Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2688. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=3900000,71=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=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88042 -0.56183 -1.34971 H -0.86132 -1.58603 -1.00401 H 0.00069 -0.28364 -1.9091 C -1.88616 0.27848 -1.10397 H -1.86758 1.3117 -1.46237 C -3.08727 -0.07469 -0.33208 H -3.40042 0.68603 0.38875 C -3.76852 -1.21063 -0.4856 H -3.49314 -1.97986 -1.19363 H -4.65594 -1.45041 0.08155 C -2.43458 -0.29651 -2.80882 H -1.90326 0.60284 -2.52773 H -1.83134 -0.97953 -3.39165 C -3.69607 -0.53702 -2.47331 H -4.03321 -1.55677 -2.60209 H -4.21903 -0.01519 -1.68316 Add virtual bond connecting atoms H12 and H5 Dist= 2.42D+00. The following ModRedundant input section has been read: B 1 11 F B 8 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(1,11) 2.1482 Frozen ! ! R5 R(4,5) 1.0938 estimate D2E/DX2 ! ! R6 R(4,6) 1.4708 estimate D2E/DX2 ! ! R7 R(5,12) 1.2801 estimate D2E/DX2 ! ! R8 R(6,7) 1.0938 estimate D2E/DX2 ! ! R9 R(6,8) 1.3334 estimate D2E/DX2 ! ! R10 R(8,9) 1.0811 estimate D2E/DX2 ! ! R11 R(8,10) 1.0801 estimate D2E/DX2 ! ! R12 R(8,14) 2.1 Frozen ! ! R13 R(11,12) 1.0817 estimate D2E/DX2 ! ! R14 R(11,13) 1.0817 estimate D2E/DX2 ! ! R15 R(11,14) 1.3273 estimate D2E/DX2 ! ! R16 R(14,15) 1.0817 estimate D2E/DX2 ! ! R17 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2774 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4624 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2588 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4729 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1499 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3726 estimate D2E/DX2 ! ! A7 A(4,5,12) 75.4716 estimate D2E/DX2 ! ! A8 A(4,6,7) 114.3726 estimate D2E/DX2 ! ! A9 A(4,6,8) 124.1499 estimate D2E/DX2 ! ! A10 A(7,6,8) 121.4729 estimate D2E/DX2 ! ! A11 A(6,8,9) 123.4624 estimate D2E/DX2 ! ! A12 A(6,8,10) 123.2588 estimate D2E/DX2 ! ! A13 A(9,8,10) 113.2774 estimate D2E/DX2 ! ! A14 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A15 A(12,11,14) 123.4897 estimate D2E/DX2 ! ! A16 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A17 A(5,12,11) 133.6556 estimate D2E/DX2 ! ! A18 A(11,14,15) 115.9081 estimate D2E/DX2 ! ! A19 A(11,14,16) 123.8279 estimate D2E/DX2 ! ! A20 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.4523 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2764 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0989 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2748 estimate D2E/DX2 ! ! D5 D(1,4,5,12) 64.8915 estimate D2E/DX2 ! ! D6 D(6,4,5,12) -115.8572 estimate D2E/DX2 ! ! D7 D(1,4,6,7) 136.1948 estimate D2E/DX2 ! ! D8 D(1,4,6,8) -44.5769 estimate D2E/DX2 ! ! D9 D(5,4,6,7) -43.0335 estimate D2E/DX2 ! ! D10 D(5,4,6,8) 136.1948 estimate D2E/DX2 ! ! D11 D(4,5,12,11) 40.1426 estimate D2E/DX2 ! ! D12 D(4,6,8,9) 0.2764 estimate D2E/DX2 ! ! D13 D(4,6,8,10) -179.2748 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 179.4523 estimate D2E/DX2 ! ! D15 D(7,6,8,10) -0.0989 estimate D2E/DX2 ! ! D16 D(13,11,12,5) -140.3293 estimate D2E/DX2 ! ! D17 D(14,11,12,5) 39.6707 estimate D2E/DX2 ! ! D18 D(12,11,14,15) -165.6269 estimate D2E/DX2 ! ! D19 D(12,11,14,16) -17.5388 estimate D2E/DX2 ! ! D20 D(13,11,14,15) 14.3731 estimate D2E/DX2 ! ! D21 D(13,11,14,16) 162.4612 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880416 -0.561830 -1.349710 2 1 0 -0.861321 -1.586032 -1.004011 3 1 0 0.000694 -0.283638 -1.909095 4 6 0 -1.886161 0.278475 -1.103970 5 1 0 -1.867578 1.311696 -1.462371 6 6 0 -3.087273 -0.074690 -0.332079 7 1 0 -3.400416 0.686026 0.388752 8 6 0 -3.768524 -1.210627 -0.485599 9 1 0 -3.493140 -1.979862 -1.193626 10 1 0 -4.655939 -1.450415 0.081545 11 6 0 -2.434585 -0.296510 -2.808815 12 1 0 -1.903258 0.602836 -2.527725 13 1 0 -1.831338 -0.979534 -3.391649 14 6 0 -3.696075 -0.537016 -2.473311 15 1 0 -4.033206 -1.556771 -2.602089 16 1 0 -4.219033 -0.015190 -1.683162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080119 1.805125 0.000000 4 C 1.333426 2.129947 2.127068 0.000000 5 H 2.120680 3.101528 2.497017 1.093775 0.000000 6 C 2.478527 2.773177 3.473641 1.470786 2.165014 7 H 3.306024 3.680901 4.217570 2.165014 2.483488 8 C 3.083633 2.976829 4.134326 2.478527 3.306024 9 H 2.976829 2.667870 3.949171 2.773177 3.680901 10 H 4.134326 3.949171 5.196946 3.473641 4.217570 11 C 2.148215 2.719438 2.596198 1.880924 2.172726 12 H 1.946888 2.863298 2.189422 1.460336 1.280131 13 H 2.290905 2.647563 2.457352 2.611335 2.995524 14 C 3.031671 3.360819 3.748151 2.411620 2.789828 15 H 3.535315 3.551840 4.286427 3.197232 3.770545 16 H 3.399467 3.768690 4.234289 2.421570 2.709007 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 1.333426 2.120680 0.000000 9 H 2.129947 3.101528 1.081139 0.000000 10 H 2.127068 2.497017 1.080119 1.805125 0.000000 11 C 2.570881 3.481758 2.830607 2.561845 3.823623 12 H 2.584917 3.279366 3.307286 3.313288 4.312932 13 H 3.428861 4.418996 3.500174 2.931475 4.501464 14 C 2.273601 3.126444 2.100000 1.939222 2.878008 15 H 2.871289 3.791529 2.160880 1.566667 2.756991 16 H 1.763476 2.335523 1.751053 2.150931 2.316236 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.046115 3.034158 2.409321 1.081731 0.000000 16 H 2.128495 2.541271 3.090303 1.081722 1.804281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536948 -0.626414 0.565009 2 1 0 -1.217064 -0.824351 1.578595 3 1 0 -2.593101 -0.415023 0.484314 4 6 0 -0.713467 -0.648914 -0.483513 5 1 0 -1.074107 -0.452108 -1.497194 6 6 0 0.723802 -0.949248 -0.398259 7 1 0 1.090209 -1.626665 -1.174916 8 6 0 1.540930 -0.442296 0.525497 9 1 0 1.215280 0.236117 1.301751 10 1 0 2.597206 -0.663977 0.567864 11 6 0 -0.662674 1.201330 -0.149009 12 1 0 -1.248384 0.652546 -0.874214 13 1 0 -1.265047 1.647342 0.630955 14 6 0 0.658310 1.315590 -0.209905 15 1 0 1.143447 1.675529 0.687440 16 1 0 1.291842 0.670304 -0.803510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3182125 3.9451625 2.8621300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.6328240223 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.307838084588 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0145 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17831 -1.01548 -0.91745 -0.82444 -0.73205 Alpha occ. eigenvalues -- -0.70229 -0.63378 -0.59289 -0.54968 -0.53796 Alpha occ. eigenvalues -- -0.50654 -0.46316 -0.45672 -0.42475 -0.41227 Alpha occ. eigenvalues -- -0.33999 -0.30224 Alpha virt. eigenvalues -- 0.00976 0.05574 0.06875 0.14862 0.17987 Alpha virt. eigenvalues -- 0.19673 0.20473 0.20734 0.20951 0.22267 Alpha virt. eigenvalues -- 0.22343 0.22861 0.22944 0.24265 0.24423 Alpha virt. eigenvalues -- 0.25346 0.25881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.449325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.841634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.977747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858478 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174199 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.852723 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282053 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821185 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.333479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845762 0.000000 0.000000 0.000000 14 C 0.000000 4.409353 0.000000 0.000000 15 H 0.000000 0.000000 0.857518 0.000000 16 H 0.000000 0.000000 0.000000 0.809599 Mulliken charges: 1 1 C -0.449325 2 H 0.168446 3 H 0.158366 4 C 0.022253 5 H 0.141522 6 C -0.174199 7 H 0.147277 8 C -0.282053 9 H 0.178815 10 H 0.147653 11 C -0.333479 12 H 0.196957 13 H 0.154238 14 C -0.409353 15 H 0.142482 16 H 0.190401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122513 4 C 0.163775 6 C -0.026923 8 C 0.044415 11 C 0.017716 14 C -0.076470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0736 Y= -0.9502 Z= 0.0025 