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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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 19-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Diels-A lder TS\buta ethy\ew109_buta_ethy_TS_MOs_am1.chk ------------------------ # ram1 geom=connectivity ------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,116=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; 99/5=1,9=1/99; ------------------------------- buta ethy diels-alder ts MO am1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25581 -0.69754 -0.2867 C -1.25448 0.69992 -0.28651 H -1.84427 -1.22082 -1.05739 H -1.84199 1.22453 -1.05701 C 1.45559 -0.69264 -0.25182 H 1.99958 -1.24282 0.53039 H 1.30036 -1.24291 -1.19114 C 1.45645 0.6903 -0.25228 H 2.00187 1.24003 0.52926 H 1.3017 1.24 -1.19201 C -0.38229 1.41447 0.5124 H -0.08839 1.0472 1.50763 C -0.38514 -1.41409 0.51207 H -0.09038 -1.04787 1.50739 H -0.26967 2.49832 0.37045 H -0.27479 -2.49809 0.36954 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255805 -0.697544 -0.286703 2 6 0 -1.254476 0.699916 -0.286512 3 1 0 -1.844267 -1.220822 -1.057393 4 1 0 -1.841988 1.224530 -1.057009 5 6 0 1.455590 -0.692644 -0.251820 6 1 0 1.999578 -1.242816 0.530395 7 1 0 1.300358 -1.242911 -1.191137 8 6 0 1.456447 0.690296 -0.252283 9 1 0 2.001870 1.240026 0.529264 10 1 0 1.301703 1.239998 -1.192007 11 6 0 -0.382290 1.414471 0.512397 12 1 0 -0.088394 1.047204 1.507633 13 6 0 -0.385136 -1.414090 0.512067 14 1 0 -0.090384 -1.047871 1.507394 15 1 0 -0.269667 2.498319 0.370450 16 1 0 -0.274791 -2.498087 0.369537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397461 0.000000 3 H 1.101848 2.152056 0.000000 4 H 2.152057 1.101842 2.445353 0.000000 5 C 2.711624 3.047111 3.437582 3.898449 0.000000 6 H 3.400366 3.876907 4.158929 4.833764 1.100214 7 H 2.765754 3.334681 3.147545 3.997573 1.099639 8 C 3.046900 2.711156 3.898113 3.436955 1.382941 9 H 3.877167 3.400146 4.833841 4.158334 2.154931 10 H 3.333841 2.765078 3.996358 3.146626 2.154702 11 C 2.421198 1.381865 3.397997 2.151704 2.898580 12 H 2.761637 2.167789 3.847907 3.111901 2.916613 13 C 1.381860 2.421260 2.151655 3.398048 2.119499 14 H 2.167884 2.761878 3.111937 3.848128 2.368766 15 H 3.408499 2.153067 4.283703 2.476362 3.680486 16 H 2.152903 3.408432 2.476043 4.283575 2.576805 6 7 8 9 10 6 H 0.000000 7 H 1.858111 0.000000 8 C 2.155109 2.154785 0.000000 9 H 2.482842 3.101108 1.100229 0.000000 10 H 3.101300 2.482910 1.099636 1.858226 0.000000 11 C 3.568584 3.577012 2.118990 2.390593 2.402346 12 H 3.249432 3.802185 2.368801 2.315942 3.042629 13 C 2.390926 2.402310 2.898982 3.569653 3.576797 14 H 2.315269 3.042083 2.917254 3.250959 3.802501 15 H 4.378486 4.347451 2.576084 2.601616 2.548302 16 H 2.602755 2.547992 3.680982 4.379747 4.347071 11 12 13 14 15 11 C 0.000000 12 H 1.100797 0.000000 13 C 2.828563 2.671549 0.000000 14 H 2.671770 2.095076 1.100760 0.000000 15 H 1.098890 1.852506 3.916674 3.728303 0.000000 16 H 3.916641 3.728149 1.098881 1.852526 4.996408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.255805 -0.697544 -0.286703 2 6 0 -1.254476 0.699916 -0.286512 3 1 0 -1.844267 -1.220822 -1.057393 4 1 0 -1.841988 1.224530 -1.057009 5 6 0 1.455590 -0.692644 -0.251820 6 1 0 1.999578 -1.242816 0.530395 7 1 0 1.300358 -1.242911 -1.191137 8 6 0 1.456447 0.690296 -0.252283 9 1 0 2.001870 1.240026 0.529264 10 1 0 1.301703 1.239998 -1.192007 11 6 0 -0.382290 1.414471 0.512397 12 1 0 -0.088394 1.047204 1.507633 13 6 0 -0.385135 -1.414090 0.512067 14 1 0 -0.090384 -1.047871 1.507394 15 1 0 -0.269667 2.498319 0.370450 16 1 0 -0.274791 -2.498087 0.369537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763830 3.8582263 2.4540292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984684180 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654680821 A.U. after 14 cycles Convg = 0.6863D-08 -V/T = 1.0052 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17080 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878546 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212167 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895392 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895382 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892002 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890082 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.169180 0.000000 0.000000 0.000000 14 H 0.000000 0.890055 0.000000 0.000000 15 H 0.000000 0.000000 0.897622 0.000000 16 H 0.000000 0.000000 0.000000 0.897632 Mulliken atomic charges: 1 1 C -0.165092 2 C -0.165137 3 H 0.121454 4 H 0.121460 5 C -0.212167 6 H 0.104608 7 H 0.107999 8 C -0.212088 9 H 0.104618 10 H 0.107998 11 C -0.169081 12 H 0.109918 13 C -0.169180 14 H 0.109945 15 H 0.102378 16 H 0.102368 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043638 2 C -0.043678 5 C 0.000440 8 C 0.000528 11 C 0.043215 13 C 0.043133 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0002 Z= 0.1265 Tot= 0.5607 N-N= 1.421984684180D+02 E-N=-2.403647122814D+02 KE=-2.140084034933D+01 1|1|UNPC-CHWS-274|SP|RAM1|ZDO|C6H10|EW109|19-Mar-2012|0||# ram1 geom=c onnectivity||buta ethy diels-alder ts MO am1||0,1|C,0,-1.25580537,-0.6 9754448,-0.28670346|C,0,-1.25447565,0.69991616,-0.28651197|H,0,-1.8442 6656,-1.22082182,-1.05739328|H,0,-1.84198757,1.22452998,-1.05700937|C, 0,1.45558985,-0.69264434,-0.25182012|H,0,1.99957791,-1.24281563,0.5303 945|H,0,1.30035831,-1.24291081,-1.19113662|C,0,1.45644696,0.69029635,- 0.25228267|H,0,2.0018698,1.24002554,0.52926359|H,0,1.30170286,1.239998 24,-1.19200662|C,0,-0.3822902,1.41447122,0.51239712|H,0,-0.08839384,1. 0472038,1.50763279|C,0,-0.38513551,-1.41408999,0.51206684|H,0,-0.09038 357,-1.04787084,1.50739411|H,0,-0.26966704,2.49831889,0.37044991|H,0,- 0.27479076,-2.49808686,0.36953653||Version=IA32W-G09RevB.01|State=1-A| HF=0.1116547|RMSD=6.863e-009|Dipole=0.214912,-0.000071,0.0497515|PG=C0 1 [X(C6H10)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 21:00:27 2012.