Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 04-Nov-2014 ****************************************** %chk=H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 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=1/1,2,3; 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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4476 0.00095 0.54875 H -0.91493 0.00134 1.47673 H -2.5176 0.00138 0.54818 C -0.77171 -0.0001 -0.62588 H -1.30439 -0.00049 -1.55386 C 0.76829 -0.00072 -0.62507 H 1.30194 -0.00155 -1.55249 C 1.44992 -0.00023 0.54623 H 0.92186 -0.0121 1.47678 H 2.51983 0.01206 0.54047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.7866 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.2134 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.2134 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.7866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447604 0.000948 0.548746 2 1 0 -0.914927 0.001340 1.476730 3 1 0 -2.517604 0.001384 0.548184 4 6 0 -0.771714 -0.000098 -0.625877 5 1 0 -1.304391 -0.000490 -1.553861 6 6 0 0.768286 -0.000725 -0.625069 7 1 0 1.301936 -0.001551 -1.552494 8 6 0 1.449915 -0.000233 0.546233 9 1 0 0.921855 -0.012100 1.476776 10 1 0 2.519829 0.012063 0.540472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544749 1.836831 3.562631 2.699902 3.760462 10 H 3.967457 3.560090 5.037450 3.492101 4.360166 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053040 1.070000 0.000000 10 H 2.103938 2.421561 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447604 -0.548746 0.000948 2 1 0 -0.914927 -1.476730 0.001340 3 1 0 -2.517604 -0.548184 0.001384 4 6 0 -0.771714 0.625877 -0.000098 5 1 0 -1.304391 1.553861 -0.000490 6 6 0 0.768286 0.625069 -0.000725 7 1 0 1.301936 1.552494 -0.001551 8 6 0 1.449915 -0.546233 -0.000233 9 1 0 0.921855 -1.476776 -0.012100 10 1 0 2.519829 -0.540472 0.012063 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1265300 6.1247649 4.6392147 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0900957560 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.633007902982E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45732 -0.44315 -0.42839 Alpha occ. eigenvalues -- -0.34549 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17279 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872966 0.000000 0.000000 0.000000 8 C 0.000000 4.217990 0.000000 0.000000 9 H 0.000000 0.000000 0.884906 0.000000 10 H 0.000000 0.000000 0.000000 0.885791 Mulliken charges: 1 1 C -0.217757 2 H 0.115345 3 H 0.114027 4 C -0.138646 5 H 0.127787 6 C -0.139103 7 H 0.127034 8 C -0.217990 9 H 0.115094 10 H 0.114209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011615 4 C -0.010859 6 C -0.012069 8 C 0.011313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0040 Z= -0.0008 Tot= 0.0045 N-N= 7.009009575600D+01 E-N=-1.118820036922D+02 KE=-1.339261117588D+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 0.023116523 -0.000022828 -0.045559197 2 1 0.000473498 0.000035255 0.020546976 3 1 -0.019255267 0.000030927 0.004718762 4 6 0.057732323 -0.000324614 0.040306234 5 1 -0.001733859 0.000000468 -0.019560806 6 6 -0.056797227 0.000082044 0.039440863 7 1 0.001598290 0.000288765 -0.019925576 8 6 -0.024008811 -0.000062843 -0.045145124 9 1 -0.000381868 0.000112594 0.020582521 10 1 0.019256398 -0.000139768 0.004595347 ------------------------------------------------------------------- Cartesian Forces: Max 0.057732323 RMS 0.024069507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060333556 RMS 0.016236693 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80021923D-02 EMin= 2.36824130D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12208123 RMS(Int)= 0.00587515 Iteration 2 RMS(Cart)= 0.00814104 RMS(Int)= 0.00002660 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.04348 0.04348 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06837 