Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 157900. 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 09-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclo hexa13diene AM1.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; -------------------- Cyclohexa13diene AM1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79071 0.08369 1.18655 C 0.79071 -0.08369 1.18655 C 1.45805 -0.09003 -0.02261 C 0.61621 0.40733 -1.18719 C -0.61621 -0.40733 -1.18719 C -1.45805 0.09003 -0.02261 H -1.32599 0.20197 2.10546 H 1.32599 -0.20197 2.10546 H 2.46314 -0.44014 -0.13272 H 0.83707 1.23119 -1.83323 H -0.83707 -1.23119 -1.83323 H -2.46314 0.44014 -0.13272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5903 estimate D2E/DX2 ! ! R2 R(1,6) 1.3811 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3811 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5206 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4773 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.5206 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.7501 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6049 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.6402 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.7501 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.6049 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.6402 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.6723 estimate D2E/DX2 ! ! A8 A(2,3,9) 123.0568 estimate D2E/DX2 ! ! A9 A(4,3,9) 123.2465 estimate D2E/DX2 ! ! A10 A(3,4,5) 106.3485 estimate D2E/DX2 ! ! A11 A(3,4,10) 126.8671 estimate D2E/DX2 ! ! A12 A(5,4,10) 126.6398 estimate D2E/DX2 ! ! A13 A(4,5,6) 106.3485 estimate D2E/DX2 ! ! A14 A(4,5,11) 126.6398 estimate D2E/DX2 ! ! A15 A(6,5,11) 126.8671 estimate D2E/DX2 ! ! A16 A(1,6,5) 113.6723 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.0568 estimate D2E/DX2 ! ! A18 A(5,6,12) 123.2465 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 6.0541 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -173.1575 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -173.1575 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 7.6309 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 14.2968 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -163.9561 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -166.4919 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 15.2552 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 14.2968 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -163.9561 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -166.4919 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 15.2552 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -54.2404 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 121.5998 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 124.0087 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -60.1511 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 74.0972 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -101.7554 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -101.7554 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 82.3921 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -54.2404 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 124.0087 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 121.5998 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -60.1511 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790711 0.083692 1.186554 2 6 0 0.790711 -0.083692 1.186554 3 6 0 1.458054 -0.090027 -0.022612 4 6 0 0.616208 0.407326 -1.187194 5 6 0 -0.616208 -0.407326 -1.187194 6 6 0 -1.458054 0.090027 -0.022612 7 1 0 -1.325989 0.201973 2.105460 8 1 0 1.325989 -0.201973 2.105460 9 1 0 2.463140 -0.440138 -0.132718 10 1 0 0.837074 1.231188 -1.833234 11 1 0 -0.837074 -1.231188 -1.833234 12 1 0 -2.463140 0.440138 -0.132718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590256 0.000000 3 C 2.559142 1.381112 0.000000 4 C 2.778280 2.430274 1.520629 0.000000 5 C 2.430274 2.778280 2.399893 1.477330 0.000000 6 C 1.381112 2.559142 2.921660 2.399893 1.520629 7 H 1.070000 2.325169 3.516369 3.828298 3.422952 8 H 2.325169 1.070000 2.135103 3.422952 3.828298 9 H 3.549990 2.159757 1.070000 2.289383 3.255054 10 H 3.617396 3.293962 2.325850 1.070000 2.283446 11 H 3.293962 3.617396 3.138186 2.283446 1.070000 12 H 2.159757 3.549990 3.958403 3.255054 2.289383 6 7 8 9 10 6 C 0.000000 7 H 2.135103 0.000000 8 H 3.516369 2.682565 0.000000 9 H 3.958403 4.447386 2.521761 0.000000 10 H 3.138186 4.609928 4.219751 2.886032 0.000000 11 H 2.325850 4.219751 4.609928 3.795910 2.977595 12 H 1.070000 2.521761 4.447386 5.004310 3.795910 11 12 11 H 0.000000 12 H 2.886032 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202294 -0.768964 1.186554 2 6 0 0.202294 0.768964 1.186554 3 6 0 0.309465 1.427675 -0.022612 4 6 0 -0.309465 0.670714 -1.187193 5 6 0 0.309465 -0.670714 -1.187193 6 6 0 -0.309465 -1.427675 -0.022612 7 1 0 -0.400155 -1.280201 2.105460 8 1 0 0.400155 1.280201 2.105460 9 1 0 0.807531 2.368264 -0.132718 10 1 0 -1.090457 1.013618 -1.833234 11 1 0 1.090457 -1.013618 -1.833234 12 1 0 -0.807531 -2.368264 -0.132718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5389970 5.0437720 2.8763232 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0120429384 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 12 Cut=1.00D-07 Err=4.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.207552429785 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37145 -1.13284 -1.08431 -0.83213 -0.80587 Alpha occ. eigenvalues -- -0.66429 -0.62373 -0.52671 -0.52095 -0.51313 Alpha occ. eigenvalues -- -0.47941 -0.44806 -0.42060 -0.32492 -0.28831 Alpha virt. eigenvalues -- -0.01808 0.01934 0.07279 0.13490 0.13857 Alpha virt. eigenvalues -- 0.15192 0.16617 0.16871 0.18032 0.18345 Alpha virt. eigenvalues -- 0.19223 0.19804 0.20364 0.20544 0.22453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138248 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138248 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154916 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869806 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869806 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844973 Mulliken charges: 1 1 C -0.154855 2 C -0.154855 3 C -0.154916 4 C -0.138248 5 C -0.138248 6 C -0.154916 7 H 0.130194 8 H 0.130194 9 H 0.155027 10 H 0.162799 11 H 0.162799 12 H 0.155027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024662 2 C -0.024662 3 C 0.000110 4 C 0.024552 5 C 0.024552 6 C 0.000110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4983 Tot= 0.4983 N-N= 1.180120429384D+02 E-N=-1.970750772310D+02 KE=-1.846047779740D+01 Symmetry A KE=-1.039337345210D+01 Symmetry B KE=-8.067104345299D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.081835549 0.002298382 -0.039720217 2 6 -0.081835549 -0.002298382 -0.039720217 3 6 -0.086038862 0.056203560 0.005114244 4 6 -0.023870578 -0.103719083 0.044446361 5 6 0.023870578 0.103719083 0.044446361 6 6 0.086038862 -0.056203560 0.005114244 7 1 0.000920557 0.006902921 0.016366662 8 1 -0.000920557 -0.006902921 0.016366662 9 1 0.015861138 0.006908724 -0.007223813 10 1 0.015160419 -0.008768657 -0.018983237 11 1 -0.015160419 0.008768657 -0.018983237 12 1 -0.015861138 -0.006908724 -0.007223813 ------------------------------------------------------------------- Cartesian Forces: Max 0.103719083 RMS 0.043144199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104714130 RMS 0.025246593 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00677 0.00778 0.00852 0.01183 0.01298 Eigenvalues --- 0.01577 0.01627 0.02007 0.04491 0.15787 Eigenvalues --- 0.15922 0.15986 0.15991 0.15998 0.15999 Eigenvalues --- 0.17183 0.17353 0.22000 0.24195 0.29253 Eigenvalues --- 0.29488 0.32913 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.46302 0.48029 RFO step: Lambda=-1.08051391D-01 EMin= 6.77260447D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.06129591 RMS(Int)= 0.00278288 Iteration 2 RMS(Cart)= 0.00323486 RMS(Int)= 0.00127884 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00127883 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127883 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00515 -0.10471 0.00000 -0.19772 -0.19731 2.80784 R2 2.60992 -0.03118 0.00000 -0.03569 -0.03543 2.57450 R3 2.02201 0.01436 0.00000 0.01902 0.01902 2.04103 R4 2.60992 -0.03118 0.00000 -0.03569 -0.03543 2.57450 R5 2.02201 0.01436 0.00000 0.01902 0.01902 2.04103 R6 2.87357 -0.06234 0.00000 -0.09136 -0.09123 2.78234 R7 2.02201 0.01338 0.00000 0.01773 0.01773 2.03974 R8 2.79175 -0.08209 0.00000 -0.11045 -0.11167 2.68008 R9 2.02201 0.00784 0.00000 0.01039 0.01039 2.03239 R10 2.87357 -0.06234 0.00000 -0.09136 -0.09123 2.78234 R11 2.02201 0.00784 0.00000 0.01039 0.01039 2.03239 R12 2.02201 0.01338 0.00000 0.01773 0.01773 2.03974 A1 2.07258 -0.00446 0.00000 -0.00313 -0.00435 2.06823 A2 2.10495 -0.00649 0.00000 -0.01919 -0.01859 2.08636 A3 2.10557 0.01095 0.00000 0.02229 0.02289 2.12846 A4 2.07258 -0.00446 0.00000 -0.00313 -0.00435 2.06823 A5 2.10495 -0.00649 0.00000 -0.01919 -0.01859 2.08636 A6 2.10557 0.01095 0.00000 0.02229 0.02289 2.12846 A7 1.98396 0.01700 0.00000 0.05320 0.05221 2.03617 A8 2.14775 -0.00082 0.00000 -0.00857 -0.00831 2.13943 A9 2.15106 -0.01634 0.00000 -0.04531 -0.04489 2.10616 A10 1.85613 0.00874 0.00000 0.04017 0.03595 1.89208 A11 2.21425 -0.00853 0.00000 -0.02991 -0.02816 2.18609 A12 2.21028 -0.00120 0.00000 -0.01374 -0.01252 2.19777 A13 1.85613 0.00874 0.00000 0.04017 0.03595 1.89208 A14 2.21028 -0.00120 0.00000 -0.01374 -0.01252 2.19777 A15 2.21425 -0.00853 0.00000 -0.02991 -0.02816 2.18609 A16 1.98396 0.01700 0.00000 0.05320 0.05221 2.03617 A17 2.14775 -0.00082 0.00000 -0.00857 -0.00831 2.13943 A18 2.15106 -0.01634 0.00000 -0.04531 -0.04489 2.10616 D1 0.10566 -0.00112 0.00000 -0.00090 -0.00175 0.10391 D2 -3.02217 -0.00057 0.00000 0.00209 0.00183 -3.02034 D3 -3.02217 -0.00057 0.00000 0.00209 0.00183 -3.02034 D4 0.13318 -0.00002 0.00000 0.00509 0.00541 0.13859 D5 0.24953 -0.00774 0.00000 -0.03114 -0.03117 0.21835 D6 -2.86157 -0.00178 0.00000 -0.00606 -0.00462 -2.86619 D7 -2.90583 -0.00844 0.00000 -0.03448 -0.03519 -2.94102 D8 0.26625 -0.00248 0.00000 -0.00939 -0.00863 0.25762 D9 0.24953 -0.00774 0.00000 -0.03114 -0.03117 0.21835 D10 -2.86157 -0.00178 0.00000 -0.00606 -0.00462 -2.86619 D11 -2.90583 -0.00844 0.00000 -0.03448 -0.03519 -2.94102 D12 0.26625 -0.00248 0.00000 -0.00939 -0.00863 0.25762 D13 -0.94667 0.01965 0.00000 0.09180 0.09401 -0.85267 D14 2.12232 0.00556 0.00000 0.04171 0.04359 2.16590 D15 2.16436 0.01399 0.00000 0.06740 0.06868 2.23304 D16 -1.04983 -0.00010 0.00000 0.01731 0.01826 -1.03158 D17 1.29324 -0.03895 0.00000 -0.15619 -0.15598 1.13725 D18 -1.77597 -0.02450 0.00000 -0.10537 -0.10431 -1.88028 D19 -1.77597 -0.02450 0.00000 -0.10537 -0.10431 -1.88028 D20 1.43801 -0.01005 0.00000 -0.05455 -0.05264 1.38538 D21 -0.94667 0.01965 0.00000 0.09180 0.09401 -0.85267 D22 2.16436 0.01399 0.00000 0.06740 0.06868 2.23304 D23 2.12232 0.00556 0.00000 0.04171 0.04359 2.16590 D24 -1.04983 -0.00010 0.00000 0.01731 0.01826 -1.03158 Item Value Threshold Converged? Maximum Force 0.104714 0.000450 NO RMS Force 0.025247 0.000300 NO Maximum Displacement 0.147300 0.001800 NO RMS Displacement 0.061366 0.001200 NO Predicted change in Energy=-5.632477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739974 0.066124 1.181976 2 6 0 0.739974 -0.066124 1.181976 3 6 0 1.393010 -0.062054 -0.013668 4 6 0 0.613508 0.355611 -1.190847 5 6 0 -0.613508 -0.355611 -1.190847 6 6 0 -1.393010 0.062054 -0.013668 7 1 0 -1.264573 0.178323 2.119394 8 1 0 1.264573 -0.178323 2.119394 9 1 0 2.413830 -0.396396 -0.119530 10 1 0 0.880496 1.153241 -1.861068 11 1 0 -0.880496 -1.153241 -1.861068 12 1 0 -2.413830 0.396396 -0.119530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485845 0.000000 3 C 2.448595 1.362365 0.000000 4 C 2.747000 2.413327 1.472352 0.000000 5 C 2.413327 2.747000 2.344790 1.418239 0.000000 6 C 1.362365 2.448595 2.788783 2.344790 1.472352 7 H 1.080067 2.226368 3.416208 3.810028 3.415650 8 H 2.226368 1.080067 2.140085 3.415650 3.810028 9 H 3.443011 2.145878 1.079382 2.225848 3.211567 10 H 3.614951 3.281268 2.269912 1.075496 2.226629 11 H 3.281268 3.614951 3.126085 2.226629 1.075496 12 H 2.145878 3.443011 3.835808 3.211567 2.225848 6 7 8 9 10 6 C 0.000000 7 H 2.140085 0.000000 8 H 3.416208 2.554168 0.000000 9 H 3.835808 4.344391 2.526089 0.000000 10 H 3.126085 4.625566 4.214814 2.790241 0.000000 11 H 2.269912 4.214814 4.625566 3.802415 2.901887 12 H 1.079382 2.526089 4.344391 4.892324 3.802415 11 12 11 H 0.000000 12 H 2.790241 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172546 -0.722608 1.181807 2 6 0 0.172546 0.722608 1.181807 3 6 0 0.263054 1.369354 -0.013837 4 6 0 -0.263054 0.658524 -1.191017 5 6 0 0.263054 -0.658524 -1.191017 6 6 0 -0.263054 -1.369354 -0.013837 7 1 0 -0.359505 -1.225439 2.119224 8 1 0 0.359505 1.225439 2.119224 9 1 0 0.741648 2.331022 -0.119700 10 1 0 -1.013632 1.038165 -1.861238 11 1 0 1.013632 -1.038165 -1.861238 12 1 0 -0.741648 -2.331022 -0.119700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6220928 5.5190092 2.9914115 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.5376243778 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004457 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 10 Cut=1.00D-07 Err=8.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.152914926494 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.051534695 0.009614344 -0.003396952 2 6 -0.051534695 -0.009614344 -0.003396952 3 6 -0.031277154 0.040817448 -0.008710244 4 6 -0.001022679 -0.060156638 0.025785300 5 6 0.001022679 0.060156638 0.025785300 6 6 0.031277154 -0.040817448 -0.008710244 7 1 -0.002351995 0.005949615 0.010359622 8 1 0.002351995 -0.005949615 0.010359622 9 1 0.013776495 0.009155908 -0.004105215 10 1 0.016228434 -0.010897831 -0.019932512 11 1 -0.016228434 0.010897831 -0.019932512 12 1 -0.013776495 -0.009155908 -0.004105215 ------------------------------------------------------------------- Cartesian Forces: Max 0.060156638 RMS 0.024701437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045861829 RMS 0.013076640 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.46D-02 DEPred=-5.63D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2481D+00 Trust test= 9.70D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00762 0.00860 0.01194 0.01326 Eigenvalues --- 0.01588 0.01621 0.01964 0.03340 0.15515 Eigenvalues --- 0.15832 0.15945 0.15964 0.15998 0.16120 Eigenvalues --- 0.18177 0.18425 0.22001 0.25102 0.29315 Eigenvalues --- 0.29360 0.34471 0.37202 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37915 0.46172 0.62400 RFO step: Lambda=-3.66871447D-02 EMin= 6.93436962D-03 Quartic linear search produced a step of 0.82300. Iteration 1 RMS(Cart)= 0.10772480 RMS(Int)= 0.03203747 Iteration 2 RMS(Cart)= 0.03421135 RMS(Int)= 0.00835750 Iteration 3 RMS(Cart)= 0.00104643 RMS(Int)= 0.00832537 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00832537 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00832537 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80784 -0.04586 -0.16238 -0.01551 -0.17181 2.63603 R2 2.57450 0.00765 -0.02916 0.05689 0.03085 2.60535 R3 2.04103 0.01075 0.01566 0.01922 0.03488 2.07591 R4 2.57450 0.00765 -0.02916 0.05689 0.03085 2.60535 R5 2.04103 0.01075 0.01566 0.01922 0.03488 2.07591 R6 2.78234 -0.02542 -0.07508 0.00546 -0.07200 2.71034 R7 2.03974 0.01060 0.01459 0.02016 0.03475 2.07448 R8 2.68008 -0.02296 -0.09190 0.05715 -0.04210 2.63798 R9 2.03239 0.00837 0.00855 0.02024 0.02879 2.06118 R10 2.78234 -0.02542 -0.07508 0.00546 -0.07200 2.71034 R11 2.03239 0.00837 0.00855 0.02024 0.02879 2.06118 R12 2.03974 0.01060 0.01459 0.02016 0.03475 2.07448 A1 2.06823 -0.00180 -0.00358 0.01775 0.00743 2.07566 A2 2.08636 -0.00186 -0.01530 0.00146 -0.01048 2.07588 A3 2.12846 0.00365 0.01884 -0.01913 0.00303 2.13149 A4 2.06823 -0.00180 -0.00358 0.01775 0.00743 2.07566 A5 2.08636 -0.00186 -0.01530 0.00146 -0.01048 2.07588 A6 2.12846 0.00365 0.01884 -0.01913 0.00303 2.13149 A7 2.03617 0.00940 0.04297 0.03804 0.06670 2.10286 A8 2.13943 -0.00008 -0.00684 -0.00900 -0.00996 2.12947 A9 2.10616 -0.00963 -0.03695 -0.03041 -0.06060 2.04556 A10 1.89208 0.00973 0.02959 0.09605 0.09591 1.98799 A11 2.18609 -0.00878 -0.02318 -0.06537 -0.07458 2.11151 A12 2.19777 -0.00225 -0.01030 -0.03500 -0.03390 2.16387 A13 1.89208 0.00973 0.02959 0.09605 0.09591 1.98799 A14 2.19777 -0.00225 -0.01030 -0.03500 -0.03390 2.16387 A15 2.18609 -0.00878 -0.02318 -0.06537 -0.07458 2.11151 A16 2.03617 0.00940 0.04297 0.03804 0.06670 2.10286 A17 2.13943 -0.00008 -0.00684 -0.00900 -0.00996 2.12947 A18 2.10616 -0.00963 -0.03695 -0.03041 -0.06060 2.04556 D1 0.10391 -0.00174 -0.00144 -0.00751 -0.01337 0.09054 D2 -3.02034 -0.00062 0.00150 -0.01189 -0.01243 -3.03277 D3 -3.02034 -0.00062 0.00150 -0.01189 -0.01243 -3.03277 D4 0.13859 0.00049 0.00445 -0.01627 -0.01149 0.12710 D5 0.21835 -0.00640 -0.02566 -0.06141 -0.08850 0.12985 D6 -2.86619 -0.00002 -0.00380 -0.03310 -0.03211 -2.89831 D7 -2.94102 -0.00760 -0.02896 -0.05669 -0.08961 -3.03063 D8 0.25762 -0.00122 -0.00711 -0.02838 -0.03322 0.22440 D9 0.21835 -0.00640 -0.02566 -0.06141 -0.08850 0.12985 D10 -2.86619 -0.00002 -0.00380 -0.03310 -0.03211 -2.89831 D11 -2.94102 -0.00760 -0.02896 -0.05669 -0.08961 -3.03063 D12 0.25762 -0.00122 -0.00711 -0.02838 -0.03322 0.22440 D13 -0.85267 0.02177 0.07737 0.20475 0.29118 -0.56149 D14 2.16590 0.01081 0.03587 0.16748 0.20975 2.37566 D15 2.23304 0.01583 0.05652 0.17770 0.23894 2.47198 D16 -1.03158 0.00487 0.01503 0.14043 0.15751 -0.87406 D17 1.13725 -0.03186 -0.12838 -0.26136 -0.39151 0.74575 D18 -1.88028 -0.02023 -0.08585 -0.22117 -0.30408 -2.18436 D19 -1.88028 -0.02023 -0.08585 -0.22117 -0.30408 -2.18436 D20 1.38538 -0.00860 -0.04332 -0.18098 -0.21666 1.16871 D21 -0.85267 0.02177 0.07737 0.20475 0.29118 -0.56149 D22 2.23304 0.01583 0.05652 0.17770 0.23894 2.47198 D23 2.16590 0.01081 0.03587 0.16748 0.20975 2.37566 D24 -1.03158 0.00487 0.01503 0.14043 0.15751 -0.87406 Item Value Threshold Converged? Maximum Force 0.045862 0.000450 NO RMS Force 0.013077 0.000300 NO Maximum Displacement 0.436489 0.001800 NO RMS Displacement 0.138499 0.001200 NO Predicted change in Energy=-6.461278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696833 0.029631 1.209611 2 6 0 0.696833 -0.029631 1.209611 3 6 0 1.365407 -0.003403 0.004162 4 6 0 0.654481 0.242551 -1.216969 5 6 0 -0.654481 -0.242551 -1.216969 6 6 0 -1.365407 0.003403 0.004162 7 1 0 -1.225318 0.113212 2.169022 8 1 0 1.225318 -0.113212 2.169022 9 1 0 2.427249 -0.269490 -0.078216 10 1 0 1.052719 0.922261 -1.971353 11 1 0 -1.052719 -0.922261 -1.971353 12 1 0 -2.427249 0.269490 -0.078216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394926 0.000000 3 C 2.388939 1.378690 0.000000 4 C 2.785619 2.442165 1.434249 0.000000 5 C 2.442165 2.785619 2.372403 1.395959 0.000000 6 C 1.378690 2.388939 2.730822 2.372403 1.434249 7 H 1.098522 2.153030 3.378175 3.874959 3.452153 8 H 2.153030 1.098522 2.172165 3.452153 3.874959 9 H 3.392325 2.170339 1.097770 2.168329 3.285505 10 H 3.738483 3.339354 2.203925 1.090731 2.200094 11 H 3.339354 3.738483 3.254888 2.200094 1.090731 12 H 2.170339 3.392325 3.803353 3.285505 2.168329 6 7 8 9 10 6 C 0.000000 7 H 2.172165 0.000000 8 H 3.378175 2.461073 0.000000 9 H 3.803353 4.305553 2.553261 0.000000 10 H 3.254888 4.794446 4.271381 2.625561 0.000000 11 H 2.203925 4.271381 4.794446 4.015004 2.799130 12 H 1.097770 2.553261 4.305553 4.884328 4.015004 11 12 11 H 0.000000 12 H 2.625561 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683991 -0.136420 1.204836 2 6 0 -0.683991 0.136420 1.204836 3 6 0 -1.348648 0.213299 -0.000613 4 6 0 -0.683991 -0.139038 -1.221744 5 6 0 0.683991 0.139038 -1.221744 6 6 0 1.348648 -0.213299 -0.000613 7 1 0 1.193341 -0.300263 2.164247 8 1 0 -1.193341 0.300263 2.164247 9 1 0 -2.356952 0.639484 -0.082992 10 1 0 -1.182003 -0.749435 -1.976128 11 1 0 1.182003 0.749435 -1.976128 12 1 0 2.356952 -0.639484 -0.082992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8000553 5.5443886 2.9389404 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7965159682 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708928 0.000000 0.000000 -0.705281 Ang= -89.70 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 9 Cut=1.00D-07 Err=2.21D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.955739171809E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011670723 0.013495581 0.002420406 2 6 0.011670723 -0.013495581 0.002420406 3 6 -0.000154892 0.015852898 -0.016218259 4 6 0.004411247 -0.019382465 0.026151628 5 6 -0.004411247 0.019382465 0.026151628 6 6 0.000154892 -0.015852898 -0.016218259 7 1 -0.002862564 0.002347416 -0.000926700 8 1 0.002862564 -0.002347416 -0.000926700 9 1 0.004054885 0.012466428 0.002314929 10 1 0.009645520 -0.017797071 -0.013742004 11 1 -0.009645520 0.017797071 -0.013742004 12 1 -0.004054885 -0.012466428 0.002314929 ------------------------------------------------------------------- Cartesian Forces: Max 0.026151628 RMS 0.012265585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020969572 RMS 0.007495672 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.73D-02 DEPred=-6.46D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-01 DXNew= 8.4853D-01 2.9114D+00 Trust test= 8.87D-01 RLast= 9.