Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM! .chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.47152 -0.03895 -0.23099 C 0.76948 1.25478 0.23105 C -0.70186 1.29388 -0.23091 C -1.47165 0.03901 0.23055 C -0.76955 -1.25491 -0.23054 C 0.70212 -1.29376 0.23084 H -1.19387 2.20021 0.14644 H 0.80405 1.31083 1.33014 H 1.30894 2.13409 -0.1454 H 1.53759 -0.04058 -1.33009 H 2.50271 -0.06603 0.14561 H -2.50245 0.06646 -0.14706 H -1.30844 -2.13404 0.14711 H 1.19375 -2.20023 -0.14667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 estimate D2E/DX2 ! ! R2 R(1,6) 1.5427 estimate D2E/DX2 ! ! R3 R(1,10) 1.1011 estimate D2E/DX2 ! ! R4 R(1,11) 1.0981 estimate D2E/DX2 ! ! R5 R(2,3) 1.5427 estimate D2E/DX2 ! ! R6 R(2,8) 1.1011 estimate D2E/DX2 ! ! R7 R(2,9) 1.0981 estimate D2E/DX2 ! ! R8 R(3,4) 1.5428 estimate D2E/DX2 ! ! R9 R(3,7) 1.0981 estimate D2E/DX2 ! ! R10 R(4,5) 1.5427 estimate D2E/DX2 ! ! R11 R(4,12) 1.0981 estimate D2E/DX2 ! ! R12 R(5,6) 1.5428 estimate D2E/DX2 ! ! R13 R(5,13) 1.0981 estimate D2E/DX2 ! ! R14 R(6,14) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4378 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.1171 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.1991 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.1199 estimate D2E/DX2 ! ! A5 A(6,1,11) 110.2192 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.6158 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4439 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.108 estimate D2E/DX2 ! ! A9 A(1,2,9) 110.198 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.1216 estimate D2E/DX2 ! ! A11 A(3,2,9) 110.2176 estimate D2E/DX2 ! ! A12 A(8,2,9) 106.6195 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.4512 estimate D2E/DX2 ! ! A14 A(2,3,7) 110.2029 estimate D2E/DX2 ! ! A15 A(4,3,7) 110.1798 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.4531 estimate D2E/DX2 ! ! A17 A(3,4,12) 110.1927 estimate D2E/DX2 ! ! A18 A(5,4,12) 110.2066 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.4619 estimate D2E/DX2 ! ! A20 A(4,5,13) 110.2033 estimate D2E/DX2 ! ! A21 A(6,5,13) 110.1887 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.4536 estimate D2E/DX2 ! ! A23 A(1,6,14) 110.1958 estimate D2E/DX2 ! ! A24 A(5,6,14) 110.1844 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.829 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.7372 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -177.5206 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.7371 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.6967 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -56.9545 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -177.5192 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -56.9531 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 59.7892 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.8052 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 177.4596 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -65.7593 estimate D2E/DX2 ! ! D13 D(10,1,6,14) 56.8951 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 177.4839 estimate D2E/DX2 ! ! D15 D(11,1,6,14) -59.8617 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 54.8173 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 177.4692 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -65.7408 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 56.911 estimate D2E/DX2 ! ! D20 D(9,2,3,4) 177.4977 estimate D2E/DX2 ! ! D21 D(9,2,3,7) -59.8504 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -54.779 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -177.4591 estimate D2E/DX2 ! ! D24 D(7,3,4,5) -177.4441 estimate D2E/DX2 ! ! D25 D(7,3,4,12) 59.8758 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 54.7557 estimate D2E/DX2 ! ! D27 D(3,4,5,13) 177.4264 estimate D2E/DX2 ! ! D28 D(12,4,5,6) 177.4279 estimate D2E/DX2 ! ! D29 D(12,4,5,13) -59.9014 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -54.7751 estimate D2E/DX2 ! ! D31 D(4,5,6,14) -177.4361 estimate D2E/DX2 ! ! D32 D(13,5,6,1) -177.4542 estimate D2E/DX2 ! ! D33 D(13,5,6,14) 59.8848 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471525 -0.038946 -0.230992 2 6 0 0.769483 1.254784 0.231046 3 6 0 -0.701860 1.293879 -0.230911 4 6 0 -1.471648 0.039011 0.230551 5 6 0 -0.769546 -1.254911 -0.230537 6 6 0 0.702120 -1.293760 0.230839 7 1 0 -1.193872 2.200207 0.146441 8 1 0 0.804052 1.310827 1.330141 9 1 0 1.308936 2.134090 -0.145403 10 1 0 1.537588 -0.040584 -1.330091 11 1 0 2.502707 -0.066027 0.145611 12 1 0 -2.502449 0.066460 -0.147061 13 1 0 -1.308443 -2.134044 0.147111 14 1 0 1.193755 -2.200230 -0.146666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542751 0.000000 3 C 2.549515 1.542655 0.000000 4 C 2.980162 2.549661 1.542794 0.000000 5 C 2.549700 2.979973 2.549689 1.542655 0.000000 6 C 1.542670 2.549434 2.979975 2.549813 1.542782 7 H 3.501515 2.180768 1.098135 2.180597 3.501430 8 H 2.168996 1.101065 2.169088 2.829385 3.390419 9 H 2.180791 1.098136 2.180955 3.501763 3.976514 10 H 1.101084 2.169127 2.829155 3.390788 2.829573 11 H 1.098135 2.180804 3.501480 3.976650 3.501796 12 H 3.976257 3.501517 2.180759 1.098133 2.180812 13 H 3.501516 3.976050 3.501643 2.180772 1.098135 14 H 2.180691 3.501399 3.976085 3.501552 2.180645 6 7 8 9 10 6 C 0.000000 7 H 3.976144 0.000000 8 H 2.828909 2.486734 0.000000 9 H 3.501420 2.520633 1.763491 0.000000 10 H 2.169093 3.829121 3.072657 2.486961 0.000000 11 H 2.180988 4.335956 2.486818 2.519979 1.763462 12 H 3.501752 2.520198 3.829298 4.336099 4.211048 13 H 2.180699 4.335765 4.210621 5.015297 3.829438 14 H 1.098136 5.015030 3.828883 4.335851 2.486522 11 12 13 14 11 H 0.000000 12 H 5.015456 0.000000 13 H 4.336076 2.520794 0.000000 14 H 2.520636 4.335874 2.520253 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215250 0.742671 -0.202707 2 6 0 -1.213182 -0.745846 0.202748 3 6 0 0.062380 -1.462003 -0.286992 4 6 0 1.336477 -0.742610 0.202259 5 6 0 1.334448 0.746068 -0.202238 6 6 0 0.058485 1.462183 0.286918 7 1 0 0.064002 -2.506932 0.050677 8 1 0 -1.270199 -0.820671 1.299787 9 1 0 -2.106008 -1.247883 -0.193134 10 1 0 -1.272630 0.817514 -1.299744 11 1 0 -2.109369 1.242285 0.193318 12 1 0 2.230087 -1.242328 -0.194779 13 1 0 2.226703 1.248171 0.194846 14 1 0 0.057262 2.507064 -0.050905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7824371 4.6824745 2.5442657 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.4957622008 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.216232874883 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35311 -1.12012 -1.10531 -0.84535 -0.81874 Alpha occ. eigenvalues -- -0.65167 -0.60534 -0.55379 -0.49786 -0.48563 Alpha occ. eigenvalues -- -0.48561 -0.46998 -0.41614 -0.41197 -0.39470 Alpha occ. eigenvalues -- -0.31357 Alpha virt. eigenvalues -- -0.03461 0.02386 0.13877 0.13914 0.14059 Alpha virt. eigenvalues -- 0.15489 0.15604 0.16246 0.16290 0.17172 Alpha virt. eigenvalues -- 0.17453 0.17759 0.18314 0.19090 0.19330 Alpha virt. eigenvalues -- 0.19367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.105958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105970 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 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.897171 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917637 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.893581 0.000000 14 H 0.000000 0.897173 Mulliken charges: 1 1 C -0.148166 2 C -0.148152 3 C -0.105958 4 C -0.133360 5 C -0.133341 6 C -0.105970 7 H 0.102829 8 H 0.095858 9 H 0.082363 10 H 0.095851 11 H 0.082369 12 H 0.106431 13 H 0.106419 14 H 0.102827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030053 2 C 0.030070 3 C -0.003129 4 C -0.026928 5 C -0.026922 6 C -0.003143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6097 Y= -0.0009 Z= 0.0000 Tot= 0.6097 N-N= 1.294957622008D+02 E-N=-2.176876484510D+02 KE=-1.981363066929D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035562720 -0.007418284 0.042663178 2 6 -0.025581595 -0.025757678 -0.042685808 3 6 -0.024246847 -0.114401023 0.131836805 4 6 0.097861425 0.052921527 -0.158216250 5 6 0.097704626 0.053156835 0.158208967 6 6 -0.109112582 0.042068657 -0.131824226 7 1 -0.003859942 0.009507567 -0.021382651 8 1 -0.003946407 -0.000369923 0.014006113 9 1 0.006769081 0.009929557 -0.008021227 10 1 -0.002465822 -0.003097303 -0.013991960 11 1 0.012011879 0.000262916 0.008026762 12 1 -0.009847111 -0.000249343 0.021422741 13 1 -0.005579979 -0.008124132 -0.021425272 14 1 0.005855993 -0.008429372 0.021382828 ------------------------------------------------------------------- Cartesian Forces: Max 0.158216250 RMS 0.059015572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133974774 RMS 0.027378009 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00482 0.00593 0.00875 0.01621 0.02040 Eigenvalues --- 0.02630 0.03214 0.03778 0.04285 0.05373 Eigenvalues --- 0.05993 0.07494 0.08743 0.08848 0.09071 Eigenvalues --- 0.09123 0.11847 0.11969 0.12506 0.16600 Eigenvalues --- 0.16815 0.22815 0.27168 0.27397 0.27518 Eigenvalues --- 0.28278 0.28280 0.28281 0.33563 0.33565 Eigenvalues --- 0.33889 0.33889 0.33889 0.33889 0.33889 Eigenvalues --- 0.33889 RFO step: Lambda=-1.44571716D-01 EMin= 4.81929913D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03868139 RMS(Int)= 0.00200571 Iteration 2 RMS(Cart)= 0.00218866 RMS(Int)= 0.00075893 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00075892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91538 -0.02465 0.00000 -0.03194 -0.03237 2.88300 R2 2.91522 -0.04427 0.00000 -0.05640 -0.05640 2.85883 R3 2.08075 0.01382 0.00000 0.01602 0.01602 2.09677 R4 2.07517 0.01403 0.00000 0.01614 0.01614 2.09132 R5 2.91519 -0.04427 0.00000 -0.05641 -0.05640 2.85880 R6 2.08071 0.01384 0.00000 0.01604 0.01604 2.09675 R7 2.07518 0.01403 0.00000 0.01614 0.01614 2.09132 R8 2.91546 -0.13397 0.00000 -0.17571 -0.17570 2.73976 R9 2.07517 0.00223 0.00000 0.00257 0.00257 2.07774 R10 2.91520 -0.06849 0.00000 -0.08932 -0.08892 2.82628 R11 2.07517 0.00187 0.00000 0.00215 0.00215 2.07732 R12 2.91544 -0.13397 0.00000 -0.17571 -0.17570 2.73974 R13 2.07517 0.00187 0.00000 0.00216 0.00216 2.07733 R14 2.07518 0.00223 0.00000 0.00257 0.00257 2.07774 A1 1.94496 -0.01213 0.00000 -0.01229 -0.01303 1.93193 A2 1.90445 0.00616 0.00000 0.00723 0.00714 1.91159 A3 1.92334 0.00105 0.00000 0.00001 0.00043 1.92376 A4 1.90450 -0.00274 0.00000 -0.00939 -0.00913 1.89537 A5 1.92369 0.00788 0.00000 0.01025 0.01045 1.93414 A6 1.86080 0.00032 0.00000 0.00486 0.00477 1.86556 A7 1.94506 -0.01214 0.00000 -0.01232 -0.01305 1.93201 A8 1.90429 0.00617 0.00000 0.00725 0.00716 1.91145 A9 1.92332 0.00106 0.00000 0.00002 0.00044 1.92376 A10 1.90453 -0.00274 0.00000 -0.00940 -0.00914 1.89539 A11 1.92366 0.00788 0.00000 0.01026 0.01046 1.93412 A12 1.86086 0.00032 0.00000 0.00485 0.00476 1.86562 A13 1.94519 0.00872 0.00000 0.02545 0.02403 1.96922 A14 1.92340 0.00958 0.00000 0.02588 0.02482 1.94822 A15 1.92300 0.00398 0.00000 0.01892 0.01816 1.94116 A16 1.94522 0.02269 0.00000 0.04562 0.04413 1.98936 A17 1.92323 0.00623 0.00000 0.02945 0.02759 1.95082 A18 1.92347 0.00598 0.00000 0.02495 0.02241 1.94587 A19 1.94538 0.02268 0.00000 0.04559 0.04411 1.98948 A20 1.92341 0.00599 0.00000 0.02497 0.02242 1.94583 A21 1.92316 0.00623 0.00000 0.02946 0.02760 1.95076 A22 1.94523 0.00872 0.00000 0.02544 0.02403 1.96926 A23 1.92328 0.00960 0.00000 0.02590 0.02485 1.94813 A24 1.92308 0.00397 0.00000 0.01890 0.01814 1.94122 D1 -0.95695 0.00914 0.00000 0.02052 0.02063 -0.93632 D2 1.14733 0.00210 0.00000 0.00577 0.00571 1.15304 D3 -3.09832 0.00670 0.00000 0.01591 0.01598 -3.08234 D4 1.14733 0.00210 0.00000 0.00578 0.00572 1.15305 D5 -3.03158 -0.00494 0.00000 -0.00897 -0.00920 -3.04078 D6 -0.99404 -0.00033 0.00000 0.00117 0.00107 -0.99297 D7 -3.09829 0.00671 0.00000 0.01591 0.01598 -3.08231 D8 -0.99402 -0.00034 0.00000 0.00116 0.00106 -0.99295 D9 1.04352 0.00427 0.00000 0.01129 0.01133 1.05485 D10 0.95653 -0.00797 0.00000 -0.02883 -0.02935 0.92718 D11 3.09725 0.00985 0.00000 0.03101 0.03097 3.12823 D12 -1.14772 -0.00615 0.00000 -0.02384 -0.02418 -1.17190 D13 0.99301 0.01166 0.00000 0.03600 0.03614 1.02915 D14 3.09768 -0.00946 0.00000 -0.03009 -0.03053 3.06715 D15 -1.04478 0.00836 0.00000 0.02975 0.02979 -1.01499 D16 0.95674 -0.00798 0.00000 -0.02885 -0.02937 0.92737 D17 3.09742 0.00985 0.00000 0.03101 0.03097 3.12839 D18 -1.14739 -0.00616 0.00000 -0.02387 -0.02421 -1.17160 D19 0.99328 0.01166 0.00000 0.03599 0.03614 1.02942 D20 3.09792 -0.00947 0.00000 -0.03010 -0.03054 3.06738 D21 -1.04459 0.00836 0.00000 0.02976 0.02980 -1.01479 D22 -0.95607 0.02714 0.00000 0.07884 0.07906 -0.87701 D23 -3.09724 -0.00052 0.00000 -0.00514 -0.00593 -3.10318 D24 -3.09698 0.00610 0.00000 0.01501 0.01516 -3.08182 D25 1.04503 -0.02155 0.00000 -0.06897 -0.06983 0.97520 D26 0.95567 -0.02983 0.00000 -0.09697 -0.09845 0.85722 D27 3.09668 -0.00203 0.00000 -0.01038 -0.01076 3.08591 D28 3.09670 -0.00203 0.00000 -0.01039 -0.01077 3.08593 D29 -1.04548 0.02577 0.00000 0.07620 0.07691 -0.96857 D30 -0.95601 0.02715 0.00000 0.07886 0.07908 -0.87693 D31 -3.09684 0.00610 0.00000 0.01501 0.01516 -3.08168 D32 -3.09716 -0.00051 0.00000 -0.00513 -0.00592 -3.10309 D33 1.04519 -0.02155 0.00000 -0.06899 -0.06984 0.97535 Item Value Threshold Converged? Maximum Force 0.133975 0.000450 NO RMS Force 0.027378 0.000300 NO Maximum Displacement 0.110230 0.001800 NO RMS Displacement 0.040019 0.001200 NO Predicted change in Energy=-6.822145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447119 -0.039659 -0.237267 2 6 0 0.755589 1.234730 0.237322 3 6 0 -0.691489 1.253645 -0.203362 4 6 0 -1.413316 0.057654 0.184639 5 6 0 -0.722118 -1.216201 -0.184633 6 6 0 0.674037 -1.263135 0.203294 7 1 0 -1.208530 2.160296 0.142378 8 1 0 0.788760 1.283908 1.345287 9 1 0 1.293392 2.125172 -0.140328 10 1 0 1.506650 -0.038710 -1.345230 11 1 0 2.486739 -0.074195 0.140534 12 1 0 -2.451160 0.072280 -0.177392 13 1 0 -1.275607 -2.094249 0.177432 14 1 0 1.152281 -2.190781 -0.142599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525620 0.000000 3 C 2.499485 1.512810 0.000000 4 C 2.893020 2.468286 1.449819 0.000000 5 C 2.468321 2.892875 2.470107 1.495602 0.000000 6 C 1.512827 2.499427 2.892094 2.470198 1.449806 7 H 3.469352 2.173350 1.099493 2.113013 3.426990 8 H 2.165581 1.109551 2.142513 2.774876 3.297567 9 H 2.172446 1.106680 2.168706 3.421477 3.902437 10 H 1.109561 2.165690 2.793896 3.297876 2.775045 11 H 1.106678 2.172449 3.461583 3.902533 3.421501 12 H 3.900345 3.436061 2.119609 1.099272 2.156344 13 H 3.436066 3.900185 3.419735 2.156317 1.099277 14 H 2.173297 3.469269 3.907332 3.427074 2.113041 6 7 8 9 10 6 C 0.000000 7 H 3.907384 0.000000 8 H 2.793696 2.490825 0.000000 9 H 3.461546 2.518089 1.780290 0.000000 10 H 2.142519 3.797474 3.082785 2.485891 0.000000 11 H 2.168734 4.318330 2.485761 2.517971 1.780261 12 H 3.419811 2.450753 3.779374 4.270528 4.128004 13 H 2.119559 4.255218 4.127643 4.950176 3.779509 14 H 1.099494 4.958478 3.797290 4.318260 2.490644 11 12 13 14 11 H 0.000000 12 H 4.950291 0.000000 13 H 4.270506 2.490315 0.000000 14 H 2.518110 4.255283 2.450791 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187340 0.732010 -0.207290 2 6 0 -1.184660 -0.736186 0.207326 3 6 0 0.079466 -1.421971 -0.262013 4 6 0 1.283055 -0.729380 0.154718 5 6 0 1.280420 0.733863 -0.154696 6 6 0 0.074411 1.422261 0.261945 7 1 0 0.103421 -2.478738 0.040563 8 1 0 -1.237148 -0.809185 1.313229 9 1 0 -2.081105 -1.248005 -0.191632 10 1 0 -1.240239 0.804972 -1.313186 11 1 0 -2.085562 1.240596 0.191802 12 1 0 2.189179 -1.220266 -0.227864 13 1 0 2.184773 1.227978 0.227934 14 1 0 0.094570 2.479065 -0.040785 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0003026 4.9707586 2.6745990 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.2069653788 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000864 0.000000 -0.000224 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.148025101545 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011511769 -0.002400002 0.033105246 2 6 -0.008264797 -0.008334002 -0.033118244 3 6 -0.021991416 -0.070448555 0.112371436 4 6 0.054937672 0.038025090 -0.134197143 5 6 0.061815512 0.025299404 0.134192691 6 6 -0.071033970 0.019996166 -0.112364742 7 1 -0.002466736 0.011658013 -0.021884132 8 1 -0.001846497 0.000193686 0.009529889 9 1 0.004398462 0.006478583 -0.005022594 10 1 -0.000848864 -0.001645549 -0.009521436 11 1 0.007827850 0.000155751 0.005026708 12 1 -0.011865247 -0.001313250 0.021406136 13 1 -0.007571371 -0.009233740 -0.021408793 14 1 0.008421171 -0.008431595 0.021884979 ------------------------------------------------------------------- Cartesian Forces: Max 0.134197143 RMS 0.045345525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077629571 RMS 0.017165381 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.82D-02 DEPred=-6.82D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1199D+00 Trust test= 1.00D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.00553 0.00738 0.01409 0.01752 Eigenvalues --- 0.02242 0.02273 0.03679 0.04232 0.05402 Eigenvalues --- 0.06029 0.07757 0.08936 0.08961 0.09160 Eigenvalues --- 0.09371 0.12238 0.12369 0.12687 0.16794 Eigenvalues --- 0.17189 0.22708 0.25781 0.27271 0.27448 Eigenvalues --- 0.28110 0.28279 0.33345 0.33564 0.33603 Eigenvalues --- 0.33852 0.33889 0.33889 0.33889 0.33889 Eigenvalues --- 0.40383 RFO step: Lambda=-3.26182157D-02 EMin= 4.68058775D-03 Quartic linear search produced a step of 1.10504. Iteration 1 RMS(Cart)= 0.04143941 RMS(Int)= 0.02780213 Iteration 2 RMS(Cart)= 0.01732075 RMS(Int)= 0.00993944 Iteration 3 RMS(Cart)= 0.00073023 RMS(Int)= 0.00991821 Iteration 4 RMS(Cart)= 0.00000381 RMS(Int)= 0.00991821 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00991821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88300 -0.00680 -0.03577 0.04335 0.00431 2.88731 R2 2.85883 -0.01748 -0.06232 0.04709 -0.01396 2.84487 R3 2.09677 0.00946 0.01770 0.00941 0.02711 2.12388 R4 2.09132 0.00906 0.01784 0.00675 0.02459 2.11591 R5 2.85880 -0.01748 -0.06232 0.04711 -0.01394 2.84485 R6 2.09675 0.00947 0.01772 0.00941 0.02713 2.12388 R7 2.09132 0.00906 0.01784 0.00675 0.02459 2.11591 R8 2.73976 -0.07763 -0.19415 -0.01006 -0.20469 2.53507 R9 2.07774 0.00389 0.00283 0.01375 0.01659 2.09433 R10 2.82628 -0.03177 -0.09826 0.04359 -0.05299 2.77329 R11 2.07732 0.00413 0.00238 0.01603 0.01841 2.09574 R12 2.73974 -0.07763 -0.19416 -0.01005 -0.20468 2.53505 R13 2.07733 0.00414 0.00238 0.01603 0.01841 2.09575 R14 2.07774 0.00389 0.00284 0.01375 0.01659 2.09433 A1 1.93193 -0.00781 -0.01440 0.01271 -0.00677 1.92516 A2 1.91159 0.00396 0.00789 -0.00391 0.00236 1.91395 A3 1.92376 0.00052 0.00047 -0.00213 0.00231 1.92607 A4 1.89537 -0.00287 -0.01009 -0.01328 -0.02032 1.87505 A5 1.93414 0.00651 0.01155 0.01673 0.02834 1.96247 A6 1.86556 -0.00004 0.00527 -0.01138 -0.00665 1.85891 A7 1.93201 -0.00782 -0.01443 0.01268 -0.00682 1.92519 A8 1.91145 0.00397 0.00791 -0.00389 0.00240 1.91386 A9 1.92376 0.00052 0.00049 -0.00212 0.00234 1.92610 A10 1.89539 -0.00287 -0.01010 -0.01328 -0.02033 1.87506 A11 1.93412 0.00651 0.01155 0.01674 0.02836 1.96248 A12 1.86562 -0.00004 0.00525 -0.01140 -0.00668 1.85894 A13 1.96922 0.00849 0.02656 0.07059 0.07859 2.04781 A14 1.94822 0.00685 0.02743 0.04299 0.05174 1.99997 A15 1.94116 0.00539 0.02007 0.07621 0.08374 2.02490 A16 1.98936 0.01652 0.04877 0.07168 0.09231 2.08166 A17 1.95082 0.00838 0.03049 0.09903 0.10665 2.05747 A18 1.94587 0.00456 0.02476 0.05859 0.05271 1.99858 A19 1.98948 0.01651 0.04874 0.07164 0.09223 2.08171 A20 1.94583 0.00457 0.02478 0.05860 0.05274 1.99857 A21 1.95076 0.00838 0.03050 0.09905 0.10668 2.05744 A22 1.96926 0.00849 0.02655 0.07058 0.07857 2.04784 A23 1.94813 0.00686 0.02746 0.04301 0.05179 1.99992 A24 1.94122 0.00538 0.02004 0.07619 0.08369 2.02491 D1 -0.93632 0.00912 0.02280 0.05945 0.08086 -0.85545 D2 1.15304 0.00322 0.00631 0.04844 0.05314 1.20619 D3 -3.08234 0.00585 0.01766 