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04293 0.04293 2.06494 R5 2.91018 -0.06033 0.00000 -0.18569 -0.18569 2.72449 R6 2.02201 0.01807 0.00000 0.04351 0.04351 2.06551 R7 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R8 2.02201 0.01809 0.00000 0.04355 0.04355 2.06556 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06831 A1 2.09241 -0.00980 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05152 0.05152 2.14987 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09117 A4 2.09836 -0.00331 0.00000 -0.00255 -0.00255 2.09581 A5 2.09241 0.02328 0.00000 0.09047 0.09047 2.18288 A6 2.09241 -0.01996 0.00000 -0.08791 -0.08792 2.00450 A7 2.09241 -0.01977 0.00000 -0.08756 -0.08756 2.00485 A8 2.09836 0.02225 0.00000 0.08646 0.08646 2.18482 A9 2.09241 -0.00248 0.00000 0.00110 0.00110 2.09351 A10 2.09836 0.01008 0.00000 0.05168 0.05168 2.15004 A11 2.09241 -0.00029 0.00000 -0.00147 -0.00147 2.09094 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04221 D1 3.14159 0.00004 0.00000 0.00087 0.00088 -3.14072 D2 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00020 D3 0.00000 0.00001 0.00000 0.00022 0.00023 0.00023 D4 3.14159 -0.00004 0.00000 -0.00084 -0.00085 3.14074 D5 3.14159 0.00005 0.00000 0.00141 0.00141 -3.14018 D6 0.00000 0.00007 0.00000 0.00196 0.00194 0.00194 D7 0.00000 0.00000 0.00000 0.00036 0.00038 0.00038 D8 3.14159 0.00003 0.00000 0.00090 0.00091 -3.14068 D9 0.01373 -0.00023 0.00000 -0.00404 -0.00405 0.00968 D10 -3.12786 -0.00030 0.00000 -0.00538 -0.00539 -3.13325 D11 -3.12786 -0.00020 0.00000 -0.00350 -0.00349 -3.13136 D12 0.01373 -0.00028 0.00000 -0.00484 -0.00483 0.00889 Item Value Threshold Converged? Maximum Force 0.060334 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.318996 0.001800 NO RMS Displacement 0.126123 0.001200 NO Predicted change in Energy=-1.524420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489367 0.000523 0.532642 2 1 0 -1.083732 0.001735 1.547592 3 1 0 -2.579357 0.000714 0.433029 4 6 0 -0.721538 -0.000437 -0.562432 5 1 0 -1.181306 -0.000810 -1.553715 6 6 0 0.720199 0.000217 -0.563262 7 1 0 1.179302 0.000638 -1.555190 8 6 0 1.491364 -0.000247 0.529368 9 1 0 1.089060 -0.010039 1.545640 10 1 0 2.580956 0.008244 0.426167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093007 0.000000 3 H 1.094533 1.865247 0.000000 4 C 1.337441 2.140885 2.107708 0.000000 5 H 2.108979 3.102843 2.429342 1.092717 0.000000 6 C 2.466412 2.776666 3.446689 1.441738 2.143996 7 H 3.388338 3.840389 4.252121 2.144473 2.360609 8 C 2.980732 2.769098 4.071860 2.467582 3.388569 9 H 2.770300 2.172825 3.833445 2.778907 3.841959 10 H 4.071722 3.832437 5.160323 3.447299 4.251427 6 7 8 9 10 6 C 0.000000 7 H 1.093022 0.000000 8 C 1.337361 2.107787 0.000000 9 H 2.140941 3.102161 1.093047 0.000000 10 H 2.107475 2.427029 1.094502 1.865289 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490141 -0.515882 0.000834 2 1 0 -1.085446 -1.531206 0.002434 3 1 0 -2.580038 -0.415260 0.001074 4 6 0 -0.721299 0.578480 -0.000644 5 1 0 -1.180148 1.570189 -0.001391 6 6 0 0.720439 0.577976 -0.000110 7 1 0 1.180460 1.569479 -0.000140 8 6 0 1.490591 -0.515367 -0.000185 9 1 0 1.087347 -1.531270 -0.009522 10 1 0 2.580279 -0.413172 0.008172 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6831469 5.9888922 4.6441724 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1775656570 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000037 0.000426 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.494066261140E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0037 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 0.000382930 0.000031306 -0.007102520 2 1 -0.000690936 -0.000019873 0.002554980 3 1 -0.002994596 -0.000003062 0.003428500 4 6 -0.002662452 -0.000141111 0.008785451 5 1 -0.003915791 -0.000028499 -0.007556101 6 6 0.002999519 -0.000042669 0.008321479 7 1 0.003718776 0.000237693 -0.007504207 8 6 -0.000582495 -0.000090754 -0.006891081 9 1 0.000712397 0.000239535 0.002533159 10 1 0.003032649 -0.000182567 0.003430340 ------------------------------------------------------------------- Cartesian Forces: Max 0.008785451 RMS 0.003912807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009880979 RMS 0.003215332 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0044D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21580 0.22001 Eigenvalues --- 0.33800 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38683 0.53930 0.54659 RFO step: Lambda=-1.24620984D-03 EMin= 2.36826287D-03 Quartic linear search produced a step of 0.00514. Iteration 1 RMS(Cart)= 0.02544836 RMS(Int)= 0.00010387 Iteration 2 RMS(Cart)= 0.00011816 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R2 2.06837 0.00267 0.00024 0.00901 0.00925 2.07762 R3 2.52740 0.00098 -0.00017 0.00049 0.00032 2.52771 R4 2.06494 0.00850 0.00022 0.02457 0.02479 2.08972 R5 2.72449 0.00988 -0.00095 0.02739 0.02644 2.75093 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00107 -0.00017 0.00064 0.00047 2.52772 R8 2.06556 0.00209 0.00022 0.00734 0.00757 2.07313 R9 2.06831 0.00269 0.00024 0.00907 0.00931 2.07762 A1 2.04214 -0.00364 -0.00026 -0.02459 -0.02485 2.01730 A2 2.14987 -0.00035 0.00026 -0.00022 0.00004 2.14991 A3 2.09117 0.00399 -0.00001 0.02481 0.02481 2.11598 A4 2.09581 -0.00163 -0.00001 -0.00817 -0.00818 2.08762 A5 2.18288 0.00249 0.00046 0.01481 0.01528 2.19816 A6 2.00450 -0.00086 -0.00045 -0.00664 -0.00709 1.99741 A7 2.00485 -0.00087 -0.00045 -0.00693 -0.00738 1.99747 A8 2.18482 0.00219 0.00044 0.01332 0.01377 2.19859 A9 2.09351 -0.00133 0.00001 -0.00640 -0.00639 2.08712 A10 2.15004 -0.00035 0.00027 -0.00023 0.00004 2.15008 A11 2.09094 0.00401 -0.00001 0.02491 0.02490 2.11584 A12 2.04221 -0.00365 -0.00026 -0.02468 -0.02494 2.01727 D1 -3.14072 -0.00003 0.00000 -0.00105 -0.00104 3.14143 D2 -0.00020 -0.00001 0.00000 -0.00039 -0.00039 -0.00059 D3 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D4 3.14074 0.00001 0.00000 0.00055 0.00055 3.14129 D5 -3.14018 0.00001 0.00001 0.00172 0.00173 -3.13846 D6 0.00194 -0.00001 0.00001 0.00093 0.00094 0.00288 D7 0.00038 0.00002 0.00000 0.00234 0.00235 0.00273 D8 -3.14068 0.00000 0.00000 0.00156 0.00156 -3.13912 D9 0.00968 -0.00021 -0.00002 -0.00750 -0.00752 0.00216 D10 -3.13325 -0.00016 -0.00003 -0.00563 -0.00566 -3.13891 D11 -3.13136 -0.00022 -0.00002 -0.00832 -0.00834 -3.13970 D12 0.00889 -0.00017 -0.00002 -0.00645 -0.00648 0.00242 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.069140 0.001800 NO RMS Displacement 0.025402 0.001200 NO Predicted change in Energy=-6.274490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512249 0.000171 0.527214 2 1 0 -1.120319 0.000974 1.551859 3 1 0 -2.608057 -0.000481 0.438075 4 6 0 -0.728158 -0.000334 -0.556483 5 1 0 -1.186757 -0.001302 -1.562739 6 6 0 0.727569 0.000784 -0.557960 7 1 0 1.184249 0.003263 -1.565233 8 6 0 1.514325 -0.000626 0.523804 9 1 0 1.125085 -0.004817 1.549472 10 1 0 2.609894 0.002906 0.431831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097045 0.000000 3 H 1.099427 1.858461 0.000000 4 C 1.337609 2.144504 2.126773 0.000000 5 H 2.115148 3.115307 2.454252 1.105833 0.000000 6 C 2.488853 2.804644 3.481162 1.455729 2.161997 7 H 3.413129 3.876506 4.288921 2.162150 2.371012 8 C 3.026577 2.828118 4.123273 2.489127 3.413138 9 H 2.828528 2.245413 3.895070 2.805277 3.876917 10 H 4.123248 3.894735 5.217956 3.481288 4.288693 6 7 8 9 10 6 C 0.000000 7 H 1.105967 0.000000 8 C 1.337610 2.114957 0.000000 9 H 2.144603 3.115278 1.097051 0.000000 10 H 2.126696 2.453718 1.099429 1.858451 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513241 -0.510139 0.000634 2 1 0 -1.122429 -1.535210 0.002051 3 1 0 -2.608950 -0.419806 0.000036 4 6 0 -0.727968 0.572701 -0.000642 5 1 0 -1.185469 1.579456 -0.002206 6 6 0 0.727761 0.572591 0.000327 7 1 0 1.185539 1.579367 0.002117 8 6 0 1.513336 -0.510032 -0.000472 9 1 0 1.122977 -1.535277 -0.003969 10 1 0 2.609005 -0.419251 0.002889 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8505549 5.8243884 4.5526561 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9006724301 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000005 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.489069195534E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0037 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 0.002214413 -0.000032508 -0.004249857 2 1 -0.000280095 0.000012413 0.000017215 3 1 0.001074286 0.000007968 0.001091460 4 6 0.003947994 -0.000034533 0.002750577 5 1 0.000573280 0.000000379 0.000403248 6 6 -0.003846755 0.000009871 0.002654070 7 1 -0.000629510 0.000036442 0.000457160 8 6 -0.002260804 0.000041283 -0.004229047 9 1 0.000275311 0.000036884 0.000005978 10 1 -0.001068121 -0.000078199 0.001099196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249857 RMS 0.001797346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007529824 RMS 0.001846397 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-04 DEPred=-6.27D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.4853D-01 2.2296D-01 Trust test= 7.96D-01 RLast= 7.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02672 0.02681 Eigenvalues --- 0.02681 0.02682 0.11604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24304 Eigenvalues --- 0.31426 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43013 0.53930 0.65430 RFO step: Lambda=-2.15483005D-04 EMin= 2.36831854D-03 Quartic linear search produced a step of -0.16072. Iteration 1 RMS(Cart)= 0.01429703 RMS(Int)= 0.00007314 Iteration 2 RMS(Cart)= 0.00007178 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R2 2.07762 -0.00116 -0.00149 0.00050 -0.00099 2.07663 R3 2.52771 -0.00431 -0.00005 -0.00673 -0.00678 2.52094 R4 2.08972 -0.00060 -0.00398 0.00764 0.00366 2.09338 R5 2.75093 -0.00753 -0.00425 -0.01209 -0.01634 2.73459 R6 2.08997 -0.00068 -0.00393 0.00735 0.00342 2.09339 R7 2.52772 -0.00432 -0.00008 -0.00669 -0.00677 2.52095 R8 2.07313 -0.00009 -0.00122 0.00239 0.00118 2.07430 R9 2.07762 -0.00116 -0.00150 0.00053 -0.00097 2.07665 A1 2.01730 -0.00088 0.00399 -0.01355 -0.00955 2.00774 A2 2.14991 -0.00032 -0.00001 -0.00221 -0.00222 2.14770 A3 2.11598 0.00120 -0.00399 0.01576 0.01177 2.12775 A4 2.08762 0.00126 0.00132 0.00244 0.00376 2.09138 A5 2.19816 -0.00177 -0.00246 -0.00201 -0.00446 2.19369 A6 1.99741 0.00052 0.00114 -0.00043 0.00071 1.99811 A7 1.99747 0.00051 0.00119 -0.00059 0.00059 1.99807 A8 2.19859 -0.00183 -0.00221 -0.00277 -0.00499 2.19360 A9 2.08712 0.00132 0.00103 0.00337 0.00439 2.09152 A10 2.15008 -0.00034 -0.00001 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00400 0.01587 0.01187 2.12771 A12 2.01727 -0.00088 0.00401 -0.01357 -0.00956 2.00770 D1 3.14143 0.00001 0.00017 -0.00011 0.00005 3.14148 D2 -0.00059 0.00001 0.00006 0.00031 0.00038 -0.00022 D3 0.00013 -0.00001 0.00002 -0.00032 -0.00030 -0.00017 D4 3.14129 0.00000 -0.00009 0.00011 0.00002 3.14132 D5 -3.13846 -0.00001 -0.00028 -0.00100 -0.00128 -3.13973 D6 0.00288 0.00001 -0.00015 -0.00054 -0.00069 0.00219 D7 0.00273 -0.00001 -0.00038 -0.00059 -0.00097 0.00176 D8 -3.13912 0.00001 -0.00025 -0.00013 -0.00038 -3.13950 D9 0.00216 -0.00004 0.00121 -0.00375 -0.00254 -0.00038 D10 -3.13891 -0.00007 0.00091 -0.00411 -0.00320 3.14107 D11 -3.13970 -0.00002 0.00134 -0.00326 -0.00192 3.14157 D12 0.00242 -0.00006 0.00104 -0.00363 -0.00259 -0.00017 Item Value Threshold Converged? Maximum Force 0.007530 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.035989 0.001800 NO RMS Displacement 0.014317 0.001200 NO Predicted change in Energy=-1.278206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500686 -0.000387 0.524626 2 1 0 -1.101525 0.000061 1.547163 3 1 0 -2.597286 -0.001102 0.453495 4 6 0 -0.723699 -0.000031 -0.559767 5 1 0 -1.183970 -0.000625 -1.567388 6 6 0 0.723383 0.001225 -0.561463 