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00730 0.00754 0.00889 0.01183 0.01344 Eigenvalues --- 0.01578 0.01610 0.01904 0.03252 0.15210 Eigenvalues --- 0.15662 0.15888 0.15903 0.15998 0.16212 Eigenvalues --- 0.20270 0.20564 0.22003 0.26068 0.29301 Eigenvalues --- 0.30254 0.36355 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38782 0.46303 0.63997 RFO step: Lambda=-3.74145642D-02 EMin= 7.29868516D-03 Quartic linear search produced a step of 0.86134. Iteration 1 RMS(Cart)= 0.09997981 RMS(Int)= 0.07924511 Iteration 2 RMS(Cart)= 0.07224211 RMS(Int)= 0.01471602 Iteration 3 RMS(Cart)= 0.00593226 RMS(Int)= 0.01235498 Iteration 4 RMS(Cart)= 0.00005769 RMS(Int)= 0.01235486 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01235486 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63603 0.02097 -0.14799 0.18499 0.04836 2.68439 R2 2.60535 0.00454 0.02657 -0.01974 0.01230 2.61765 R3 2.07591 0.00075 0.03004 -0.01744 0.01260 2.08850 R4 2.60535 0.00454 0.02657 -0.01974 0.01230 2.61765 R5 2.07591 0.00075 0.03004 -0.01744 0.01260 2.08850 R6 2.71034 -0.01472 -0.06202 -0.03269 -0.10061 2.60973 R7 2.07448 0.00073 0.02993 -0.01773 0.01220 2.08669 R8 2.63798 0.00412 -0.03626 0.03029 -0.01679 2.62119 R9 2.06118 0.00194 0.02480 -0.01077 0.01403 2.07521 R10 2.71034 -0.01472 -0.06202 -0.03269 -0.10061 2.60973 R11 2.06118 0.00194 0.02480 -0.01077 0.01403 2.07521 R12 2.07448 0.00073 0.02993 -0.01773 0.01220 2.08669 A1 2.07566 -0.00046 0.00640 0.00697 0.00412 2.07978 A2 2.07588 0.00337 -0.00903 0.02257 0.01802 2.09391 A3 2.13149 -0.00292 0.00261 -0.02911 -0.02201 2.10948 A4 2.07566 -0.00046 0.00640 0.00697 0.00412 2.07978 A5 2.07588 0.00337 -0.00903 0.02257 0.01802 2.09391 A6 2.13149 -0.00292 0.00261 -0.02911 -0.02201 2.10948 A7 2.10286 -0.00392 0.05745 -0.03573 -0.00528 2.09758 A8 2.12947 0.00026 -0.00858 -0.00580 -0.00134 2.12814 A9 2.04556 0.00342 -0.05220 0.04553 0.00623 2.05180 A10 1.98799 0.00992 0.08261 0.05582 0.09524 2.08323 A11 2.11151 -0.00430 -0.06424 -0.00350 -0.04873 2.06277 A12 2.16387 -0.00572 -0.02920 -0.03246 -0.04158 2.12229 A13 1.98799 0.00992 0.08261 0.05582 0.09524 2.08323 A14 2.16387 -0.00572 -0.02920 -0.03246 -0.04158 2.12229 A15 2.11151 -0.00430 -0.06424 -0.00350 -0.04873 2.06277 A16 2.10286 -0.00392 0.05745 -0.03573 -0.00528 2.09758 A17 2.12947 0.00026 -0.00858 -0.00580 -0.00134 2.12814 A18 2.04556 0.00342 -0.05220 0.04553 0.00623 2.05180 D1 0.09054 -0.00146 -0.01152 0.00658 -0.00467 0.08587 D2 -3.03277 -0.00105 -0.01071 -0.01868 -0.02970 -3.06247 D3 -3.03277 -0.00105 -0.01071 -0.01868 -0.02970 -3.06247 D4 0.12710 -0.00064 -0.00990 -0.04394 -0.05474 0.07236 D5 0.12985 -0.00366 -0.07623 -0.03057 -0.10774 0.02212 D6 -2.89831 -0.00122 -0.02766 -0.07627 -0.10414 -3.00245 D7 -3.03063 -0.00402 -0.07719 -0.00389 -0.08203 -3.11266 D8 0.22440 -0.00157 -0.02862 -0.04959 -0.07843 0.14596 D9 0.12985 -0.00366 -0.07623 -0.03057 -0.10774 0.02212 D10 -2.89831 -0.00122 -0.02766 -0.07627 -0.10414 -3.00245 D11 -3.03063 -0.00402 -0.07719 -0.00389 -0.08203 -3.11266 D12 0.22440 -0.00157 -0.02862 -0.04959 -0.07843 0.14596 D13 -0.56149 0.01374 0.25080 0.07234 0.32396 -0.23753 D14 2.37566 0.01265 0.18067 0.16981 0.34689 2.72255 D15 2.47198 0.01124 0.20581 0.11295 0.32007 2.79205 D16 -0.87406 0.01015 0.13567 0.21042 0.34301 -0.53106 D17 0.74575 -0.01169 -0.33722 -0.05136 -0.39970 0.34604 D18 -2.18436 -0.01084 -0.26192 -0.15653 -0.42328 -2.60764 D19 -2.18436 -0.01084 -0.26192 -0.15653 -0.42328 -2.60764 D20 1.16871 -0.00999 -0.18662 -0.26170 -0.44685 0.72186 D21 -0.56149 0.01374 0.25080 0.07234 0.32396 -0.23753 D22 2.47198 0.01124 0.20581 0.11295 0.32007 2.79205 D23 2.37566 0.01265 0.18067 0.16981 0.34689 2.72255 D24 -0.87406 0.01015 0.13567 0.21042 0.34301 -0.53106 Item Value Threshold Converged? Maximum Force 0.020970 0.000450 NO RMS Force 0.007496 0.000300 NO Maximum Displacement 0.699921 0.001800 NO RMS Displacement 0.171365 0.001200 NO Predicted change in Energy=-4.628476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710238 0.005496 1.217197 2 6 0 0.710238 -0.005496 1.217197 3 6 0 1.385613 0.041200 0.008700 4 6 0 0.682361 0.124007 -1.176953 5 6 0 -0.682361 -0.124007 -1.176953 6 6 0 -1.385613 -0.041200 0.008700 7 1 0 -1.262083 0.044399 2.173960 8 1 0 1.262083 -0.044399 2.173960 9 1 0 2.479623 -0.094645 -0.054617 10 1 0 1.189419 0.551878 -2.052030 11 1 0 -1.189419 -0.551878 -2.052030 12 1 0 -2.479623 0.094645 -0.054617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420519 0.000000 3 C 2.419572 1.385199 0.000000 4 C 2.772243 2.397812 1.381011 0.000000 5 C 2.397812 2.772243 2.389473 1.387074 0.000000 6 C 1.385199 2.419572 2.772450 2.389473 1.381011 7 H 1.105189 2.192701 3.420330 3.875025 3.404858 8 H 2.192701 1.105189 2.170470 3.404858 3.875025 9 H 3.435513 2.180866 1.104228 2.130164 3.355390 10 H 3.820350 3.350840 2.132110 1.098154 2.173969 11 H 3.350840 3.820350 3.350990 2.173969 1.098154 12 H 2.180866 3.435513 3.866123 3.355390 2.130164 6 7 8 9 10 6 C 0.000000 7 H 2.170470 0.000000 8 H 3.420330 2.525728 0.000000 9 H 3.866123 4.357322 2.539976 0.000000 10 H 3.350990 4.911862 4.268468 2.464200 0.000000 11 H 2.132110 4.268468 4.911862 4.202450 2.622431 12 H 1.104228 2.539976 4.357322 4.962856 4.202450 11 12 11 H 0.000000 12 H 2.464200 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054471 -0.708168 1.200008 2 6 0 0.054471 0.708168 1.200008 3 6 0 0.054471 1.385154 -0.008490 4 6 0 -0.076646 0.689289 -1.194142 5 6 0 0.076646 -0.689289 -1.194142 6 6 0 -0.054471 -1.385154 -0.008490 7 1 0 -0.131346 -1.256015 2.156771 8 1 0 0.131346 1.256015 2.156771 9 1 0 0.265451 2.467189 -0.071806 10 1 0 -0.468524 1.224652 -2.069220 11 1 0 0.468524 -1.224652 -2.069220 12 1 0 -0.265451 -2.467189 -0.071806 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7651664 5.6872726 2.8910939 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.8887669169 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.736294 0.000000 0.000000 0.676662 Ang= 85.17 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 10 Cut=1.00D-07 Err=1.89D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.547274230309E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.022353021 0.004833114 0.011925792 2 6 -0.022353021 -0.004833114 0.011925792 3 6 0.016792605 -0.003115624 0.012413662 4 6 -0.000403171 0.007334095 -0.016479402 5 6 0.000403171 -0.007334095 -0.016479402 6 6 -0.016792605 0.003115624 0.012413662 7 1 0.002943660 0.000531847 -0.004002945 8 1 -0.002943660 -0.000531847 -0.004002945 9 1 -0.000402053 0.008941403 0.004732354 10 1 0.001750271 -0.014171190 -0.008589460 11 1 -0.001750271 0.014171190 -0.008589460 12 1 0.000402053 -0.008941403 0.004732354 ------------------------------------------------------------------- Cartesian Forces: Max 0.022353021 RMS 0.010115178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026757202 RMS 0.007443451 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.08D-02 DEPred=-4.63D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.32D+00 DXNew= 1.4270D+00 3.9531D+00 Trust test= 8.83D-01 RLast= 1.32D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.00779 0.00868 0.01120 0.01322 Eigenvalues --- 0.01507 0.01606 0.01862 0.02428 0.15739 Eigenvalues --- 0.15785 0.15905 0.16000 0.16072 0.16265 Eigenvalues --- 0.21322 0.21647 0.22003 0.28105 0.29425 Eigenvalues --- 0.33287 0.37175 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37934 0.44292 0.46520 0.64005 RFO step: Lambda=-2.35605037D-02 EMin= 7.11417602D-03 Quartic linear search produced a step of 0.44235. Iteration 1 RMS(Cart)= 0.09917427 RMS(Int)= 0.04885000 Iteration 2 RMS(Cart)= 0.03884780 RMS(Int)= 0.00457924 Iteration 3 RMS(Cart)= 0.00176676 RMS(Int)= 0.00392729 Iteration 4 RMS(Cart)= 0.00000436 RMS(Int)= 0.00392729 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00392729 ClnCor: largest displacement from symmetrization is 3.35D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68439 -0.01957 0.02139 -0.09295 -0.06824 2.61615 R2 2.61765 0.00978 0.00544 0.00577 0.01290 2.63054 R3 2.08850 -0.00492 0.00557 -0.02032 -0.01475 2.07376 R4 2.61765 0.00978 0.00544 0.00577 0.01290 2.63054 R5 2.08850 -0.00492 0.00557 -0.02032 -0.01475 2.07376 R6 2.60973 0.02676 -0.04450 0.10830 0.06216 2.67189 R7 2.08669 -0.00177 0.00540 -0.01125 -0.00585 2.08084 R8 2.62119 0.01123 -0.00743 0.03046 0.01971 2.64090 R9 2.07521 0.00213 0.00620 0.00001 0.00621 2.08142 R10 2.60973 0.02676 -0.04450 0.10830 0.06216 2.67189 R11 2.07521 0.00213 0.00620 0.00001 0.00621 2.08142 R12 2.08669 -0.00177 0.00540 -0.01125 -0.00585 2.08084 A1 2.07978 0.00540 0.00182 0.02324 0.02183 2.10161 A2 2.09391 -0.00330 0.00797 -0.01978 -0.01029 2.08362 A3 2.10948 -0.00211 -0.00974 -0.00349 -0.01175 2.09773 A4 2.07978 0.00540 0.00182 0.02324 0.02183 2.10161 A5 2.09391 -0.00330 0.00797 -0.01978 -0.01029 2.08362 A6 2.10948 -0.00211 -0.00974 -0.00349 -0.01175 2.09773 A7 2.09758 0.00007 -0.00233 0.00608 -0.00503 2.09255 A8 2.12814 -0.00446 -0.00059 -0.03050 -0.02771 2.10043 A9 2.05180 0.00456 0.00276 0.03123 0.03746 2.08926 A10 2.08323 -0.00481 0.04213 -0.02467 0.00265 2.08588 A11 2.06277 0.00594 -0.02156 0.04639 0.02968 2.09245 A12 2.12229 -0.00099 -0.01839 -0.00675 -0.02032 2.10197 A13 2.08323 -0.00481 0.04213 -0.02467 0.00265 2.08588 A14 2.12229 -0.00099 -0.01839 -0.00675 -0.02032 2.10197 A15 2.06277 0.00594 -0.02156 0.04639 0.02968 2.09245 A16 2.09758 0.00007 -0.00233 0.00608 -0.00503 2.09255 A17 2.12814 -0.00446 -0.00059 -0.03050 -0.02771 2.10043 A18 2.05180 0.00456 0.00276 0.03123 0.03746 2.08926 D1 0.08587 -0.00063 -0.00207 -0.02849 -0.02893 0.05695 D2 -3.06247 -0.00087 -0.01314 -0.03296 -0.04502 -3.10749 D3 -3.06247 -0.00087 -0.01314 -0.03296 -0.04502 -3.10749 D4 0.07236 -0.00110 -0.02421 -0.03743 -0.06111 0.01126 D5 0.02212 -0.00077 -0.04766 0.01360 -0.03372 -0.01161 D6 -3.00245 -0.00294 -0.04607 -0.05850 -0.10381 -3.10626 D7 -3.11266 -0.00052 -0.03629 0.01817 -0.01751 -3.13017 D8 0.14596 -0.00269 -0.03470 -0.05392 -0.08760 0.05836 D9 0.02212 -0.00077 -0.04766 0.01360 -0.03372 -0.01161 D10 -3.00245 -0.00294 -0.04607 -0.05850 -0.10381 -3.10626 D11 -3.11266 -0.00052 -0.03629 0.01817 -0.01751 -3.13017 D12 0.14596 -0.00269 -0.03470 -0.05392 -0.08760 0.05836 D13 -0.23753 0.00357 0.14330 0.01687 0.15862 -0.07891 D14 2.72255 0.00433 0.15345 0.10655 0.25899 2.98154 D15 2.79205 0.00506 0.14158 0.08187 0.22399 3.01605 D16 -0.53106 0.00583 0.15173 0.17155 0.32437 -0.20669 D17 0.34604 -0.00690 -0.17681 -0.04247 -0.22288 0.12317 D18 -2.60764 -0.00842 -0.18724 -0.14090 -0.32919 -2.93683 D19 -2.60764 -0.00842 -0.18724 -0.14090 -0.32919 -2.93683 D20 0.72186 -0.00993 -0.19766 -0.23933 -0.43551 0.28636 D21 -0.23753 0.00357 0.14330 0.01687 0.15862 -0.07891 D22 2.79205 0.00506 0.14158 0.08187 0.22399 3.01605 D23 2.72255 0.00433 0.15345 0.10655 0.25899 2.98154 D24 -0.53106 0.00583 0.15173 0.17155 0.32437 -0.20669 Item Value Threshold Converged? Maximum Force 0.026757 0.000450 NO RMS Force 0.007443 0.000300 NO Maximum Displacement 0.566262 0.001800 NO RMS Displacement 0.133357 0.001200 NO Predicted change in Energy=-2.122840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692128 -0.010245 1.226029 2 6 0 0.692128 0.010245 1.226029 3 6 0 1.396231 0.054847 0.026038 4 6 0 0.695700 0.065227 -1.202081 5 6 0 -0.695700 -0.065227 -1.202081 6 6 0 -1.396231 -0.054847 0.026038 7 1 0 -1.230573 -0.012832 2.182232 8 1 0 1.230573 0.012832 2.182232 9 1 0 2.497228 0.037557 0.026080 10 1 0 1.238542 0.252225 -2.142041 11 1 0 -1.238542 -0.252225 -2.142041 12 1 0 -2.497228 -0.037557 0.026080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384407 0.000000 3 C 2.409451 1.392023 0.000000 4 C 2.797764 2.428736 1.413905 0.000000 5 C 2.428736 2.797764 2.428759 1.397502 0.000000 6 C 1.392023 2.409451 2.794615 2.428759 1.413905 7 H 1.097385 2.147471 3.399095 3.894894 3.426720 8 H 2.147471 1.097385 2.162956 3.426720 3.894894 9 H 3.407954 2.167720 1.101133 2.180516 3.422533 10 H 3.891051 3.420676 2.182749 1.101441 2.173843 11 H 3.420676 3.891051 3.425915 2.173843 1.101441 12 H 2.167720 3.407954 3.894555 3.422533 2.180516 6 7 8 9 10 6 C 0.000000 7 H 2.162956 0.000000 8 H 3.399095 2.461280 0.000000 9 H 3.894555 4.306742 2.500803 0.000000 10 H 3.425915 4.986595 4.330902 2.516172 0.000000 11 H 2.182749 4.330902 4.986595 4.329054 2.527928 12 H 1.101133 2.500803 4.306742 4.995021 4.329054 11 12 11 H 0.000000 12 H 2.516172 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690007 -0.055096 1.208592 2 6 0 0.690007 0.055096 1.208592 3 6 0 1.389737 0.145254 0.008601 4 6 0 0.690007 0.110194 -1.219519 5 6 0 -0.690007 -0.110194 -1.219519 6 6 0 -1.389737 -0.145254 0.008601 7 1 0 -1.227152 -0.092588 2.164795 8 1 0 1.227152 0.092588 2.164795 9 1 0 2.489539 0.199382 0.008643 10 1 0 1.219584 0.331994 -2.159479 11 1 0 -1.219584 -0.331994 -2.159479 12 1 0 -2.489539 -0.199382 0.008643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6833714 5.6322313 2.8330326 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.4537732054 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752138 0.000000 0.000000 0.659006 Ang= 82.45 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 13 Cut=1.00D-07 Err=1.12D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.383875713695E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013827286 -0.001143961 -0.002107957 2 6 0.013827286 0.001143961 -0.002107957 3 6 -0.006934707 -0.001497757 -0.015907087 4 6 0.000983440 0.002809294 0.015482784 5 6 -0.000983440 -0.002809294 0.015482784 6 6 0.006934707 0.001497757 -0.015907087 7 1 -0.002252762 0.000608529 0.001523111 8 1 0.002252762 -0.000608529 0.001523111 9 1 -0.001696568 0.003163477 -0.000291056 10 1 -0.000273695 -0.006527389 0.001300205 11 1 0.000273695 0.006527389 0.001300205 12 1 0.001696568 -0.003163477 -0.000291056 ------------------------------------------------------------------- Cartesian Forces: Max 0.015907087 RMS 0.006724742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017933354 RMS 0.004487844 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.63D-02 DEPred=-2.12D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.4000D+00 3.0326D+00 Trust test= 7.70D-01 RLast= 1.01D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00675 0.00756 0.01015 0.01098 0.01295 Eigenvalues --- 0.01429 0.01615 0.01863 0.02054 0.15951 Eigenvalues --- 0.15959 0.15984 0.15997 0.16118 0.16304 Eigenvalues --- 0.21469 0.21959 0.22002 0.28935 0.29453 Eigenvalues --- 0.34467 0.37166 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.38679 0.46628 0.52804 0.66088 RFO step: Lambda=-6.70737068D-03 EMin= 6.75077224D-03 Quartic linear search produced a step of 0.17890. Iteration 1 RMS(Cart)= 0.06613096 RMS(Int)= 0.01021067 Iteration 2 RMS(Cart)= 0.00668095 RMS(Int)= 0.00079369 Iteration 3 RMS(Cart)= 0.00007441 RMS(Int)= 0.00078953 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078953 ClnCor: largest displacement from symmetrization is 8.17D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61615 0.01421 -0.01221 0.02300 0.01050 2.62665 R2 2.63054 -0.00145 0.00231 0.00570 0.00786 2.63840 R3 2.07376 0.00243 -0.00264 0.00994 0.00730 2.08106 R4 2.63054 -0.00145 0.00231 0.00570 0.00786 2.63840 R5 2.07376 0.00243 -0.00264 0.00994 0.00730 2.08106 R6 2.67189 -0.01793 0.01112 -0.06001 -0.04873 2.62316 R7 2.08084 -0.00175 -0.00105 -0.00060 -0.00164 2.07920 R8 2.64090 -0.00623 0.00353 -0.02581 -0.02200 2.61889 R9 2.08142 -0.00235 0.00111 -0.00169 -0.00058 2.08084 R10 2.67189 -0.01793 0.01112 -0.06001 -0.04873 2.62316 R11 2.08142 -0.00235 0.00111 -0.00169 -0.00058 2.08084 R12 2.08084 -0.00175 -0.00105 -0.00060 -0.00164 2.07920 A1 2.10161 -0.00375 0.00390 -0.01136 -0.00818 2.09343 A2 2.08362 0.00312 -0.00184 0.01108 0.00933 2.09295 A3 2.09773 0.00065 -0.00210 0.00102 -0.00098 2.09675 A4 2.10161 -0.00375 0.00390 -0.01136 -0.00818 2.09343 A5 2.08362 0.00312 -0.00184 0.01108 0.00933 2.09295 A6 2.09773 0.00065 -0.00210 0.00102 -0.00098 2.09675 A7 2.09255 -0.00042 -0.00090 0.00011 -0.00155 2.09100 A8 2.10043 0.00055 -0.00496 0.00323 -0.00234 2.09808 A9 2.08926 -0.00011 0.00670 -0.00132 0.00474 2.09400 A10 2.08588 0.00427 0.00047 0.01355 0.01231 2.09820 A11 2.09245 -0.00222 0.00531 -0.00491 -0.00186 2.09059 A12 2.10197 -0.00196 -0.00364 -0.00208 -0.00794 2.09402 A13 2.08588 0.00427 0.00047 0.01355 0.01231 2.09820 A14 2.10197 -0.00196 -0.00364 -0.00208 -0.00794 2.09402 A15 2.09245 -0.00222 0.00531 -0.00491 -0.00186 2.09059 A16 2.09255 -0.00042 -0.00090 0.00011 -0.00155 2.09100 A17 2.10043 0.00055 -0.00496 0.00323 -0.00234 2.09808 A18 2.08926 -0.00011 0.00670 -0.00132 0.00474 2.09400 D1 0.05695 -0.00109 -0.00517 -0.06145 -0.06630 -0.00936 D2 -3.10749 -0.00042 -0.00805 -0.02422 -0.03190 -3.13939 D3 -3.10749 -0.00042 -0.00805 -0.02422 -0.03190 -3.13939 D4 0.01126 0.00025 -0.01093 0.01300 0.00250 0.01376 D5 -0.01161 0.00031 -0.00603 0.03760 0.03169 0.02008 D6 -3.10626 -0.00019 -0.01857 -0.01233 -0.03051 -3.13677 D7 -3.13017 -0.00040 -0.00313 -0.00006 -0.00293 -3.13309 D8 0.05836 -0.00090 -0.01567 -0.04999 -0.06513 -0.00676 D9 -0.01161 0.00031 -0.00603 0.03760 0.03169 0.02008 D10 -3.10626 -0.00019 -0.01857 -0.01233 -0.03051 -3.13677 D11 -3.13017 -0.00040 -0.00313 -0.00006 -0.00293 -3.13309 D12 0.05836 -0.00090 -0.01567 -0.04999 -0.06513 -0.00676 D13 -0.07891 0.00116 0.02838 0.00899 0.03720 -0.04172 D14 2.98154 0.00236 0.04633 0.10115 0.14771 3.12925 D15 3.01605 0.00167 0.04007 0.05872 0.09906 3.11511 D16 -0.20669 0.00288 0.05803 0.15089 0.20958 0.00289 D17 0.12317 -0.00126 -0.03987 -0.03025 -0.07046 0.05271 D18 -2.93683 -0.00247 -0.05889 -0.12280 -0.18149 -3.11832 D19 -2.93683 -0.00247 -0.05889 -0.12280 -0.18149 -3.11832 D20 0.28636 -0.00367 -0.07791 -0.21534 -0.29251 -0.00616 D21 -0.07891 0.00116 0.02838 0.00899 0.03720 -0.04172 D22 3.01605 0.00167 0.04007 0.05872 0.09906 3.11511 D23 2.98154 0.00236 0.04633 0.10115 0.14771 3.12925 D24 -0.20669 0.00288 0.05803 0.15089 0.20958 0.00289 Item Value Threshold Converged? Maximum Force 0.017933 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.330718 0.001800 NO RMS Displacement 0.071226 0.001200 NO Predicted change in Energy=-4.224638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694250 -0.031870 1.226338 2 6 0 0.694250 0.031870 1.226338 3 6 0 1.390695 0.058175 0.016546 4 6 0 0.691488 0.044675 -1.182538 5 6 0 -0.691488 -0.044675 -1.182538 6 6 0 -1.390695 -0.058175 0.016546 7 1 0 -1.243222 -0.050499 2.180818 8 1 0 1.243222 0.050499 2.180818 9 1 0 2.489991 0.104029 0.011438 10 1 0 1.240744 0.077217 -2.136346 11 1 0 -1.240744 -0.077217 -2.136346 12 1 0 -2.489991 -0.104029 0.011438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389963 0.000000 3 C 2.412199 1.396182 0.000000 4 C 2.780074 2.408911 1.388118 0.000000 5 C 2.408911 2.780074 2.404966 1.385859 0.000000 6 C 1.396182 2.412199 2.783822 2.404966 1.388118 7 H 1.101249 2.161392 3.410777 3.881278 3.408314 8 H 2.161392 1.101249 2.169305 3.408314 3.881278 9 H 3.410842 2.169303 1.100265 2.159564 3.401397 10 H 3.881205 3.407104 2.158192 1.101132 2.158270 11 H 3.407104 3.881205 3.402608 2.158270 1.101132 12 H 2.169303 3.410842 3.884078 3.401397 2.159564 6 7 8 9 10 6 C 0.000000 7 H 2.169305 0.000000 8 H 3.410777 2.488494 0.000000 9 H 3.884078 4.320529 2.502701 0.000000 10 H 3.402608 4.982400 4.317248 2.484817 0.000000 11 H 2.158192 4.317248 4.982400 4.308621 2.486289 12 H 1.100265 2.502701 4.320529 4.984327 4.308621 11 12 11 H 0.000000 12 H 2.484817 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685358 0.115252 1.206434 2 6 0 0.685358 -0.115252 1.206434 3 6 0 1.371688 -0.236407 -0.003359 4 6 0 0.685358 -0.102153 -1.202442 5 6 0 -0.685358 0.102153 -1.202442 6 6 0 -1.371688 0.236407 -0.003359 7 1 0 -1.225912 0.212811 2.160914 8 1 0 1.225912 -0.212811 2.160914 9 1 0 2.455933 -0.423408 -0.008466 10 1 0 1.229125 -0.186171 -2.156250 11 1 0 -1.229125 0.186171 -2.156250 12 1 0 -2.455933 0.423408 -0.008466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7190219 5.7155041 2.8588220 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.7640537147 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990478 0.000000 0.000000 0.137672 Ang= 15.83 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 13 Cut=1.00D-07 Err=6.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.353599139802E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005469497 0.001730142 0.002075179 2 6 0.005469497 -0.001730142 0.002075179 3 6 0.004820706 0.002923603 0.006369422 4 6 0.009604167 -0.003691319 -0.008059053 5 6 -0.009604167 0.003691319 -0.008059053 6 6 -0.004820706 -0.002923603 0.006369422 7 1 0.000069576 -0.000130489 -0.001020663 8 1 -0.000069576 0.000130489 -0.001020663 9 1 -0.000261902 0.000054291 0.000588854 10 1 -0.000171593 0.000185550 0.000046262 11 1 0.000171593 -0.000185550 0.000046262 12 1 0.000261902 -0.000054291 0.000588854 ------------------------------------------------------------------- Cartesian Forces: Max 0.009604167 RMS 0.003957647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012734359 RMS 0.002669190 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.03D-03 DEPred=-4.22D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 4.0363D+00 1.7376D+00 Trust test= 7.17D-01 RLast= 5.79D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00740 0.01087 0.01252 0.01314 Eigenvalues --- 0.01419 0.01564 0.01856 0.01976 0.15979 Eigenvalues --- 0.15995 0.15998 0.15999 0.16124 0.16323 Eigenvalues --- 0.21553 0.21986 0.22000 0.29453 0.29464 Eigenvalues --- 0.35263 0.37182 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.40216 0.46599 0.50188 0.73760 RFO step: Lambda=-1.31176250D-03 EMin= 6.66953661D-03 Quartic linear search produced a step of -0.12087. Iteration 1 RMS(Cart)= 0.02291116 RMS(Int)= 0.00067954 Iteration 2 RMS(Cart)= 0.00068634 RMS(Int)= 0.00036273 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00036273 ClnCor: largest displacement from symmetrization is 1.35D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62665 0.00650 -0.00127 0.03948 0.03841 2.66506 R2 2.63840 0.00150 -0.00095 -0.00279 -0.00364 2.63476 R3 2.08106 -0.00092 -0.00088 -0.00368 -0.00456 2.07650 R4 2.63840 0.00150 -0.00095 -0.00279 -0.00364 2.63476 R5 2.08106 -0.00092 -0.00088 -0.00368 -0.00456 2.07650 R6 2.62316 0.00867 0.00589 0.00958 0.01537 2.63853 R7 2.07920 -0.00026 0.00020 -0.00591 -0.00571 2.07349 R8 2.61889 0.01273 0.00266 0.02476 0.02721 2.64610 R9 2.08084 -0.00012 0.00007 -0.00465 -0.00458 2.07626 R10 2.62316 0.00867 0.00589 0.00958 0.01537 2.63853 R11 2.08084 -0.00012 0.00007 -0.00465 -0.00458 2.07626 R12 2.07920 -0.00026 0.00020 -0.00591 -0.00571 2.07349 A1 2.09343 0.00130 0.00099 0.00024 0.00100 2.09442 A2 2.09295 -0.00018 -0.00113 0.00419 0.00321 2.09616 A3 2.09675 -0.00112 0.00012 -0.00446 -0.00420 2.09255 A4 2.09343 0.00130 0.00099 0.00024 0.00100 2.09442 A5 2.09295 -0.00018 -0.00113 0.00419 0.00321 2.09616 A6 2.09675 -0.00112 0.00012 -0.00446 -0.00420 2.09255 A7 2.09100 0.00037 0.00019 -0.00006 -0.00042 2.09058 A8 2.09808 -0.00079 0.00028 -0.00705 -0.00648 2.09160 A9 2.09400 0.00043 -0.00057 0.00728 0.00699 2.10100 A10 2.09820 -0.00164 -0.00149 0.00222 -0.00082 2.09737 A11 2.09059 0.00096 0.00022 0.00395 0.00392 2.09451 A12 2.09402 0.00071 0.00096 -0.00451 -0.00378 2.09025 A13 2.09820 -0.00164 -0.00149 0.00222 -0.00082 2.09737 A14 2.09402 0.00071 0.00096 -0.00451 -0.00378 2.09025 A15 2.09059 0.00096 0.00022 0.00395 0.00392 2.09451 A16 2.09100 0.00037 0.00019 -0.00006 -0.00042 2.09058 A17 2.09808 -0.00079 0.00028 -0.00705 -0.00648 2.09160 A18 2.09400 0.00043 -0.00057 0.00728 0.00699 2.10100 D1 -0.00936 0.00031 0.00801 -0.02385 -0.01594 -0.02530 D2 -3.13939 0.00002 0.00386 -0.02084 -0.01712 3.12667 D3 -3.13939 0.00002 0.00386 -0.02084 -0.01712 3.12667 D4 0.01376 -0.00028 -0.00030 -0.01784 -0.01830 -0.00455 D5 0.02008 -0.00056 -0.00383 -0.01322 -0.01714 0.00294 D6 -3.13677 -0.00006 0.00369 -0.00047 0.00301 -3.13376 D7 -3.13309 -0.00026 0.00035 -0.01617 -0.01591 3.13418 D8 -0.00676 0.00024 0.00787 -0.00343 0.00424 -0.00253 D9 0.02008 -0.00056 -0.00383 -0.01322 -0.01714 0.00294 D10 -3.13677 -0.00006 0.00369 -0.00047 0.00301 -3.13376 D11 -3.13309 -0.00026 0.00035 -0.01617 -0.01591 3.13418 D12 -0.00676 0.00024 0.00787 -0.00343 0.00424 -0.00253 D13 -0.04172 0.00113 -0.00450 0.08787 0.08334 0.04162 D14 3.12925 0.00013 -0.01785 0.02253 0.00445 3.13370 D15 3.11511 0.00065 -0.01197 0.07528 0.06320 -3.10488 D16 0.00289 -0.00035 -0.02533 0.00994 -0.01569 -0.01280 D17 0.05271 -0.00146 0.00852 -0.12549 -0.11693 -0.06423 D18 -3.11832 -0.00045 0.02194 -0.05988 -0.03811 3.12676 D19 -3.11832 -0.00045 0.02194 -0.05988 -0.03811 3.12676 D20 -0.00616 0.00056 0.03536 0.00573 0.04072 0.03456 D21 -0.04172 0.00113 -0.00450 0.08787 0.08334 0.04162 D22 3.11511 0.00065 -0.01197 0.07528 0.06320 -3.10488 D23 3.12925 0.00013 -0.01785 0.02253 0.00445 3.13370 D24 0.00289 -0.00035 -0.02533 0.00994 -0.01569 -0.01280 Item Value Threshold Converged? Maximum Force 0.012734 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.073438 0.001800 NO RMS Displacement 0.022874 0.001200 NO Predicted change in Energy=-7.601900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704034 -0.039537 1.226402 2 6 0 0.704034 0.039537 1.226402 3 6 0 1.400956 0.063375 0.019058 4 6 0 0.700021 0.012298 -1.187424 5 6 0 -0.700021 -0.012298 -1.187424 6 6 0 -1.400956 -0.063375 0.019058 7 1 0 -1.254144 -0.072593 2.177048 8 1 0 1.254144 0.072593 2.177048 9 1 0 2.496859 0.117495 0.022236 10 1 0 1.245049 0.038355 -2.141063 11 1 0 -1.245049 -0.038355 -2.141063 12 1 0 -2.496859 -0.117495 0.022236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410287 0.000000 3 C 2.428839 1.394255 0.000000 4 C 2.792959 2.413984 1.396252 0.000000 5 C 2.413984 2.792959 2.423929 1.400258 0.000000 6 C 1.394255 2.428839 2.804778 2.423929 1.396252 7 H 1.098836 2.179625 3.424174 3.891741 3.410332 8 H 2.179625 1.098836 2.162998 3.410332 3.891741 9 H 3.423506 2.161091 1.097243 2.168634 3.420551 10 H 3.891634 3.410648 2.165885 1.098709 2.166862 11 H 3.410648 3.891634 3.417282 2.166862 1.098709 12 H 2.161091 3.423506 3.902011 3.420551 2.168634 6 7 8 9 10 6 C 0.000000 7 H 2.162998 0.000000 8 H 3.424174 2.512487 0.000000 9 H 3.902011 4.330055 2.487885 0.000000 10 H 3.417282 4.990427 4.318257 2.500631 0.000000 11 H 2.165885 4.318257 4.990427 4.325047 2.491279 12 H 1.097243 2.487885 4.330055 4.999244 4.325047 11 12 11 H 0.000000 12 H 2.500631 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013536 0.705014 1.207048 2 6 0 0.013536 -0.705014 1.207048 3 6 0 0.011647 -1.402341 -0.000296 4 6 0 -0.013536 -0.699998 -1.206779 5 6 0 0.013536 0.699998 -1.206779 6 6 0 -0.011647 1.402341 -0.000296 7 1 0 -0.026275 1.255969 2.157694 8 1 0 0.026275 -1.255969 2.157694 9 1 0 0.025299 -2.499494 0.002882 10 1 0 -0.007604 -1.245617 -2.160417 11 1 0 0.007604 1.245617 -2.160417 12 1 0 -0.025299 2.499494 0.002882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6962098 5.6277662 2.8312473 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.4749127735 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.765716 0.000000 0.000000 0.643179 Ang= 80.06 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 13 Cut=1.00D-07 Err=2.93D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.354772513953E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014798661 0.001953626 -0.000959015 2 6 -0.014798661 -0.001953626 -0.000959015 3 6 -0.004911182 -0.001605882 0.000909759 4 6 -0.006630200 0.005966447 0.000669623 5 6 0.006630200 -0.005966447 0.000669623 6 6 0.004911182 0.001605882 0.000909759 7 1 0.000847884 -0.000134685 0.000433578 8 1 -0.000847884 0.000134685 0.000433578 9 1 0.001514797 -0.000148975 -0.000610048 10 1 0.000312265 -0.000962102 -0.000443897 11 1 -0.000312265 0.000962102 -0.000443897 12 1 -0.001514797 0.000148975 -0.000610048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014798661 RMS 0.004321160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016873679 RMS 0.002713632 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.17D-04 DEPred=-7.60D-04 R=-1.54D-01 Trust test=-1.54D-01 RLast= 2.15D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54189. Iteration 1 RMS(Cart)= 0.01234654 RMS(Int)= 0.00018841 Iteration 2 RMS(Cart)= 0.00020900 RMS(Int)= 0.00009775 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009775 ClnCor: largest displacement from symmetrization is 2.80D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.01687 -0.02081 0.00000 -0.02085 2.64421 R2 2.63476 -0.00103 0.00197 0.00000 0.00195 2.63672 R3 2.07650 -0.00005 0.00247 0.00000 0.00247 2.07897 R4 2.63476 -0.00103 0.00197 0.00000 0.00195 2.63672 R5 2.07650 -0.00005 0.00247 0.00000 0.00247 2.07897 R6 2.63853 -0.00139 -0.00833 0.00000 -0.00831 2.63022 R7 2.07349 0.00150 0.00309 0.00000 0.00309 2.07658 R8 2.64610 -0.00850 -0.01474 0.00000 -0.01471 2.63140 R9 2.07626 0.00052 0.00248 0.00000 0.00248 2.07874 R10 2.63853 -0.00139 -0.00833 0.00000 -0.00831 2.63022 R11 2.07626 0.00052 0.00248 0.00000 0.00248 2.07874 R12 2.07349 0.00150 0.00309 0.00000 0.00309 2.07658 A1 2.09442 0.00024 -0.00054 0.00000 -0.00047 2.09396 A2 2.09616 -0.00110 -0.00174 0.00000 -0.00178 2.09439 A3 2.09255 0.00086 0.00227 0.00000 0.00224 2.09479 A4 2.09442 0.00024 -0.00054 0.00000 -0.00047 2.09396 A5 2.09616 -0.00110 -0.00174 0.00000 -0.00178 2.09439 A6 2.09255 0.00086 0.00227 0.00000 0.00224 2.09479 A7 2.09058 0.00130 0.00023 0.00000 0.00037 2.09095 A8 2.09160 -0.00001 0.00351 0.00000 0.00346 2.09506 A9 2.10100 -0.00129 -0.00379 0.00000 -0.00384 2.09716 A10 2.09737 -0.00149 0.00045 0.00000 0.00085 2.09823 A11 2.09451 0.00076 -0.00212 0.00000 -0.00199 2.09252 A12 2.09025 0.00080 0.00205 0.00000 0.00218 2.09242 A13 2.09737 -0.00149 0.00045 0.00000 0.00085 2.09823 A14 2.09025 0.00080 0.00205 0.00000 0.00218 2.09242 A15 2.09451 0.00076 -0.00212 0.00000 -0.00199 2.09252 A16 2.09058 0.00130 0.00023 0.00000 0.00037 2.09095 A17 2.09160 -0.00001 0.00351 0.00000 0.00346 2.09506 A18 2.10100 -0.00129 -0.00379 0.00000 -0.00384 2.09716 D1 -0.02530 0.00076 0.00864 0.00000 0.00866 -0.01664 D2 3.12667 0.00032 0.00928 0.00000 0.00931 3.13597 D3 3.12667 0.00032 0.00928 0.00000 0.00931 3.13597 D4 -0.00455 -0.00011 0.00992 0.00000 0.00995 0.00541 D5 0.00294 -0.00009 0.00929 0.00000 0.00931 0.01225 D6 -3.13376 -0.00023 -0.00163 0.00000 -0.00158 -3.13534 D7 3.13418 0.00034 0.00862 0.00000 0.00864 -3.14037 D8 -0.00253 0.00019 -0.00230 0.00000 -0.00225 -0.00478 D9 0.00294 -0.00009 0.00929 0.00000 0.00931 0.01225 D10 -3.13376 -0.00023 -0.00163 0.00000 -0.00158 -3.13534 D11 3.13418 0.00034 0.00862 0.00000 0.00864 -3.14037 D12 -0.00253 0.00019 -0.00230 0.00000 -0.00225 -0.00478 D13 0.04162 -0.00114 -0.04516 0.00000 -0.04514 -0.00352 D14 3.13370 0.00040 -0.00241 0.00000 -0.00235 3.13135 D15 -3.10488 -0.00099 -0.03425 0.00000 -0.03422 -3.13911 D16 -0.01280 0.00056 0.00850 0.00000 0.00857 -0.00423 D17 -0.06423 0.00193 0.06336 0.00000 0.06337 -0.00085 D18 3.12676 0.00039 0.02065 0.00000 0.02070 -3.13573 D19 3.12676 0.00039 0.02065 0.00000 0.02070 -3.13573 D20 0.03456 -0.00115 -0.02206 0.00000 -0.02198 0.01258 D21 0.04162 -0.00114 -0.04516 0.00000 -0.04514 -0.00352 D22 -3.10488 -0.00099 -0.03425 0.00000 -0.03422 -3.13911 D23 3.13370 0.00040 -0.00241 0.00000 -0.00235 3.13135 D24 -0.01280 0.00056 0.00850 0.00000 0.00857 -0.00423 Item Value Threshold Converged? Maximum Force 0.016874 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.039941 0.001800 NO RMS Displacement 0.012392 0.001200 NO Predicted change in Energy=-3.142802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698733 -0.035367 1.226381 2 6 0 0.698733 0.035367 1.226381 3 6 0 1.395464 0.060562 0.017760 4 6 0 0.695594 0.029933 -1.184946 5 6 0 -0.695594 -0.029933 -1.184946 6 6 0 -1.395464 -0.060562 0.017760 7 1 0 -1.248222 -0.060601 2.179135 8 1 0 1.248222 0.060601 2.179135 9 1 0 2.493224 0.110165 0.016584 10 1 0 1.242959 0.059491 -2.138657 11 1 0 -1.242959 -0.059491 -2.138657 12 1 0 -2.493224 -0.110165 0.016584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399255 0.000000 3 C 2.419840 1.395290 0.000000 4 C 2.786199 2.411335 1.391854 0.000000 5 C 2.411335 2.786199 2.413962 1.392475 0.000000 6 C 1.395290 2.419840 2.793556 2.413962 1.391854 7 H 1.100144 2.169697 3.416914 3.886342 3.409308 8 H 2.169697 1.100144 2.166384 3.409308 3.886342 9 H 3.416632 2.165502 1.098880 2.163697 3.410551 10 H 3.886212 3.408848 2.161804 1.100022 2.162302 11 H 3.408848 3.886212 3.409667 2.162302 1.100022 12 H 2.165502 3.416632 3.892434 3.410551 2.163697 6 7 8 9 10 6 C 0.000000 7 H 2.166384 0.000000 8 H 3.416914 2.499385 0.000000 9 H 3.892434 4.324836 2.495819 0.000000 10 H 3.409667 4.986355 4.317796 2.492147 0.000000 11 H 2.161804 4.317796 4.986355 4.316586 2.488764 12 H 1.098880 2.495819 4.324836 4.991313 4.316586 11 12 11 H 0.000000 12 H 2.492147 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005123 0.699609 1.206751 2 6 0 0.005123 -0.699609 1.206751 3 6 0 0.000171 -1.396778 -0.001870 4 6 0 -0.000171 -0.696237 -1.204576 5 6 0 0.000171 0.696237 -1.204576 6 6 0 -0.000171 1.396778 -0.001870 7 1 0 -0.006575 1.249675 2.159505 8 1 0 0.006575 -1.249675 2.159505 9 1 0 0.002263 -2.495656 -0.003046 10 1 0 0.005694 -1.244369 -2.158288 11 1 0 -0.005694 1.244369 -2.158288 12 1 0 -0.002263 2.495656 -0.003046 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7063759 5.6766101 2.8457463 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.6290829706 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.764033 0.000000 0.000000 0.645177 Ang= 80.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002612 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 8 Cut=1.00D-07 Err=7.79D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.350331503045E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004094649 0.001784482 0.000670270 2 6 -0.004094649 -0.001784482 0.000670270 3 6 0.000264935 0.000882127 0.003741719 4 6 0.001919717 0.000511977 -0.003922720 5 6 -0.001919717 -0.000511977 -0.003922720 6 6 -0.000264935 -0.000882127 0.003741719 7 1 0.000429610 -0.000127345 -0.000358048 8 1 -0.000429610 0.000127345 -0.000358048 9 1 0.000545670 -0.000040512 0.000032802 10 1 0.000044811 -0.000348155 -0.000164024 11 1 -0.000044811 0.000348155 -0.000164024 12 1 -0.000545670 0.000040512 0.000032802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094649 RMS 0.001753779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004530263 RMS 0.001162430 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.00790 0.01085 0.01249 0.01402 Eigenvalues --- 0.01415 0.01592 0.01855 0.02955 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16153 0.16334 Eigenvalues --- 0.21660 0.21999 0.22000 0.29470 0.30767 Eigenvalues --- 0.35363 0.37134 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.42535 0.46617 0.54580 0.79433 RFO step: Lambda=-2.44325237D-04 EMin= 6.65522929D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00835797 RMS(Int)= 0.00010342 Iteration 2 RMS(Cart)= 0.00009935 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005595 ClnCor: largest displacement from symmetrization is 2.64D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64421 -0.00453 0.00000 -0.00851 -0.00856 2.63565 R2 2.63672 0.00030 0.00000 -0.00092 -0.00095 2.63577 R3 2.07897 -0.00052 0.00000 -0.00097 -0.00097 2.07800 R4 2.63672 0.00030 0.00000 -0.00092 -0.00095 2.63577 R5 2.07897 -0.00052 0.00000 -0.00097 -0.00097 2.07800 R6 2.63022 0.00392 0.00000 0.00776 0.00778 2.63801 R7 2.07658 0.00054 0.00000 0.00100 0.00100 2.07758 R8 2.63140 0.00275 0.00000 0.00871 0.00876 2.64016 R9 2.07874 0.00016 0.00000 -0.00044 -0.00044 2.07830 R10 2.63022 0.00392 0.00000 0.00776 0.00778 2.63801 R11 2.07874 0.00016 0.00000 -0.00044 -0.00044 2.07830 R12 2.07658 0.00054 0.00000 0.00100 0.00100 2.07758 A1 2.09396 0.00080 0.00000 0.00128 0.00107 2.09502 A2 2.09439 -0.00059 0.00000 -0.00064 -0.00066 2.09373 A3 2.09479 -0.00020 0.00000 -0.00041 -0.00043 2.09436 A4 2.09396 0.00080 0.00000 0.00128 0.00107 2.09502 A5 2.09439 -0.00059 0.00000 -0.00064 -0.00066 2.09373 A6 2.09479 -0.00020 0.00000 -0.00041 -0.00043 2.09436 A7 2.09095 0.00081 0.00000 0.00357 0.00345 2.09440 A8 2.09506 -0.00044 0.00000 -0.00139 -0.00143 2.09363 A9 2.09716 -0.00037 0.00000 -0.00207 -0.00211 2.09505 A10 2.09823 -0.00160 0.00000 -0.00458 -0.00461 2.09362 A11 2.09252 0.00086 0.00000 0.00222 0.00215 2.09467 A12 2.09242 0.00074 0.00000 0.00248 0.00241 2.09483 A13 2.09823 -0.00160 