0.03099 0.04783 -3.03451 D4 1.15305 0.00322 0.00632 0.04845 0.05316 1.20621 D5 -3.04078 -0.00268 -0.01016 0.03744 0.02544 -3.01533 D6 -0.99297 -0.00005 0.00118 0.01999 0.02013 -0.97285 D7 -3.08231 0.00585 0.01766 0.03100 0.04784 -3.03448 D8 -0.99295 -0.00005 0.00118 0.01999 0.02012 -0.97284 D9 1.05485 0.00258 0.01252 0.00254 0.01480 1.06965 D10 0.92718 -0.00945 -0.03243 -0.10081 -0.13893 0.78825 D11 3.12823 0.01013 0.03423 0.09295 0.12472 -3.03023 D12 -1.17190 -0.00774 -0.02672 -0.09534 -0.12526 -1.29716 D13 1.02915 0.01183 0.03994 0.09842 0.13840 1.16755 D14 3.06715 -0.00971 -0.03374 -0.08314 -0.12083 2.94632 D15 -1.01499 0.00987 0.03292 0.11061 0.14283 -0.87216 D16 0.92737 -0.00946 -0.03246 -0.10087 -0.13900 0.78837 D17 3.12839 0.01012 0.03422 0.09292 0.12470 -3.03010 D18 -1.17160 -0.00775 -0.02675 -0.09540 -0.12534 -1.29695 D19 1.02942 0.01183 0.03993 0.09839 0.13835 1.16777 D20 3.06738 -0.00971 -0.03375 -0.08319 -0.12089 2.94649 D21 -1.01479 0.00987 0.03293 0.11059 0.14281 -0.87198 D22 -0.87701 0.02645 0.08736 0.22288 0.31364 -0.56338 D23 -3.10318 -0.00111 -0.00655 -0.00476 -0.01843 -3.12161 D24 -3.08182 0.00617 0.01676 0.04769 0.06329 -3.01853 D25 0.97520 -0.02138 -0.07716 -0.17995 -0.26878 0.70643 D26 0.85722 -0.03247 -0.10879 -0.29633 -0.41324 0.44399 D27 3.08591 -0.00305 -0.01189 -0.04853 -0.06494 3.02097 D28 3.08593 -0.00305 -0.01191 -0.04855 -0.06497 3.02096 D29 -0.96857 0.02637 0.08499 0.19925 0.28332 -0.68525 D30 -0.87693 0.02645 0.08738 0.22288 0.31365 -0.56328 D31 -3.08168 0.00617 0.01676 0.04768 0.06329 -3.01839 D32 -3.10309 -0.00111 -0.00655 -0.00478 -0.01845 -3.12153 D33 0.97535 -0.02139 -0.07717 -0.17997 -0.26881 0.70654 Item Value Threshold Converged? Maximum Force 0.077630 0.000450 NO RMS Force 0.017165 0.000300 NO Maximum Displacement 0.215787 0.001800 NO RMS Displacement 0.054409 0.001200 NO Predicted change in Energy=-9.528095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444122 -0.035845 -0.254805 2 6 0 0.757175 1.230178 0.254866 3 6 0 -0.700029 1.222103 -0.123043 4 6 0 -1.380201 0.082127 0.070450 5 6 0 -0.683547 -1.201834 -0.070463 6 6 0 0.642931 -1.253098 0.122997 7 1 0 -1.243187 2.158551 0.114247 8 1 0 0.813879 1.265540 1.376785 9 1 0 1.290809 2.140538 -0.119549 10 1 0 1.504848 -0.007610 -1.376715 11 1 0 2.498177 -0.084747 0.119741 12 1 0 -2.449510 0.059999 -0.222814 13 1 0 -1.285017 -2.086230 0.222809 14 1 0 1.131898 -2.218916 -0.114429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527899 0.000000 3 C 2.489413 1.505431 0.000000 4 C 2.845436 2.433188 1.341499 0.000000 5 C 2.433206 2.845383 2.424564 1.467563 0.000000 6 C 1.505439 2.489398 2.826783 2.424593 1.341492 7 H 3.489012 2.209773 1.108270 2.081400 3.411672 8 H 2.180114 1.123908 2.131499 2.814421 3.228738 9 H 2.185965 1.119691 2.192480 3.377491 3.882260 10 H 1.123907 2.180181 2.818753 3.228908 2.814523 11 H 1.119691 2.185949 3.463426 3.882279 3.377489 12 H 3.894943 3.446785 2.102647 1.109016 2.175789 13 H 3.446794 3.894886 3.377409 2.175786 1.109021 14 H 2.209749 3.488990 3.898288 3.411689 2.081401 6 7 8 9 10 6 C 0.000000 7 H 3.898316 0.000000 8 H 2.818643 2.573517 0.000000 9 H 3.463429 2.544822 1.797805 0.000000 10 H 2.131496 3.803540 3.111288 2.498163 0.000000 11 H 2.192485 4.362363 2.498058 2.543008 1.797786 12 H 3.377426 2.443921 3.829068 4.281272 4.119831 13 H 2.102630 4.246375 4.119634 4.961618 3.829162 14 H 1.108271 4.985533 3.803458 4.362353 2.573390 11 12 13 14 11 H 0.000000 12 H 4.961643 0.000000 13 H 4.281251 2.482121 0.000000 14 H 2.544844 4.246373 2.443934 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181913 0.730536 -0.219999 2 6 0 -1.180580 -0.732631 0.220020 3 6 0 0.104695 -1.400413 -0.190415 4 6 0 1.245591 -0.731833 0.035364 5 6 0 1.244274 0.734025 -0.035343 6 6 0 0.102203 1.400604 0.190369 7 1 0 0.136489 -2.492648 -0.005285 8 1 0 -1.247251 -0.790520 1.340454 9 1 0 -2.083295 -1.260535 -0.180144 10 1 0 -1.248788 0.788409 -1.340421 11 1 0 -2.085538 1.256803 0.180266 12 1 0 2.196451 -1.206861 -0.281067 13 1 0 2.194277 1.210753 0.281125 14 1 0 0.132047 2.492872 0.005103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1339803 5.1234817 2.7276155 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0700000372 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000003 0.000442 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.715116445646E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002595001 0.000614222 0.017943476 2 6 -0.000890565 -0.002511081 -0.017946034 3 6 0.013646612 0.015981273 0.064989518 4 6 -0.008315779 -0.024100921 -0.071298960 5 6 -0.024748720 0.006156388 0.071300153 6 6 0.020847411 0.002740644 -0.064990053 7 1 0.004165146 0.004546274 -0.018310584 8 1 -0.000006529 -0.000307922 0.000565959 9 1 -0.001938302 -0.001114733 -0.002649790 10 1 -0.000265489 0.000167914 -0.000565089 11 1 -0.001990467 -0.001018143 0.002650127 12 1 -0.001815912 -0.001410923 0.015881407 13 1 -0.002172564 -0.000751896 -0.015883841 14 1 0.006080158 0.001008904 0.018313710 ------------------------------------------------------------------- Cartesian Forces: Max 0.071300153 RMS 0.023270479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020016725 RMS 0.007005379 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.65D-02 DEPred=-9.53D-02 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0118D+00 Trust test= 8.03D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00404 0.00488 0.00788 0.00807 Eigenvalues --- 0.01180 0.01871 0.03457 0.04078 0.05446 Eigenvalues --- 0.06031 0.08291 0.08899 0.08990 0.10736 Eigenvalues --- 0.11794 0.13093 0.13920 0.14459 0.18090 Eigenvalues --- 0.18657 0.22347 0.27278 0.27316 0.27881 Eigenvalues --- 0.28279 0.30693 0.33371 0.33564 0.33845 Eigenvalues --- 0.33889 0.33889 0.33889 0.33889 0.34105 Eigenvalues --- 0.45516 RFO step: Lambda=-3.86721003D-02 EMin= 3.39025555D-03 Quartic linear search produced a step of 0.40475. Iteration 1 RMS(Cart)= 0.04702918 RMS(Int)= 0.03253899 Iteration 2 RMS(Cart)= 0.01797984 RMS(Int)= 0.01019177 Iteration 3 RMS(Cart)= 0.00075616 RMS(Int)= 0.01016739 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.01016739 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.01016739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88731 -0.00536 0.00174 -0.02915 -0.02935 2.85796 R2 2.84487 -0.00917 -0.00565 -0.03781 -0.04296 2.80191 R3 2.12388 0.00055 0.01097 -0.01065 0.00033 2.12420 R4 2.11591 -0.00094 0.00995 -0.01386 -0.00391 2.11200 R5 2.84485 -0.00917 -0.00564 -0.03782 -0.04295 2.80190 R6 2.12388 0.00055 0.01098 -0.01065 0.00033 2.12421 R7 2.11591 -0.00094 0.00995 -0.01387 -0.00391 2.11199 R8 2.53507 0.01976 -0.08285 0.15635 0.07372 2.60878 R9 2.09433 -0.00212 0.00671 -0.01592 -0.00920 2.08512 R10 2.77329 -0.00797 -0.02145 -0.01717 -0.03804 2.73525 R11 2.09574 -0.00242 0.00745 -0.01804 -0.01058 2.08515 R12 2.53505 0.01977 -0.08284 0.15636 0.07373 2.60878 R13 2.09575 -0.00242 0.00745 -0.01804 -0.01059 2.08516 R14 2.09433 -0.00212 0.00671 -0.01592 -0.00920 2.08513 A1 1.92516 0.00329 -0.00274 0.02936 0.02300 1.94816 A2 1.91395 -0.00063 0.00095 -0.00268 -0.00252 1.91143 A3 1.92607 -0.00132 0.00094 -0.01272 -0.00900 1.91708 A4 1.87505 -0.00218 -0.00823 -0.00610 -0.01186 1.86319 A5 1.96247 -0.00078 0.01147 -0.02195 -0.01071 1.95176 A6 1.85891 0.00150 -0.00269 0.01380 0.01059 1.86950 A7 1.92519 0.00328 -0.00276 0.02938 0.02299 1.94818 A8 1.91386 -0.00062 0.00097 -0.00266 -0.00248 1.91138 A9 1.92610 -0.00132 0.00095 -0.01273 -0.00900 1.91710 A10 1.87506 -0.00218 -0.00823 -0.00611 -0.01188 1.86318 A11 1.96248 -0.00078 0.01148 -0.02195 -0.01071 1.95177 A12 1.85894 0.00150 -0.00270 0.01379 0.01058 1.86952 A13 2.04781 0.00413 0.03181 0.02879 0.04106 2.08887 A14 1.99997 -0.00099 0.02094 0.02689 0.02609 2.02606 A15 2.02490 0.00601 0.03389 0.05814 0.07414 2.09905 A16 2.08166 -0.00140 0.03736 0.00290 0.01208 2.09374 A17 2.05747 0.00788 0.04317 0.05417 0.07106 2.12852 A18 1.99858 0.00187 0.02133 0.04572 0.03858 2.03716 A19 2.08171 -0.00141 0.03733 0.00291 0.01205 2.09376 A20 1.99857 0.00188 0.02135 0.04571 0.03859 2.03716 A21 2.05744 0.00788 0.04318 0.05417 0.07107 2.12851 A22 2.04784 0.00412 0.03180 0.02879 0.04105 2.08889 A23 1.99992 -0.00099 0.02096 0.02690 0.02612 2.02604 A24 2.02491 0.00601 0.03388 0.05814 0.07413 2.09905 D1 -0.85545 0.00249 0.03273 0.00570 0.03640 -0.81905 D2 1.20619 0.00142 0.02151 0.01429 0.03419 1.24038 D3 -3.03451 0.00209 0.01936 0.02200 0.04029 -2.99422 D4 1.20621 0.00142 0.02152 0.01429 0.03420 1.24041 D5 -3.01533 0.00035 0.01030 0.02288 0.03199 -2.98334 D6 -0.97285 0.00102 0.00815 0.03059 0.03809 -0.93476 D7 -3.03448 0.00209 0.01936 0.02199 0.04029 -2.99419 D8 -0.97284 0.00102 0.00814 0.03058 0.03808 -0.93475 D9 1.06965 0.00169 0.00599 0.03829 0.04418 1.11383 D10 0.78825 -0.00751 -0.05623 -0.07200 -0.13078 0.65747 D11 -3.03023 0.00745 0.05048 0.10833 0.15634 -2.87390 D12 -1.29716 -0.00731 -0.05070 -0.08181 -0.13356 -1.43071 D13 1.16755 0.00764 0.05601 0.09851 0.15356 1.32110 D14 2.94632 -0.00735 -0.04890 -0.08251 -0.13324 2.81308 D15 -0.87216 0.00761 0.05781 0.09781 0.15388 -0.71829 D16 0.78837 -0.00751 -0.05626 -0.07200 -0.13080 0.65757 D17 -3.03010 0.00745 0.05047 0.10832 0.15632 -2.87378 D18 -1.29695 -0.00732 -0.05073 -0.08184 -0.13362 -1.43056 D19 1.16777 0.00764 0.05600 0.09848 0.15350 1.32128 D20 2.94649 -0.00735 -0.04893 -0.08252 -0.13327 2.81322 D21 -0.87198 0.00761 0.05780 0.09779 0.15385 -0.71813 D22 -0.56338 0.01386 0.12694 0.16836 0.30116 -0.26221 D23 -3.12161 -0.00195 -0.00746 -0.03339 -0.04207 3.11951 D24 -3.01853 0.00138 0.02562 -0.00235 0.02092 -2.99761 D25 0.70643 -0.01443 -0.10879 -0.20410 -0.32232 0.38411 D26 0.44399 -0.02002 -0.16726 -0.23504 -0.40085 0.04314 D27 3.02097 -0.00274 -0.02629 -0.03644 -0.06408 2.95689 D28 3.02096 -0.00274 -0.02630 -0.03646 -0.06410 2.95685 D29 -0.68525 0.01454 0.11467 0.16214 0.27267 -0.41258 D30 -0.56328 0.01387 0.12695 0.16835 0.30115 -0.26213 D31 -3.01839 0.00138 0.02562 -0.00236 0.02090 -2.99749 D32 -3.12153 -0.00195 -0.00747 -0.03341 -0.04210 3.11955 D33 0.70654 -0.01443 -0.10880 -0.20413 -0.32236 0.38418 Item Value Threshold Converged? Maximum Force 0.020017 0.000450 NO RMS Force 0.007005 0.000300 NO Maximum Displacement 0.157325 0.001800 NO RMS Displacement 0.050811 0.001200 NO Predicted change in Energy=-4.262527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436640 -0.024834 -0.268372 2 6 0 0.762335 1.217909 0.268432 3 6 0 -0.685491 1.235108 -0.050791 4 6 0 -1.407945 0.059345 -0.012803 5 6 0 -0.717772 -1.212689 0.012787 6 6 0 0.661762 -1.247999 0.050760 7 1 0 -1.196624 2.205943 0.066308 8 1 0 0.847266 1.236855 1.389141 9 1 0 1.283564 2.128581 -0.116366 10 1 0 1.498955 0.036047 -1.389070 11 1 0 2.484202 -0.084313 0.116537 12 1 0 -2.490729 0.032175 -0.223429 13 1 0 -1.330820 -2.105632 0.223392 14 1 0 1.197006 -2.205740 -0.066450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512368 0.000000 3 C 2.477547 1.482700 0.000000 4 C 2.857283 2.476182 1.380508 0.000000 5 C 2.476195 2.857250 2.448835 1.447433 0.000000 6 C 1.482705 2.477539 2.826875 2.448851 1.380508 7 H 3.467341 2.203312 1.103399 2.158426 3.452421 8 H 2.164849 1.124082 2.103034 2.904816 3.216203 9 H 2.164194 1.117619 2.163278 3.396569 3.896936 10 H 1.124079 2.164883 2.828523 3.216321 2.904897 11 H 1.117621 2.164181 3.437415 3.896944 3.396562 12 H 3.928041 3.497187 2.176174 1.103415 2.179188 13 H 3.497198 3.928009 3.413528 2.179188 1.103417 14 H 2.203304 3.467342 3.922178 3.452428 2.158426 6 7 8 9 10 6 C 0.000000 7 H 3.922188 0.000000 8 H 2.828458 2.620402 0.000000 9 H 3.437421 2.488108 1.803353 0.000000 10 H 2.103040 3.754027 3.095980 2.458631 0.000000 11 H 2.163280 4.335467 2.458570 2.528374 1.803344 12 H 3.413535 2.546355 3.897929 4.318758 4.156478 13 H 2.176171 4.316523 4.156351 4.987886 3.898006 14 H 1.103401 5.020960 3.754002 4.335473 2.620326 11 12 13 14 11 H 0.000000 12 H 4.987894 0.000000 13 H 4.318743 2.472905 0.000000 14 H 2.488134 4.316515 2.546357 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184053 0.719925 -0.230746 2 6 0 -1.183798 -0.720307 0.230761 3 6 0 0.080699 -1.407868 -0.125200 4 6 0 1.276310 -0.721721 -0.050921 5 6 0 1.276067 0.722124 0.050939 6 6 0 0.080239 1.407898 0.125165 7 1 0 0.067154 -2.509601 -0.066109 8 1 0 -1.267497 -0.755595 1.351168 9 1 0 -2.076140 -1.251268 -0.182614 10 1 0 -1.267846 0.755240 -1.351141 11 1 0 -2.076545 1.250574 0.182711 12 1 0 2.241073 -1.202268 -0.287206 13 1 0 2.240671 1.202992 0.287235 14 1 0 0.066345 2.509622 0.065962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1528348 5.0273920 2.6977535 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7947892843 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002145 0.000002 0.000363 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.414318038626E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151171 -0.002058645 0.004736399 2 6 -0.001094107 0.002086300 -0.004735210 3 6 -0.028663514 -0.032208336 0.030665535 4 6 0.022574558 0.030509258 -0.027926852 5 6 0.037882325 0.002287282 0.027926280 6 6 -0.042626700 -0.006465367 -0.030667759 7 1 0.001483129 -0.001659389 -0.010593493 8 1 0.001793174 0.000673427 0.002324758 9 1 -0.000326726 0.001677342 -0.002019275 10 1 0.001540144 0.001138557 -0.002324836 11 1 0.001227849 -0.001189108 0.002018915 12 1 0.002322573 0.002448464 0.006591901 13 1 0.003319430 0.000613425 -0.006592629 14 1 -0.000583304 0.002146789 0.010596265 ------------------------------------------------------------------- Cartesian Forces: Max 0.042626700 RMS 0.015789860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040742421 RMS 0.007424541 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.01D-02 DEPred=-4.26D-02 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-01 DXNew= 1.4270D+00 2.9191D+00 Trust test= 7.06D-01 RLast= 9.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00300 0.00333 0.00358 0.00449 Eigenvalues --- 0.00531 0.02739 0.03365 0.03940 0.05415 Eigenvalues --- 0.05919 0.08679 0.09085 0.09201 0.11625 Eigenvalues --- 0.13803 0.14641 0.15455 0.15696 0.19503 Eigenvalues --- 0.19687 0.22089 0.27077 0.27320 0.27685 Eigenvalues --- 0.28279 0.32271 0.33564 0.33574 0.33846 Eigenvalues --- 0.33889 0.33889 0.33889 0.33889 0.34085 Eigenvalues --- 0.61165 RFO step: Lambda=-2.06328363D-02 EMin= 2.37271364D-03 Quartic linear search produced a step of 0.34915. Iteration 1 RMS(Cart)= 0.03665256 RMS(Int)= 0.01008461 Iteration 2 RMS(Cart)= 0.00607235 RMS(Int)= 0.00565349 Iteration 3 RMS(Cart)= 0.00004860 RMS(Int)= 0.00565321 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00565321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 0.00317 -0.01025 0.02417 0.01257 2.87053 R2 2.80191 0.00010 -0.01500 0.01318 -0.00117 2.80074 R3 2.12420 0.00246 0.00011 0.00741 0.00753 2.13173 R4 2.11200 0.00191 -0.00137 0.00411 0.00275 2.11475 R5 2.80190 0.00010 -0.01500 0.01319 -0.00116 2.80074 R6 2.12421 0.00246 0.00011 0.00741 0.00752 2.13173 R7 2.11199 0.00191 -0.00137 0.00411 0.00275 2.11474 R8 2.60878 -0.04074 0.02574 -0.11078 -0.08490 2.52388 R9 2.08512 -0.00327 -0.00321 -0.01040 -0.01361 2.07151 R10 2.73525 0.00160 -0.01328 0.02246 0.00902 2.74427 R11 2.08515 -0.00360 -0.00370 -0.01125 -0.01494 2.07021 R12 2.60878 -0.04074 0.02574 -0.11077 -0.08489 2.52389 R13 2.08516 -0.00360 -0.00370 -0.01125 -0.01495 2.07021 R14 2.08513 -0.00327 -0.00321 -0.01040 -0.01361 2.07151 A1 1.94816 -0.00374 0.00803 -0.00131 0.00657 1.95473 A2 1.91143 0.00102 -0.00088 0.00207 -0.00035 1.91108 A3 1.91708 0.00098 -0.00314 -0.00211 -0.00359 1.91349 A4 1.86319 0.00037 -0.00414 0.00233 0.00026 1.86345 A5 1.95176 0.00192 -0.00374 0.00237 -0.00333 1.94844 A6 1.86950 -0.00043 0.00370 -0.00327 0.00034 1.86985 A7 1.94818 -0.00374 0.00803 -0.00132 0.00655 1.95473 A8 1.91138 0.00102 -0.00086 0.00209 -0.00032 1.91107 A9 1.91710 0.00098 -0.00314 -0.00212 -0.00360 1.91350 A10 1.86318 0.00037 -0.00415 0.00233 0.00026 1.86344 A11 1.95177 0.00192 -0.00374 0.00238 -0.00332 1.94845 A12 1.86952 -0.00043 0.00369 -0.00328 0.00033 1.86984 A13 2.08887 -0.00070 0.01434 0.01357 0.01562 2.10449 A14 2.02606 0.00202 0.00911 0.01709 0.00839 2.03445 A15 2.09905 0.00077 0.02589 0.02889 0.03814 2.13718 A16 2.09374 0.00507 0.00422 0.01264 0.00931 2.10305 A17 2.12852 -0.00369 0.02481 -0.00735 0.00678 2.13530 A18 2.03716 -0.00009 0.01347 0.00256 0.00505 2.04222 A19 2.09376 0.00507 0.00421 0.01262 0.00928 2.10304 A20 2.03716 -0.00009 0.01347 0.00257 0.00506 2.04222 A21 2.12851 -0.00369 0.02481 -0.00734 0.00679 2.13531 A22 2.08889 -0.00070 0.01433 0.01358 0.01562 2.10450 A23 2.02604 0.00202 0.00912 0.01710 0.00841 2.03444 A24 2.09905 0.00077 0.02588 0.02889 0.03813 2.13718 D1 -0.81905 0.00297 0.01271 0.06689 0.07603 -0.74302 D2 1.24038 0.00179 0.01194 0.07031 0.08018 1.32056 D3 -2.99422 0.00244 0.01407 0.06632 0.07829 -2.91593 D4 1.24041 0.00179 0.01194 0.07030 0.08017 1.32058 D5 -2.98334 0.00061 0.01117 0.07372 0.08432 -2.89902 D6 -0.93476 0.00127 0.01330 0.06972 0.08243 -0.85232 D7 -2.99419 0.00244 0.01407 0.06631 0.07828 -2.91590 D8 -0.93475 0.00127 0.01330 0.06972 0.08243 -0.85232 D9 1.11383 0.00192 0.01543 0.06573 0.08054 1.19438 D10 0.65747 -0.00268 -0.04566 -0.05509 -0.10223 0.55525 D11 -2.87390 0.00313 0.05459 0.11142 0.16319 -2.71070 D12 -1.43071 -0.00201 -0.04663 -0.05833 -0.10574 -1.53645 D13 1.32110 0.00379 0.05361 0.10818 0.15968 1.48078 D14 2.81308 -0.00276 -0.04652 -0.05707 -0.10452 2.70857 D15 -0.71829 0.00305 0.05373 0.10944 0.16090 -0.55739 D16 0.65757 -0.00268 -0.04567 -0.05511 -0.10225 0.55532 D17 -2.87378 0.00313 0.05458 0.11138 0.16315 -2.71063 D18 -1.43056 -0.00202 -0.04665 -0.05837 -0.10580 -1.53636 D19 1.32128 0.00379 0.05360 0.10812 0.15960 1.48087 D20 2.81322 -0.00276 -0.04653 -0.05710 -0.10456 2.70866 D21 -0.71813 0.00305 0.05372 0.10939 0.16084 -0.55729 D22 -0.26221 0.00509 0.10515 0.04472 0.15176 -0.11045 D23 3.11951 -0.00133 -0.01469 0.00527 -0.00832 3.11118 D24 -2.99761 -0.00122 0.00730 -0.12595 -0.12258 -3.12019 D25 0.38411 -0.00764 -0.11254 -0.16541 -0.28266 0.10145 D26 0.04314 -0.00713 -0.13995 -0.04241 -0.18149 -0.13835 D27 2.95689 -0.00158 -0.02237 -0.00641 -0.02951 2.92738 D28 2.95685 -0.00158 -0.02238 -0.00640 -0.02951 2.92735 D29 -0.41258 0.00398 0.09520 0.02960 0.12247 -0.29011 D30 -0.26213 0.00509 0.10515 0.04472 0.15175 -0.11038 D31 -2.99749 -0.00122 0.00730 -0.12599 -0.12262 -3.12011 D32 3.11955 -0.00133 -0.01470 0.00527 -0.00833 3.11122 D33 0.38418 -0.00764 -0.11255 -0.16544 -0.28270 0.10148 Item Value Threshold Converged? Maximum Force 0.040742 0.000450 NO RMS Force 0.007425 0.000300 NO Maximum Displacement 0.140065 0.001800 NO RMS Displacement 0.040225 0.001200 NO Predicted change in Energy=-1.351423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426362 -0.028799 -0.281177 2 6 0 0.753416 1.211461 0.281241 3 6 0 -0.706048 1.216452 0.023328 4 6 0 -1.390676 0.070889 -0.029050 5 6 0 -0.698683 -1.204524 0.029023 6 6 0 0.634917 -1.255062 -0.023357 7 1 0 -1.196738 2.196458 0.001850 8 1 0 0.886058 1.236668 1.401195 9 1 0 1.248274 2.127038 -0.130052 10 1 0 1.519898 0.068695 -1.401118 11 1 0 2.463664 -0.113074 0.130204 12 1 0 -2.473930 0.042325 -0.189928 13 1 0 -1.313161 -2.097094 0.189866 14 1 0 1.188995 -2.200677 -0.001948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519018 0.000000 3 C 2.488081 1.482087 0.000000 4 C 2.830054 2.448329 1.335580 0.000000 5 C 2.448340 2.830052 2.420994 1.452206 0.000000 6 C 1.482085 2.488084 2.812250 2.420992 1.335585 7 H 3.451453 2.202584 1.096197 2.134622 3.437364 8 H 2.173410 1.128064 2.105642 2.930556 3.217714 9 H 2.168452 1.119073 2.161496 3.346939 3.862026 10 H 1.128061 2.173417 2.881185 3.217765 2.930613 11 H 1.119076 2.168445 3.438916 3.862012 3.346930 12 H 3.902008 3.464772 2.132946 1.095508 2.180384 13 H 3.464781 3.902003 3.372819 2.180386 1.095507 14 H 2.202582 3.451466 3.907506 3.437361 2.134622 6 7 8 9 10 6 C 0.000000 7 H 3.907504 0.000000 8 H 2.881170 2.686522 0.000000 9 H 3.438923 2.449551 1.807948 0.000000 10 H 2.105647 3.725023 3.101431 2.434371 0.000000 11 H 