7 1 0 1.181249 0.003200 -1.570183 8 6 0 1.502814 -0.000155 0.521184 9 1 0 1.106041 -0.002095 1.544635 10 1 0 2.599261 0.000447 0.447539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097684 0.000000 3 H 1.098905 1.852946 0.000000 4 C 1.334023 2.140539 2.130031 0.000000 5 H 2.115852 3.115641 2.466055 1.107767 0.000000 6 C 2.475091 2.788654 3.472317 1.447083 2.156359 7 H 3.403089 3.863796 4.286329 2.156334 2.365224 8 C 3.003502 2.799146 4.100659 2.475038 3.403078 9 H 2.799186 2.207568 3.860727 2.788630 3.863785 10 H 4.100671 3.860698 5.196550 3.472280 4.286346 6 7 8 9 10 6 C 0.000000 7 H 1.107774 0.000000 8 C 1.334030 2.115947 0.000000 9 H 2.140580 3.115731 1.097673 0.000000 10 H 2.130024 2.466165 1.098917 1.852925 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501763 -0.509470 0.000275 2 1 0 -1.103781 -1.532466 0.001408 3 1 0 -2.598280 -0.437075 -0.000207 4 6 0 -0.723525 0.574027 -0.000411 5 1 0 -1.182635 1.582176 -0.001662 6 6 0 0.723558 0.574054 0.000465 7 1 0 1.182587 1.582247 0.001541 8 6 0 1.501739 -0.509491 -0.000283 9 1 0 1.103785 -1.532485 -0.001329 10 1 0 2.598270 -0.437111 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8042724 5.9058276 4.6000008 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0247128678 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.488156462630E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 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 -0.001651463 -0.000000263 0.001084925 2 1 -0.000231522 0.000005064 0.000086064 3 1 0.000798077 -0.000006584 0.000159906 4 6 -0.001888290 0.000016158 -0.002733190 5 1 0.000522739 0.000004053 0.001401137 6 6 0.001867796 -0.000022175 -0.002720475 7 1 -0.000513244 -0.000000074 0.001415030 8 6 0.001675511 -0.000004295 0.001056273 9 1 0.000223610 -0.000003410 0.000087798 10 1 -0.000803214 0.000011527 0.000162532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733190 RMS 0.001091009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450438 RMS 0.000742888 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.13D-05 DEPred=-1.28D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3446D-02 Trust test= 7.14D-01 RLast= 3.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16480 0.21998 0.23262 Eigenvalues --- 0.36283 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39670 0.42717 0.53930 0.75792 RFO step: Lambda=-1.63817055D-05 EMin= 2.36828080D-03 Quartic linear search produced a step of -0.22236. Iteration 1 RMS(Cart)= 0.00212450 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00000 -0.00027 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52094 0.00171 0.00151 0.00046 0.00197 2.52291 R4 2.09338 -0.00149 -0.00081 -0.00305 -0.00387 2.08951 R5 2.73459 0.00245 0.00363 0.00039 0.00403 2.73862 R6 2.09339 -0.00150 -0.00076 -0.00312 -0.00388 2.08951 R7 2.52095 0.00170 0.00150 0.00044 0.00194 2.52290 R8 2.07430 0.00000 -0.00026 0.00001 -0.00026 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00205 2.07461 A1 2.00774 -0.00025 0.00212 -0.00279 -0.00067 2.00707 A2 2.14770 0.00027 0.00049 0.00074 0.00123 2.14893 A3 2.12775 -0.00002 -0.00262 0.00205 -0.00056 2.12719 A4 2.09138 -0.00026 -0.00084 0.00044 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00078 0.00021 2.19390 A6 1.99811 -0.00004 -0.00016 0.00035 0.00019 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00022 1.99829 A8 2.19360 0.00031 0.00111 -0.00082 0.00029 2.19389 A9 2.09152 -0.00028 -0.00098 0.00046 -0.00051 2.09100 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14896 A11 2.12771 -0.00002 -0.00264 0.00210 -0.00054 2.12717 A12 2.00770 -0.00024 0.00213 -0.00277 -0.00064 2.00706 D1 3.14148 0.00000 -0.00001 0.00015 0.00013 -3.14157 D2 -0.00022 0.00001 -0.00008 0.00030 0.00022 0.00000 D3 -0.00017 0.00001 0.00007 0.00004 0.00010 -0.00007 D4 3.14132 0.00001 -0.00001 0.00019 0.00019 3.14150 D5 -3.13973 0.00000 0.00028 -0.00009 0.00019 -3.13954 D6 