A9 A(7,5,9) 117.0415 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.2635 -DE/DX = 0.0 ! ! A11 A(1,6,8) 134.6949 -DE/DX = 0.0 ! ! A12 A(7,6,8) 117.0416 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.5116 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0004 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.9998 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9993 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0017 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.001 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -179.9986 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -179.9999 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 180.0002 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) -0.0004 -DE/DX = 0.0 ! ! D14 D(9,5,7,6) 179.9993 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0008 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 10:29:09 2015.