2.161489 4.330006 2.434351 2.561837 1.807950 12 H 3.372817 2.511630 3.904824 4.266663 4.173528 13 H 2.132953 4.299243 4.173470 4.950412 3.904881 14 H 1.096198 5.002653 3.725041 4.330016 2.686489 11 12 13 14 11 H 0.000000 12 H 4.950401 0.000000 13 H 4.266650 2.463482 0.000000 14 H 2.449557 4.299235 2.511635 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176933 0.723598 -0.230706 2 6 0 -1.176900 -0.723642 0.230718 3 6 0 0.103548 -1.404070 -0.075959 4 6 0 1.251611 -0.721642 -0.080162 5 6 0 1.251589 0.721685 0.080178 6 6 0 0.103498 1.404076 0.075929 7 1 0 0.067504 -2.495216 -0.174694 8 1 0 -1.305529 -0.761690 1.350778 9 1 0 -2.048477 -1.261969 -0.219707 10 1 0 -1.305619 0.761655 -1.350757 11 1 0 -2.048507 1.261890 0.219773 12 1 0 2.217382 -1.200540 -0.275307 13 1 0 2.217341 1.200615 0.275328 14 1 0 0.067425 2.495228 0.174594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1688502 5.1352771 2.7307703 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.2665943082 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000521 0.000001 0.000073 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.297754583350E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002649370 0.003229040 -0.001404462 2 6 0.004149786 0.000459080 0.001406007 3 6 0.002709738 0.009141195 0.007386270 4 6 -0.005382589 -0.009404156 -0.009550385 5 6 -0.010809363 0.000616361 0.009548718 6 6 0.009132445 -0.002712656 -0.007385203 7 1 -0.001007716 0.002058614 -0.002133043 8 1 0.001850565 0.000472103 -0.000735899 9 1 -0.000606024 0.000602348 -0.001393554 10 1 0.001404069 0.001294156 0.000735459 11 1 0.000173961 -0.000836540 0.001392242 12 1 -0.003600742 0.000146423 0.001581933 13 1 -0.001840144 -0.003099089 -0.001582129 14 1 0.001176642 -0.001966879 0.002134047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010809363 RMS 0.004394043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013918244 RMS 0.002778281 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.17D-02 DEPred=-1.35D-02 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 2.4000D+00 2.2937D+00 Trust test= 8.63D-01 RLast= 7.65D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00239 0.00249 0.00296 0.00302 Eigenvalues --- 0.00449 0.02166 0.03335 0.03896 0.05404 Eigenvalues --- 0.05869 0.08861 0.09139 0.09270 0.11836 Eigenvalues --- 0.14949 0.15838 0.15946 0.15966 0.20228 Eigenvalues --- 0.20384 0.22009 0.26936 0.27270 0.27797 Eigenvalues --- 0.28279 0.32344 0.33546 0.33564 0.33852 Eigenvalues --- 0.33888 0.33889 0.33889 0.33889 0.34142 Eigenvalues --- 0.71396 RFO step: Lambda=-2.58432046D-03 EMin= 2.33212273D-03 Quartic linear search produced a step of 0.06353. Iteration 1 RMS(Cart)= 0.03844500 RMS(Int)= 0.00103712 Iteration 2 RMS(Cart)= 0.00096554 RMS(Int)= 0.00054698 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00054698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87053 0.00159 0.00080 0.00567 0.00624 2.87677 R2 2.80074 0.00588 -0.00007 0.02005 0.01988 2.82062 R3 2.13173 -0.00050 0.00048 -0.00176 -0.00129 2.13044 R4 2.11475 0.00074 0.00017 0.00255 0.00273 2.11748 R5 2.80074 0.00588 -0.00007 0.02004 0.01988 2.82062 R6 2.13173 -0.00050 0.00048 -0.00177 -0.00129 2.13044 R7 2.11474 0.00074 0.00017 0.00256 0.00273 2.11747 R8 2.52388 0.01392 -0.00539 0.02263 0.01735 2.54123 R9 2.07151 0.00233 -0.00086 0.00473 0.00387 2.07538 R10 2.74427 0.00252 0.00057 0.00307 0.00385 2.74812 R11 2.07021 0.00332 -0.00095 0.00743 0.00648 2.07669 R12 2.52389 0.01391 -0.00539 0.02259 0.01731 2.54120 R13 2.07021 0.00332 -0.00095 0.00744 0.00649 2.07669 R14 2.07151 0.00233 -0.00086 0.00473 0.00387 2.07538 A1 1.95473 0.00083 0.00042 0.01139 0.01130 1.96604 A2 1.91108 -0.00068 -0.00002 -0.00344 -0.00363 1.90745 A3 1.91349 -0.00025 -0.00023 -0.00663 -0.00662 1.90687 A4 1.86345 0.00047 0.00002 0.01561 0.01590 1.87935 A5 1.94844 -0.00051 -0.00021 -0.01470 -0.01490 1.93354 A6 1.86985 0.00011 0.00002 -0.00213 -0.00214 1.86771 A7 1.95473 0.00083 0.00042 0.01140 0.01131 1.96604 A8 1.91107 -0.00068 -0.00002 -0.00345 -0.00363 1.90744 A9 1.91350 -0.00025 -0.00023 -0.00664 -0.00663 1.90687 A10 1.86344 0.00047 0.00002 0.01561 0.01590 1.87934 A11 1.94845 -0.00051 -0.00021 -0.01471 -0.01490 1.93355 A12 1.86984 0.00011 0.00002 -0.00213 -0.00213 1.86771 A13 2.10449 0.00080 0.00099 0.00956 0.00938 2.11388 A14 2.03445 -0.00003 0.00053 0.00496 0.00386 2.03830 A15 2.13718 -0.00059 0.00242 -0.00818 -0.00740 2.12978 A16 2.10305 -0.00147 0.00059 -0.00086 -0.00053 2.10252 A17 2.13530 0.00057 0.00043 -0.00560 -0.00628 2.12902 A18 2.04222 0.00103 0.00032 0.01012 0.00935 2.05157 A19 2.10304 -0.00146 0.00059 -0.00085 -0.00052 2.10252 A20 2.04222 0.00103 0.00032 0.01012 0.00934 2.05157 A21 2.13531 0.00056 0.00043 -0.00561 -0.00629 2.12902 A22 2.10450 0.00080 0.00099 0.00955 0.00938 2.11388 A23 2.03444 -0.00003 0.00053 0.00496 0.00385 2.03830 A24 2.13718 -0.00059 0.00242 -0.00817 -0.00740 2.12978 D1 -0.74302 0.00025 0.00483 0.06029 0.06477 -0.67826 D2 1.32056 0.00092 0.00509 0.08452 0.08937 1.40993 D3 -2.91593 0.00050 0.00497 0.07607 0.08089 -2.83503 D4 1.32058 0.00092 0.00509 0.08451 0.08936 1.40994 D5 -2.89902 0.00158 0.00536 0.10874 0.11397 -2.78505 D6 -0.85232 0.00117 0.00524 0.10029 0.10549 -0.74683 D7 -2.91590 0.00050 0.00497 0.07606 0.08089 -2.83502 D8 -0.85232 0.00117 0.00524 0.10029 0.10549 -0.74683 D9 1.19438 0.00075 0.00512 0.09184 0.09701 1.29139 D10 0.55525 -0.00066 -0.00649 -0.05060 -0.05732 0.49793 D11 -2.71070 0.00083 0.01037 0.00433 0.01483 -2.69587 D12 -1.53645 -0.00061 -0.00672 -0.06295 -0.07002 -1.60647 D13 1.48078 0.00088 0.01014 -0.00802 0.00213 1.48291 D14 2.70857 -0.00074 -0.00664 -0.06180 -0.06876 2.63981 D15 -0.55739 0.00074 0.01022 -0.00687 0.00339 -0.55399 D16 0.55532 -0.00066 -0.00650 -0.05071 -0.05743 0.49789 D17 -2.71063 0.00083 0.01036 0.00425 0.01475 -2.69588 D18 -1.53636 -0.00061 -0.00672 -0.06307 -0.07013 -1.60649 D19 1.48087 0.00088 0.01014 -0.00811 0.00205 1.48292 D20 2.70866 -0.00074 -0.00664 -0.06191 -0.06888 2.63978 D21 -0.55729 0.00074 0.01022 -0.00695 0.00330 -0.55399 D22 -0.11045 0.00196 0.00964 0.03087 0.04052 -0.06993 D23 3.11118 -0.00008 -0.00053 -0.02546 -0.02558 3.08560 D24 -3.12019 0.00034 -0.00779 -0.02846 -0.03639 3.12660 D25 0.10145 -0.00170 -0.01796 -0.08479 -0.10249 -0.00105 D26 -0.13835 -0.00191 -0.01153 -0.01793 -0.02935 -0.16770 D27 2.92738 0.00001 -0.00187 0.03475 0.03315 2.96053 D28 2.92735 0.00001 -0.00187 0.03481 0.03321 2.96056 D29 -0.29011 0.00193 0.00778 0.08749 0.09570 -0.19440 D30 -0.11038 0.00196 0.00964 0.03076 0.04040 -0.06997 D31 -3.12011 0.00034 -0.00779 -0.02854 -0.03648 3.12660 D32 3.11122 -0.00008 -0.00053 -0.02551 -0.02563 3.08559 D33 0.10148 -0.00170 -0.01796 -0.08480 -0.10251 -0.00103 Item Value Threshold Converged? Maximum Force 0.013918 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.131395 0.001800 NO RMS Displacement 0.038280 0.001200 NO Predicted change in Energy=-1.549288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436806 -0.028855 -0.272857 2 6 0 0.759070 1.220251 0.272917 3 6 0 -0.716965 1.216701 0.051139 4 6 0 -1.405687 0.064124 -0.023721 5 6 0 -0.712531 -1.213420 0.023645 6 6 0 0.629168 -1.264345 -0.051126 7 1 0 -1.212729 2.195544 0.003997 8 1 0 0.938161 1.285781 1.384052 9 1 0 1.228344 2.126974 -0.188817 10 1 0 1.589429 0.085575 -1.383982 11 1 0 2.452750 -0.129747 0.188926 12 1 0 -2.498837 0.045408 -0.134807 13 1 0 -1.324143 -2.119658 0.134684 14 1 0 1.179512 -2.213574 -0.003973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522321 0.000000 3 C 2.509007 1.492608 0.000000 4 C 2.854904 2.472002 1.344758 0.000000 5 C 2.471995 2.854908 2.430281 1.454244 0.000000 6 C 1.492608 2.509003 2.824557 2.430270 1.344746 7 H 3.470538 2.216192 1.098243 2.140316 3.445522 8 H 2.173077 1.127381 2.126235 2.994644 3.289605 9 H 2.167515 1.120519 2.161112 3.349735 3.869156 10 H 1.127381 2.173086 2.942528 3.289603 2.994632 11 H 1.120520 2.167511 3.446593 3.869153 3.349727 12 H 3.938764 3.487184 2.140460 1.098940 2.191037 13 H 3.487175 3.938766 3.392188 2.191037 1.098939 14 H 2.216189 3.470532 3.920006 3.445512 2.140304 6 7 8 9 10 6 C 0.000000 7 H 3.920007 0.000000 8 H 2.942508 2.712664 0.000000 9 H 3.446594 2.449636 1.807133 0.000000 10 H 2.126238 3.772339 3.086529 2.392930 0.000000 11 H 2.161108 4.344757 2.392912 2.595121 1.807133 12 H 3.392178 2.509268 3.957071 4.269393 4.275040 13 H 2.140447 4.318618 4.275039 4.965252 3.957057 14 H 1.098243 5.016294 3.772314 4.344756 2.712663 11 12 13 14 11 H 0.000000 12 H 4.965249 0.000000 13 H 4.269381 2.477910 0.000000 14 H 2.449628 4.318607 2.509250 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189845 0.729910 -0.216037 2 6 0 -1.189910 -0.729810 0.216029 3 6 0 0.109137 -1.411000 -0.060260 4 6 0 1.264185 -0.722659 -0.080894 5 6 0 1.264242 0.722559 0.080885 6 6 0 0.109258 1.410983 0.060275 7 1 0 0.078044 -2.500663 -0.193703 8 1 0 -1.378608 -0.789658 1.325894 9 1 0 -2.034805 -1.264776 -0.289470 10 1 0 -1.378532 0.789787 -1.325901 11 1 0 -2.034695 1.264945 0.289464 12 1 0 2.233928 -1.217242 -0.231400 13 1 0 2.234022 1.217066 0.231399 14 1 0 0.078254 2.500647 0.193728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1343564 5.0501988 2.6884429 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8131727969 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001206 0.000002 0.000030 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.284209916829E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003945280 -0.002182834 0.001012238 2 6 -0.003982085 -0.002118346 -0.001010348 3 6 0.004935826 -0.002578214 0.002266606 4 6 0.002621018 -0.000763607 -0.001926167 5 6 0.000773068 0.002616390 0.001929240 6 6 0.000546008 0.005541117 -0.002271438 7 1 0.000346977 0.000395073 0.000460053 8 1 -0.000163805 0.000304246 -0.001161132 9 1 -0.000803003 0.000113524 -0.000781456 10 1 0.000165059 -0.000302852 0.001161290 11 1 -0.000342537 -0.000734909 0.000780855 12 1 -0.000280378 -0.000283645 -0.000176851 13 1 -0.000392112 -0.000081048 0.000176533 14 1 0.000521245 0.000075107 -0.000459422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005541117 RMS 0.001852833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006189866 RMS 0.001259041 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.35D-03 DEPred=-1.55D-03 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 3.8575D+00 1.1549D+00 Trust test= 8.74D-01 RLast= 3.85D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00239 0.00256 0.00284 Eigenvalues --- 0.00436 0.01965 0.03297 0.03841 0.05382 Eigenvalues --- 0.05816 0.09008 0.09228 0.09327 0.11944 Eigenvalues --- 0.15523 0.15973 0.15999 0.16009 0.20548 Eigenvalues --- 0.20659 0.22001 0.26936 0.27389 0.28279 Eigenvalues --- 0.28469 0.32992 0.33456 0.33564 0.33860 Eigenvalues --- 0.33889 0.33889 0.33889 0.33889 0.37980 Eigenvalues --- 0.77737 RFO step: Lambda=-9.87834323D-04 EMin= 2.30274190D-03 Quartic linear search produced a step of 0.02521. Iteration 1 RMS(Cart)= 0.04058580 RMS(Int)= 0.00089154 Iteration 2 RMS(Cart)= 0.00098707 RMS(Int)= 0.00041326 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00041326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87677 -0.00261 0.00016 -0.00344 -0.00318 2.87359 R2 2.82062 -0.00619 0.00050 -0.01310 -0.01257 2.80805 R3 2.13044 -0.00115 -0.00003 -0.00327 -0.00330 2.12714 R4 2.11748 0.00008 0.00007 0.00103 0.00110 2.11858 R5 2.82062 -0.00619 0.00050 -0.01310 -0.01257 2.80805 R6 2.13044 -0.00115 -0.00003 -0.00327 -0.00330 2.12714 R7 2.11747 0.00008 0.00007 0.00103 0.00110 2.11858 R8 2.54123 -0.00194 0.00044 -0.00259 -0.00219 2.53903 R9 2.07538 0.00018 0.00010 0.00060 0.00070 2.07608 R10 2.74812 -0.00332 0.00010 -0.00864 -0.00862 2.73951 R11 2.07669 0.00030 0.00016 0.00174 0.00190 2.07860 R12 2.54120 -0.00193 0.00044 -0.00253 -0.00214 2.53906 R13 2.07669 0.00030 0.00016 0.00174 0.00190 2.07860 R14 2.07538 0.00018 0.00010 0.00060 0.00070 2.07608 A1 1.96604 0.00017 0.00028 0.01260 0.01184 1.97788 A2 1.90745 0.00002 -0.00009 -0.00025 -0.00019 1.90726 A3 1.90687 0.00035 -0.00017 -0.00254 -0.00231 1.90455 A4 1.87935 -0.00018 0.00040 0.00356 0.00419 1.88354 A5 1.93354 -0.00052 -0.00038 -0.01406 -0.01407 1.91948 A6 1.86771 0.00016 -0.00005 0.00033 0.00015 1.86786 A7 1.96604 0.00017 0.00029 0.01260 0.01184 1.97788 A8 1.90744 0.00003 -0.00009 -0.00023 -0.00017 1.90727 A9 1.90687 0.00034 -0.00017 -0.00255 -0.00233 1.90455 A10 1.87934 -0.00018 0.00040 0.00357 0.00420 1.88354 A11 1.93355 -0.00052 -0.00038 -0.01407 -0.01408 1.91947 A12 1.86771 0.00016 -0.00005 0.00033 0.00015 1.86786 A13 2.11388 0.00044 0.00024 0.00835 0.00742 2.12129 A14 2.03830 -0.00078 0.00010 -0.00826 -0.00765 2.03065 A15 2.12978 0.00035 -0.00019 0.00047 0.00080 2.13058 A16 2.10252 -0.00054 -0.00001 -0.00287 -0.00436 2.09816 A17 2.12902 0.00056 -0.00016 0.00216 0.00236 2.13137 A18 2.05157 -0.00002 0.00024 0.00117 0.00175 2.05332 A19 2.10252 -0.00054 -0.00001 -0.00286 -0.00436 2.09816 A20 2.05157 -0.00002 0.00024 0.00117 0.00174 2.05331 A21 2.12902 0.00056 -0.00016 0.00217 0.00236 2.13138 A22 2.11388 0.00044 0.00024 0.00835 0.00741 2.12129 A23 2.03830 -0.00078 0.00010 -0.00826 -0.00765 2.03065 A24 2.12978 0.00035 -0.00019 0.00048 0.00081 2.13059 D1 -0.67826 0.00014 0.00163 0.06526 0.06699 -0.61126 D2 1.40993 0.00005 0.00225 0.07766 0.07987 1.48980 D3 -2.83503 0.00044 0.00204 0.07647 0.07863 -2.75640 D4 1.40994 0.00005 0.00225 0.07764 0.07985 1.48979 D5 -2.78505 -0.00005 0.00287 0.09004 0.09273 -2.69232 D6 -0.74683 0.00035 0.00266 0.08885 0.09149 -0.65534 D7 -2.83502 0.00044 0.00204 0.07645 0.07861 -2.75641 D8 -0.74683 0.00035 0.00266 0.08885 0.09149 -0.65534 D9 1.29139 0.00074 0.00245 0.08767 0.09025 1.38164 D10 0.49793 -0.00043 -0.00144 -0.07917 -0.08072 0.41721 D11 -2.69587 -0.00022 0.00037 -0.06701 -0.06666 -2.76253 D12 -1.60647 -0.00044 -0.00177 -0.08903 -0.09079 -1.69726 D13 1.48291 -0.00024 0.00005 -0.07686 -0.07672 1.40619 D14 2.63981 -0.00024 -0.00173 -0.08381 -0.08572 2.55409 D15 -0.55399 -0.00004 0.00009 -0.07164 -0.07165 -0.62564 D16 0.49789 -0.00042 -0.00145 -0.07900 -0.08055 0.41734 D17 -2.69588 -0.00022 0.00037 -0.06705 -0.06670 -2.76258 D18 -1.60649 -0.00044 -0.00177 -0.08889 -0.09065 -1.69714 D19 1.48292 -0.00024 0.00005 -0.07694 -0.07680 1.40612 D20 2.63978 -0.00024 -0.00174 -0.08366 -0.08558 2.55421 D21 -0.55399 -0.00004 0.00008 -0.07171 -0.07173 -0.62571 D22 -0.06993 0.00049 0.00102 0.09478 0.09588 0.02594 D23 3.08560 0.00010 -0.00064 0.05393 0.05347 3.13907 D24 3.12660 0.00031 -0.00092 0.08245 0.08147 -3.07512 D25 -0.00105 -0.00008 -0.00258 0.04159 0.03906 0.03801 D26 -0.16770 -0.00070 -0.00074 -0.10283 -0.10327 -0.27096 D27 2.96053 -0.00032 0.00084 -0.06363 -0.06260 2.89793 D28 2.96056 -0.00032 0.00084 -0.06374 -0.06271 2.89784 D29 -0.19440 0.00007 0.00241 -0.02453 -0.02205 -0.21645 D30 -0.06997 0.00049 0.00102 0.09496 0.09605 0.02607 D31 3.12660 0.00031 -0.00092 0.08239 0.08141 -3.07518 D32 3.08559 0.00010 -0.00065 0.05398 0.05352 3.13912 D33 -0.00103 -0.00008 -0.00258 0.04142 0.03889 0.03786 Item Value Threshold Converged? Maximum Force 0.006190 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.134851 0.001800 NO RMS Displacement 0.040572 0.001200 NO Predicted change in Energy=-5.938240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436570 -0.033752 -0.259234 2 6 0 0.754827 1.222708 0.259293 3 6 0 -0.719471 1.211327 0.073879 4 6 0 -1.404330 0.061276 -0.042769 5 6 0 -0.714187 -1.210720 0.042737 6 6 0 0.623309 -1.263524 -0.073945 7 1 0 -1.218647 2.189985 0.075326 8 1 0 0.964645 1.332176 1.359766 9 1 0 1.198012 2.117794 -0.249904 10 1 0 1.642804 0.082525 -1.359686 11 1 0 2.428521 -0.150184 0.250030 12 1 0 -2.495760 0.041703 -0.177962 13 1 0 -1.325591 -2.115045 0.177879 14 1 0 1.171645 -2.215510 -0.075333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520636 0.000000 3 C 2.511911 1.485955 0.000000 4 C 2.850719 2.470247 1.343598 0.000000 5 C 2.470262 2.850696 2.422253 1.449684 0.000000 6 C 1.485956 2.511910 2.819538 2.422268 1.343614 7 H 3.479527 2.205463 1.098613 2.140053 3.438072 8 H 2.170169 1.125633 2.122347 3.032216 3.319542 9 H 2.164751 1.121103 2.145520 3.323304 3.849824 10 H 1.125632 2.170164 2.984903 3.319600 3.032273 11 H 1.121103 2.164756 3.434326 3.849830 3.323299 12 H 3.933893 3.486012 2.141646 1.099946 2.188898 13 H 3.486026 3.933874 3.382743 2.188895 1.099946 14 H 2.205464 3.479519 3.916860 3.438090 2.140072 6 7 8 9 10 6 C 0.000000 7 H 3.916862 0.000000 8 H 2.984911 2.674394 0.000000 9 H 3.434320 2.439513 1.806293 0.000000 10 H 2.122345 3.832564 3.068705 2.360461 0.000000 11 H 2.145525 4.336905 2.360474 2.628271 1.806292 12 H 3.382754 2.512029 4.000541 4.237839 4.304167 13 H 2.141661 4.307579 4.304111 4.946564 4.000598 14 H 1.098614 5.014437 3.832549 4.336899 2.674419 11 12 13 14 11 H 0.000000 12 H 4.946568 0.000000 13 H 4.237834 2.479411 0.000000 14 H 2.439502 4.307598 2.512050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189158 0.733705 -0.198667 2 6 0 -1.188896 -0.734099 0.198684 3 6 0 0.112497 -1.409062 -0.043929 4 6 0 1.262801 -0.717277 -0.103012 5 6 0 1.262559 0.717689 0.103035 6 6 0 0.112022 1.409109 0.043873 7 1 0 0.084719 -2.503608 -0.134193 8 1 0 -1.425530 -0.822199 1.295631 9 1 0 -2.005201 -1.265099 -0.356796 10 1 0 -1.425874 0.821717 -1.295602 11 1 0 -2.005616 1.264431 0.356848 12 1 0 2.231544 -1.207363 -0.279739 13 1 0 2.231142 1.208098 0.279749 14 1 0 0.083870 2.503641 0.134195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1476316 5.0653162 2.6912674 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9011418040 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001728 -0.000002 -0.000105 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.282629069806E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967165 -0.000355267 -0.000807474 2 6 -0.000822099 -0.000615162 0.000802682 3 6 0.001142491 -0.000609222 -0.000660766 4 6 -0.001446085 0.001485214 0.005059794 5 6 0.000476461 -0.002026368 -0.005070141 6 6 0.000092844 0.001292670 0.000679875 7 1 -0.000087483 0.000452019 -0.001126964 8 1 0.000101566 0.000381674 0.000073330 9 1 0.000076159 0.000434967 -0.000503868 10 1 0.000375955 -0.000122780 -0.000073883 11 1 0.000405282 -0.000173522 0.000504189 12 1 0.000286513 -0.000144530 0.000243944 13 1 0.000036744 0.000319433 -0.000242404 14 1 0.000328816 -0.000319127 0.001121685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070141 RMS 0.001310222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073031 RMS 0.000527027 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.58D-04 DEPred=-5.94D-04 R= 2.66D-01 Trust test= 2.66D-01 RLast= 4.46D-01 DXMaxT set to 2.29D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00231 0.00232 0.00251 0.00256 Eigenvalues --- 0.01029 0.02495 0.03250 0.03758 0.05355 Eigenvalues --- 0.05748 0.09245 0.09338 0.09388 0.12044 Eigenvalues --- 0.15367 0.15985 0.15996 0.16003 0.20884 Eigenvalues --- 0.21021 0.21999 0.26894 0.27113 0.27845 Eigenvalues --- 0.28279 0.31646 0.33232 0.33564 0.33872 Eigenvalues --- 0.33889 0.33889 0.33889 0.33960 0.35386 Eigenvalues --- 0.75855 RFO step: Lambda=-8.16454873D-04 EMin= 1.97329950D-03 Quartic linear search produced a step of -0.40466. Iteration 1 RMS(Cart)= 0.04243370 RMS(Int)= 0.00119948 Iteration 2 RMS(Cart)= 0.00144364 RMS(Int)= 0.00028569 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00028569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87359 0.00024 0.00129 -0.00848 -0.00738 2.86621 R2 2.80805 -0.00060 0.00509 -0.02394 -0.01887 2.78918 R3 2.12714 0.00013 0.00134 -0.00388 -0.00255 2.12459 R4 2.11858 0.00061 -0.00045 0.00221 0.00176 2.12034 R5 2.80805 -0.00060 0.00509 -0.02394 -0.01886 2.78919 R6 2.12714 0.00013 0.00134 -0.00388 -0.00255 2.12459 R7 2.11858 0.00061 -0.00045 0.00221 0.00177 2.12034 R8 2.53903 0.00003 0.00089 0.00315 0.00410 2.54314 R9 2.07608 0.00044 -0.00028 0.00380 0.00351 2.07959 R10 2.73951 0.00126 0.00349 -0.01447 -0.01089 2.72861 R11 2.07860 -0.00031 -0.00077 0.00380 0.00303 2.08163 R12 2.53906 0.00001 0.00087 0.00317 0.00410 2.54317 R13 