0.00219 0.00000 0.00015 -0.00027 -0.00011 0.00208 D7 0.00176 0.00001 0.00022 0.00006 0.00027 0.00203 D8 -3.13950 0.00000 0.00008 -0.00012 -0.00003 -3.13954 D9 -0.00038 0.00001 0.00056 -0.00033 0.00023 -0.00015 D10 3.14107 0.00002 0.00071 -0.00042 0.00029 3.14136 D11 3.14157 0.00000 0.00043 -0.00052 -0.00009 3.14148 D12 -0.00017 0.00001 0.00058 -0.00060 -0.00003 -0.00020 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.006575 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-1.648382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502623 -0.000355 0.524574 2 1 0 -1.105005 0.000236 1.547560 3 1 0 -2.598093 -0.001163 0.452647 4 6 0 -0.724782 -0.000030 -0.560489 5 1 0 -1.184374 -0.000644 -1.566170 6 6 0 0.724430 0.001122 -0.562158 7 1 0 1.181689 0.003277 -1.568898 8 6 0 1.504756 -0.000220 0.521111 9 1 0 1.109520 -0.002253 1.545011 10 1 0 2.600063 0.000567 0.446652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097543 0.000000 3 H 1.097829 1.851526 0.000000 4 C 1.335065 2.142064 2.129727 0.000000 5 H 2.114827 3.114741 2.464594 1.105721 0.000000 6 C 2.478054 2.792444 3.474046 1.449214 2.156751 7 H 3.404141 3.865397 4.286423 2.156742 2.366068 8 C 3.007381 2.804363 4.103421 2.478044 3.404139 9 H 2.804387 2.214528 3.865185 2.792454 3.865411 10 H 4.103426 3.865168 5.198160 3.474036 4.286422 6 7 8 9 10 6 C 0.000000 7 H 1.105720 0.000000 8 C 1.335059 2.114834 0.000000 9 H 2.142071 3.114751 1.097537 0.000000 10 H 2.129717 2.464596 1.097835 1.851518 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503694 -0.509674 0.000291 2 1 0 -1.107255 -1.533116 0.001565 3 1 0 -2.599081 -0.436485 -0.000307 4 6 0 -0.724604 0.574492 -0.000395 5 1 0 -1.183036 1.580701 -0.001664 6 6 0 0.724610 0.574491 0.000406 7 1 0 1.183029 1.580706 0.001686 8 6 0 1.503687 -0.509676 -0.000300 9 1 0 1.107271 -1.533122 -0.001459 10 1 0 2.599079 -0.436479 0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953678 5.8918580 4.5910875 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0047776820 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487977229948E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0036 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 -0.000000222 0.000004319 -0.000089247 2 1 -0.000027677 0.000000549 0.000064114 3 1 0.000071551 -0.000002815 0.000066706 4 6 -0.000292147 -0.000001176 -0.000292969 5 1 0.000098187 0.000002405 0.000251290 6 6 0.000281738 0.000004348 -0.000297677 7 1 -0.000095715 -0.000005913 0.000251807 8 6 0.000013151 -0.000003639 -0.000087928 9 1 0.000024852 -0.000003924 0.000066356 10 1 -0.000073718 0.000005847 0.000067547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297677 RMS 0.000132917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269367 RMS 0.000087635 Search for a local minimum. Step number 5 out of a maximum of 43 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= -1.79D-05 DEPred=-1.65D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 8.4853D-01 2.4685D-02 Trust test= 1.09D+00 RLast= 8.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02674 0.02681 Eigenvalues --- 0.02681 0.02682 0.10752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16642 0.21997 0.23249 Eigenvalues --- 0.35287 0.36804 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43487 0.53931 0.77048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99915107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10259 -0.10259 Iteration 1 RMS(Cart)= 0.00093548 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R2 2.07460 -0.00008 -0.00021 -0.00007 -0.00027 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00046 -0.00085 2.08865 R7 2.52290 0.00002 0.00020 -0.00019 0.00001 2.52291 R8 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R9 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.00707 -0.00008 -0.00007 -0.00062 -0.00069 2.00638 A2 2.14893 0.00002 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12767 