0.00000 -0.00458 -0.00461 2.09362 A14 2.09242 0.00074 0.00000 0.00248 0.00241 2.09483 A15 2.09252 0.00086 0.00000 0.00222 0.00215 2.09467 A16 2.09095 0.00081 0.00000 0.00357 0.00345 2.09440 A17 2.09506 -0.00044 0.00000 -0.00139 -0.00143 2.09363 A18 2.09716 -0.00037 0.00000 -0.00207 -0.00211 2.09505 D1 -0.01664 0.00051 0.00000 0.04430 0.04430 0.02766 D2 3.13597 0.00015 0.00000 0.02014 0.02013 -3.12708 D3 3.13597 0.00015 0.00000 0.02014 0.02013 -3.12708 D4 0.00541 -0.00021 0.00000 -0.00403 -0.00404 0.00137 D5 0.01225 -0.00035 0.00000 -0.03046 -0.03048 -0.01823 D6 -3.13534 -0.00016 0.00000 -0.00874 -0.00876 3.13908 D7 -3.14037 0.00000 0.00000 -0.00629 -0.00630 3.13652 D8 -0.00478 0.00020 0.00000 0.01543 0.01542 0.01064 D9 0.01225 -0.00035 0.00000 -0.03046 -0.03048 -0.01823 D10 -3.13534 -0.00016 0.00000 -0.00874 -0.00876 3.13908 D11 -3.14037 0.00000 0.00000 -0.00629 -0.00630 3.13652 D12 -0.00478 0.00020 0.00000 0.01543 0.01542 0.01064 D13 -0.00352 0.00006 0.00000 0.00295 0.00292 -0.00060 D14 3.13135 0.00024 0.00000 0.02273 0.02269 -3.12914 D15 -3.13911 -0.00013 0.00000 -0.01881 -0.01882 3.12526 D16 -0.00423 0.00005 0.00000 0.00097 0.00095 -0.00328 D17 -0.00085 0.00010 0.00000 0.01089 0.01086 0.01001 D18 -3.13573 -0.00008 0.00000 -0.00889 -0.00891 3.13854 D19 -3.13573 -0.00008 0.00000 -0.00889 -0.00891 3.13854 D20 0.01258 -0.00026 0.00000 -0.02866 -0.02869 -0.01611 D21 -0.00352 0.00006 0.00000 0.00295 0.00292 -0.00060 D22 -3.13911 -0.00013 0.00000 -0.01881 -0.01882 3.12526 D23 3.13135 0.00024 0.00000 0.02273 0.02269 -3.12914 D24 -0.00423 0.00005 0.00000 0.00097 0.00095 -0.00328 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.027173 0.001800 NO RMS Displacement 0.008362 0.001200 NO Predicted change in Energy=-1.230472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696870 -0.026222 1.227104 2 6 0 0.696870 0.026222 1.227104 3 6 0 1.393900 0.069158 0.019736 4 6 0 0.697540 0.037642 -1.189740 5 6 0 -0.697540 -0.037642 -1.189740 6 6 0 -1.393900 -0.069158 0.019736 7 1 0 -1.245686 -0.046221 2.179778 8 1 0 1.245686 0.046221 2.179778 9 1 0 2.492439 0.112863 0.021294 10 1 0 1.247460 0.059638 -2.141915 11 1 0 -1.247460 -0.059638 -2.141915 12 1 0 -2.492439 -0.112863 0.021294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394727 0.000000 3 C 2.416227 1.394787 0.000000 4 C 2.790984 2.416871 1.395973 0.000000 5 C 2.416871 2.790984 2.418338 1.397110 0.000000 6 C 1.394787 2.416227 2.791229 2.418338 1.395973 7 H 1.099630 2.164801 3.412698 3.890606 3.413823 8 H 2.164801 1.099630 2.165242 3.413823 3.890606 9 H 3.412480 2.164614 1.099410 2.166546 3.415439 10 H 3.890768 3.413876 2.166626 1.099788 2.167747 11 H 3.413876 3.890768 3.415568 2.167747 1.099788 12 H 2.164614 3.412480 3.890599 3.415439 2.166546 6 7 8 9 10 6 C 0.000000 7 H 2.165242 0.000000 8 H 3.412698 2.493087 0.000000 9 H 3.890599 4.319484 2.493569 0.000000 10 H 3.415568 4.990392 4.321714 2.496453 0.000000 11 H 2.166626 4.321714 4.990392 4.323896 2.497769 12 H 1.099410 2.493569 4.319484 4.989986 4.323896 11 12 11 H 0.000000 12 H 2.496453 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009352 0.697301 1.207973 2 6 0 -0.009352 -0.697301 1.207973 3 6 0 -0.002019 -1.395613 0.000605 4 6 0 0.002019 -0.698552 -1.208871 5 6 0 -0.002019 0.698552 -1.208871 6 6 0 0.002019 1.395613 0.000605 7 1 0 0.017367 1.246422 2.160647 8 1 0 -0.017367 -1.246422 2.160647 9 1 0 -0.014395 -2.494952 0.002163 10 1 0 -0.004058 -1.248878 -2.161046 11 1 0 0.004058 1.248878 -2.161046 12 1 0 0.014395 2.494952 0.002163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6835863 5.6814727 2.8413358 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.5799139399 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002856 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 1 Cut=1.00D-07 Err=1.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.350093344092E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000107138 -0.002039123 0.000146278 2 6 0.000107138 0.002039123 0.000146278 3 6 -0.000653290 -0.001693673 -0.001187462 4 6 -0.001758421 -0.001218918 0.000953357 5 6 0.001758421 0.001218918 0.000953357 6 6 0.000653290 0.001693673 -0.001187462 7 1 -0.000076105 0.000058020 0.000046607 8 1 0.000076105 -0.000058020 0.000046607 9 1 0.000133418 0.000475704 -0.000132823 10 1 -0.000192749 0.000461082 0.000174044 11 1 0.000192749 -0.000461082 0.000174044 12 1 -0.000133418 -0.000475704 -0.000132823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039123 RMS 0.000910924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455667 RMS 0.000494383 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -2.38D-05 DEPred=-1.23D-04 R= 1.94D-01 Trust test= 1.94D-01 RLast= 9.27D-02 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00666 0.00890 0.01087 0.01353 0.01416 Eigenvalues --- 0.01576 0.01857 0.02097 0.03042 0.15972 Eigenvalues --- 0.15998 0.15999 0.15999 0.16128 0.16330 Eigenvalues --- 0.21291 0.21997 0.22000 0.29465 0.31107 Eigenvalues --- 0.35495 0.36885 0.37205 0.37230 0.37230 Eigenvalues --- 0.37230 0.43968 0.46619 0.50284 0.80672 RFO step: Lambda=-4.31567053D-05 EMin= 6.65829009D-03 Quartic linear search produced a step of -0.44593. Iteration 1 RMS(Cart)= 0.00720928 RMS(Int)= 0.00005511 Iteration 2 RMS(Cart)= 0.00006275 RMS(Int)= 0.00001955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001955 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 0.00016 0.00382 -0.00507 -0.00127 2.63438 R2 2.63577 0.00010 0.00042 -0.00006 0.00036 2.63613 R3 2.07800 0.00008 0.00043 -0.00064 -0.00021 2.07779 R4 2.63577 0.00010 0.00042 -0.00006 0.00036 2.63613 R5 2.07800 0.00008 0.00043 -0.00064 -0.00021 2.07779 R6 2.63801 -0.00121 -0.00347 0.00314 -0.00033 2.63768 R7 2.07758 0.00015 -0.00045 0.00087 0.00042 2.07800 R8 2.64016 -0.00246 -0.00391 0.00120 -0.00270 2.63746 R9 2.07830 -0.00024 0.00020 -0.00051 -0.00031 2.07799 R10 2.63801 -0.00121 -0.00347 0.00314 -0.00033 2.63768 R11 2.07830 -0.00024 0.00020 -0.00051 -0.00031 2.07799 R12 2.07758 0.00015 -0.00045 0.00087 0.00042 2.07800 A1 2.09502 -0.00043 -0.00048 0.00020 -0.00028 2.09475 A2 2.09373 0.00026 0.00029 0.00007 0.00039 2.09412 A3 2.09436 0.00018 0.00019 -0.00026 -0.00004 2.09432 A4 2.09502 -0.00043 -0.00048 0.00020 -0.00028 2.09475 A5 2.09373 0.00026 0.00029 0.00007 0.00039 2.09412 A6 2.09436 0.00018 0.00019 -0.00026 -0.00004 2.09432 A7 2.09440 0.00001 -0.00154 0.00188 0.00030 2.09470 A8 2.09363 0.00014 0.00064 -0.00036 0.00023 2.09386 A9 2.09505 -0.00014 0.00094 -0.00134 -0.00045 2.09460 A10 2.09362 0.00043 0.00206 -0.00194 0.00012 2.09374 A11 2.09467 -0.00015 -0.00096 0.00132 0.00034 2.09501 A12 2.09483 -0.00027 -0.00107 0.00070 -0.00039 2.09444 A13 2.09362 0.00043 0.00206 -0.00194 0.00012 2.09374 A14 2.09483 -0.00027 -0.00107 0.00070 -0.00039 2.09444 A15 2.09467 -0.00015 -0.00096 0.00132 0.00034 2.09501 A16 2.09440 0.00001 -0.00154 0.00188 0.00030 2.09470 A17 2.09363 0.00014 0.00064 -0.00036 0.00023 2.09386 A18 2.09505 -0.00014 0.00094 -0.00134 -0.00045 2.09460 D1 0.02766 -0.00081 -0.01975 -0.01297 -0.03271 -0.00505 D2 -3.12708 -0.00034 -0.00898 -0.01252 -0.02148 3.13462 D3 -3.12708 -0.00034 -0.00898 -0.01252 -0.02148 3.13462 D4 0.00137 0.00012 0.00180 -0.01207 -0.01026 -0.00889 D5 -0.01823 0.00052 0.01359 0.00829 0.02189 0.00367 D6 3.13908 0.00009 0.00390 -0.00514 -0.00123 3.13786 D7 3.13652 0.00005 0.00281 0.00784 0.01066 -3.13601 D8 0.01064 -0.00038 -0.00688 -0.00559 -0.01246 -0.00182 D9 -0.01823 0.00052 0.01359 0.00829 0.02189 0.00367 D10 3.13908 0.00009 0.00390 -0.00514 -0.00123 3.13786 D11 3.13652 0.00005 0.00281 0.00784 0.01066 -3.13601 D12 0.01064 -0.00038 -0.00688 -0.00559 -0.01246 -0.00182 D13 -0.00060 0.00004 -0.00130 0.00100 -0.00029 -0.00089 D14 -3.12914 -0.00036 -0.01012 -0.00640 -0.01651 3.13753 D15 3.12526 0.00048 0.00839 0.01445 0.02285 -3.13508 D16 -0.00328 0.00008 -0.00042 0.00704 0.00662 0.00335 D17 0.01001 -0.00032 -0.00484 -0.00567 -0.01050 -0.00049 D18 3.13854 0.00008 0.00397 0.00174 0.00572 -3.13892 D19 3.13854 0.00008 0.00397 0.00174 0.00572 -3.13892 D20 -0.01611 0.00048 0.01279 0.00915 0.02194 0.00584 D21 -0.00060 0.00004 -0.00130 0.00100 -0.00029 -0.00089 D22 3.12526 0.00048 0.00839 0.01445 0.02285 -3.13508 D23 -3.12914 -0.00036 -0.01012 -0.00640 -0.01651 3.13753 D24 -0.00328 0.00008 -0.00042 0.00704 0.00662 0.00335 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.027072 0.001800 NO RMS Displacement 0.007210 0.001200 NO Predicted change in Energy=-6.557417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696316 -0.031492 1.227514 2 6 0 0.696316 0.031492 1.227514 3 6 0 1.393655 0.059975 0.019677 4 6 0 0.697203 0.029855 -1.189582 5 6 0 -0.697203 -0.029855 -1.189582 6 6 0 -1.393655 -0.059975 0.019677 7 1 0 -1.245059 -0.060547 2.179870 8 1 0 1.245059 0.060547 2.179870 9 1 0 2.491997 0.113213 0.020636 10 1 0 1.246433 0.056155 -2.141858 11 1 0 -1.246433 -0.056155 -2.141858 12 1 0 -2.491997 -0.113213 0.020636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394055 0.000000 3 C 2.415619 1.394978 0.000000 4 C 2.790701 2.417097 1.395801 0.000000 5 C 2.417097 2.790701 2.417036 1.395684 0.000000 6 C 1.394978 2.415619 2.789890 2.417036 1.395801 7 H 1.099520 2.164345 3.412297 3.890213 3.413838 8 H 2.164345 1.099520 2.165298 3.413838 3.890213 9 H 3.412159 2.165110 1.099632 2.166302 3.414102 10 H 3.890324 3.414074 2.166546 1.099625 2.166090 11 H 3.414074 3.890324 3.414057 2.166090 1.099625 12 H 2.165110 3.412159 3.889510 3.414102 2.166302 6 7 8 9 10 6 C 0.000000 7 H 2.165298 0.000000 8 H 3.412297 2.493060 0.000000 9 H 3.889510 4.319498 2.493976 0.000000 10 H 3.414057 4.989837 4.321730 2.496210 0.000000 11 H 2.166546 4.321730 4.989837 4.322144 2.495395 12 H 1.099632 2.493976 4.319498 4.989135 4.322144 11 12 11 H 0.000000 12 H 2.496210 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627219 0.304046 1.208262 2 6 0 0.627219 -0.304046 1.208262 3 6 0 1.253904 -0.611224 0.000424 4 6 0 0.627219 -0.305908 -1.208834 5 6 0 -0.627219 0.305908 -1.208834 6 6 0 -1.253904 0.611224 0.000424 7 1 0 -1.123528 0.539927 2.160617 8 1 0 1.123528 -0.539927 2.160617 9 1 0 2.244954 -1.087680 0.001384 10 1 0 1.122644 -0.544444 -2.161110 11 1 0 -1.122644 0.544444 -2.161110 12 1 0 -2.244954 1.087680 0.001384 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6872450 5.6827647 2.8425075 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.5937047334 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846579 0.000000 0.000000 -0.532264 Ang= -64.