2.07860 -0.00031 -0.00077 0.00381 0.00304 2.08163 R14 2.07608 0.00044 -0.00028 0.00380 0.00351 2.07959 A1 1.97788 0.00023 -0.00479 0.01738 0.01205 1.98993 A2 1.90726 0.00026 0.00008 0.00211 0.00223 1.90949 A3 1.90455 -0.00023 0.00094 -0.00394 -0.00271 1.90184 A4 1.88354 -0.00034 -0.00170 -0.00211 -0.00361 1.87993 A5 1.91948 0.00008 0.00569 -0.01395 -0.00815 1.91133 A6 1.86786 -0.00001 -0.00006 -0.00028 -0.00043 1.86742 A7 1.97788 0.00022 -0.00479 0.01738 0.01206 1.98994 A8 1.90727 0.00026 0.00007 0.00213 0.00224 1.90950 A9 1.90455 -0.00022 0.00094 -0.00394 -0.00272 1.90183 A10 1.88354 -0.00034 -0.00170 -0.00210 -0.00361 1.87993 A11 1.91947 0.00008 0.00570 -0.01395 -0.00815 1.91132 A12 1.86786 -0.00001 -0.00006 -0.00029 -0.00043 1.86742 A13 2.12129 0.00011 -0.00300 0.01479 0.01110 2.13239 A14 2.03065 -0.00006 0.00310 -0.01185 -0.00900 2.02165 A15 2.13058 -0.00005 -0.00032 -0.00095 -0.00152 2.12906 A16 2.09816 -0.00008 0.00177 0.00082 0.00173 2.09989 A17 2.13137 0.00021 -0.00095 0.00473 0.00323 2.13460 A18 2.05332 -0.00010 -0.00071 -0.00421 -0.00548 2.04784 A19 2.09816 -0.00008 0.00176 0.00081 0.00172 2.09988 A20 2.05331 -0.00010 -0.00071 -0.00421 -0.00548 2.04784 A21 2.13138 0.00021 -0.00095 0.00474 0.00323 2.13461 A22 2.12129 0.00012 -0.00300 0.01477 0.01109 2.13238 A23 2.03065 -0.00006 0.00309 -0.01185 -0.00899 2.02166 A24 2.13059 -0.00005 -0.00033 -0.00095 -0.00152 2.12907 D1 -0.61126 0.00041 -0.02711 0.10858 0.08143 -0.52983 D2 1.48980 0.00031 -0.03232 0.11884 0.08644 1.57625 D3 -2.75640 0.00032 -0.03182 0.11747 0.08564 -2.67076 D4 1.48979 0.00031 -0.03231 0.11883 0.08644 1.57623 D5 -2.69232 0.00021 -0.03752 0.12909 0.09145 -2.60088 D6 -0.65534 0.00021 -0.03702 0.12771 0.09065 -0.56470 D7 -2.75641 0.00032 -0.03181 0.11745 0.08564 -2.67077 D8 -0.65534 0.00021 -0.03702 0.12771 0.09065 -0.56470 D9 1.38164 0.00022 -0.03652 0.12634 0.08984 1.47148 D10 0.41721 0.00012 0.03266 -0.06654 -0.03403 0.38318 D11 -2.76253 0.00022 0.02697 -0.00940 0.01732 -2.74520 D12 -1.69726 -0.00012 0.03674 -0.07883 -0.04206 -1.73931 D13 1.40619 -0.00001 0.03105 -0.02169 0.00930 1.41549 D14 2.55409 0.00004 0.03469 -0.06975 -0.03517 2.51893 D15 -0.62564 0.00015 0.02899 -0.01260 0.01619 -0.60946 D16 0.41734 0.00011 0.03260 -0.06676 -0.03431 0.38303 D17 -2.76258 0.00022 0.02699 -0.00913 0.01761 -2.74498 D18 -1.69714 -0.00012 0.03668 -0.07906 -0.04234 -1.73949 D19 1.40612 -0.00001 0.03108 -0.02144 0.00957 1.41569 D20 2.55421 0.00004 0.03463 -0.06997 -0.03545 2.51876 D21 -0.62571 0.00015 0.02902 -0.01235 0.01647 -0.60925 D22 0.02594 -0.00140 -0.03880 -0.02333 -0.06240 -0.03645 D23 3.13907 -0.00003 -0.02164 0.03345 0.01171 -3.13240 D24 -3.07512 -0.00152 -0.03297 -0.08405 -0.11735 3.09072 D25 0.03801 -0.00015 -0.01581 -0.02727 -0.04324 -0.00523 D26 -0.27096 0.00207 0.04179 0.07404 0.11541 -0.15555 D27 2.89793 0.00076 0.02533 0.01954 0.04465 2.94257 D28 2.89784 0.00076 0.02538 0.01961 0.04476 2.94261 D29 -0.21645 -0.00056 0.00892 -0.03489 -0.02600 -0.24245 D30 0.02607 -0.00140 -0.03887 -0.02355 -0.06269 -0.03662 D31 -3.07518 -0.00151 -0.03294 -0.08377 -0.11704 3.09096 D32 3.13912 -0.00003 -0.02166 0.03331 0.01155 -3.13252 D33 0.03786 -0.00014 -0.01574 -0.02691 -0.04281 -0.00495 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.135112 0.001800 NO RMS Displacement 0.042252 0.001200 NO Predicted change in Energy=-6.250083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437168 -0.037015 -0.244346 2 6 0 0.752429 1.225001 0.244450 3 6 0 -0.716689 1.204266 0.103869 4 6 0 -1.411224 0.055648 0.006953 5 6 0 -0.722664 -1.213444 -0.007009 6 6 0 0.618922 -1.257343 -0.103756 7 1 0 -1.209057 2.187855 0.069719 8 1 0 0.989773 1.381438 1.332206 9 1 0 1.169756 2.105317 -0.312192 10 1 0 1.697679 0.076688 -1.332107 11 1 0 2.402690 -0.167035 0.312276 12 1 0 -2.506769 0.037951 -0.106541 13 1 0 -1.334750 -2.122241 0.106380 14 1 0 1.175083 -2.206329 -0.069827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516731 0.000000 3 C 2.510206 1.475974 0.000000 4 C 2.860957 2.470867 1.345769 0.000000 5 C 2.470868 2.860969 2.420259 1.443920 0.000000 6 C 1.475972 2.510200 2.808288 2.420267 1.345786 7 H 3.471483 2.192041 1.100472 2.142689 3.436757 8 H 2.167415 1.124286 2.110028 3.046112 3.385166 9 H 2.160023 1.122037 2.131589 3.311261 3.832566 10 H 1.124285 2.167407 3.026984 3.385085 3.046044 11 H 1.122037 2.160029 3.413858 3.832591 3.311307 12 H 3.947056 3.486353 2.146847 1.101551 2.181497 13 H 3.486360 3.947076 3.383439 2.181499 1.101553 14 H 2.192046 3.471517 3.903989 3.436774 2.142711 6 7 8 9 10 6 C 0.000000 7 H 3.903970 0.000000 8 H 3.026992 2.660646 0.000000 9 H 3.413846 2.410688 1.805669 0.000000 10 H 2.110023 3.856326 3.049929 2.331151 0.000000 11 H 2.131592 4.318455 2.331171 2.659637 1.805668 12 H 3.383451 2.517382 4.012575 4.222929 4.379600 13 H 2.146867 4.312084 4.379706 4.931531 4.012500 14 H 1.100473 5.001244 3.856436 4.318455 2.660568 11 12 13 14 11 H 0.000000 12 H 4.931554 0.000000 13 H 4.222995 2.466860 0.000000 14 H 2.410755 4.312097 2.517415 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190420 0.738629 -0.171960 2 6 0 -1.190446 -0.738599 0.171946 3 6 0 0.110735 -1.403692 -0.035614 4 6 0 1.268985 -0.719073 -0.064698 5 6 0 1.269012 0.719039 0.064685 6 6 0 0.110758 1.403690 0.035694 7 1 0 0.074425 -2.494220 -0.178686 8 1 0 -1.473703 -0.870728 1.251912 9 1 0 -1.977066 -1.255255 -0.439007 10 1 0 -1.473586 0.870750 -1.251950 11 1 0 -1.977082 1.255305 0.438922 12 1 0 2.240363 -1.212230 -0.227902 13 1 0 2.240414 1.212166 0.227846 14 1 0 0.074494 2.494250 0.178546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1805217 5.0623587 2.6842864 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9632943528 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002372 0.000004 0.000090 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.283325446096E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004067284 0.002507584 -0.001419607 2 6 0.004318742 0.002044080 0.001429193 3 6 -0.008470083 -0.001432531 -0.004277038 4 6 -0.002514487 0.007032698 -0.004090273 5 6 0.004545591 -0.005944747 0.004099725 6 6 -0.005842917 -0.006323246 0.004246492 7 1 -0.000964246 -0.000594580 0.002199642 8 1 0.000835159 0.000584034 0.001315602 9 1 0.000799573 0.000748565 -0.000224460 10 1 0.000945368 0.000380628 -0.001316668 11 1 0.001063119 0.000262804 0.000224935 12 1 0.001042690 0.000749391 0.001671172 13 1 0.001199032 0.000466883 -0.001671613 14 1 -0.001024824 -0.000481562 -0.002187101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008470083 RMS 0.003118318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007889031 RMS 0.001806027 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.96D-05 DEPred=-6.25D-04 R=-1.11D-01 Trust test=-1.11D-01 RLast= 3.72D-01 DXMaxT set to 1.15D+00 ITU= -1 0 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 -0.52974. Iteration 1 RMS(Cart)= 0.02224571 RMS(Int)= 0.00033938 Iteration 2 RMS(Cart)= 0.00040694 RMS(Int)= 0.00009779 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 0.00378 0.00391 0.00000 0.00395 2.87015 R2 2.78918 0.00789 0.00999 0.00000 0.00999 2.79918 R3 2.12459 0.00153 0.00135 0.00000 0.00135 2.12594 R4 2.12034 0.00100 -0.00093 0.00000 -0.00093 2.11941 R5 2.78919 0.00789 0.00999 0.00000 0.00999 2.79918 R6 2.12459 0.00153 0.00135 0.00000 0.00135 2.12594 R7 2.12034 0.00100 -0.00094 0.00000 -0.00094 2.11941 R8 2.54314 -0.00256 -0.00217 0.00000 -0.00219 2.54095 R9 2.07959 -0.00017 -0.00186 0.00000 -0.00186 2.07773 R10 2.72861 0.00660 0.00577 0.00000 0.00576 2.73437 R11 2.08163 -0.00122 -0.00161 0.00000 -0.00161 2.08002 R12 2.54317 -0.00258 -0.00217 0.00000 -0.00219 2.54098 R13 2.08163 -0.00122 -0.00161 0.00000 -0.00161 2.08002 R14 2.07959 -0.00017 -0.00186 0.00000 -0.00186 2.07773 A1 1.98993 -0.00074 -0.00639 0.00000 -0.00615 1.98378 A2 1.90949 -0.00009 -0.00118 0.00000 -0.00121 1.90828 A3 1.90184 0.00024 0.00144 0.00000 0.00133 1.90317 A4 1.87993 0.00061 0.00191 0.00000 0.00184 1.88177 A5 1.91133 0.00037 0.00432 0.00000 0.00425 1.91558 A6 1.86742 -0.00036 0.00023 0.00000 0.00026 1.86769 A7 1.98994 -0.00075 -0.00639 0.00000 -0.00615 1.98378 A8 1.90950 -0.00009 -0.00118 0.00000 -0.00121 1.90829 A9 1.90183 0.00024 0.00144 0.00000 0.00133 1.90316 A10 1.87993 0.00061 0.00191 0.00000 0.00184 1.88177 A11 1.91132 0.00037 0.00432 0.00000 0.00426 1.91557 A12 1.86742 -0.00036 0.00023 0.00000 0.00026 1.86769 A13 2.13239 -0.00013 -0.00588 0.00000 -0.00560 2.12680 A14 2.02165 0.00102 0.00477 0.00000 0.00478 2.02643 A15 2.12906 -0.00088 0.00081 0.00000 0.00082 2.12987 A16 2.09989 0.00074 -0.00092 0.00000 -0.00056 2.09933 A17 2.13460 -0.00119 -0.00171 0.00000 -0.00161 2.13299 A18 2.04784 0.00050 0.00290 0.00000 0.00300 2.05084 A19 2.09988 0.00074 -0.00091 0.00000 -0.00055 2.09933 A20 2.04784 0.00050 0.00290 0.00000 0.00300 2.05084 A21 2.13461 -0.00119 -0.00171 0.00000 -0.00161 2.13300 A22 2.13238 -0.00012 -0.00587 0.00000 -0.00559 2.12679 A23 2.02166 0.00101 0.00476 0.00000 0.00477 2.02643 A24 2.12907 -0.00088 0.00081 0.00000 0.00081 2.12988 D1 -0.52983 -0.00013 -0.04314 0.00000 -0.04314 -0.57297 D2 1.57625 0.00009 -0.04579 0.00000 -0.04577 1.53048 D3 -2.67076 -0.00027 -0.04537 0.00000 -0.04538 -2.71614 D4 1.57623 0.00009 -0.04579 0.00000 -0.04577 1.53046 D5 -2.60088 0.00030 -0.04844 0.00000 -0.04840 -2.64927 D6 -0.56470 -0.00005 -0.04802 0.00000 -0.04801 -0.61270 D7 -2.67077 -0.00026 -0.04536 0.00000 -0.04538 -2.71615 D8 -0.56470 -0.00005 -0.04802 0.00000 -0.04801 -0.61270 D9 1.47148 -0.00040 -0.04759 0.00000 -0.04761 1.42387 D10 0.38318 0.00017 0.01803 0.00000 0.01807 0.40125 D11 -2.74520 -0.00087 -0.00918 0.00000 -0.00911 -2.75432 D12 -1.73931 0.00033 0.02228 0.00000 0.02227 -1.71705 D13 1.41549 -0.00071 -0.00492 0.00000 -0.00492 1.41057 D14 2.51893 0.00023 0.01863 0.00000 0.01867 2.53760 D15 -0.60946 -0.00081 -0.00857 0.00000 -0.00852 -0.61797 D16 0.38303 0.00017 0.01817 0.00000 0.01822 0.40125 D17 -2.74498 -0.00087 -0.00933 0.00000 -0.00926 -2.75424 D18 -1.73949 0.00034 0.02243 0.00000 0.02242 -1.71707 D19 1.41569 -0.00071 -0.00507 0.00000 -0.00506 1.41063 D20 2.51876 0.00024 0.01878 0.00000 0.01882 2.53758 D21 -0.60925 -0.00081 -0.00872 0.00000 -0.00866 -0.61791 D22 -0.03645 0.00046 0.03305 0.00000 0.03311 -0.00334 D23 -3.13240 -0.00092 -0.00620 0.00000 -0.00620 -3.13860 D24 3.09072 0.00159 0.06216 0.00000 0.06225 -3.13021 D25 -0.00523 0.00020 0.02291 0.00000 0.02294 0.01771 D26 -0.15555 -0.00087 -0.06114 0.00000 -0.06106 -0.21662 D27 2.94257 0.00040 -0.02365 0.00000 -0.02361 2.91896 D28 2.94261 0.00040 -0.02371 0.00000 -0.02368 2.91893 D29 -0.24245 0.00167 0.01377 0.00000 0.01378 -0.22868 D30 -0.03662 0.00047 0.03321 0.00000 0.03327 -0.00335 D31 3.09096 0.00158 0.06200 0.00000 0.06209 -3.13013 D32 -3.13252 -0.00092 -0.00612 0.00000 -0.00611 -3.13863 D33 -0.00495 0.00020 0.02268 0.00000 0.02271 0.01776 Item Value Threshold Converged? Maximum Force 0.007889 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.071508 0.001800 NO RMS Displacement 0.022316 0.001200 NO Predicted change in Energy=-2.617846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436946 -0.035323 -0.252156 2 6 0 0.753721 1.223886 0.252236 3 6 0 -0.718322 1.208034 0.088006 4 6 0 -1.408089 0.058829 -0.019366 5 6 0 -0.718289 -1.212545 0.019323 6 6 0 0.621183 -1.260766 -0.087988 7 1 0 -1.214030 2.189316 0.072795 8 1 0 0.976551 1.355563 1.347057 9 1 0 1.184921 2.112232 -0.279520 10 1 0 1.668842 0.079733 -1.346966 11 1 0 2.416736 -0.158110 0.279625 12 1 0 -2.501515 0.040305 -0.144342 13 1 0 -1.329906 -2.119115 0.144221 14 1 0 1.173599 -2.211282 -0.072849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518820 0.000000 3 C 2.511339 1.481261 0.000000 4 C 2.856095 2.470739 1.344612 0.000000 5 C 2.470747 2.856091 2.421553 1.446967 0.000000 6 C 1.481260 2.511337 2.814289 2.421566 1.344628 7 H 3.475958 2.199158 1.099487 2.141292 3.438208 8 H 2.168873 1.124999 2.116499 3.038937 3.351199 9 H 2.162465 1.121543 2.138921 3.317808 3.842611 10 H 1.124999 2.168866 3.005122 3.351189 3.038935 11 H 1.121542 2.162471 3.425150 3.842622 3.317826 12 H 3.940662 3.486359 2.144144 1.100700 2.185478 13 H 3.486370 3.940663 3.383359 2.185477 1.100702 14 H 2.199160 3.475969 3.911133 3.438223 2.141310 6 7 8 9 10 6 C 0.000000 7 H 3.911128 0.000000 8 H 3.005132 2.667870 0.000000 9 H 3.425142 2.425909 1.806022 0.000000 10 H 2.116496 3.844088 3.060190 2.346204 0.000000 11 H 2.138925 4.328469 2.346220 2.642813 1.806021 12 H 3.383371 2.514561 4.006384 4.230954 4.340477 13 H 2.144162 4.310581 4.340500 4.940467 4.006378 14 H 1.099488 5.008717 3.844131 4.328466 2.667844 11 12 13 14 11 H 0.000000 12 H 4.940476 0.000000 13 H 4.230981 2.473667 0.000000 14 H 2.425932 4.310593 2.514588 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189901 0.736192 -0.186035 2 6 0 -1.189799 -0.736349 0.186038 3 6 0 0.111676 -1.406564 -0.040028 4 6 0 1.265962 -0.718391 -0.085006 5 6 0 1.265870 0.718553 0.085012 6 6 0 0.111481 1.406585 0.040037 7 1 0 0.079488 -2.499542 -0.155073 8 1 0 -1.448475 -0.845323 1.275457 9 1 0 -1.992406 -1.260863 -0.395824 10 1 0 -1.448577 0.845120 -1.275459 11 1 0 -1.992590 1.260599 0.395810 12 1 0 2.235909 -1.210044 -0.255361 13 1 0 2.235760 1.210331 0.255339 14 1 0 0.079153 2.499568 0.155008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1628134 5.0632931 2.6872236 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9259861368 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 0.000002 0.000051 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001248 -0.000002 -0.000040 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280001412679E-01 A.U. after 8 cycles NFock= 7 Conv=0.23D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323379 0.000964834 -0.001160057 2 6 0.001531489 0.000584996 0.001162110 3 6 -0.003345105 -0.001011379 -0.002438282 4 6 -0.001800187 0.003993351 0.000705375 5 6 0.002386989 -0.003689755 -0.000706501 6 6 -0.002693916 -0.002252684 0.002434080 7 1 -0.000498295 -0.000075248 0.000424262 8 1 0.000438183 0.000461281 0.000664373 9 1 0.000417811 0.000578214 -0.000359104 10 1 0.000626165 0.000115428 -0.000665145 11 1 0.000711904 0.000035203 0.000359506 12 1 0.000643205 0.000288461 0.000915103 13 1 0.000594502 0.000382809 -0.000914511 14 1 -0.000336124 -0.000375512 -0.000421208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993351 RMS 0.001467764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717048 RMS 0.000846188 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00230 0.00230 0.00259 0.00416 Eigenvalues --- 0.01668 0.02732 0.03225 0.03715 0.05342 Eigenvalues --- 0.05742 0.09387 0.09395 0.09434 0.12093 Eigenvalues --- 0.15647 0.15998 0.16000 0.16029 0.21005 Eigenvalues --- 0.21021 0.21999 0.26937 0.27167 0.28109 Eigenvalues --- 0.28279 0.33075 0.33438 0.33564 0.33879 Eigenvalues --- 0.33889 0.33889 0.33889 0.33975 0.46816 Eigenvalues --- 0.75307 RFO step: Lambda=-5.90936283D-04 EMin= 1.40393581D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.05476060 RMS(Int)= 0.00180009 Iteration 2 RMS(Cart)= 0.00201590 RMS(Int)= 0.00020981 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00020980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87015 0.00184 0.00000 -0.00052 -0.00058 2.86958 R2 2.79918 0.00330 0.00000 -0.00661 -0.00661 2.79256 R3 2.12594 0.00079 0.00000 -0.00032 -0.00032 2.12562 R4 2.11941 0.00079 0.00000 0.00236 0.00236 2.12177 R5 2.79918 0.00330 0.00000 -0.00662 -0.00662 2.79256 R6 2.12594 0.00079 0.00000 -0.00032 -0.00032 2.12562 R7 2.11941 0.00079 0.00000 0.00237 0.00237 2.12177 R8 2.54095 -0.00126 0.00000 -0.00364 -0.00362 2.53733 R9 2.07773 0.00015 0.00000 0.00120 0.00120 2.07893 R10 2.73437 0.00372 0.00000 0.00251 0.00253 2.73690 R11 2.08002 -0.00075 0.00000 -0.00115 -0.00115 2.07888 R12 2.54098 -0.00129 0.00000 -0.00368 -0.00366 2.53732 R13 2.08002 -0.00075 0.00000 -0.00115 -0.00115 2.07888 R14 2.07773 0.00015 0.00000 0.00120 0.00120 2.07893 A1 1.98378 -0.00025 0.00000 0.00863 0.00814 1.99192 A2 1.90828 0.00010 0.00000 0.00179 0.00186 1.91015 A3 1.90317 0.00000 0.00000 -0.00201 -0.00181 1.90136 A4 1.88177 0.00011 0.00000 -0.00146 -0.00134 1.88043 A5 1.91558 0.00023 0.00000 -0.00582 -0.00567 1.90991 A6 1.86769 -0.00018 0.00000 -0.00165 -0.00172 1.86597 A7 1.98378 -0.00026 0.00000 0.00861 0.00813 1.99191 A8 1.90829 0.00010 0.00000 0.00179 0.00186 1.91016 A9 1.90316 0.00000 0.00000 -0.00200 -0.00180 1.90136 A10 1.88177 0.00011 0.00000 -0.00146 -0.00134 1.88043 A11 1.91557 0.00023 0.00000 -0.00582 -0.00567 1.90990 A12 1.86769 -0.00018 0.00000 -0.00165 -0.00172 1.86597 A13 2.12680 0.00002 0.00000 0.00776 0.00705 2.13385 A14 2.02643 0.00043 0.00000 -0.00601 -0.00610 2.02033 A15 2.12987 -0.00045 0.00000 -0.00231 -0.00239 2.12749 A16 2.09933 0.00027 0.00000 0.00252 0.00176 2.10109 A17 2.13299 -0.00045 0.00000 0.00039 0.00021 2.13320 A18 2.05084 0.00018 0.00000 -0.00264 -0.00282 2.04803 A19 2.09933 0.00027 0.00000 0.00252 0.00176 2.10109 A20 2.05084 0.00018 0.00000 -0.00264 -0.00281 2.04803 A21 2.13300 -0.00045 0.00000 0.00039 0.00021 2.13320 A22 2.12679 0.00002 0.00000 0.00778 0.00707 2.13386 A23 2.02643 0.00043 0.00000 -0.00601 -0.00609 2.02034 A24 2.12988 -0.00046 0.00000 -0.00232 -0.00239 2.12749 D1 -0.57297 0.00016 0.00000 0.06181 0.06185 -0.51112 D2 1.53048 0.00020 0.00000 0.06696 0.06694 1.59741 D3 -2.71614 0.00004 0.00000 0.06486 0.06490 -2.65124 D4 1.53046 0.00020 0.00000 0.06697 0.06694 1.59741 D5 -2.64927 0.00025 0.00000 0.07212 0.07203 -2.57724 D6 -0.61270 0.00009 0.00000 0.07002 0.07000 -0.54270 D7 -2.71615 0.00004 0.00000 0.06486 0.06491 -2.65124 D8 -0.61270 0.00009 0.00000 0.07001 0.06999 -0.54271 D9 1.42387 -0.00007 0.00000 0.06791 0.06796 1.49183 D10 0.40125 0.00015 0.00000 -0.02648 -0.02658 0.37468 D11 -2.75432 -0.00029 0.00000 -0.07039 -0.07046 -2.82478 D12 -1.71705 0.00011 0.00000 -0.03327 -0.03326 -1.75031 D13 1.41057 -0.00034 0.00000 -0.07718 -0.07715 1.33342 D14 2.53760 0.00014 0.00000 -0.02737 -0.02747 2.51013 D15 -0.61797 -0.00031 0.00000 -0.07128 -0.07135 -0.68932 D16 0.40125 0.00015 0.00000 -0.02634 -0.02644 0.37481 D17 -2.75424 -0.00029 0.00000 -0.07066 -0.07073 -2.82497 D18 -1.71707 0.00011 0.00000 -0.03312 -0.03312 -1.75018 D19 1.41063 -0.00034 0.00000 -0.07744 -0.07740 1.33323 D20 2.53758 0.00014 0.00000 -0.02723 -0.02733 2.51025 D21 -0.61791 -0.00031 0.00000 -0.07154 -0.07162 -0.68952 D22 -0.00334 -0.00053 0.00000 -0.04630 -0.04638 -0.04972 D23 -3.13860 -0.00045 0.00000 -0.09851 -0.09863 3.04596 D24 -3.13021 -0.00006 0.00000 0.00067 0.00063 -3.12959 D25 0.01771 0.00001 0.00000 -0.05155 -0.05162 -0.03390 D26 -0.21662 0.00065 0.00000 0.08553 0.08551 -0.13111 D27 2.91896 0.00057 0.00000 0.13518 0.13510 3.05406 D28 2.91893 0.00057 0.00000 0.13535 0.13528 3.05421 D29 -0.22868 0.00050 0.00000 0.18500 0.18487 -0.04381 D30 -0.00335 -0.00053 0.00000 -0.04615 -0.04623 -0.04958 D31 -3.13013 -0.00006 0.00000 0.00038 0.00034 -3.12979 D32 -3.13863 -0.00045 0.00000 -0.09818 -0.09830 3.04625 D33 0.01776 0.00001 0.00000 -0.05165 -0.05172 -0.03396 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.238948 0.001800 NO RMS Displacement 0.054667 0.001200 NO Predicted change in Energy=-3.522952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442756 -0.041962 -0.225735 2 6 0 0.751320 1.232376 0.225781 3 6 0 -0.718979 1.206162 0.079807 4 6 0 -1.411116 0.058239 0.001996 5 6 0 -0.720428 -1.214760 -0.002129 6 6 0 0.619235 -1.260294 -0.079938 7 1 0 -1.218544 2.186182 0.096033 8 1 0 0.984818 1.421172 1.309789 9 1 0 1.168820 2.098567 -0.353937 10 1 0 1.728442 0.050940 -1.309705 11 1 0 2.396453 -0.164195 0.354080 12 1 0 -2.510815 0.036525 -0.017896 13 1 0 -1.338120 -2.124849 0.017904 14 1 0 1.168505 -2.213347 -0.095974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518515 0.000000 3 C 2.514809 1.477759 0.000000 4 C 2.864696 2.470790 1.342697 0.000000 5 C 2.470794 2.864693 2.422309 1.448307 0.000000 6 C 1.477760 2.514819 2.810647 2.422305 1.342693 7 H 3.485782 2.192474 1.100122 2.138707 3.438629 8 H 2.169862 1.124828 2.112346 3.050968 3.402518 9 H 