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09124 A5 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A6 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A7 1.99829 0.00008 0.00002 0.00040 0.00043 1.99871 A8 2.19389 -0.00013 0.00003 -0.00070 -0.00067 2.19323 A9 2.09100 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14896 0.00002 0.00012 0.00006 0.00018 2.14914 A11 2.12717 0.00005 -0.00006 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00068 2.00638 D1 -3.14157 0.00000 0.00001 0.00005 0.00006 -3.14151 D2 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 D3 -0.00007 0.00000 0.00001 0.00013 0.00014 0.00007 D4 3.14150 0.00000 0.00002 0.00006 0.00008 3.14158 D5 -3.13954 0.00000 0.00002 0.00011 0.00013 -3.13942 D6 0.00208 0.00000 -0.00001 0.00021 0.00020 0.00228 D7 0.00203 0.00000 0.00003 0.00004 0.00006 0.00209 D8 -3.13954 0.00000 0.00000 0.00014 0.00014 -3.13940 D9 -0.00015 0.00000 0.00002 0.00003 0.00005 -0.00009 D10 3.14136 0.00000 0.00003 0.00009 0.00012 3.14148 D11 3.14148 0.00000 -0.00001 0.00014 0.00013 -3.14158 D12 -0.00020 0.00001 0.00000 0.00021 0.00020 0.00000 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-5.129958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502026 -0.000294 0.524426 2 1 0 -1.103899 0.000414 1.547309 3 1 0 -2.597433 -0.001215 0.453778 4 6 0 -0.724917 -0.000054 -0.561156 5 1 0 -1.184742 -0.000726 -1.566234 6 6 0 0.724558 0.001147 -0.562829 7 1 0 1.182056 0.003339 -1.568964 8 6 0 1.504168 -0.000274 0.520962 9 1 0 1.108406 -0.002469 1.544759 10 1 0 2.599412 0.000671 0.447790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000394 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077704841 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\Diels-Alder\Opt_cis_symmetrise_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487971815046E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.0036 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 0.000038396 -0.000002249 0.000012006 2 1 -0.000009256 0.000000957 0.000007377 3 1 -0.000025584 0.000000799 0.000006254 4 6 -0.000007836 0.000003052 -0.000025740 5 1 0.000006163 -0.000000557 0.000000232 6 6 0.000008439 -0.000002232 -0.000021363 7 1 -0.000004912 -0.000000681 -0.000000004 8 6 -0.000038422 0.000002182 0.000008179 9 1 0.000008561 -0.000002517 0.000007154 10 1 0.000024451 0.000001247 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038422 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025127 RMS 0.000010748 Search for a local minimum. Step number 6 out of a maximum of 43 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= -5.41D-07 DEPred=-5.13D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01518 0.02672 0.02681 Eigenvalues --- 0.02681 0.02683 0.10329 0.15920 0.16000 Eigenvalues --- 0.16000 0.16004 0.16414 0.21990 0.22234 Eigenvalues --- 0.35736 0.37127 0.37230 0.37230 0.37231 Eigenvalues --- 0.39405 0.43937 0.53937 0.76106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.73566422D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08171 -0.08908 0.00737 Iteration 1 RMS(Cart)= 0.00018234 RMS(Int)= 0.00000001 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 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00002 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00003 2.08863 R5 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52291 0.00001 -0.00001 0.00004 0.00003 2.52294 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A3 2.12767 0.00000 0.00004 0.00000 0.00005 2.12772 A4 2.09124 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00002 1.99873 A7 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A8 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A9 2.09125 0.00002 0.00002 0.00006 0.00009 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00005 0.00000 0.00005 2.12772 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 D1 