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 12 Cut=1.00D-07 Err=9.67D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.349623212398E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000966180 -0.000015049 -0.000095762 2 6 0.000966180 0.000015049 -0.000095762 3 6 -0.000324578 0.000673897 -0.000855717 4 6 -0.000437236 0.000164367 0.000851835 5 6 0.000437236 -0.000164367 0.000851835 6 6 0.000324578 -0.000673897 -0.000855717 7 1 -0.000138111 0.000179529 0.000112184 8 1 0.000138111 -0.000179529 0.000112184 9 1 0.000021661 -0.000260305 -0.000079224 10 1 0.000015883 -0.000146370 0.000066683 11 1 -0.000015883 0.000146370 0.000066683 12 1 -0.000021661 0.000260305 -0.000079224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966180 RMS 0.000430953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070457 RMS 0.000281987 Search for a local minimum. Step number 10 out of a maximum of 64 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 7 6 8 9 10 DE= -4.70D-05 DEPred=-6.56D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 2.0182D+00 2.3129D-01 Trust test= 7.17D-01 RLast= 7.71D-02 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00666 0.01067 0.01086 0.01340 0.01416 Eigenvalues --- 0.01600 0.01856 0.02726 0.02959 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16335 Eigenvalues --- 0.21229 0.22000 0.22000 0.29465 0.31016 Eigenvalues --- 0.35891 0.36823 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.45375 0.46616 0.57141 0.80883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.23518546D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78009 0.21991 Iteration 1 RMS(Cart)= 0.00242188 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 ClnCor: largest displacement from symmetrization is 2.79D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00107 0.00028 0.00166 0.00195 2.63633 R2 2.63613 0.00000 -0.00008 0.00049 0.00041 2.63654 R3 2.07779 0.00016 0.00005 0.00015 0.00020 2.07799 R4 2.63613 0.00000 -0.00008 0.00049 0.00041 2.63654 R5 2.07779 0.00016 0.00005 0.00015 0.00020 2.07799 R6 2.63768 -0.00093 0.00007 -0.00115 -0.00108 2.63660 R7 2.07800 0.00001 -0.00009 0.00012 0.00003 2.07803 R8 2.63746 -0.00068 0.00059 -0.00182 -0.00124 2.63622 R9 2.07799 -0.00005 0.00007 -0.00002 0.00005 2.07804 R10 2.63768 -0.00093 0.00007 -0.00115 -0.00108 2.63660 R11 2.07799 -0.00005 0.00007 -0.00002 0.00005 2.07804 R12 2.07800 0.00001 -0.00009 0.00012 0.00003 2.07803 A1 2.09475 -0.00024 0.00006 -0.00039 -0.00031 2.09444 A2 2.09412 0.00018 -0.00009 0.00040 0.00031 2.09442 A3 2.09432 0.00006 0.00001 0.00000 0.00000 2.09432 A4 2.09475 -0.00024 0.00006 -0.00039 -0.00031 2.09444 A5 2.09412 0.00018 -0.00009 0.00040 0.00031 2.09442 A6 2.09432 0.00006 0.00001 0.00000 0.00000 2.09432 A7 2.09470 -0.00010 -0.00007 -0.00035 -0.00040 2.09429 A8 2.09386 0.00013 -0.00005 0.00033 0.00028 2.09415 A9 2.09460 -0.00003 0.00010 0.00004 0.00015 2.09475 A10 2.09374 0.00034 -0.00003 0.00074 0.00071 2.09445 A11 2.09501 -0.00021 -0.00008 -0.00028 -0.00035 2.09466 A12 2.09444 -0.00013 0.00009 -0.00046 -0.00036 2.09407 A13 2.09374 0.00034 -0.00003 0.00074 0.00071 2.09445 A14 2.09444 -0.00013 0.00009 -0.00046 -0.00036 2.09407 A15 2.09501 -0.00021 -0.00008 -0.00028 -0.00035 2.09466 A16 2.09470 -0.00010 -0.00007 -0.00035 -0.00040 2.09429 A17 2.09386 0.00013 -0.00005 0.00033 0.00028 2.09415 A18 2.09460 -0.00003 0.00010 0.00004 0.00015 2.09475 D1 -0.00505 0.00012 0.00719 -0.00356 0.00364 -0.00142 D2 3.13462 0.00014 0.00472 0.00355 0.00827 -3.14030 D3 3.13462 0.00014 0.00472 0.00355 0.00827 -3.14030 D4 -0.00889 0.00017 0.00226 0.01065 0.01290 0.00401 D5 0.00367 -0.00009 -0.00481 0.00215 -0.00267 0.00100 D6 3.13786 0.00011 0.00027 0.00494 0.00521 -3.14012 D7 -3.13601 -0.00011 -0.00234 -0.00495 -0.00730 3.13988 D8 -0.00182 0.00009 0.00274 -0.00216 0.00058 -0.00124 D9 0.00367 -0.00009 -0.00481 0.00215 -0.00267 0.00100 D10 3.13786 0.00011 0.00027 0.00494 0.00521 -3.14012 D11 -3.13601 -0.00011 -0.00234 -0.00495 -0.00730 3.13988 D12 -0.00182 0.00009 0.00274 -0.00216 0.00058 -0.00124 D13 -0.00089 0.00003 0.00006 0.00066 0.00073 -0.00017 D14 3.13753 0.00011 0.00363 0.00047 0.00410 -3.14155 D15 -3.13508 -0.00018 -0.00502 -0.00213 -0.00715 3.14095 D16 0.00335 -0.00009 -0.00146 -0.00233 -0.00378 -0.00043 D17 -0.00049 0.00001 0.00231 -0.00207 0.00024 -0.00025 D18 -3.13892 -0.00008 -0.00126 -0.00187 -0.00313 3.14114 D19 -3.13892 -0.00008 -0.00126 -0.00187 -0.00313 3.14114 D20 0.00584 -0.00017 -0.00483 -0.00168 -0.00650 -0.00066 D21 -0.00089 0.00003 0.00006 0.00066 0.00073 -0.00017 D22 -3.13508 -0.00018 -0.00502 -0.00213 -0.00715 3.14095 D23 3.13753 0.00011 0.00363 0.00047 0.00410 -3.14155 D24 0.00335 -0.00009 -0.00146 -0.00233 -0.00378 -0.00043 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.009229 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-1.011929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696800 -0.032194 1.227609 2 6 0 0.696800 0.032194 1.227609 3 6 0 1.393748 0.063538 0.019365 4 6 0 0.696794 0.031690 -1.188899 5 6 0 -0.696794 -0.031690 -1.188899 6 6 0 -1.393748 -0.063538 0.019365 7 1 0 -1.246142 -0.055663 2.179894 8 1 0 1.246142 0.055663 2.179894 9 1 0 2.492288 0.112887 0.019690 10 1 0 1.245760 0.056340 -2.141403 11 1 0 -1.245760 -0.056340 -2.141403 12 1 0 -2.492288 -0.112887 0.019690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395086 0.000000 3 C 2.416487 1.395196 0.000000 4 C 2.790286 2.416508 1.395229 0.000000 5 C 2.416508 2.790286 2.416472 1.395028 0.000000 6 C 1.395196 2.416487 2.790391 2.416472 1.395229 7 H 1.099625 2.165546 3.413373 3.889910 3.413375 8 H 2.165546 1.099625 2.165580 3.413375 3.889910 9 H 3.413268 2.165493 1.099648 2.165890 3.413479 10 H 3.889938 3.413529 2.165842 1.099652 2.165301 11 H 3.413529 3.889938 3.413252 2.165301 1.099652 12 H 2.165493 3.413268 3.890039 3.413479 2.165890 6 7 8 9 10 6 C 0.000000 7 H 2.165580 0.000000 8 H 3.413373 2.494769 0.000000 9 H 3.890039 4.320967 2.494521 0.000000 10 H 3.413252 4.989562 4.321297 2.495467 0.000000 11 H 2.165842 4.321297 4.989562 4.321107 2.494066 12 H 1.099648 2.494521 4.320967 4.989687 4.321107 11 12 11 H 0.000000 12 H 2.495467 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696400 -0.039918 1.208246 2 6 0 0.696400 0.039918 1.208246 3 6 0 1.392958 0.078988 0.000002 4 6 0 0.696400 0.039414 -1.208263 5 6 0 -0.696400 -0.039414 -1.208263 6 6 0 -1.392958 -0.078988 0.000002 7 1 0 -1.245448 -0.069478 2.160531 8 1 0 1.245448 0.069478 2.160531 9 1 0 2.490883 0.140515 0.000327 10 1 0 1.245058 0.070150 -2.160766 11 1 0 -1.245058 -0.070150 -2.160766 12 1 0 -2.490883 -0.140515 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6855307 5.6851936 2.8426813 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.5953170488 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967800 0.000000 0.000000 -0.251719 Ang= -29.16 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 7 Cut=1.00D-07 Err=2.51D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.349533971713E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000015932 0.000276733 -0.000196329 2 6 0.000015932 -0.000276733 -0.000196329 3 6 -0.000223091 -0.000016841 -0.000008972 4 6 0.000086610 -0.000002949 0.000204259 5 6 -0.000086610 0.000002949 0.000204259 6 6 0.000223091 0.000016841 -0.000008972 7 1 -0.000006544 -0.000094343 0.000022441 8 1 0.000006544 0.000094343 0.000022441 9 1 -0.000004373 0.000030966 -0.000035969 10 1 0.000039696 0.000011885 0.000014570 11 1 -0.000039696 -0.000011885 0.000014570 12 1 0.000004373 -0.000030966 -0.000035969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276733 RMS 0.000112643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256290 RMS 0.000068806 Search for a local minimum. Step number 11 out of a maximum of 64 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 7 6 8 9 10 11 DE= -8.92D-06 DEPred=-1.01D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 2.0182D+00 8.1073D-02 Trust test= 8.82D-01 RLast= 2.70D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.01086 0.01249 0.01379 0.01416 Eigenvalues --- 0.01809 0.01856 0.02708 0.03094 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16278 Eigenvalues --- 0.21229 0.22000 0.22000 0.29466 0.31724 Eigenvalues --- 0.35887 0.36737 0.37197 0.37230 0.37230 Eigenvalues --- 0.37230 0.46040 0.46616 0.51479 0.79824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.16062858D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81517 0.13625 0.04858 Iteration 1 RMS(Cart)= 0.00057819 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00008 -0.00030 0.00039 0.00009 2.63642 R2 2.63654 -0.00020 -0.00009 -0.00010 -0.00019 2.63635 R3 2.07799 0.00002 -0.00003 0.00012 0.00010 2.07809 R4 2.63654 -0.00020 -0.00009 -0.00010 -0.00019 2.63635 R5 2.07799 0.00002 -0.00003 0.00012 0.00010 2.07809 R6 2.63660 -0.00026 0.00022 -0.00088 -0.00066 2.63594 R7 2.07803 0.00000 -0.00003 0.00003 0.00000 2.07804 R8 2.63622 -0.00001 0.00036 -0.00038 -0.00002 2.63620 R9 2.07804 0.00001 0.00001 0.00004 0.00005 2.07809 R10 2.63660 -0.00026 0.00022 -0.00088 -0.00066 2.63594 R11 2.07804 0.00001 0.00001 0.00004 0.00005 2.07809 R12 2.07803 0.00000 -0.00003 0.00003 0.00000 2.07804 A1 2.09444 0.00000 0.00007 -0.00013 -0.00005 2.09439 A2 2.09442 0.00000 -0.00008 0.00012 0.00005 2.09447 A3 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A4 2.09444 0.00000 0.00007 -0.00013 -0.00005 2.09439 A5 2.09442 0.00000 -0.00008 0.00012 0.00005 2.09447 A6 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A7 2.09429 0.00001 0.00006 -0.00009 -0.00002 2.09427 A8 2.09415 0.00003 -0.00006 0.00025 0.00019 2.09434 A9 2.09475 -0.00004 -0.00001 -0.00017 -0.00017 2.09458 A10 2.09445 -0.00001 -0.00014 0.00021 0.00008 2.09453 A11 2.09466 -0.00004 0.00005 -0.00031 -0.00026 2.09440 A12 2.09407 0.00005 0.00009 0.00010 0.00019 2.09426 A13 2.09445 -0.00001 -0.00014 0.00021 0.00008 2.09453 A14 2.09407 0.00005 0.00009 0.00010 0.00019 2.09426 A15 2.09466 -0.00004 0.00005 -0.00031 -0.00026 2.09440 A16 2.09429 0.00001 0.00006 -0.00009 -0.00002 2.09427 A17 2.09415 0.00003 -0.00006 0.00025 0.00019 2.09434 A18 2.09475 -0.00004 -0.00001 -0.00017 -0.00017 2.09458 D1 -0.00142 0.00005 0.00092 0.00163 0.00255 0.00113 D2 -3.14030 -0.00002 -0.00048 -0.00107 -0.00155 3.14134 D3 -3.14030 -0.00002 -0.00048 -0.00107 -0.00155 3.14134 D4 0.00401 -0.00009 -0.00189 -0.00377 -0.00565 -0.00164 D5 0.00100 -0.00004 -0.00057 -0.00130 -0.00187 -0.00087 D6 -3.14012 -0.00005 -0.00090 -0.00140 -0.00230 3.14076 D7 3.13988 0.00004 0.00083 0.00140 0.00223 -3.14108 D8 -0.00124 0.00002 0.00050 0.00130 0.00180 0.00056 D9 0.00100 -0.00004 -0.00057 -0.00130 -0.00187 -0.00087 D10 -3.14012 -0.00005 -0.00090 -0.00140 -0.00230 3.14076 D11 3.13988 0.00004 0.00083 0.00140 0.00223 -3.14108 D12 -0.00124 0.00002 0.00050 0.00130 0.00180 0.00056 D13 -0.00017 0.00000 -0.00012 0.00064 0.00052 0.00035 D14 -3.14155 0.00000 0.00004 0.00004 0.00008 -3.14147 D15 3.14095 0.00002 0.00021 0.00074 0.00095 -3.14129 D16 -0.00043 0.00001 0.00038 0.00013 0.00051 0.00008 D17 -0.00025 0.00002 0.00047 -0.00031 0.00016 -0.00009 D18 3.14114 0.00002 0.00030 0.00030 0.00060 -3.14145 D19 3.14114 0.00002 0.00030 0.00030 0.00060 -3.14145 D20 -0.00066 0.00002 0.00014 0.00090 0.00103 0.00037 D21 -0.00017 0.00000 -0.00012 0.00064 0.00052 0.00035 D22 3.14095 0.00002 0.00021 0.00074 0.00095 -3.14129 D23 -3.14155 0.00000 0.00004 0.00004 0.00008 -3.14147 D24 -0.00043 0.00001 0.00038 0.00013 0.00051 0.00008 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001914 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-9.785740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696870 -0.031181 1.227485 2 6 0 0.696870 0.031181 1.227485 3 6 0 1.393681 0.063045 0.019290 4 6 0 0.696798 0.031493 -1.188617 5 6 0 -0.696798 -0.031493 -1.188617 6 6 0 -1.393681 -0.063045 0.019290 7 1 0 -1.246195 -0.056543 2.179792 8 1 0 1.246195 0.056543 2.179792 9 1 0 2.492196 0.112987 0.019346 10 1 0 1.245940 0.056489 -2.141040 11 1 0 -1.245940 -0.056489 -2.141040 12 1 0 -2.492196 -0.112987 0.019346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 C 2.416406 1.395097 0.000000 4 C 2.789945 2.416103 1.394877 0.000000 5 C 2.416103 2.789945 2.416212 1.395019 0.000000 6 C 1.395097 2.416406 2.790212 2.416212 1.394877 7 H 1.099677 2.165661 3.413358 3.889622 3.413011 8 H 2.165661 1.099677 2.165540 3.413011 3.889622 9 H 3.413287 2.165523 1.099650 2.165473 3.413171 10 H 3.889622 3.413075 2.165386 1.099677 2.165429 11 H 3.413075 3.889622 3.413051 2.165429 1.099677 12 H 2.165523 3.413287 3.889862 3.413171 2.165473 6 7 8 9 10 6 C 0.000000 7 H 2.165540 0.000000 8 H 3.413358 2.494955 0.000000 9 H 3.889862 4.321092 2.494640 0.000000 10 H 3.413051 4.989299 4.320832 2.494717 0.000000 11 H 2.165386 4.320832 4.989299 4.320840 2.494441 12 H 1.099650 2.494640 4.321092 4.989512 4.320840 11 12 11 H 0.000000 12 H 2.494717 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697509 -1.208001 5 6 0 -0.000054 -0.697509 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247477 2.160409 8 1 0 -0.000121 1.247477 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869585 5.6858390 2.8431994 Standard basis: VSTO-6G (5D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted cartesian basis functions of B symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.6008936218 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= T EigKep= 7.07D-01 NBF= 15 15 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.726838 0.000000 0.000000 -0.686809 Ang= -86.76 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891704. 