2.161791 1.122794 2.132676 3.308428 3.830296 10 H 1.124829 2.169856 3.042228 3.402563 3.051019 11 H 1.122793 2.161790 3.414531 3.830277 3.308402 12 H 3.959808 3.482953 2.142026 1.100094 2.184364 13 H 3.482965 3.959790 3.388629 2.184366 1.100094 14 H 2.192479 3.485768 3.909800 3.438626 2.138704 6 7 8 9 10 6 C 0.000000 7 H 3.909807 0.000000 8 H 3.042244 2.629305 0.000000 9 H 3.414538 2.430978 1.805743 0.000000 10 H 2.112345 3.901293 3.048321 2.327970 0.000000 11 H 2.132677 4.319614 2.327979 2.669919 1.805741 12 H 3.388628 2.510771 3.987410 4.231389 4.431735 13 H 2.142024 4.313397 4.431622 4.925471 3.987532 14 H 1.100121 5.009065 3.901236 4.319624 2.629386 11 12 13 14 11 H 0.000000 12 H 4.925438 0.000000 13 H 4.231337 2.459275 0.000000 14 H 2.430932 4.313400 2.510771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192361 0.742770 -0.157320 2 6 0 -1.192345 -0.742785 0.157344 3 6 0 0.112499 -1.404394 -0.051054 4 6 0 1.268296 -0.721193 -0.065329 5 6 0 1.268288 0.721210 0.065315 6 6 0 0.112489 1.404400 0.050975 7 1 0 0.084237 -2.500773 -0.137209 8 1 0 -1.487646 -0.897996 1.231562 9 1 0 -1.972373 -1.248656 -0.472193 10 1 0 -1.487742 0.897970 -1.231518 11 1 0 -1.972351 1.248634 0.472269 12 1 0 2.245247 -1.222502 -0.132125 13 1 0 2.245227 1.222516 0.132308 14 1 0 0.084202 2.500763 0.137319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1682605 5.0647365 2.6754995 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9112261863 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002468 -0.000002 0.000030 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280792623051E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003497565 0.002533072 0.001835212 2 6 0.004031078 0.001550630 -0.001846658 3 6 -0.004957924 0.001010952 0.001408110 4 6 -0.001931776 0.000240573 0.003469555 5 6 -0.000855040 -0.001749902 -0.003466962 6 6 -0.001848650 -0.004705351 -0.001382482 7 1 -0.000618870 -0.000039014 -0.000287152 8 1 0.000297950 0.000311766 0.000833672 9 1 0.000756975 0.000371625 0.000001265 10 1 0.000424607 0.000080596 -0.000833743 11 1 0.000724148 0.000431003 -0.000000634 12 1 0.000272912 0.000511488 -0.002231819 13 1 0.000577214 -0.000049528 0.002224273 14 1 -0.000370190 -0.000497910 0.000277364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957924 RMS 0.001861196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005963283 RMS 0.001199678 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 7.91D-05 DEPred=-3.52D-04 R=-2.25D-01 Trust test=-2.25D-01 RLast= 4.31D-01 DXMaxT set to 5.73D-01 ITU= -1 0 -1 0 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 -0.55921. Iteration 1 RMS(Cart)= 0.03052267 RMS(Int)= 0.00056128 Iteration 2 RMS(Cart)= 0.00062983 RMS(Int)= 0.00005154 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86958 0.00198 0.00032 0.00000 0.00034 2.86991 R2 2.79256 0.00596 0.00370 0.00000 0.00370 2.79626 R3 2.12562 0.00092 0.00018 0.00000 0.00018 2.12580 R4 2.12177 0.00057 -0.00132 0.00000 -0.00132 2.12045 R5 2.79256 0.00596 0.00370 0.00000 0.00370 2.79626 R6 2.12562 0.00092 0.00018 0.00000 0.00018 2.12580 R7 2.12177 0.00057 -0.00132 0.00000 -0.00132 2.12045 R8 2.53733 0.00144 0.00202 0.00000 0.00202 2.53935 R9 2.07893 0.00024 -0.00067 0.00000 -0.00067 2.07826 R10 2.73690 0.00242 -0.00142 0.00000 -0.00142 2.73548 R11 2.07888 -0.00024 0.00064 0.00000 0.00064 2.07952 R12 2.53732 0.00145 0.00205 0.00000 0.00204 2.53936 R13 2.07888 -0.00024 0.00064 0.00000 0.00064 2.07952 R14 2.07893 0.00024 -0.00067 0.00000 -0.00067 2.07826 A1 1.99192 -0.00021 -0.00455 0.00000 -0.00443 1.98749 A2 1.91015 0.00004 -0.00104 0.00000 -0.00106 1.90909 A3 1.90136 -0.00016 0.00101 0.00000 0.00096 1.90232 A4 1.88043 -0.00022 0.00075 0.00000 0.00072 1.88115 A5 1.90991 0.00074 0.00317 0.00000 0.00314 1.91304 A6 1.86597 -0.00019 0.00096 0.00000 0.00098 1.86695 A7 1.99191 -0.00021 -0.00455 0.00000 -0.00443 1.98749 A8 1.91016 0.00004 -0.00104 0.00000 -0.00106 1.90910 A9 1.90136 -0.00016 0.00101 0.00000 0.00096 1.90232 A10 1.88043 -0.00022 0.00075 0.00000 0.00072 1.88115 A11 1.90990 0.00074 0.00317 0.00000 0.00313 1.91304 A12 1.86597 -0.00019 0.00096 0.00000 0.00098 1.86695 A13 2.13385 -0.00006 -0.00394 0.00000 -0.00377 2.13008 A14 2.02033 0.00067 0.00341 0.00000 0.00343 2.02376 A15 2.12749 -0.00058 0.00133 0.00000 0.00136 2.12884 A16 2.10109 0.00044 -0.00098 0.00000 -0.00080 2.10030 A17 2.13320 -0.00065 -0.00012 0.00000 -0.00007 2.13313 A18 2.04803 0.00025 0.00157 0.00000 0.00162 2.04965 A19 2.10109 0.00044 -0.00098 0.00000 -0.00080 2.10030 A20 2.04803 0.00025 0.00157 0.00000 0.00161 2.04964 A21 2.13320 -0.00065 -0.00011 0.00000 -0.00007 2.13313 A22 2.13386 -0.00006 -0.00395 0.00000 -0.00378 2.13008 A23 2.02034 0.00067 0.00341 0.00000 0.00343 2.02377 A24 2.12749 -0.00058 0.00134 0.00000 0.00136 2.12884 D1 -0.51112 0.00091 -0.03459 0.00000 -0.03460 -0.54572 D2 1.59741 0.00051 -0.03743 0.00000 -0.03743 1.55999 D3 -2.65124 0.00022 -0.03629 0.00000 -0.03631 -2.68754 D4 1.59741 0.00051 -0.03744 0.00000 -0.03743 1.55998 D5 -2.57724 0.00012 -0.04028 0.00000 -0.04026 -2.61750 D6 -0.54270 -0.00018 -0.03914 0.00000 -0.03914 -0.58184 D7 -2.65124 0.00022 -0.03630 0.00000 -0.03631 -2.68755 D8 -0.54271 -0.00018 -0.03914 0.00000 -0.03914 -0.58185 D9 1.49183 -0.00047 -0.03800 0.00000 -0.03801 1.45381 D10 0.37468 -0.00039 0.01486 0.00000 0.01489 0.38956 D11 -2.82478 0.00002 0.03940 0.00000 0.03942 -2.78536 D12 -1.75031 -0.00014 0.01860 0.00000 0.01860 -1.73171 D13 1.33342 0.00026 0.04314 0.00000 0.04313 1.37656 D14 2.51013 -0.00019 0.01536 0.00000 0.01538 2.52551 D15 -0.68932 0.00021 0.03990 0.00000 0.03992 -0.64941 D16 0.37481 -0.00039 0.01478 0.00000 0.01481 0.38962 D17 -2.82497 0.00002 0.03955 0.00000 0.03957 -2.78540 D18 -1.75018 -0.00015 0.01852 0.00000 0.01852 -1.73167 D19 1.33323 0.00027 0.04329 0.00000 0.04328 1.37650 D20 2.51025 -0.00020 0.01528 0.00000 0.01530 2.52556 D21 -0.68952 0.00022 0.04005 0.00000 0.04007 -0.64946 D22 -0.04972 -0.00008 0.02594 0.00000 0.02596 -0.02376 D23 3.04596 0.00110 0.05515 0.00000 0.05518 3.10114 D24 -3.12959 -0.00056 -0.00035 0.00000 -0.00034 -3.12993 D25 -0.03390 0.00062 0.02887 0.00000 0.02888 -0.00502 D26 -0.13111 0.00048 -0.04782 0.00000 -0.04781 -0.17892 D27 3.05406 -0.00062 -0.07555 0.00000 -0.07553 2.97853 D28 3.05421 -0.00063 -0.07565 0.00000 -0.07563 2.97858 D29 -0.04381 -0.00173 -0.10338 0.00000 -0.10335 -0.14716 D30 -0.04958 -0.00009 0.02585 0.00000 0.02588 -0.02370 D31 -3.12979 -0.00056 -0.00019 0.00000 -0.00018 -3.12997 D32 3.04625 0.00109 0.05497 0.00000 0.05500 3.10125 D33 -0.03396 0.00062 0.02892 0.00000 0.02894 -0.00502 Item Value Threshold Converged? Maximum Force 0.005963 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.133713 0.001800 NO RMS Displacement 0.030550 0.001200 NO Predicted change in Energy=-1.299726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439780 -0.038250 -0.240526 2 6 0 0.752811 1.227857 0.240591 3 6 0 -0.718496 1.207274 0.084402 4 6 0 -1.409461 0.058635 -0.009939 5 6 0 -0.719197 -1.213590 0.009857 6 6 0 0.620441 -1.260498 -0.084450 7 1 0 -1.216117 2.188018 0.083015 8 1 0 0.980371 1.384793 1.331023 9 1 0 1.177951 2.106771 -0.312456 10 1 0 1.695471 0.067020 -1.330936 11 1 0 2.408338 -0.160993 0.312578 12 1 0 -2.506898 0.038889 -0.088654 13 1 0 -1.334014 -2.122851 0.088590 14 1 0 1.171370 -2.212319 -0.083019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518693 0.000000 3 C 2.512979 1.479717 0.000000 4 C 2.860198 2.470884 1.343765 0.000000 5 C 2.470890 2.860194 2.422012 1.447554 0.000000 6 C 1.479718 2.512983 2.812679 2.422017 1.343773 7 H 3.480624 2.196228 1.099767 2.140162 3.438491 8 H 2.169303 1.124924 2.114646 3.044368 3.374257 9 H 2.162139 1.122094 2.136142 3.313771 3.837689 10 H 1.124924 2.169297 3.021688 3.374271 3.044390 11 H 1.122094 2.162142 3.420718 3.837687 3.313770 12 H 3.950352 3.485362 2.143234 1.100433 2.185013 13 H 3.485371 3.950340 3.386534 2.185013 1.100434 14 H 2.196230 3.480622 3.910657 3.438497 2.140170 6 7 8 9 10 6 C 0.000000 7 H 3.910659 0.000000 8 H 3.021701 2.650898 0.000000 9 H 3.420717 2.427872 1.805910 0.000000 10 H 2.114644 3.869785 3.055146 2.337886 0.000000 11 H 2.136145 4.325185 2.337899 2.654670 1.805909 12 H 3.386543 2.512835 3.998498 4.231351 4.382232 13 H 2.143243 4.312485 4.382190 4.935637 3.998545 14 H 1.099767 5.009055 3.869782 4.325185 2.650918 11 12 13 14 11 H 0.000000 12 H 4.935634 0.000000 13 H 4.231342 2.465804 0.000000 14 H 2.427864 4.312496 2.512847 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191146 0.739232 -0.173379 2 6 0 -1.191072 -0.739342 0.173391 3 6 0 0.112000 -1.405615 -0.044891 4 6 0 1.267082 -0.719683 -0.076333 5 6 0 1.267017 0.719798 0.076331 6 6 0 0.111869 1.405631 0.044861 7 1 0 0.081728 -2.500190 -0.147253 8 1 0 -1.465954 -0.868808 1.256503 9 1 0 -1.983864 -1.255951 -0.429676 10 1 0 -1.466067 0.868663 -1.256486 11 1 0 -1.983973 1.255769 0.429703 12 1 0 2.241127 -1.216277 -0.201167 13 1 0 2.241013 1.216471 0.201235 14 1 0 0.081492 2.500199 0.147264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1653576 5.0634402 2.6814678 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9165452725 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001092 -0.000001 0.000010 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001375 0.000001 -0.000020 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278699428115E-01 A.U. after 8 cycles NFock= 7 Conv=0.31D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260973 0.001654218 0.000135478 2 6 0.002620394 0.000994196 -0.000139421 3 6 -0.004054414 -0.000138769 -0.000757865 4 6 -0.001890218 0.002316445 0.001919925 5 6 0.000921912 -0.002848707 -0.001919316 6 6 -0.002336344 -0.003321916 0.000766732 7 1 -0.000543730 -0.000064220 0.000114340 8 1 0.000373504 0.000395794 0.000738810 9 1 0.000566370 0.000482243 -0.000199485 10 1 0.000536107 0.000097446 -0.000739260 11 1 0.000712680 0.000211538 0.000199959 12 1 0.000555217 0.000387835 -0.000476923 13 1 0.000628579 0.000254424 0.000473941 14 1 -0.000351029 -0.000420526 -0.000116916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054414 RMS 0.001380102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004441037 RMS 0.000919291 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00230 0.00231 0.00259 0.01130 Eigenvalues --- 0.01661 0.02614 0.03208 0.03887 0.05333 Eigenvalues --- 0.05716 0.09426 0.09432 0.09482 0.12124 Eigenvalues --- 0.15589 0.15989 0.15999 0.16007 0.21046 Eigenvalues --- 0.21077 0.22000 0.26969 0.27385 0.28279 Eigenvalues --- 0.28634 0.33044 0.33372 0.33564 0.33653 Eigenvalues --- 0.33887 0.33889 0.33889 0.33889 0.38690 Eigenvalues --- 0.76652 RFO step: Lambda=-3.15733940D-04 EMin= 1.65354963D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.02592254 RMS(Int)= 0.00031597 Iteration 2 RMS(Cart)= 0.00038146 RMS(Int)= 0.00010689 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86991 0.00187 0.00000 0.00516 0.00509 2.87501 R2 2.79626 0.00444 0.00000 0.01118 0.01117 2.80743 R3 2.12580 0.00085 0.00000 0.00252 0.00252 2.12832 R4 2.12045 0.00069 0.00000 0.00275 0.00275 2.12320 R5 2.79626 0.00444 0.00000 0.01119 0.01117 2.80743 R6 2.12580 0.00085 0.00000 0.00252 0.00252 2.12832 R7 2.12045 0.00069 0.00000 0.00275 0.00275 2.12320 R8 2.53935 -0.00009 0.00000 -0.00217 -0.00215 2.53720 R9 2.07826 0.00019 0.00000 0.00085 0.00085 2.07911 R10 2.73548 0.00309 0.00000 0.00802 0.00807 2.74355 R11 2.07952 -0.00053 0.00000 -0.00243 -0.00243 2.07709 R12 2.53936 -0.00010 0.00000 -0.00223 -0.00221 2.53716 R13 2.07952 -0.00053 0.00000 -0.00244 -0.00244 2.07708 R14 2.07826 0.00019 0.00000 0.00085 0.00085 2.07911 A1 1.98749 -0.00023 0.00000 0.00642 0.00605 1.99354 A2 1.90909 0.00008 0.00000 -0.00065 -0.00058 1.90851 A3 1.90232 -0.00008 0.00000 -0.00169 -0.00156 1.90076 A4 1.88115 -0.00004 0.00000 -0.00341 -0.00328 1.87787 A5 1.91304 0.00045 0.00000 0.00234 0.00243 1.91547 A6 1.86695 -0.00018 0.00000 -0.00363 -0.00368 1.86326 A7 1.98749 -0.00023 0.00000 0.00643 0.00605 1.99353 A8 1.90910 0.00008 0.00000 -0.00066 -0.00059 1.90850 A9 1.90232 -0.00008 0.00000 -0.00168 -0.00156 1.90076 A10 1.88115 -0.00004 0.00000 -0.00342 -0.00329 1.87787 A11 1.91304 0.00045 0.00000 0.00234 0.00244 1.91547 A12 1.86695 -0.00018 0.00000 -0.00363 -0.00368 1.86326 A13 2.13008 -0.00003 0.00000 0.00441 0.00415 2.13423 A14 2.02376 0.00053 0.00000 0.00098 0.00110 2.02486 A15 2.12884 -0.00050 0.00000 -0.00562 -0.00550 2.12334 A16 2.10030 0.00035 0.00000 0.00308 0.00279 2.10309 A17 2.13313 -0.00055 0.00000 -0.00319 -0.00318 2.12994 A18 2.04965 0.00020 0.00000 0.00047 0.00047 2.05012 A19 2.10030 0.00035 0.00000 0.00307 0.00279 2.10308 A20 2.04964 0.00020 0.00000 0.00047 0.00048 2.05012 A21 2.13313 -0.00055 0.00000 -0.00319 -0.00319 2.12994 A22 2.13008 -0.00002 0.00000 0.00440 0.00414 2.13422 A23 2.02377 0.00053 0.00000 0.00098 0.00109 2.02486 A24 2.12884 -0.00051 0.00000 -0.00563 -0.00551 2.12333 D1 -0.54572 0.00048 0.00000 0.05354 0.05354 -0.49218 D2 1.55999 0.00034 0.00000 0.05299 0.05295 1.61294 D3 -2.68754 0.00012 0.00000 0.04731 0.04733 -2.64021 D4 1.55998 0.00034 0.00000 0.05301 0.05297 1.61295 D5 -2.61750 0.00019 0.00000 0.05246 0.05238 -2.56512 D6 -0.58184 -0.00003 0.00000 0.04678 0.04676 -0.53508 D7 -2.68755 0.00012 0.00000 0.04733 0.04735 -2.64020 D8 -0.58185 -0.00003 0.00000 0.04678 0.04676 -0.53508 D9 1.45381 -0.00025 0.00000 0.04110 0.04114 1.49495 D10 0.38956 -0.00008 0.00000 -0.02970 -0.02977 0.35979 D11 -2.78536 -0.00015 0.00000 -0.03793 -0.03800 -2.82336 D12 -1.73171 0.00000 0.00000 -0.03059 -0.03059 -1.76230 D13 1.37656 -0.00007 0.00000 -0.03883 -0.03882 1.33773 D14 2.52551 0.00000 0.00000 -0.02563 -0.02569 2.49982 D15 -0.64941 -0.00008 0.00000 -0.03387 -0.03392 -0.68333 D16 0.38962 -0.00008 0.00000 -0.03000 -0.03007 0.35955 D17 -2.78540 -0.00015 0.00000 -0.03765 -0.03772 -2.82312 D18 -1.73167 0.00000 0.00000 -0.03088 -0.03087 -1.76254 D19 1.37650 -0.00007 0.00000 -0.03853 -0.03852 1.33798 D20 2.52556 0.00000 0.00000 -0.02591 -0.02597 2.49958 D21 -0.64946 -0.00007 0.00000 -0.03357 -0.03362 -0.68308 D22 -0.02376 -0.00033 0.00000 -0.01928 -0.01929 -0.04305 D23 3.10114 0.00023 0.00000 0.00707 0.00706 3.10819 D24 -3.12993 -0.00027 0.00000 -0.01131 -0.01135 -3.14128 D25 -0.00502 0.00028 0.00000 0.01505 0.01499 0.00997 D26 -0.17892 0.00057 0.00000 0.04643 0.04646 -0.13246 D27 2.97853 0.00005 0.00000 0.02195 0.02193 3.00046 D28 2.97858 0.00004 0.00000 0.02134 0.02133 2.99990 D29 -0.14716 -0.00048 0.00000 -0.00314 -0.00320 -0.15036 D30 -0.02370 -0.00033 0.00000 -0.01959 -0.01960 -0.04330 D31 -3.12997 -0.00027 0.00000 -0.01100 -0.01105 -3.14102 D32 3.10125 0.00023 0.00000 0.00613 0.00611 3.10736 D33 -0.00502 0.00028 0.00000 0.01472 0.01467 0.00965 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.080476 0.001800 NO RMS Displacement 0.025876 0.001200 NO Predicted change in Energy=-1.661669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447012 -0.041119 -0.226378 2 6 0 0.754377 1.235519 0.226471 3 6 0 -0.724952 1.206644 0.092876 4 6 0 -1.415046 0.058041 0.008418 5 6 0 -0.722718 -1.217966 -0.008276 6 6 0 0.616390 -1.265564 -0.092609 7 1 0 -1.229967 2.184003 0.107292 8 1 0 0.994671 1.426184 1.310151 9 1 0 1.171239 2.101794 -0.355042 10 1 0 1.737730 0.056326 -1.310098 11 1 0 2.400561 -0.163845 0.355037 12 1 0 -2.511962 0.040512 -0.059322 13 1 0 -1.335419 -2.128030 0.058822 14 1 0 1.160433 -2.221742 -0.107266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521388 0.000000 3 C 2.525126 1.485630 0.000000 4 C 2.873384 2.477983 1.342629 0.000000 5 C 2.477956 2.873414 2.426720 1.451823 0.000000 6 C 1.485628 2.525127 2.818761 2.426698 1.342605 7 H 3.496959 2.202600 1.100218 2.136293 3.441519 8 H 2.172214 1.126258 2.118268 3.061545 3.417485 9 H 2.164413 1.123549 2.144170 3.316308 3.837725 10 H 1.126259 2.172215 3.058818 3.417379 3.061432 11 H 1.123549 2.164410 3.422835 3.837738 3.316329 12 H 3.963338 3.489798 2.139260 1.099146 2.188097 13 H 3.489765 3.963435 3.390262 2.188100 1.099145 14 H 2.202597 3.496987 3.917724 3.441494 2.136264 6 7 8 9 10 6 C 0.000000 7 H 3.917717 0.000000 8 H 3.058813 2.640109 0.000000 9 H 3.422839 2.446692 1.805684 0.000000 10 H 2.118272 3.917043 3.048663 2.327441 0.000000 11 H 2.144164 4.330647 2.327436 2.673680 1.805684 12 H 3.390211 2.503163 4.011486 4.231111 4.429963 13 H 2.139238 4.313594 4.430302 4.934169 4.011184 14 H 1.100216 5.017035 3.917130 4.330644 2.640014 11 12 13 14 11 H 0.000000 12 H 4.934201 0.000000 13 H 4.231230 2.469977 0.000000 14 H 2.446749 4.313535 2.503127 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197265 0.745139 -0.154889 2 6 0 -1.197768 -0.744389 0.154829 3 6 0 0.116065 -1.408732 -0.044136 4 6 0 1.270612 -0.723641 -0.062123 5 6 0 1.271064 0.722850 0.062186 6 6 0 0.116959 1.408641 0.044288 7 1 0 0.093507 -2.504829 -0.136559 8 1 0 -1.499970 -0.902231 1.228243 9 1 0 -1.977447 -1.247657 -0.478563 10 1 0 -1.499201 0.903176 -1.228351 11 1 0 -1.976718 1.248904 0.478384 12 1 0 2.242960 -1.222685 -0.178814 13 1 0 2.243766 1.221345 0.178265 14 1 0 0.095111 2.504771 0.136470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437657 5.0370255 2.6606621 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7319270978 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001547 0.000006 0.000181 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277544448145E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953029 -0.000407576 0.000386991 2 6 -0.000866743 -0.000579797 -0.000364185 3 6 0.001530259 0.000233199 0.000531544 4 6 0.001142001 -0.001638609 -0.001143964 5 6 -0.000786325 0.001853867 0.001120326 6 6 0.001058108 0.001152379 -0.000569235 7 1 0.000288350 -0.000036050 0.000092885 8 1 0.000020057 0.000034626 -0.000202441 9 1 -0.000458596 -0.000403516 0.000092224 10 1 0.000038036 -0.000004714 0.000203172 11 1 -0.000586390 -0.000162485 -0.000092397 12 1 -0.000324917 -0.000064367 0.000100471 13 1 -0.000231450 -0.000237264 -0.000073841 14 1 0.000130641 0.000260306 -0.000081551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853867 RMS 0.000686051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800189 RMS 0.000421678 Search for a local minimum. Step number 12 out of a maximum of 81 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 8 7 10 9 11 12 DE= -1.15D-04 DEPred=-1.66D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 9.6436D-01 6.0168D-01 Trust test= 6.95D-01 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00230 0.00232 0.00256 0.01142 Eigenvalues --- 0.01684 0.02936 0.03170 0.03901 0.05324 Eigenvalues --- 0.05693 0.09486 0.09491 0.09653 0.12178 Eigenvalues --- 0.15657 0.15984 0.16000 0.16054 0.21113 Eigenvalues --- 0.21213 0.22000 0.27021 0.27433 0.28279 Eigenvalues --- 0.28603 0.33095 0.33347 0.33564 0.33877 Eigenvalues --- 0.33889 0.33889 0.33889 0.34026 0.48853 Eigenvalues --- 0.77471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.04648291D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79770 0.20230 Iteration 1 RMS(Cart)= 0.01306963 RMS(Int)= 0.00009660 Iteration 2 RMS(Cart)= 0.00011118 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87501 -0.00104 -0.00103 -0.00071 -0.00175 2.87326 R2 2.80743 -0.00179 -0.00226 -0.00133 -0.00360 2.80383 R3 2.12832 -0.00019 -0.00051 0.00016 -0.00035 2.12797 R4 2.12320 -0.00053 -0.00056 0.00005 -0.00050 2.12270 R5 2.80743 -0.00179 -0.00226 -0.00135 -0.00362 2.80381 R6 2.12832 -0.00018 -0.00051 0.00016 -0.00035 2.12797 R7 2.12320 -0.00053 -0.00056 0.00005 -0.00050 2.12270 R8 2.53720 0.00016 0.00043 -0.00002 0.00042 2.53762 R9 2.07911 -0.00016 -0.00017 0.00019 0.00001 2.07912 R10 2.74355 -0.00180 -0.00163 -0.00215 -0.00377 2.73978 R11 2.07709 0.00032 0.00049 0.00028 0.00077 2.07786 R12 2.53716 0.00019 0.00045 0.00008 0.00053 2.53769 R13 2.07708 0.00032 0.00049 0.00029 0.00078 2.07786 R14 2.07911 -0.00016 -0.00017 0.00019 0.00002 2.07913 A1 1.99354 0.00010 -0.00122 0.00454 0.00330 1.99684 A2 1.90851 -0.00002 0.00012 0.00035 0.00047 1.90897 A3 1.90076 0.00007 0.00032 -0.00122 -0.00089 1.89987 A4 1.87787 0.00002 0.00066 0.00050 