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D2 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D3 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D4 3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14156 D5 -3.13942 0.00000 0.00001 0.00021 0.00022 -3.13920 D6 0.00228 0.00000 0.00002 0.00016 0.00018 0.00246 D7 0.00209 0.00000 0.00000 0.00023 0.00023 0.00232 D8 -3.13940 0.00000 0.00001 0.00018 0.00019 -3.13921 D9 -0.00009 0.00000 0.00000 0.00010 0.00011 0.00002 D10 3.14148 0.00000 0.00001 0.00006 0.00006 3.14155 D11 -3.14158 0.00000 0.00001 0.00005 0.00006 -3.14151 D12 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-8.726142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9066 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6629 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6626 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9066 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9569 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9952 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0042 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9992 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.8753 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.1306 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.1199 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.8742 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0052 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.9938 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502026 -0.000294 0.524426 2 1 0 -1.103899 0.000414 1.547309 3 1 0 -2.597433 -0.001215 0.453778 4 6 0 -0.724917 -0.000054 -0.561156 5 1 0 -1.184742 -0.000726 -1.566234 6 6 0 0.724558 0.001147 -0.562829 7 1 0 1.182056 0.003339 -1.568964 8 6 0 1.504168 -0.000274 0.520962 9 1 0 1.108406 -0.002469 1.544759 10 1 0 2.599412 0.000671 0.447790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097684 1.851069 0.000000 4 C 1.335061 2.142254 2.129885 0.000000 5 H 2.114599 3.114592 2.464983 1.105270 0.000000 6 C 2.477862 2.792120 3.474064 1.449476 2.156909 7 H 3.403909 3.864810 4.286729 2.156904 2.366804 8 C 3.006197 2.802750 4.102152 2.477862 3.403914 9 H 2.802756 2.212309 3.863093 2.792124 3.864817 10 H 4.102154 3.863089 5.196849 3.474066 4.286737 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114607 0.000000 9 H 2.142260 3.114599 1.097630 0.000000 10 H 2.129889 2.464995 1.097685 1.851067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503098 -0.509800 0.000331 2 1 0 -1.106149 -1.533139 0.001725 3 1 0 -2.598423 -0.437890 -0.000394 4 6 0 -0.724738 0.574886 -0.000430 5 1 0 -1.183406 1.580493 -0.001761 6 6 0 0.724738 0.574890 0.000440 7 1 0 1.183395 1.580499 0.001764 8 6 0 1.503099 -0.509799 -0.000336 9 1 0 1.106157 -1.533140 -0.001664 10 1 0 2.598426 -0.437888 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951742 4.5924679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14490 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111979 10 H 0.112676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000777048408D+01 E-N=-1.117220025948D+02 KE=-1.339907607003D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RAM1|ZDO|C4H6|OTR12|04-Nov-2014|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,-1.5020261572 ,-0.0002938427,0.5244263764|H,-1.1038992684,0.0004139469,1.5473086971| H,-2.5974334401,-0.0012154228,0.4537776046|C,-0.7249165871,-0.00005426 16,-0.5611560674|H,-1.1847424895,-0.0007263861,-1.5662341522|C,0.72455 79371,0.0011472126,-0.5628285858|H,1.1820560288,0.003339152,-1.5689643 939|C,1.5041684221,-0.0002737401,0.5209617615|H,1.1084060306,-0.002468 7372,1.5447585831|H,2.5994117837,0.0006707989,0.4477897567||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=8.152e-009|RMSF=1.426e-005| Dipole=0.0000196,-0.0000179,0.0162978|PG=C01 [X(C4H6)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 04 14:19:36 2014.