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. Fock symm off for IB=2 I1= 1 I= 16 J= 3 Cut=1.00D-07 Err=7.72D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.349529327279E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000114001 -0.000153370 0.000011777 2 6 -0.000114001 0.000153370 0.000011777 3 6 0.000027954 -0.000033577 0.000169082 4 6 0.000018040 0.000029755 -0.000165988 5 6 -0.000018040 -0.000029755 -0.000165988 6 6 -0.000027954 0.000033577 0.000169082 7 1 0.000013225 0.000039292 -0.000003098 8 1 -0.000013225 -0.000039292 -0.000003098 9 1 0.000015213 -0.000010606 -0.000004301 10 1 0.000005264 -0.000004315 -0.000007472 11 1 -0.000005264 0.000004315 -0.000007472 12 1 -0.000015213 0.000010606 -0.000004301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169082 RMS 0.000073828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171834 RMS 0.000043203 Search for a local minimum. Step number 12 out of a maximum of 64 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 7 6 8 9 10 11 12 DE= -4.64D-07 DEPred=-9.79D-07 R= 4.75D-01 Trust test= 4.75D-01 RLast= 9.13D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00666 0.01086 0.01273 0.01381 0.01416 Eigenvalues --- 0.01856 0.02436 0.02767 0.03115 0.15616 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16208 Eigenvalues --- 0.21236 0.22000 0.22000 0.29466 0.31767 Eigenvalues --- 0.35899 0.36758 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.46035 0.46615 0.59856 0.79315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.63904340D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61611 0.33195 0.04462 0.00732 Iteration 1 RMS(Cart)= 0.00018875 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 5.37D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 -0.00012 -0.00013 -0.00006 -0.00019 2.63623 R2 2.63635 0.00001 0.00005 -0.00011 -0.00006 2.63629 R3 2.07809 -0.00001 -0.00005 0.00003 -0.00002 2.07807 R4 2.63635 0.00001 0.00005 -0.00011 -0.00006 2.63629 R5 2.07809 -0.00001 -0.00005 0.00003 -0.00002 2.07807 R6 2.63594 0.00017 0.00031 -0.00005 0.00026 2.63620 R7 2.07804 0.00001 -0.00001 0.00003 0.00002 2.07806 R8 2.63620 0.00007 0.00009 0.00007 0.00016 2.63637 R9 2.07809 0.00001 -0.00002 0.00001 -0.00001 2.07808 R10 2.63594 0.00017 0.00031 -0.00005 0.00026 2.63620 R11 2.07809 0.00001 -0.00002 0.00001 -0.00001 2.07808 R12 2.07804 0.00001 -0.00001 0.00003 0.00002 2.07806 A1 2.09439 0.00002 0.00004 -0.00001 0.00003 2.09441 A2 2.09447 -0.00002 -0.00004 -0.00001 -0.00004 2.09443 A3 2.09433 0.00000 0.00000 0.00002 0.00002 2.09434 A4 2.09439 0.00002 0.00004 -0.00001 0.00003 2.09441 A5 2.09447 -0.00002 -0.00004 -0.00001 -0.00004 2.09443 A6 2.09433 0.00000 0.00000 0.00002 0.00002 2.09434 A7 2.09427 0.00003 0.00003 0.00007 0.00010 2.09437 A8 2.09434 -0.00001 -0.00009 0.00009 0.00000 2.09434 A9 2.09458 -0.00002 0.00006 -0.00016 -0.00010 2.09447 A10 2.09453 -0.00005 -0.00007 -0.00006 -0.00012 2.09440 A11 2.09440 0.00003 0.00012 -0.00009 0.00003 2.09443 A12 2.09426 0.00003 -0.00005 0.00014 0.00009 2.09435 A13 2.09453 -0.00005 -0.00007 -0.00006 -0.00012 2.09440 A14 2.09426 0.00003 -0.00005 0.00014 0.00009 2.09435 A15 2.09440 0.00003 0.00012 -0.00009 0.00003 2.09443 A16 2.09427 0.00003 0.00003 0.00007 0.00010 2.09437 A17 2.09434 -0.00001 -0.00009 0.00009 0.00000 2.09434 A18 2.09458 -0.00002 0.00006 -0.00016 -0.00010 2.09447 D1 0.00113 -0.00004 -0.00093 -0.00025 -0.00118 -0.00004 D2 3.14134 0.00000 0.00032 -0.00006 0.00026 -3.14159 D3 3.14134 0.00000 0.00032 -0.00006 0.00026 -3.14159 D4 -0.00164 0.00004 0.00157 0.00012 0.00169 0.00005 D5 -0.00087 0.00003 0.00070 0.00024 0.00094 0.00006 D6 3.14076 0.00003 0.00062 0.00024 0.00086 -3.14156 D7 -3.14108 -0.00001 -0.00055 0.00005 -0.00050 -3.14158 D8 0.00056 -0.00001 -0.00063 0.00005 -0.00058 -0.00002 D9 -0.00087 0.00003 0.00070 0.00024 0.00094 0.00006 D10 3.14076 0.00003 0.00062 0.00024 0.00086 -3.14156 D11 -3.14108 -0.00001 -0.00055 0.00005 -0.00050 -3.14158 D12 0.00056 -0.00001 -0.00063 0.00005 -0.00058 -0.00002 D13 0.00035 -0.00001 -0.00023 -0.00022 -0.00045 -0.00010 D14 -3.14147 0.00000 -0.00012 -0.00002 -0.00014 3.14158 D15 -3.14129 -0.00001 -0.00016 -0.00022 -0.00038 3.14152 D16 0.00008 0.00000 -0.00005 -0.00001 -0.00006 0.00002 D17 -0.00009 0.00000 0.00000 0.00021 0.00021 0.00012 D18 -3.14145 -0.00001 -0.00011 0.00001 -0.00010 -3.14156 D19 -3.14145 -0.00001 -0.00011 0.00001 -0.00010 -3.14156 D20 0.00037 -0.00001 -0.00022 -0.00020 -0.00042 -0.00005 D21 0.00035 -0.00001 -0.00023 -0.00022 -0.00045 -0.00010 D22 -3.14129 -0.00001 -0.00016 -0.00022 -0.00038 3.14152 D23 -3.14147 0.00000 -0.00012 -0.00002 -0.00014 3.14158 D24 0.00008 0.00000 -0.00005 -0.00001 -0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.073369D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3951 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.395 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3949 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0997 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9995 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0043 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9961 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0043 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.993 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9966 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0075 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 120.0002 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0075 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 119.9923 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0002 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.993 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9966 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.065 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0146 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0146 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0941 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.05 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0475 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9705 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.05 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0475 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9705 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.032 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0201 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0069 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0176 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0044 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0052 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.992 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.992 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0212 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0201 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0176 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0069 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696870 -0.031181 1.227485 2 6 0 0.696870 0.031181 1.227485 3 6 0 1.393681 0.063045 0.019290 4 6 0 0.696798 0.031493 -1.188617 5 6 0 -0.696798 -0.031493 -1.188617 6 6 0 -1.393681 -0.063045 0.019290 7 1 0 -1.246195 -0.056543 2.179792 8 1 0 1.246195 0.056543 2.179792 9 1 0 2.492196 0.112987 0.019346 10 1 0 1.245940 0.056489 -2.141040 11 1 0 -1.245940 -0.056489 -2.141040 12 1 0 -2.492196 -0.112987 0.019346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 C 2.416406 1.395097 0.000000 4 C 2.789945 2.416103 1.394877 0.000000 5 C 2.416103 2.789945 2.416212 1.395019 0.000000 6 C 1.395097 2.416406 2.790212 2.416212 1.394877 7 H 1.099677 2.165661 3.413358 3.889622 3.413011 8 H 2.165661 1.099677 2.165540 3.413011 3.889622 9 H 3.413287 2.165523 1.099650 2.165473 3.413171 10 H 3.889622 3.413075 2.165386 1.099677 2.165429 11 H 3.413075 3.889622 3.413051 2.165429 1.099677 12 H 2.165523 3.413287 3.889862 3.413171 2.165473 6 7 8 9 10 6 C 0.000000 7 H 2.165540 0.000000 8 H 3.413358 2.494955 0.000000 9 H 3.889862 4.321092 2.494640 0.000000 10 H 3.413051 4.989299 4.320832 2.494717 0.000000 11 H 2.165386 4.320832 4.989299 4.320840 2.494441 12 H 1.099650 2.494640 4.321092 4.989512 4.320840 11 12 11 H 0.000000 12 H 2.494717 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697509 -1.208001 5 6 0 -0.000054 -0.697509 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247477 2.160409 8 1 0 -0.000121 1.247477 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869585 5.6858390 2.8431994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.43865 -1.15289 -1.15281 -0.84747 -0.84745 Alpha occ. eigenvalues -- -0.65620 -0.59249 -0.56597 -0.52043 -0.52039 Alpha occ. eigenvalues -- -0.49177 -0.43689 -0.43688 -0.35476 -0.35473 Alpha virt. eigenvalues -- 0.02039 0.02040 0.10944 0.14832 0.14832 Alpha virt. eigenvalues -- 0.14876 0.15409 0.16900 0.16902 0.18827 Alpha virt. eigenvalues -- 0.18828 0.20625 0.20625 0.21054 0.22541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130105 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130113 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130105 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869879 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869901 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869870 Mulliken charges: 1 1 C -0.130131 2 C -0.130131 3 C -0.130105 4 C -0.130113 5 C -0.130113 6 C -0.130105 7 H 0.130121 8 H 0.130121 9 H 0.130130 10 H 0.130099 11 H 0.130099 12 H 0.130130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C -0.000010 3 C 0.000024 4 C -0.000014 5 C -0.000014 6 C 0.000024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 1.196008936218D+02 E-N=-1.995953636869D+02 KE=-1.879691177073D+01 Symmetry A KE=-1.072405648892D+01 Symmetry B KE=-8.072855281813D+00 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C6H6|XZ7013|09-Dec-2015|0 ||# opt am1 geom=connectivity||Cyclohexa13diene AM1||0,1|C,-0.69687021 37,-0.0311807662,1.2274853155|C,0.6968702137,0.0311807662,1.2274853155 |C,1.3936807179,0.0630445012,0.0192903645|C,0.6967981677,0.0314931221, -1.1886173831|C,-0.6967981677,-0.0314931221,-1.1886173831|C,-1.3936807 179,-0.0630445012,0.0192903645|H,-1.2461953478,-0.056542582,2.17979202 98|H,1.2461953478,0.056542582,2.1797920298|H,2.4921962541,0.1129869975 ,0.0193461928|H,1.2459403646,0.0564887978,-2.1410397396|H,-1.245940364 5,-0.0564887978,-2.1410397396|H,-2.4921962541,-0.1129869975,0.01934619 28||Version=EM64W-G09RevD.01|State=1-A|HF=0.0349529|RMSD=6.585e-009|RM SF=7.383e-005|Dipole=0.,0.,0.0000691|PG=C02 [X(C6H6)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 11:53:50 2015.