0.00116 1.87903 A5 1.91547 -0.00022 -0.00049 -0.00346 -0.00394 1.91153 A6 1.86326 0.00005 0.00074 -0.00103 -0.00029 1.86297 A7 1.99353 0.00010 -0.00122 0.00451 0.00327 1.99681 A8 1.90850 -0.00003 0.00012 0.00034 0.00046 1.90897 A9 1.90076 0.00007 0.00031 -0.00120 -0.00088 1.89988 A10 1.87787 0.00002 0.00066 0.00053 0.00119 1.87906 A11 1.91547 -0.00023 -0.00049 -0.00347 -0.00395 1.91152 A12 1.86326 0.00005 0.00075 -0.00103 -0.00028 1.86298 A13 2.13423 -0.00001 -0.00084 0.00291 0.00208 2.13630 A14 2.02486 -0.00025 -0.00022 -0.00213 -0.00235 2.02251 A15 2.12334 0.00026 0.00111 -0.00079 0.00032 2.12367 A16 2.10309 -0.00011 -0.00056 0.00037 -0.00016 2.10292 A17 2.12994 0.00011 0.00064 -0.00050 0.00014 2.13008 A18 2.05012 0.00000 -0.00010 0.00017 0.00007 2.05018 A19 2.10308 -0.00011 -0.00056 0.00039 -0.00014 2.10295 A20 2.05012 0.00000 -0.00010 0.00013 0.00004 2.05016 A21 2.12994 0.00012 0.00064 -0.00053 0.00012 2.13006 A22 2.13422 -0.00001 -0.00084 0.00300 0.00216 2.13638 A23 2.02486 -0.00025 -0.00022 -0.00210 -0.00233 2.02253 A24 2.12333 0.00026 0.00111 -0.00075 0.00036 2.12369 D1 -0.49218 -0.00012 -0.01083 0.03657 0.02575 -0.46644 D2 1.61294 -0.00004 -0.01071 0.04055 0.02984 1.64278 D3 -2.64021 0.00005 -0.00957 0.03884 0.02927 -2.61095 D4 1.61295 -0.00004 -0.01072 0.04054 0.02982 1.64277 D5 -2.56512 0.00004 -0.01060 0.04451 0.03392 -2.53120 D6 -0.53508 0.00013 -0.00946 0.04280 0.03334 -0.50174 D7 -2.64020 0.00005 -0.00958 0.03881 0.02924 -2.61097 D8 -0.53508 0.00013 -0.00946 0.04279 0.03333 -0.50175 D9 1.49495 0.00021 -0.00832 0.04107 0.03276 1.52771 D10 0.35979 -0.00004 0.00602 -0.02836 -0.02233 0.33746 D11 -2.82336 0.00002 0.00769 -0.02438 -0.01668 -2.84004 D12 -1.76230 -0.00010 0.00619 -0.03212 -0.02592 -1.78823 D13 1.33773 -0.00003 0.00785 -0.02813 -0.02027 1.31746 D14 2.49982 -0.00005 0.00520 -0.02935 -0.02415 2.47567 D15 -0.68333 0.00002 0.00686 -0.02537 -0.01850 -0.70183 D16 0.35955 -0.00004 0.00608 -0.02653 -0.02043 0.33911 D17 -2.82312 0.00001 0.00763 -0.02679 -0.01914 -2.84226 D18 -1.76254 -0.00009 0.00625 -0.03027 -0.02403 -1.78657 D19 1.33798 -0.00004 0.00779 -0.03053 -0.02274 1.31524 D20 2.49958 -0.00004 0.00525 -0.02752 -0.02227 2.47731 D21 -0.68308 0.00001 0.00680 -0.02779 -0.02098 -0.70406 D22 -0.04305 0.00024 0.00390 0.00479 0.00869 -0.03436 D23 3.10819 -0.00004 -0.00143 0.00033 -0.00109 3.10711 D24 -3.14128 0.00020 0.00230 0.00509 0.00739 -3.13389 D25 0.00997 -0.00008 -0.00303 0.00063 -0.00239 0.00758 D26 -0.13246 -0.00034 -0.00940 0.00644 -0.00296 -0.13543 D27 3.00046 -0.00009 -0.00444 0.00533 0.00090 3.00136 D28 2.99990 -0.00007 -0.00431 0.01069 0.00638 3.00629 D29 -0.15036 0.00017 0.00065 0.00958 0.01025 -0.14011 D30 -0.04330 0.00024 0.00397 0.00670 0.01067 -0.03264 D31 -3.14102 0.00019 0.00223 0.00251 0.00475 -3.13627 D32 3.10736 -0.00002 -0.00124 0.00785 0.00662 3.11399 D33 0.00965 -0.00007 -0.00297 0.00367 0.00071 0.01036 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.044985 0.001800 NO RMS Displacement 0.013069 0.001200 NO Predicted change in Energy=-2.952240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447525 -0.042503 -0.220320 2 6 0 0.753320 1.236508 0.220152 3 6 0 -0.725018 1.205081 0.097940 4 6 0 -1.415489 0.056728 0.009698 5 6 0 -0.724167 -1.217485 -0.011658 6 6 0 0.614974 -1.264730 -0.100064 7 1 0 -1.229857 2.182328 0.122880 8 1 0 1.002657 1.444631 1.298371 9 1 0 1.161233 2.095417 -0.377882 10 1 0 1.759335 0.053778 -1.298069 11 1 0 2.389170 -0.169285 0.378842 12 1 0 -2.513354 0.039111 -0.048650 13 1 0 -1.337137 -2.128138 0.051624 14 1 0 1.159155 -2.220684 -0.122787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520462 0.000000 3 C 2.525411 1.483714 0.000000 4 C 2.873953 2.477883 1.342852 0.000000 5 C 2.477977 2.873811 2.425044 1.449828 0.000000 6 C 1.483725 2.525444 2.816869 2.425093 1.342888 7 H 3.498004 2.199324 1.100225 2.136690 3.439848 8 H 2.171611 1.126072 2.117376 3.071544 3.432923 9 H 2.162751 1.123282 2.139404 3.308469 3.829383 10 H 1.126072 2.171615 3.073492 3.433623 3.072254 11 H 1.123283 2.162740 3.415547 3.829201 3.308184 12 H 3.965438 3.489581 2.139888 1.099556 2.186685 13 H 3.489724 3.964752 3.389275 2.186672 1.099557 14 H 2.199351 3.497784 3.915954 3.439905 2.136741 6 7 8 9 10 6 C 0.000000 7 H 3.916033 0.000000 8 H 3.073524 2.628706 0.000000 9 H 3.415578 2.444510 1.805130 0.000000 10 H 2.117366 3.935110 3.041140 2.317922 0.000000 11 H 2.139421 4.323535 2.317903 2.685021 1.805126 12 H 3.389555 2.504030 4.018991 4.223669 4.451644 13 H 2.139912 4.312390 4.449010 4.925926 4.021264 14 H 1.100226 5.015401 3.934300 4.323634 2.629578 11 12 13 14 11 H 0.000000 12 H 4.925538 0.000000 13 H 4.222504 2.467896 0.000000 14 H 2.443933 4.312713 2.504088 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198891 0.744129 -0.146607 2 6 0 -1.196468 -0.747705 0.147045 3 6 0 0.118942 -1.407616 -0.041689 4 6 0 1.272453 -0.720403 -0.061726 5 6 0 1.270285 0.724210 0.061108 6 6 0 0.114737 1.408049 0.040566 7 1 0 0.098293 -2.504398 -0.126177 8 1 0 -1.514783 -0.919055 1.213513 9 1 0 -1.963769 -1.247060 -0.503845 10 1 0 -1.518970 0.914523 -1.212699 11 1 0 -1.966945 1.241151 0.505181 12 1 0 2.246601 -1.218706 -0.170136 13 1 0 2.242578 1.224972 0.174725 14 1 0 0.090652 2.504590 0.127257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1501330 5.0386744 2.6600415 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7527587844 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 -0.000039 -0.000912 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277184906632E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083979 -0.000079850 0.000089502 2 6 -0.000089840 -0.000017795 -0.000276462 3 6 0.000023489 0.000106730 0.000358618 4 6 0.000172519 -0.000152069 -0.000100360 5 6 0.000048126 0.000230698 0.000331379 6 6 0.000078878 -0.000021255 -0.000082347 7 1 0.000061140 -0.000009938 -0.000055962 8 1 0.000015693 0.000030016 -0.000028047 9 1 -0.000103136 -0.000007365 0.000018311 10 1 0.000045775 0.000018181 0.000027496 11 1 -0.000071542 -0.000099313 -0.000016393 12 1 -0.000091498 0.000054602 -0.000112841 13 1 -0.000018154 -0.000110183 -0.000114678 14 1 0.000012527 0.000057541 -0.000038215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358618 RMS 0.000117673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172222 RMS 0.000056119 Search for a local minimum. Step number 13 out of a maximum of 81 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 8 7 10 9 11 12 13 DE= -3.60D-05 DEPred=-2.95D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.0119D+00 3.6493D-01 Trust test= 1.22D+00 RLast= 1.22D-01 DXMaxT set to 6.02D-01 ITU= 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00231 0.00249 0.00346 0.01112 Eigenvalues --- 0.01667 0.02858 0.03155 0.03927 0.05317 Eigenvalues --- 0.05676 0.09522 0.09526 0.09603 0.12208 Eigenvalues --- 0.15695 0.15986 0.15991 0.16000 0.21194 Eigenvalues --- 0.21299 0.22000 0.27031 0.27444 0.28280 Eigenvalues --- 0.28888 0.33108 0.33348 0.33564 0.33839 Eigenvalues --- 0.33889 0.33889 0.33889 0.33954 0.49672 Eigenvalues --- 0.77469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.92415643D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29889 -0.29064 -0.00825 Iteration 1 RMS(Cart)= 0.02592298 RMS(Int)= 0.00049428 Iteration 2 RMS(Cart)= 0.00055035 RMS(Int)= 0.00011724 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87326 0.00002 -0.00048 -0.00013 -0.00075 2.87250 R2 2.80383 -0.00017 -0.00098 -0.00203 -0.00304 2.80079 R3 2.12797 -0.00001 -0.00009 -0.00003 -0.00012 2.12785 R4 2.12270 -0.00006 -0.00013 0.00016 0.00003 2.12273 R5 2.80381 -0.00017 -0.00099 -0.00166 -0.00274 2.80107 R6 2.12797 -0.00002 -0.00008 -0.00005 -0.00014 2.12783 R7 2.12270 -0.00005 -0.00013 0.00017 0.00005 2.12274 R8 2.53762 0.00002 0.00011 0.00024 0.00039 2.53801 R9 2.07912 -0.00004 0.00001 0.00013 0.00015 2.07927 R10 2.73978 -0.00004 -0.00106 -0.00135 -0.00226 2.73751 R11 2.07786 0.00010 0.00021 0.00052 0.00073 2.07859 R12 2.53769 -0.00003 0.00014 -0.00033 -0.00008 2.53761 R13 2.07786 0.00009 0.00021 0.00051 0.00073 2.07859 R14 2.07913 -0.00004 0.00001 0.00012 0.00013 2.07926 A1 1.99684 0.00004 0.00104 0.00459 0.00532 2.00215 A2 1.90897 -0.00004 0.00013 -0.00007 0.00013 1.90910 A3 1.89987 0.00007 -0.00028 -0.00014 -0.00032 1.89955 A4 1.87903 0.00000 0.00032 0.00048 0.00088 1.87992 A5 1.91153 -0.00008 -0.00116 -0.00410 -0.00516 1.90637 A6 1.86297 -0.00001 -0.00012 -0.00112 -0.00128 1.86170 A7 1.99681 0.00004 0.00103 0.00511 0.00577 2.00258 A8 1.90897 -0.00002 0.00013 0.00007 0.00027 1.90924 A9 1.89988 0.00006 -0.00028 -0.00047 -0.00061 1.89927 A10 1.87906 -0.00002 0.00033 0.00009 0.00052 1.87958 A11 1.91152 -0.00006 -0.00116 -0.00400 -0.00505 1.90647 A12 1.86298 -0.00001 -0.00012 -0.00120 -0.00137 1.86161 A13 2.13630 -0.00006 0.00065 0.00343 0.00376 2.14007 A14 2.02251 -0.00002 -0.00069 -0.00200 -0.00281 2.01970 A15 2.12367 0.00008 0.00005 -0.00019 -0.00026 2.12341 A16 2.10292 0.00002 -0.00003 0.00065 0.00053 2.10346 A17 2.13008 -0.00006 0.00001 -0.00103 -0.00126 2.12882 A18 2.05018 0.00005 0.00002 0.00039 0.00017 2.05035 A19 2.10295 0.00002 -0.00002 0.00027 0.00012 2.10307 A20 2.05016 0.00004 0.00002 0.00067 0.00031 2.05047 A21 2.13006 -0.00006 0.00001 -0.00075 -0.00111 2.12895 A22 2.13638 -0.00005 0.00068 0.00207 0.00264 2.13902 A23 2.02253 -0.00002 -0.00069 -0.00237 -0.00315 2.01938 A24 2.12369 0.00007 0.00006 -0.00057 -0.00060 2.12310 D1 -0.46644 0.00002 0.00814 0.03970 0.04784 -0.41860 D2 1.64278 0.00001 0.00936 0.04334 0.05267 1.69545 D3 -2.61095 0.00003 0.00914 0.04168 0.05084 -2.56010 D4 1.64277 0.00003 0.00935 0.04339 0.05272 1.69549 D5 -2.53120 0.00002 0.01057 0.04704 0.05755 -2.47365 D6 -0.50174 0.00003 0.01035 0.04538 0.05573 -0.44601 D7 -2.61097 0.00004 0.00913 0.04193 0.05109 -2.55988 D8 -0.50175 0.00003 0.01035 0.04558 0.05592 -0.44583 D9 1.52771 0.00005 0.01013 0.04392 0.05409 1.58180 D10 0.33746 -0.00003 -0.00692 -0.01742 -0.02436 0.31310 D11 -2.84004 -0.00005 -0.00530 -0.04464 -0.04993 -2.88997 D12 -1.78823 -0.00001 -0.00800 -0.02070 -0.02869 -1.81692 D13 1.31746 -0.00003 -0.00638 -0.04792 -0.05426 1.26320 D14 2.47567 0.00003 -0.00743 -0.01749 -0.02497 2.45070 D15 -0.70183 0.00001 -0.00581 -0.04471 -0.05054 -0.75237 D16 0.33911 -0.00008 -0.00636 -0.04315 -0.04953 0.28959 D17 -2.84226 0.00002 -0.00603 -0.00812 -0.01417 -2.85644 D18 -1.78657 -0.00007 -0.00744 -0.04665 -0.05407 -1.84063 D19 1.31524 0.00002 -0.00711 -0.01162 -0.01872 1.29653 D20 2.47731 -0.00002 -0.00687 -0.04318 -0.05010 2.42721 D21 -0.70406 0.00007 -0.00655 -0.00815 -0.01475 -0.71882 D22 -0.03436 0.00008 0.00244 0.02064 0.02310 -0.01126 D23 3.10711 0.00011 -0.00027 0.06011 0.05985 -3.11622 D24 -3.13389 -0.00002 0.00212 -0.01636 -0.01427 3.13503 D25 0.00758 0.00002 -0.00059 0.02310 0.02248 0.03006 D26 -0.13543 -0.00006 -0.00050 0.00568 0.00520 -0.13023 D27 3.00136 0.00005 0.00045 0.04880 0.04928 3.05064 D28 3.00629 -0.00009 0.00208 -0.03202 -0.02994 2.97634 D29 -0.14011 0.00002 0.00304 0.01110 0.01414 -0.12597 D30 -0.03264 0.00003 0.00303 -0.00617 -0.00314 -0.03578 D31 -3.13627 0.00006 0.00133 0.02264 0.02397 -3.11230 D32 3.11399 -0.00008 0.00203 -0.05131 -0.04926 3.06473 D33 0.01036 -0.00006 0.00033 -0.02250 -0.02215 -0.01179 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.088540 0.001800 NO RMS Displacement 0.025895 0.001200 NO Predicted change in Energy=-2.343552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447711 -0.045517 -0.206798 2 6 0 0.753038 1.240551 0.210396 3 6 0 -0.726289 1.202235 0.125406 4 6 0 -1.416559 0.053914 0.032166 5 6 0 -0.725720 -1.218879 -0.003409 6 6 0 0.613251 -1.265213 -0.094178 7 1 0 -1.231338 2.179523 0.147739 8 1 0 1.028431 1.486072 1.274235 9 1 0 1.138465 2.083089 -0.424736 10 1 0 1.783909 0.041831 -1.277892 11 1 0 2.375867 -0.173812 0.412771 12 1 0 -2.513023 0.038797 -0.053932 13 1 0 -1.340720 -2.130750 0.008286 14 1 0 1.155327 -2.221084 -0.149980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520063 0.000000 3 C 2.528541 1.482262 0.000000 4 C 2.875940 2.479319 1.343058 0.000000 5 C 2.478295 2.877713 2.424538 1.448629 0.000000 6 C 1.482115 2.528074 2.816183 2.424086 1.342844 7 H 3.500542 2.196211 1.100302 2.136791 3.439132 8 H 2.171409 1.126000 2.116462 3.093830 3.467878 9 H 2.161965 1.123307 2.134449 3.294611 3.815193 10 H 1.126011 2.171318 3.101109 3.458236 3.084143 11 H 1.123298 2.162163 3.405797 3.818274 3.299274 12 H 3.964579 3.490163 2.139665 1.099943 2.186035 13 H 3.488525 3.973706 3.391169 2.186111 1.099941 14 H 2.195862 3.503516 3.916048 3.438516 2.136408 6 7 8 9 10 6 C 0.000000 7 H 3.915002 0.000000 8 H 3.100726 2.618477 0.000000 9 H 3.405327 2.439876 1.804173 0.000000 10 H 2.116597 3.961548 3.028189 2.304605 0.000000 11 H 2.134237 4.315130 2.304977 2.706692 1.804233 12 H 3.387573 2.503217 4.049756 4.201190 4.467853 13 H 2.139546 4.313915 4.505208 4.908188 4.017172 14 H 1.100295 5.014992 3.973348 4.312967 2.605396 11 12 13 14 11 H 0.000000 12 H 4.915715 0.000000 13 H 4.219743 2.466799 0.000000 14 H 2.449026 4.309649 2.502690 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183388 0.770777 -0.134869 2 6 0 -1.213825 -0.725976 0.128559 3 6 0 0.091754 -1.410083 -0.028168 4 6 0 1.258785 -0.745819 -0.052638 5 6 0 1.285995 0.698003 0.062103 6 6 0 0.144270 1.404674 0.044476 7 1 0 0.048771 -2.505709 -0.119926 8 1 0 -1.574536 -0.913506 1.178605 9 1 0 -1.964802 -1.199816 -0.559428 10 1 0 -1.518876 0.971274 -1.190875 11 1 0 -1.927374 1.273070 0.540397 12 1 0 2.219914 -1.261966 -0.192981 13 1 0 2.270877 1.183783 0.124527 14 1 0 0.144480 2.503416 0.102907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1518886 5.0375331 2.6553342 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7437429680 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001218 0.000518 0.010189 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278914985671E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688398 0.000312384 0.001335243 2 6 0.000387606 0.000271755 0.001418733 3 6 -0.000863136 -0.000158735 -0.002092488 4 6 -0.000076719 0.000993720 -0.001306732 5 6 0.000011697 -0.000655360 -0.002233630 6 6 -0.000665922 -0.000782741 -0.001900094 7 1 -0.000160053 -0.000037010 0.000610287 8 1 0.000211360 -0.000047282 0.000076868 9 1 0.000027893 0.000238890 -0.000077464 10 1 -0.000104922 -0.000113495 -0.000072748 11 1 0.000354241 0.000147095 0.000043336 12 1 -0.000023041 -0.000057207 0.001681342 13 1 0.000176240 0.000021707 0.001731189 14 1 0.000036356 -0.000133720 0.000786157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233630 RMS 0.000841157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450651 RMS 0.000432125 Search for a local minimum. Step number 14 out of a maximum of 81 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 8 10 11 12 13 14 DE= 1.73D-04 DEPred=-2.34D-05 R=-7.38D+00 Trust test=-7.38D+00 RLast= 2.37D-01 DXMaxT set to 3.01D-01 ITU= -1 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00232 0.00247 0.00964 0.01571 Eigenvalues --- 0.02736 0.02886 0.03131 0.03875 0.05305 Eigenvalues --- 0.05630 0.09577 0.09584 0.09665 0.12338 Eigenvalues --- 0.15364 0.15966 0.15987 0.16005 0.21296 Eigenvalues --- 0.21438 0.22001 0.27064 0.27306 0.27936 Eigenvalues --- 0.28287 0.32581 0.33115 0.33565 0.33834 Eigenvalues --- 0.33889 0.33889 0.33890 0.33949 0.37779 Eigenvalues --- 0.76490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.55196333D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.09894 1.37399 -0.35127 -0.12167 Iteration 1 RMS(Cart)= 0.01548000 RMS(Int)= 0.00026161 Iteration 2 RMS(Cart)= 0.00027157 RMS(Int)= 0.00004133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87250 0.00054 0.00047 0.00070 0.00114 2.87364 R2 2.80079 0.00099 0.00240 -0.00029 0.00210 2.80289 R3 2.12785 0.00003 0.00024 -0.00018 0.00006 2.12791 R4 2.12273 0.00030 0.00007 0.00016 0.00023 2.12295 R5 2.80107 0.00094 0.00212 -0.00028 0.00183 2.80290 R6 2.12783 0.00011 0.00026 -0.00018 0.00008 2.12791 R7 2.12274 0.00023 0.00005 0.00016 0.00021 2.12296 R8 2.53801 -0.00029 -0.00041 -0.00004 -0.00043 2.53758 R9 2.07927 0.00005 -0.00002 -0.00005 -0.00007 2.07920 R10 2.73751 0.00075 0.00124 0.00089 0.00215 2.73966 R11 2.07859 -0.00011 -0.00059 0.00022 -0.00037 2.07822 R12 2.53761 0.00006 0.00006 -0.00023 -0.00016 2.53745 R13 2.07859 -0.00010 -0.00058 0.00021 -0.00037 2.07822 R14 2.07926 0.00009 0.00000 -0.00006 -0.00006 2.07919 A1 2.00215 -0.00006 -0.00250 0.00046 -0.00219 1.99996 A2 1.90910 0.00013 0.00003 -0.00041 -0.00036 1.90874 A3 1.89955 -0.00012 -0.00032 0.00089 0.00063 1.90017 A4 1.87992 -0.00017 -0.00065 -0.00025 -0.00084 1.87907 A5 1.90637 0.00025 0.00309 -0.00058 0.00255 1.90892 A6 1.86170 -0.00002 0.00056 -0.00018 0.00037 1.86207 A7 2.00258 -0.00007 -0.00292 0.00045 -0.00262 1.99996 A8 1.90924 -0.00018 -0.00010 -0.00043 -0.00050 1.90874 A9 1.89927 0.00015 -0.00005 0.00091 0.00091 1.90019 A10 1.87958 0.00018 -0.00031 -0.00026 -0.00052 1.87906 A11 1.90647 -0.00006 0.00298 -0.00056 0.00246 1.90893 A12 1.86161 -0.00003 0.00065 -0.00017 0.00046 1.86207 A13 2.14007 0.00002 -0.00190 -0.00015 -0.00211 2.13796 A14 2.01970 0.00011 0.00155 -0.00010 0.00153 2.02123 A15 2.12341 -0.00013 -0.00029 0.00026 0.00006 2.12347 A16 2.10346 0.00012 -0.00022 0.00014 -0.00015 2.10331 A17 2.12882 -0.00007 0.00081 -0.00042 0.00041 2.12923 A18 2.05035 -0.00003 -0.00006 0.00034 0.00029 2.05065 A19 2.10307 0.00006 0.00017 0.00012 0.00025 2.10332 A20 2.05047 0.00002 -0.00020 0.00033 0.00018 2.05065 A21 2.12895 -0.00004 0.00067 -0.00046 0.00027 2.12922 A22 2.13902 -0.00004 -0.00085 -0.00012 -0.00108 2.13794 A23 2.01938 0.00016 0.00187 -0.00006 0.00186 2.02124 A24 2.12310 -0.00008 0.00004 0.00028 0.00037 2.12346 D1 -0.41860 0.00010 -0.02441 0.00255 -0.02187 -0.44047 D2 1.69545 0.00015 -0.02690 0.00220 -0.02471 1.67073 D3 -2.56010 0.00010 -0.02621 0.00227 -0.02393 -2.58404 D4 1.69549 -0.00006 -0.02696 0.00224 -0.02473 1.67076 D5 -2.47365 -0.00001 -0.02945 0.00189 -0.02758 -2.50123 D6 -0.44601 -0.00006 -0.02876 0.00196 -0.02680 -0.47281 D7 -2.55988 -0.00008 -0.02645 0.00230 -0.02414 -2.58402 D8 -0.44583 -0.00003 -0.02894 0.00195 -0.02699 -0.47282 D9 1.58180 -0.00008 -0.02824 0.00202 -0.02621 1.55560 D10 0.31310 -0.00034 0.00777 -0.00197 0.00577 0.31887 D11 -2.88997 0.00048 0.03248 -0.00011 0.03235 -2.85762 D12 -1.81692 -0.00034 0.00987 -0.00157 0.00831 -1.80861 D13 1.26320 0.00047 0.03458 0.00030 0.03488 1.29808 D14 2.45070 -0.00035 0.00795 -0.00093 0.00700 2.45770 D15 -0.75237 0.00046 0.03266 0.00094 0.03357 -0.71880 D16 0.28959 0.00030 0.03130 -0.00274 0.02854 0.31812 D17 -2.85644 -0.00051 -0.00087 -0.00043 -0.00131 -2.85775 D18 -1.84063 0.00045 0.03360 -0.00230 0.03130 -1.80934 D19 1.29653 -0.00037 0.00143 0.00002 0.00145 1.29798 D20 2.42721 0.00041 0.03145 -0.00167 0.02976 2.45697 D21 -0.71882 -0.00040 -0.00072 0.00065 -0.00009 -0.71890 D22 -0.01126 -0.00042 -0.01905 0.00176 -0.01730 -0.02856 D23 -3.11622 -0.00142 -0.05359 0.00014 -0.05345 3.11352 D24 3.13503 0.00044 0.01497 -0.00069 0.01426 -3.13389 D25 0.03006 -0.00056 -0.01957 -0.00231 -0.02188 0.00818 D26 -0.13023 0.00014 -0.00043 -0.00081 -0.00123 -0.13146 D27 3.05064 -0.00102 -0.04131 -0.00034 -0.04167 3.00898 D28 2.97634 0.00110 0.03259 0.00072 0.03333 3.00967 D29 -0.12597 -0.00006 -0.00829 0.00119 -0.00711 -0.13308 D30 -0.03578 0.00024 0.00549 0.00096 0.00645 -0.02933 D31 -3.11230 -0.00064 -0.02069 -0.00100 -0.02171 -3.13401 D32 3.06473 0.00145 0.04826 0.00048 0.04874 3.11347 D33 -0.01179 0.00058 0.02207 -0.00147 0.02058 0.00880 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.058743 0.001800 NO RMS Displacement 0.015494 0.001200 NO Predicted change in Energy=-1.803422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448609 -0.044125 -0.213905 2 6 0 0.752747 1.238492 0.213986 3 6 0 -0.726081 1.204263 0.105016 4 6 0 -1.416420 0.056019 0.014696 5 6 0 -0.725180 -1.218001 -0.015099 6 6 0 0.613753 -1.265215 -0.104741 7 1 0 -1.231432 2.181109 0.136279 8 1 0 1.011168 1.463471 1.286634 9 1 0 1.152015 2.090640 -0.399611 10 1 0 1.777980 0.049795 -1.286596 11 1 0 2.380726 -0.173904 0.399598 12 1 0 -2.514692 0.039133 -0.039667 13 1 0 -1.338038 -2.129525 0.039372 14 1 0 1.157194 -2.221395 -0.135886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520665 0.000000 3 C 2.527738 1.483233 0.000000 4 C 2.875878 2.478557 1.342829 0.000000 5 C 2.478480 2.875953 2.425240 1.449768 0.000000 6 C 1.483227 2.527738 2.817353 2.425187 1.342761 7 H 3.500987 2.198074 1.100266 2.136588 3.439935 8 H 2.171593 1.126042 2.116943 3.080898 3.449595 9 H 2.163256 1.123420 2.137184 3.302755 3.823455 10 H 1.126042 2.171601 3.088641 3.449288 3.080555 11 H 1.123419 2.163245 3.411506 3.823524 3.302841 12 H 3.968003 3.489837 2.139530 1.099747 2.187086 13 H 3.489762 3.968049 3.390124 2.187089 1.099745 14 H 2.198070 3.500972 3.916617 3.439880 2.136520 6 7 8 9 10 6 C 0.000000 7 H 3.916625 0.000000 8 H 3.088623 2.620606 0.000000 9 H 3.411515 2.444623 1.804605 0.000000 10 H 2.116945 3.952674 3.034467 2.311628 0.000000 11 H 2.137173 4.320082 2.311605 2.697522 1.804603 12 H 3.390093 2.503152 4.027345 4.216987 4.470121 13 H 2.139460 4.313041 4.470353 4.919640 4.027058 14 H 1.100262 5.016138 3.952610 4.320095 2.620651 11 12 13 14 11 H 0.000000 12 H 4.919701 0.000000 13 H 4.217039 2.468571 0.000000 14 H 2.444584 4.313003 2.503065 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198117 0.748116 -0.138686 2 6 0 -1.198843 -0.747057 0.138585 3 6 0 0.117032 -1.408220 -0.038379 4 6 0 1.271710 -0.723032 -0.058981 5 6 0 1.272345 0.721944 0.058787 6 6 0 0.118299 1.408079 0.038678 7 1 0 0.094880 -2.505296 -0.119109 8 1 0 -1.533441 -0.930117 1.198068 9 1 0 -1.956336 -1.240017 -0.528698 10 1 0 -1.532246 0.931493 -1.198262 11 1 0 -1.955353 1.241756 0.528385 12 1 0 2.244886 -1.224217 -0.164742 13 1 0 2.245939 1.222258 0.164809 14 1 0 0.097116 2.505162 0.119521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1481461 5.0376012 2.6564207 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7356693374 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000577 -0.000471 -0.009213 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277115998169E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050455 0.000140677 0.000052588 2 6 0.000130800 -0.000043124 -0.000034305 3 6 -0.000130183 -0.000091746 -0.000048574 4 6 0.000111130 -0.000143793 0.000043714 5 6 -0.000145618 0.000182234 0.000012198 6 6 -0.000064732 -0.000066538 -0.000023840 7 1 -0.000000490 -0.000002708 0.000000557 8 1 0.000034424 -0.000007806 0.000019659 9 1 0.000006982 -0.000025838 -0.000006806 10 1 0.000010230 0.000032631 -0.000019458 11 1 -0.000015730 0.000021157 0.000006249 12 1 0.000021267 -0.000020266 -0.000004319 13 1 -0.000013083 0.000027449 -0.000011518 14 1 0.000004548 -0.000002330 0.000013855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182234 RMS 0.000065192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245371 RMS 0.000042310 Search for a local minimum. Step number 15 out of a maximum of 81 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 8 10 9 11 12 13 14 15 DE= -1.80D-04 DEPred=-1.80D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0595D-01 4.4576D-01 Trust test= 9.98D-01 RLast= 1.49D-01 DXMaxT set to 4.46D-01 ITU= 1 -1 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00232 0.00250 0.01109 0.01693 Eigenvalues --- 0.02794 0.02925 0.03141 0.03888 0.05310 Eigenvalues --- 0.05662 0.09555 0.09594 0.09711 0.12320 Eigenvalues --- 0.15730 0.15989 0.16000 0.16036 0.21305 Eigenvalues --- 0.21376 0.22000 0.27064 0.27447 0.28290 Eigenvalues --- 0.30005 0.33124 0.33369 0.33565 0.33889 Eigenvalues --- 0.33889 0.33890 0.33926 0.34014 0.49714 Eigenvalues --- 0.77583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.59917820D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67482 0.03496 0.50975 -0.15978 -0.05974 Iteration 1 RMS(Cart)= 0.00143437 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87364 -0.00014 -0.00023 -0.00004 -0.00029 2.87335 R2 2.80289 0.00012 0.00008 0.00016 0.00023 2.80313 R3 2.12791 0.00002 0.00009 -0.00004 0.00005 2.12796 R4 2.12295 -0.00001 -0.00003 0.00005 0.00002 2.12297 R5 2.80290 0.00012 0.00007 0.00012 0.00019 2.80309 R6 2.12791 0.00003 0.00009 -0.00004 0.00005 2.12796 R7 2.12296 -0.00001 -0.00003 0.00004 0.00001 2.12297 R8 2.53758 -0.00005 -0.00001 -0.00017 -0.00016 2.53742 R9 2.07920 0.00000 0.00003 -0.00002 0.00002 2.07922 R10 2.73966 -0.00025 -0.00039 -0.00024 -0.00061 2.73906 R11 2.07822 -0.00002 -0.00007 0.00004 -0.00003 2.07819 R12 2.53745 0.00004 0.00006 0.00003 0.00010 2.53755 R13 2.07822 -0.00002 -0.00006 0.00005 -0.00002 2.07820 R14 2.07919 0.00000 0.00004 -0.00001 0.00003 2.07922 A1 1.99996 -0.00004 0.00026 0.00008 0.00024 2.00020 A2 1.90874 -0.00001 0.00015 -0.00033 -0.00017 1.90858 A3 1.90017 -0.00001 -0.00040 0.00026 -0.00010 1.90007 A4 1.87907 0.00002 0.00008 0.00001 0.00012 1.87919 A5 1.90892 0.00003 -0.00005 -0.00004 -0.00007 1.90886 A6 1.86207 0.00000 -0.00003 0.00001 -0.00004 1.86203 A7 1.99996 -0.00002 0.00026 0.00005 0.00021 2.00016 A8 1.90874 -0.00001 0.00015 -0.00028 -0.00011 1.90862 A9 1.90019 -0.00002 -0.00041 0.00023 -0.00014 1.90005 A10 1.87906 0.00002 0.00008 0.00006 0.00017 1.87923 A11 1.90893 0.00003 -0.00006 -0.00007 -0.00010 1.90883 A12 1.86207 0.00000 -0.00003 0.00002 -0.00003 1.86204 A13 2.13796 0.00003 0.00030 -0.00003 0.00021 2.13817 A14 2.02123 -0.00001 -0.00013 -0.00008 -0.00018 2.02105 A15 2.12347 -0.00001 -0.00020 0.00008 -0.00009 2.12338 A16 2.10331 0.00002 0.00002 0.00005 0.00005 2.10336 A17 2.12923 0.00001 0.00007 -0.00004 0.00005 2.12928 A18 2.05065 -0.00003 -0.00010 -0.00002 -0.00010 2.05054 A19 2.10332 0.00001 0.00002 0.00009 0.00009 2.10340 A20 2.05065 -0.00003 -0.00011 -0.00005 -0.00014 2.05051 A21 2.12922 0.00002 0.00007 -0.00004 0.00006 2.12927 A22 2.13794 0.00001 0.00031 0.00006 0.00031 2.13825 A23 2.02124 0.00000 -0.00014 -0.00008 -0.00018 2.02106 A24 2.12346 0.00000 -0.00020 0.00010 -0.00006 2.12340 D1 -0.44047 0.00002 0.00208 0.00079 0.00287 -0.43760 D2 1.67073 0.00002 0.00246 0.00069 0.00314 1.67388 D3 -2.58404 0.00001 0.00228 0.00068 0.00296 -2.58107 D4 1.67076 0.00001 0.00245 0.00062 0.00306 1.67382 D5 -2.50123 0.00002 0.00284 0.00051 0.00334 -2.49789 D6 -0.47281 0.00001 0.00265 0.00050 0.00316 -0.46966 D7 -2.58402 0.00001 0.00227 0.00059 0.00286 -2.58116 D8 -0.47282 0.00001 0.00266 0.00048 0.00314 -0.46968 D9 1.55560 0.00000 0.00247 0.00048 0.00296 1.55856 D10 0.31887 0.00000 -0.00149 -0.00192 -0.00342 0.31546 D11 -2.85762 0.00000 -0.00196 0.00066 -0.00131 -2.85894 D12 -1.80861 0.00002 -0.00189 -0.00156 -0.00345 -1.81206 D13 1.29808 0.00002 -0.00237 0.00102 -0.00134 1.29673 D14 2.45770 -0.00001 -0.00187 -0.00155 -0.00343 2.45426 D15 -0.71880 -0.00001 -0.00234 0.00102 -0.00133 -0.72013 D16 0.31812 0.00001 -0.00119 0.00079 -0.00042 0.31771 D17 -2.85775 0.00001 -0.00192 -0.00028 -0.00221 -2.85995 D18 -1.80934 0.00003 -0.00160 0.00107 -0.00053 -1.80987 D19 1.29798 0.00002 -0.00233 0.00000 -0.00232 1.29566 D20 2.45697 0.00000 -0.00158 0.00106 -0.00053 2.45644 D21 -0.71890 -0.00001 -0.00231 -0.00001 -0.00232 -0.72123 D22 -0.02856 -0.00001 -0.00032 -0.00134 -0.00166 -0.03022 D23 3.11352 0.00000 0.00019 -0.00017 0.00002 3.11354 D24 -3.13389 0.00000 0.00045 -0.00020 0.00023 -3.13366 D25 0.00818 0.00001 0.00096 0.00096 0.00192 0.01010 D26 -0.13146 0.00001 0.00102 0.00021 0.00124 -0.13022 D27 3.00898 0.00001 0.00075 0.00203 0.00278 3.01176 D28 3.00967 0.00000 0.00053 -0.00090 -0.00037 3.00930 D29 -0.13308 0.00000 0.00026 0.00091 0.00117 -0.13191 D30 -0.02933 0.00000 -0.00002 0.00147 0.00145 -0.02788 D31 -3.13401 0.00000 0.00049 -0.00124 -0.00077 -3.13477 D32 3.11347 0.00000 0.00027 -0.00042 -0.00016 3.11331 D33 0.00880 -0.00001 0.00077 -0.00314 -0.00238 0.00642 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004898 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-4.328330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448869 -0.044152 -0.213265 2 6 0 0.752777 1.238644 0.213160 3 6 0 -0.726196 1.204017 0.104913 4 6 0 -1.416546 0.055776 0.015940 5 6 0 -0.725450 -1.217926 -0.015135 6 6 0 0.613458 -1.265172 -0.105897 7 1 0 -1.231684 2.180765 0.137326 8 1 0 1.011843 1.465191 1.285350 9 1 0 1.151519 2.090015 -0.401868 10 1 0 1.780572 0.049867 -1.285255 11 1 0 2.379669 -0.174234 0.402187 12 1 0 -2.514829 0.038796 -0.037903 13 1 0 -1.338467 -2.129422 0.037825 14 1 0 1.156813 -2.221409 -0.137303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520509 0.000000 3 C 2.527859 1.483333 0.000000 4 C 2.876304 2.478716 1.342743 0.000000 5 C 2.478843 2.876110 2.424917 1.449447 0.000000 6 C 1.483351 2.527905 2.817093 2.425009 1.342812 7 H 3.501219 2.198051 1.100275 2.136466 3.439566 8 H 2.171394 1.126069 2.117174 3.081384 3.450879 9 H 2.163020 1.123427 2.137203 3.302674 3.822964 10 H 1.126068 2.171360 3.090068 3.451769 3.082312 11 H 1.123429 2.163039 3.410916 3.822740 3.302304 12 H 3.968442 3.489973 2.139473 1.099733 2.186721 13 H 3.490077 3.968364 3.389866 2.186702 1.099736 14 H 2.198071 3.501148 3.916368 3.439655 2.136543 6 7 8 9 10 6 C 0.000000 7 H 3.916400 0.000000 8 H 3.090172 2.619813 0.000000 9 H 3.410922 2.445123 1.804612 0.000000 10 H 2.117160 3.954510 3.033496 2.310473 0.000000 11 H 2.137240 4.319496 2.310550 2.698460 1.804605 12 H 3.389858 2.503037 4.027781 4.216880 4.472860 13 H 2.139532 4.312657 4.472306 4.919046 4.028429 14 H 1.100277 5.015922 3.954235 4.319537 2.620222 11 12 13 14 11 H 0.000000 12 H 4.918859 0.000000 13 H 4.216640 2.467941 0.000000 14 H 2.444862 4.312698 2.503108 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199359 0.746733 -0.137592 2 6 0 -1.198045 -0.748624 0.137823 3 6 0 0.118939 -1.407891 -0.038809 4 6 0 1.272765 -0.721400 -0.058122 5 6 0 1.271589 0.723331 0.058695 6 6 0 0.116719 1.408157 0.037863 7 1 0 0.098311 -2.505071 -0.118660 8 1 0 -1.533525 -0.933383 1.196760 9 1 0 -1.954217 -1.241789 -0.530819 10 1 0 -1.536018 0.930901 -1.196258 11 1 0 -1.955781 1.238704 0.531647 12 1 0 2.246600 -1.221317 -0.163669 13 1 0 2.244703 1.224890 0.163141 14 1 0 0.094282 2.505229 0.118724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492108 5.0366462 2.6561232 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7351185949 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000033 -0.000622 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277115549409E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006231 -0.000015448 -0.000026276 2 6 0.000014673 0.000023193 -0.000048019 3 6 -0.000008406 0.000061701 0.000169208 4 6 -0.000025528 -0.000011346 -0.000103110 5 6 0.000050883 -0.000038208 -0.000116868 6 6 -0.000021383 -0.000014070 0.000154190 7 1 0.000007012 0.000006519 -0.000053279 8 1 -0.000001091 0.000000816 0.000006562 9 1 -0.000006012 -0.000004476 0.000001622 10 1 0.000004769 0.000000534 -0.000007687 11 1 -0.000012574 -0.000007048 0.000000602 12 1 -0.000008691 -0.000002070 0.000035663 13 1 0.000005628 -0.000005043 0.000036810 14 1 -0.000005513 0.000004944 -0.000049418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169208 RMS 0.000048469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061653 RMS 0.000016949 Search for a local minimum. Step number 16 out of a maximum of 81 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 8 10 9 11 12 13 14 15 16 DE= -4.49D-08 DEPred=-4.33D-07 R= 1.04D-01 Trust test= 1.04D-01 RLast= 1.30D-02 DXMaxT set to 4.46D-01 ITU= 0 1 -1 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00239 0.01018 0.01135 0.01659 Eigenvalues --- 0.02777 0.02918 0.03186 0.03874 0.05311 Eigenvalues --- 0.05661 0.09556 0.09625 0.09779 0.12321 Eigenvalues --- 0.15725 0.15991 0.16005 0.16057 0.21352 Eigenvalues --- 0.21388 0.22002 0.27029 0.27534 0.28220 Eigenvalues --- 0.32700 0.33210 0.33513 0.33571 0.33889 Eigenvalues --- 0.33889 0.33891 0.33926 0.35120 0.49733 Eigenvalues --- 0.77753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09321031D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46865 0.64945 -0.00730 -0.06116 -0.04964 Iteration 1 RMS(Cart)= 0.00299013 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87335 0.00003 0.00012 -0.00041 -0.00030 2.87305 R2 2.80313 0.00000 -0.00039 0.00055 0.00016 2.80329 R3 2.12796 0.00001 -0.00005 0.00012 0.00007 2.12803 R4 2.12297 -0.00001 0.00000 0.00004 0.00003 2.12301 R5 2.80309 0.00001 -0.00037 0.00058 0.00021 2.80330 R6 2.12796 0.00001 -0.00005 0.00012 0.00007 2.12803 R7 2.12297 -0.00001 0.00000 0.00004 0.00003 2.12300 R8 2.53742 0.00006 0.00010 -0.00019 -0.00008 2.53733 R9 2.07922 0.00000 0.00000 0.00003 0.00003 2.07925 R10 2.73906 0.00005 0.00014 -0.00084 -0.00070 2.73836 R11 2.07819 0.00001 0.00009 -0.00009 0.00000 2.07819 R12 2.53755 -0.00004 -0.00005 0.00003 -0.00002 2.53753 R13 2.07820 0.00000 0.00008 -0.00008 0.00001 2.07821 R14 2.07922 -0.00001 -0.00001 0.00004 0.00003 2.07926 A1 2.00020 0.00001 0.00037 0.00021 0.00054 2.00074 A2 1.90858 0.00000 0.00008 -0.00026 -0.00017 1.90840 A3 1.90007 0.00000 0.00005 -0.00019 -0.00012 1.89994 A4 1.87919 0.00000 -0.00001 0.00017 0.00017 1.87936 A5 1.90886 -0.00001 -0.00043 0.00007 -0.00035 1.90851 A6 1.86203 0.00000 -0.00009 -0.00001 -0.00010 1.86192 A7 2.00016 0.00000 0.00038 0.00028 0.00063 2.00080 A8 1.90862 -0.00001 0.00005 -0.00025 -0.00019 1.90843 A9 1.90005 0.00001 0.00007 -0.00023 -0.00015 1.89990 A10 1.87923 0.00000 -0.00003 0.00017 0.00015 1.87938 A11 1.90883 0.00000 -0.00041 0.00004 -0.00036 1.90847 A12 1.86204 0.00000 -0.00009 -0.00003 -0.00012 1.86191 A13 2.13817 -0.00002 0.00016 0.00040 0.00054 2.13871 A14 2.02105 0.00001 -0.00015 -0.00018 -0.00033 2.02073 A15 2.12338 0.00002 0.00004 -0.00015 -0.00010 2.12328 A16 2.10336 0.00000 0.00001 0.00016 0.00016 2.10352 A17 2.12928 0.00000 -0.00011 0.00007 -0.00004 2.12924 A18 2.05054 0.00000 0.00011 -0.00023 -0.00012 2.05043 A19 2.10340 0.00000 -0.00001 0.00011 0.00009 2.10349 A20 2.05051 0.00000 0.00013 -0.00022 -0.00009 2.05042 A21 2.12927 -0.00001 -0.00012 0.00012 0.00000 2.12927 A22 2.13825 0.00000 0.00011 0.00028 0.00038 2.13862 A23 2.02106 0.00000 -0.00015 -0.00021 -0.00035 2.02071 A24 2.12340 0.00000 0.00003 -0.00015 -0.00011 2.12329 D1 -0.43760 0.00000 0.00247 0.00369 0.00617 -0.43143 D2 1.67388 -0.00001 0.00273 0.00392 0.00665 1.68052 D3 -2.58107 0.00000 0.00269 0.00362 0.00631 -2.57476 D4 1.67382 0.00001 0.00277 0.00386 0.00663 1.68045 D5 -2.49789 0.00000 0.00303 0.00408 0.00711 -2.49078 D6 -0.46966 0.00000 0.00299 0.00378 0.00677 -0.46289 D7 -2.58116 0.00001 0.00274 0.00360 0.00634 -2.57482 D8 -0.46968 0.00000 0.00300 0.00382 0.00682 -0.46286 D9 1.55856 0.00000 0.00295 0.00352 0.00648 1.56504 D10 0.31546 0.00002 -0.00131 -0.00144 -0.00276 0.31270 D11 -2.85894 -0.00001 -0.00184 -0.00377 -0.00561 -2.86455 D12 -1.81206 0.00001 -0.00165 -0.00137 -0.00302 -1.81508 D13 1.29673 -0.00002 -0.00218 -0.00369 -0.00587 1.29086 D14 2.45426 0.00002 -0.00132 -0.00149 -0.00281 2.45146 D15 -0.72013 -0.00001 -0.00185 -0.00381 -0.00566 -0.72579 D16 0.31771 -0.00003 -0.00291 -0.00304 -0.00596 0.31175 D17 -2.85995 0.00001 -0.00150 -0.00076 -0.00226 -2.86221 D18 -1.80987 -0.00002 -0.00320 -0.00303 -0.00623 -1.81610 D19 1.29566 0.00002 -0.00180 -0.00074 -0.00254 1.29312 D20 2.45644 -0.00002 -0.00286 -0.00311 -0.00598 2.45046 D21 -0.72123 0.00002 -0.00145 -0.00083 -0.00228 -0.72351 D22 -0.03022 0.00002 0.00183 0.00014 0.00197 -0.02825 D23 3.11354 0.00000 0.00025 -0.00090 -0.00064 3.11290 D24 -3.13366 -0.00002 0.00035 -0.00228 -0.00194 -3.13560 D25 0.01010 -0.00004 -0.00123 -0.00332 -0.00455 0.00555 D26 -0.13022 0.00000 -0.00037 0.00236 0.00198 -0.12824 D27 3.01176 -0.00002 -0.00089 0.00055 -0.00034 3.01142 D28 3.00930 0.00003 0.00113 0.00334 0.00447 3.01377 D29 -0.13191 0.00000 0.00061 0.00154 0.00215 -0.12975 D30 -0.02788 -0.00002 0.00017 -0.00155 -0.00138 -0.02925 D31 -3.13477 0.00001 0.00074 0.00091 0.00164 -3.13313 D32 3.11331 0.00000 0.00071 0.00034 0.00105 3.11436 D33 0.00642 0.00004 0.00128 0.00279 0.00407 0.01049 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009797 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-6.566234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449238 -0.044381 -0.211440 2 6 0 0.752811 1.239073 0.211883 3 6 0 -0.726485 1.203568 0.106861 4 6 0 -1.416742 0.055435 0.016460 5 6 0 -0.725909 -1.217929 -0.017059 6 6 0 0.613086 -1.265199 -0.106398 7 1 0 -1.232092 2.180269 0.139310 8 1 0 1.014222 1.469614 1.282690 9 1 0 1.149585 2.088601 -0.406988 10 1 0 1.784932 0.049120 -1.282271 11 1 0 2.377781 -0.174805 0.407371 12 1 0 -2.515168 0.038346 -0.034341 13 1 0 -1.339008 -2.129418 0.035136 14 1 0 1.156095 -2.221537 -0.141136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520351 0.000000 3 C 2.528331 1.483444 0.000000 4 C 2.876759 2.479143 1.342698 0.000000 5 C 2.479166 2.876784 2.424666 1.449079 0.000000 6 C 1.483435 2.528281 2.816867 2.424741 1.342804 7 H 3.501660 2.197943 1.100290 2.136378 3.439248 8 H 2.171139 1.126105 2.117408 3.084287 3.455473 9 H 2.162786 1.123445 2.137045 3.301380 3.821344 10 H 1.126105 2.171120 3.093486 3.455063 3.083910 11 H 1.123446 2.162821 3.409792 3.821548 3.301688 12 H 3.969221 3.490280 2.139408 1.099733 2.186315 13 H 3.490342 3.969090 3.389561 2.186315 1.099739 14 H 2.197927 3.501869 3.916242 3.439321 2.136484 6 7 8 9 10 6 C 0.000000 7 H 3.916159 0.000000 8 H 3.093490 2.618831 0.000000 9 H 3.409716 2.445246 1.804571 0.000000 10 H 2.117389 3.957919 3.031637 2.308522 0.000000 11 H 2.137070 4.318497 2.308591 2.700862 1.804579 12 H 3.389748 2.502853 4.029850 4.215783 4.477533 13 H 2.139527 4.312272 4.477401 4.917342 4.029961 14 H 1.100295 5.015774 3.958788 4.318334 2.617920 11 12 13 14 11 H 0.000000 12 H 4.917468 0.000000 13 H 4.215874 2.467263 0.000000 14 H 2.445912 4.312384 2.503017 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199347 0.747500 -0.135699 2 6 0 -1.198756 -0.748421 0.135755 3 6 0 0.118691 -1.407870 -0.037639 4 6 0 1.272681 -0.721764 -0.057729 5 6 0 1.272164 0.722735 0.057388 6 6 0 0.117525 1.407979 0.038063 7 1 0 0.097742 -2.505017 -0.118049 8 1 0 -1.538538 -0.935844 1.192889 9 1 0 -1.952367 -1.239833 -0.537086 10 1 0 -1.538932 0.934605 -1.192953 11 1 0 -1.953576 1.238320 0.536883 12 1 0 2.246506 -1.222324 -0.160278 13 1 0 2.245534 1.223856 0.161573 14 1 0 0.095888 2.505284 0.116184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1501815 5.0353850 2.6553742 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7323822779 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000032 0.000206 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277118609310E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017376 -0.000162022 -0.000022538 2 6 -0.000140819 0.000084472 0.000059371 3 6 0.000138785 0.000165793 -0.000126487 4 6 -0.000172754 0.000189133 0.000126979 5 6 0.000213322 -0.000265325 0.000094521 6 6 0.000051781 0.000021998 -0.000160026 7 1 0.000001172 0.000001189 0.000065375 8 1 -0.000038669 0.000007739 -0.000010216 9 1 -0.000017002 0.000022685 0.000006505 10 1 -0.000009439 -0.000037454 0.000008028 11 1 0.000003624 -0.000026676 -0.000005578 12 1 -0.000026202 0.000024430 -0.000055089 13 1 0.000010797 -0.000032136 -0.000045283 14 1 0.000002778 0.000006174 0.000064437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265325 RMS 0.000094675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362265 RMS 0.000058438 Search for a local minimum. Step number 17 out of a maximum of 81 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 8 10 9 11 12 13 14 15 16 17 DE= 3.06D-07 DEPred=-6.57D-07 R=-4.66D-01 Trust test=-4.66D-01 RLast= 2.69D-02 DXMaxT set to 2.23D-01 ITU= -1 0 1 -1 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00253 0.01115 0.01582 0.01872 Eigenvalues --- 0.02758 0.02874 0.03189 0.03858 0.05310 Eigenvalues --- 0.05652 0.09562 0.09657 0.09929 0.12324 Eigenvalues --- 0.15731 0.15990 0.16004 0.16060 0.21336 Eigenvalues --- 0.21404 0.22001 0.27208 0.27546 0.28341 Eigenvalues --- 0.33009 0.33271 0.33564 0.33789 0.33889 Eigenvalues --- 0.33889 0.33893 0.33930 0.46253 0.50755 Eigenvalues --- 0.78293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.15623923D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28883 0.39032 0.38156 -0.00295 -0.05776 Iteration 1 RMS(Cart)= 0.00174831 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87305 0.00020 0.00033 0.00000 0.00033 2.87338 R2 2.80329 -0.00010 -0.00024 0.00004 -0.00019 2.80309 R3 2.12803 -0.00001 -0.00007 0.00003 -0.00004 2.12799 R4 2.12301 0.00000 -0.00001 -0.00002 -0.00003 2.12297 R5 2.80330 -0.00012 -0.00026 0.00006 -0.00020 2.80310 R6 2.12803 -0.00002 -0.00007 0.00003 -0.00004 2.12799 R7 2.12300 0.00001 -0.00001 -0.00001 -0.00003 2.12298 R8 2.53733 0.00010 0.00011 0.00008 0.00019 2.53752 R9 2.07925 0.00000 -0.00002 0.00001 -0.00002 2.07923 R10 2.73836 0.00036 0.00069 0.00002 0.00071 2.73907 R11 2.07819 0.00003 0.00003 -0.00001 0.00002 2.07821 R12 2.53753 -0.00004 -0.00003 -0.00007 -0.00011 2.53743 R13 2.07821 0.00002 0.00002 -0.00001 0.00001 2.07821 R14 2.07926 -0.00001 -0.00003 0.00000 -0.00003 2.07923 A1 2.00074 0.00006 -0.00029 0.00004 -0.00025 2.00049 A2 1.90840 0.00001 0.00016 0.00002 0.00018 1.90859 A3 1.89994 0.00001 0.00014 -0.00007 0.00007 1.90002 A4 1.87936 -0.00003 -0.00016 0.00001 -0.00015 1.87921 A5 1.90851 -0.00005 0.00013 -0.00003 0.00010 1.90861 A6 1.86192 0.00000 0.00004 0.00004 0.00007 1.86199 A7 2.00080 0.00004 -0.00034 0.00005 -0.00030 2.00050 A8 1.90843 0.00001 0.00016 -0.00004 0.00012 1.90855 A9 1.89990 0.00002 0.00017 -0.00002 0.00015 1.90005 A10 1.87938 -0.00003 -0.00016 -0.00004 -0.00019 1.87918 A11 1.90847 -0.00004 0.00015 0.00002 0.00017 1.90864 A12 1.86191 0.00000 0.00005 0.00003 0.00008 1.86199 A13 2.13871 -0.00005 -0.00036 0.00001 -0.00036 2.13835 A14 2.02073 0.00002 0.00022 -0.00002 0.00021 2.02093 A15 2.12328 0.00003 0.00009 0.00001 0.00010 2.12338 A16 2.10352 -0.00001 -0.00011 0.00004 -0.00007 2.10345 A17 2.12924 -0.00002 -0.00004 0.00002 -0.00002 2.12922 A18 2.05043 0.00003 0.00014 -0.00005 0.00009 2.05052 A19 2.10349 -0.00001 -0.00007 0.00001 -0.00006 2.10344 A20 2.05042 0.00003 0.00014 -0.00003 0.00011 2.05053 A21 2.12927 -0.00003 -0.00007 0.00001 -0.00005 2.12922 A22 2.13862 -0.00002 -0.00028 0.00001 -0.00027 2.13835 A23 2.02071 0.00001 0.00024 -0.00001 0.00023 2.02094 A24 2.12329 0.00001 0.00009 0.00000 0.00009 2.12337 D1 -0.43143 -0.00002 -0.00387 0.00036 -0.00351 -0.43494 D2 1.68052 -0.00002 -0.00419 0.00032 -0.00387 1.67665 D3 -2.57476 -0.00001 -0.00395 0.00032 -0.00363 -2.57840 D4 1.68045 -0.00002 -0.00415 0.00042 -0.00374 1.67671 D5 -2.49078 -0.00002 -0.00448 0.00037 -0.00411 -2.49489 D6 -0.46289 -0.00001 -0.00424 0.00037 -0.00386 -0.46675 D7 -2.57482 0.00000 -0.00394 0.00043 -0.00351 -2.57833 D8 -0.46286 -0.00001 -0.00426 0.00038 -0.00388 -0.46674 D9 1.56504 0.00001 -0.00402 0.00039 -0.00364 1.56140 D10 0.31270 -0.00002 0.00200 0.00025 0.00225 0.31495 D11 -2.86455 0.00001 0.00349 0.00024 0.00373 -2.86082 D12 -1.81508 -0.00004 0.00210 0.00020 0.00230 -1.81278 D13 1.29086 -0.00001 0.00359 0.00019 0.00378 1.29464 D14 2.45146 -0.00001 0.00208 0.00017 0.00224 2.45370 D15 -0.72579 0.00003 0.00357 0.00015 0.00372 -0.72206 D16 0.31175 0.00000 0.00324 -0.00059 0.00265 0.31440 D17 -2.86221 -0.00003 0.00142 -0.00069 0.00072 -2.86149 D18 -1.81610 -0.00001 0.00338 -0.00054 0.00284 -1.81326 D19 1.29312 -0.00004 0.00156 -0.00064 0.00091 1.29403 D20 2.45046 0.00002 0.00334 -0.00057 0.00277 2.45322 D21 -0.72351 0.00000 0.00151 -0.00067 0.00084 -0.72267 D22 -0.02825 -0.00002 -0.00058 0.00019 -0.00039 -0.02864 D23 3.11290 0.00001 0.00066 0.00015 0.00081 3.11371 D24 -3.13560 0.00001 0.00135 0.00030 0.00165 -3.13395 D25 0.00555 0.00004 0.00259 0.00026 0.00285 0.00840 D26 -0.12824 0.00000 -0.00158 0.00047 -0.00111 -0.12935 D27 3.01142 0.00003 -0.00033 0.00016 -0.00018 3.01124 D28 3.01377 -0.00003 -0.00277 0.00051 -0.00226 3.01151 D29 -0.12975 -0.00001 -0.00152 0.00020 -0.00132 -0.13108 D30 -0.02925 0.00001 0.00072 -0.00068 0.00004 -0.02921 D31 -3.13313 -0.00003 -0.00085 -0.00067 -0.00152 -3.13466 D32 3.11436 -0.00001 -0.00058 -0.00036 -0.00094 3.11343 D33 0.01049 -0.00005 -0.00216 -0.00034 -0.00250 0.00798 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005948 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-5.824511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448960 -0.044318 -0.212557 2 6 0 0.752771 1.238890 0.212537 3 6 0 -0.726325 1.203945 0.106037 4 6 0 -1.416629 0.055702 0.015925 5 6 0 -0.725570 -1.218001 -0.016244 6 6 0 0.613350 -1.265240 -0.105886 7 1 0 -1.231866 2.180654 0.139011 8 1 0 1.012994 1.467254 1.284075 9 1 0 1.150516 2.089441 -0.404277 10 1 0 1.782220 0.049265 -1.284120 11 1 0 2.378866 -0.174515 0.404224 12 1 0 -2.514979 0.038714 -0.036756 13 1 0 -1.338576 -2.129536 0.036304 14 1 0 1.156617 -2.221499 -0.138196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520528 0.000000 3 C 2.528148 1.483337 0.000000 4 C 2.876424 2.478888 1.342796 0.000000 5 C 2.478841 2.876481 2.425032 1.449455 0.000000 6 C 1.483333 2.528141 2.817183 2.424983 1.342748 7 H 3.501561 2.197979 1.100281 2.136518 3.439665 8 H 2.171365 1.126082 2.117153 3.082816 3.453119 9 H 2.163043 1.123432 2.137068 3.301954 3.822230 10 H 1.126085 2.171395 3.091702 3.452940 3.082610 11 H 1.123430 2.163017 3.410466 3.822246 3.301996 12 H 3.968705 3.490094 2.139494 1.099743 2.186719 13 H 3.490047 3.968763 3.389957 2.186727 1.099742 14 H 2.197979 3.501484 3.916477 3.439621 2.136471 6 7 8 9 10 6 C 0.000000 7 H 3.916502 0.000000 8 H 3.091639 2.619066 0.000000 9 H 3.410495 2.445246 1.804595 0.000000 10 H 2.117172 3.956367 3.032825 2.309869 0.000000 11 H 2.137041 4.319091 2.309794 2.699632 1.804596 12 H 3.389914 2.503034 4.028885 4.216208 4.474589 13 H 2.139448 4.312734 4.474786 4.918278 4.028655 14 H 1.100279 5.016039 3.956056 4.319148 2.619330 11 12 13 14 11 H 0.000000 12 H 4.918297 0.000000 13 H 4.216260 2.467908 0.000000 14 H 2.445047 4.312710 2.502977 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198559 0.748206 -0.136902 2 6 0 -1.199053 -0.747488 0.136787 3 6 0 0.117491 -1.408126 -0.038021 4 6 0 1.272038 -0.722765 -0.058106 5 6 0 1.272472 0.722034 0.057969 6 6 0 0.118350 1.408025 0.038223 7 1 0 0.095730 -2.505311 -0.117582 8 1 0 -1.536799 -0.933105 1.194868 9 1 0 -1.954389 -1.239231 -0.533851 10 1 0 -1.535995 0.934078 -1.195039 11 1 0 -1.953709 1.240391 0.533618 12 1 0 2.245401 -1.223875 -0.162455 13 1 0 2.246130 1.222573 0.162295 14 1 0 0.097197 2.505171 0.118443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489394 5.0364151 2.6557006 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7327478596 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\reactant_cyclohexene_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000002 0.000343 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112908042E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010575 -0.000006426 0.000002697 2 6 -0.000009262 0.000006459 0.000006660 3 6 -0.000014365 -0.000024030 -0.000001487 4 6 0.000005124 0.000042344 0.000005869 5 6 -0.000021050 -0.000007314 0.000001998 6 6 0.000035085 -0.000006758 -0.000005049 7 1 0.000001448 -0.000002291 -0.000007785 8 1 -0.000001591 0.000000861 0.000000230 9 1 -0.000003067 -0.000001123 -0.000001008 10 1 -0.000004733 -0.000001580 0.000002741 11 1 0.000002922 -0.000000746 -0.000000281 12 1 0.000000398 0.000001336 0.000000994 13 1 -0.000003168 -0.000000483 0.000001522 14 1 0.000001683 -0.000000250 -0.000007101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042344 RMS 0.000010876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034068 RMS 0.000006834 Search for a local minimum. Step number 18 out of a maximum of 81 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 8 10 9 11 12 13 14 15 16 17 18 DE= -5.70D-07 DEPred=-5.82D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.55D-02 DXMaxT set to 2.23D-01 ITU= 0 -1 0 1 -1 1 1 0 -1 0 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00308 0.01115 0.01536 0.02057 Eigenvalues --- 0.02782 0.02861 0.03231 0.03840 0.05311 Eigenvalues --- 0.05639 0.09560 0.09650 0.09892 0.12324 Eigenvalues --- 0.15715 0.15991 0.16008 0.16081 0.21183 Eigenvalues --- 0.21398 0.22012 0.27352 0.27577 0.28825 Eigenvalues --- 0.33008 0.33340 0.33564 0.33789 0.33889 Eigenvalues --- 0.33889 0.33906 0.33929 0.45130 0.49762 Eigenvalues --- 0.77959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.33370410D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.51359 0.15230 0.18398 0.14884 0.00129 Iteration 1 RMS(Cart)= 0.00026475 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87338 0.00001 -0.00002 0.00006 0.00004 2.87343 R2 2.80309 0.00000 0.00000 -0.00002 -0.00001 2.80308 R3 2.12799 0.00000 -0.00001 0.00001 -0.00001 2.12798 R4 2.12297 0.00000 0.00000 0.00000 0.00000 2.12298 R5 2.80310 0.00000 0.00000 -0.00003 -0.00003 2.80307 R6 2.12799 0.00000 -0.00001 0.00001 0.00000 2.12799 R7 2.12298 0.00000 0.00000 0.00000 0.00000 2.12297 R8 2.53752 -0.00003 -0.00004 -0.00002 -0.00006 2.53746 R9 2.07923 0.00000 0.00000 0.00000 -0.00001 2.07923 R10 2.73907 0.00002 -0.00002 0.00009 0.00007 2.73914 R11 2.07821 0.00000 -0.00001 0.00001 0.00000 2.07822 R12 2.53743 0.00003 0.00004 0.00002 0.00006 2.53749 R13 2.07821 0.00000 0.00000 0.00001 0.00001 2.07822 R14 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A1 2.00049 0.00000 -0.00009 0.00012 0.00003 2.00052 A2 1.90859 0.00000 0.00000 -0.00002 -0.00003 1.90856 A3 1.90002 0.00000 0.00002 0.00002 0.00004 1.90005 A4 1.87921 0.00000 0.00000 -0.00005 -0.00005 1.87916 A5 1.90861 0.00000 0.00008 -0.00007 0.00001 1.90861 A6 1.86199 0.00000 0.00001 0.00000 0.00001 1.86200 A7 2.00050 0.00001 -0.00009 0.00010 0.00001 2.00051 A8 1.90855 0.00000 0.00002 0.00001 0.00004 1.90859 A9 1.90005 0.00000 0.00000 -0.00001 -0.00002 1.90003 A10 1.87918 0.00000 0.00002 -0.00002 0.00000 1.87918 A11 1.90864 0.00000 0.00005 -0.00009 -0.00004 1.90859 A12 1.86199 0.00000 0.00001 0.00000 0.00001 1.86200 A13 2.13835 0.00001 -0.00003 0.00002 -0.00002 2.13834 A14 2.02093 0.00000 0.00003 -0.00003 0.00001 2.02094 A15 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A16 2.10345 0.00000 -0.00003 0.00002 -0.00001 2.10344 A17 2.12922 0.00000 0.00001 -0.00002 -0.00001 2.12922 A18 2.05052 0.00000 0.00001 0.00000 0.00001 2.05053 A19 2.10344 0.00000 -0.00002 0.00003 0.00001 2.10345 A20 2.05053 0.00000 0.00000 -0.00001 -0.00001 2.05052 A21 2.12922 0.00000 0.00002 -0.00002 -0.00001 2.12921 A22 2.13835 -0.00001 -0.00004 0.00003 0.00000 2.13834 A23 2.02094 0.00000 0.00003 -0.00003 -0.00001 2.02094 A24 2.12337 0.00001 0.00000 0.00000 0.00001 2.12338 D1 -0.43494 0.00000 -0.00076 0.00082 0.00006 -0.43488 D2 1.67665 0.00000 -0.00078 0.00087 0.00009 1.67674 D3 -2.57840 0.00000 -0.00076 0.00087 0.00012 -2.57828 D4 1.67671 0.00000 -0.00082 0.00081 -0.00001 1.67670 D5 -2.49489 0.00000 -0.00084 0.00087 0.00002 -2.49486 D6 -0.46675 0.00000 -0.00082 0.00087 0.00005 -0.46670 D7 -2.57833 0.00000 -0.00081 0.00081 0.00000 -2.57833 D8 -0.46674 0.00000 -0.00083 0.00086 0.00004 -0.46671 D9 1.56140 0.00000 -0.00081 0.00087 0.00006 1.56146 D10 0.31495 -0.00001 0.00033 -0.00087 -0.00053 0.31442 D11 -2.86082 -0.00001 0.00021 -0.00080 -0.00059 -2.86140 D12 -1.81278 0.00000 0.00040 -0.00088 -0.00048 -1.81326 D13 1.29464 0.00000 0.00028 -0.00081 -0.00053 1.29411 D14 2.45370 0.00000 0.00035 -0.00081 -0.00046 2.45324 D15 -0.72206 0.00000 0.00024 -0.00075 -0.00051 -0.72258 D16 0.31440 0.00000 0.00073 -0.00028 0.00044 0.31485 D17 -2.86149 0.00000 0.00074 -0.00022 0.00052 -2.86097 D18 -1.81326 0.00000 0.00074 -0.00035 0.00039 -1.81287 D19 1.29403 0.00000 0.00075 -0.00029 0.00046 1.29449 D20 2.45322 0.00000 0.00069 -0.00030 0.00040 2.45362 D21 -0.72267 0.00000 0.00070 -0.00023 0.00047 -0.72220 D22 -0.02864 0.00000 -0.00020 -0.00032 -0.00051 -0.02916 D23 3.11371 0.00000 -0.00012 -0.00011 -0.00023 3.11348 D24 -3.13395 0.00000 -0.00021 -0.00038 -0.00059 -3.13454 D25 0.00840 0.00000 -0.00013 -0.00018 -0.00030 0.00810 D26 -0.12935 0.00000 -0.00031 0.00033 0.00003 -0.12932 D27 3.01124 0.00000 -0.00017 0.00043 0.00027 3.01151 D28 3.01151 0.00000 -0.00038 0.00014 -0.00024 3.01127 D29 -0.13108 0.00000 -0.00024 0.00024 -0.00001 -0.13109 D30 -0.02921 0.00000 0.00021 0.00029 0.00050 -0.02871 D31 -3.13466 0.00000 0.00034 0.00022 0.00056 -3.13410 D32 3.11343 0.00000 0.00007 0.00019 0.00025 3.11368 D33 0.00798 0.00000 0.00019 0.00012 0.00031 0.00829 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.985882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3427 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6198 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.3539 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.8629 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.671 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.355 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.6844 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.62 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3517 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.8648 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.6693 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.3567 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.6843 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.5185 -DE/DX = 0.0 ! ! A14 A(2,3,7) 115.7909 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.6605 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5186 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.9954 -DE/DX = 0.0 ! ! A18 A(5,4,12) 117.4859 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.518 -DE/DX = 0.0 ! ! A20 A(4,5,13) 117.4867 -DE/DX = 0.0 ! ! A21 A(6,5,13) 121.9953 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5184 -DE/DX = 0.0 ! ! A23 A(1,6,14) 115.7914 -DE/DX = 0.0 ! ! A24 A(5,6,14) 121.6604 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -24.92 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 96.0649 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -147.7312 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 96.0684 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -142.9466 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -26.7427 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -147.7274 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -26.7424 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 89.4615 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 18.0453 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -163.9126 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -103.8647 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) 74.1774 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 140.5867 -DE/DX = 0.0 ! ! D15 D(11,1,6,14) -41.3712 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 18.0139 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -163.9513 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -103.8922 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 74.1426 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 140.5593 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -41.4059 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.6412 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 178.4025 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) -179.5623 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 0.4814 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -7.4113 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 172.5315 -DE/DX = 0.0 ! ! D28 D(12,4,5,6) 172.5469 -DE/DX = 0.0 ! ! D29 D(12,4,5,13) -7.5103 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.6737 -DE/DX = 0.0 ! ! D31 D(4,5,6,14) -179.6025 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 178.3862 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 0.4573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448960 -0.044318 -0.212557 2 6 0 0.752771 1.238890 0.212537 3 6 0 -0.726325 1.203945 0.106037 4 6 0 -1.416629 0.055702 0.015925 5 6 0 -0.725570 -1.218001 -0.016244 6 6 0 0.613350 -1.265240 -0.105886 7 1 0 -1.231866 2.180654 0.139011 8 1 0 1.012994 1.467254 1.284075 9 1 0 1.150516 2.089441 -0.404277 10 1 0 1.782220 0.049265 -1.284120 11 1 0 2.378866 -0.174515 0.404224 12 1 0 -2.514979 0.038714 -0.036756 13 1 0 -1.338576 -2.129536 0.036304 14 1 0 1.156617 -2.221499 -0.138196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520528 0.000000 3 C 2.528148 1.483337 0.000000 4 C 2.876424 2.478888 1.342796 0.000000 5 C 2.478841 2.876481 2.425032 1.449455 0.000000 6 C 1.483333 2.528141 2.817183 2.424983 1.342748 7 H 3.501561 2.197979 1.100281 2.136518 3.439665 8 H 2.171365 1.126082 2.117153 3.082816 3.453119 9 H 2.163043 1.123432 2.137068 3.301954 3.822230 10 H 1.126085 2.171395 3.091702 3.452940 3.082610 11 H 1.123430 2.163017 3.410466 3.822246 3.301996 12 H 3.968705 3.490094 2.139494 1.099743 2.186719 13 H 3.490047 3.968763 3.389957 2.186727 1.099742 14 H 2.197979 3.501484 3.916477 3.439621 2.136471 6 7 8 9 10 6 C 0.000000 7 H 3.916502 0.000000 8 H 3.091639 2.619066 0.000000 9 H 3.410495 2.445246 1.804595 0.000000 10 H 2.117172 3.956367 3.032825 2.309869 0.000000 11 H 2.137041 4.319091 2.309794 2.699632 1.804596 12 H 3.389914 2.503034 4.028885 4.216208 4.474589 13 H 2.139448 4.312734 4.474786 4.918278 4.028655 14 H 1.100279 5.016039 3.956056 4.319148 2.619330 11 12 13 14 11 H 0.000000 12 H 4.918297 0.000000 13 H 4.216260 2.467908 0.000000 14 H 2.445047 4.312710 2.502977 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198559 0.748206 -0.136902 2 6 0 -1.199053 -0.747488 0.136787 3 6 0 0.117491 -1.408126 -0.038021 4 6 0 1.272038 -0.722765 -0.058106 5 6 0 1.272472 0.722034 0.057969 6 6 0 0.118350 1.408025 0.038223 7 1 0 0.095730 -2.505311 -0.117582 8 1 0 -1.536799 -0.933105 1.194868 9 1 0 -1.954389 -1.239231 -0.533851 10 1 0 -1.535995 0.934078 -1.195039 11 1 0 -1.953709 1.240391 0.533618 12 1 0 2.245401 -1.223875 -0.162455 13 1 0 2.246130 1.222573 0.162295 14 1 0 0.097197 2.505171 0.118443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489394 5.0364151 2.6557006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61856 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46147 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154909 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 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.877236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913743 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912180 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913760 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872730 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872729 0.000000 14 H 0.000000 0.877240 Mulliken charges: 1 1 C -0.129144 2 C -0.129144 3 C -0.154908 4 C -0.140045 5 C -0.140039 6 C -0.154909 7 H 0.122764 8 H 0.087808 9 H 0.086257 10 H 0.087820 11 H 0.086240 12 H 0.127270 13 H 0.127271 14 H 0.122760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044916 2 C 0.044921 3 C -0.032144 4 C -0.012775 5 C -0.012768 6 C -0.032149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4314 Y= 0.0001 Z= 0.0002 Tot= 0.4314 N-N= 1.317327478596D+02 E-N=-2.214841508237D+02 KE=-2.018627237925D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RAM1|ZDO|C6H8|JC6613|21-Oct-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,1.4489604175,-0.0443178347,-0.2125572116|C,0.7527708354,1. 2388895885,0.2125366623|C,-0.7263253107,1.2039453004,0.1060373125|C,-1 .4166294818,0.0557021672,0.0159250114|C,-0.7255700562,-1.2180012602,-0 .0162444982|C,0.6133495287,-1.2652404823,-0.105886003|H,-1.2318662071, 2.1806540432,0.1390112994|H,1.0129938993,1.4672539406,1.2840752761|H,1 .1505162289,2.0894413322,-0.4042769242|H,1.782219981,0.0492647348,-1.2 841200822|H,2.3788659467,-0.1745146659,0.4042235858|H,-2.5149790826,0. 0387141297,-0.0367558556|H,-1.3385760638,-2.1295358519,0.0363035111|H, 1.1566170449,-2.2214987115,-0.1381955936||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0277113|RMSD=5.047e-009|RMSF=1.088e-005|Dipole=0.149189,0. 0809597,0.0001032|PG=C01 [X(C6H8)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:50:45 2015.