Tot= 0.9531 N-N= 1.496328240223D+02 E-N=-2.562644381338D+02 KE=-2.120551844860D+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 0.056739554 -0.035380967 0.039159934 2 1 0.001436881 0.000484679 0.001331615 3 1 0.003461824 -0.001068761 0.002727174 4 6 0.014977999 0.007785720 0.115395181 5 1 0.007463543 0.029486215 0.026619095 6 6 0.028439218 0.014171746 0.072408912 7 1 0.000257084 0.000196347 0.001229745 8 6 0.002838211 -0.035345045 0.069192062 9 1 0.005935634 -0.022243578 0.013323895 10 1 -0.001549590 -0.000213617 0.001563731 11 6 -0.028017713 -0.019521621 -0.093325393 12 1 -0.008528922 0.044464644 -0.103178901 13 1 -0.000542802 -0.000999818 -0.006694438 14 6 -0.019134341 -0.017028011 -0.061665382 15 1 -0.018523786 -0.000681495 -0.022344546 16 1 -0.045252792 0.035893562 -0.055742685 ------------------------------------------------------------------- Cartesian Forces: Max 0.115395181 RMS 0.037814839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168816332 RMS 0.044788365 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00326 0.01081 0.01439 0.02075 0.02215 Eigenvalues --- 0.02969 0.02969 0.02970 0.02970 0.03050 Eigenvalues --- 0.03937 0.04567 0.09340 0.13406 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21117 Eigenvalues --- 0.21993 0.34059 0.34380 0.34607 0.35566 Eigenvalues --- 0.35786 0.35787 0.35787 0.35857 0.35857 Eigenvalues --- 0.35980 0.35980 0.56716 0.58666 0.59995 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16359667D-01 EMin= 3.25917808D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.20030808 RMS(Int)= 0.01815801 Iteration 2 RMS(Cart)= 0.02713164 RMS(Int)= 0.00199503 Iteration 3 RMS(Cart)= 0.00046007 RMS(Int)= 0.00196834 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00196834 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196834 Iteration 1 RMS(Cart)= 0.00032910 RMS(Int)= 0.00007179 Iteration 2 RMS(Cart)= 0.00004669 RMS(Int)= 0.00007614 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00007745 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00007766 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 -0.00001 0.00000 -0.00001 -0.00001 2.04305 R2 2.04113 0.00114 0.00000 0.00114 0.00114 2.04227 R3 2.51981 0.00353 0.00000 0.00189 0.00252 2.52233 R4 4.05954 0.11570 0.00000 0.00000 0.00000 4.05954 R5 2.06693 0.02795 0.00000 0.02443 0.02434 2.09128 R6 2.77938 -0.03775 0.00000 -0.04164 -0.04205 2.73733 R7 2.41910 0.10277 0.00000 0.18394 0.18422 2.60331 R8 2.06693 0.00087 0.00000 0.00090 0.00090 2.06783 R9 2.51981 0.00516 0.00000 0.00293 0.00296 2.52277 R10 2.04306 0.00861 0.00000 0.00865 0.00865 2.05170 R11 2.04113 0.00214 0.00000 0.00215 0.00215 2.04327 R12 3.96842 0.16882 0.00000 0.00000 0.00000 3.96842 R13 2.04418 0.07570 0.00000 0.07553 0.07623 2.12041 R14 2.04416 0.00394 0.00000 0.00396 0.00396 2.04811 R15 2.50826 0.09592 0.00000 0.06907 0.06910 2.57736 R16 2.04418 0.00908 0.00000 0.00912 0.00912 2.05330 R17 2.04416 -0.00152 0.00000 -0.00153 -0.00153 2.04263 A1 1.97706 -0.00220 0.00000 -0.00339 -0.00340 1.97366 A2 2.15483 -0.00089 0.00000 -0.00137 -0.00138 2.15344 A3 2.15127 0.00307 0.00000 0.00469 0.00468 2.15595 A4 2.12010 -0.00155 0.00000 -0.00281 -0.00415 2.11595 A5 2.16682 -0.02674 0.00000 -0.03292 -0.03444 2.13238 A6 1.99618 0.02876 0.00000 0.03705 0.03447 2.03065 A7 1.31723 0.00877 0.00000 -0.02979 -0.02976 1.28747 A8 1.99618 0.04496 0.00000 0.06337 0.06329 2.05947 A9 2.16682 -0.09006 0.00000 -0.12716 -0.12847 2.03836 A10 2.12010 0.04485 0.00000 0.06313 0.06299 2.18309 A11 2.15483 0.01608 0.00000 0.02468 0.02443 2.17925 A12 2.15127 -0.00845 0.00000 -0.01292 -0.01318 2.13809 A13 1.97706 -0.00752 0.00000 -0.01149 -0.01175 1.96531 A14 1.97257 -0.01904 0.00000 -0.02788 -0.02803 1.94454 A15 2.15530 0.04096 0.00000 0.06018 0.05997 2.21527 A16 2.15531 -0.02192 0.00000 -0.03230 -0.03243 2.12288 A17 2.33273 0.01497 0.00000 -0.00564 -0.00725 2.32548 A18 2.02298 0.00945 0.00000 0.02453 0.01678 2.03975 A19 2.16121 0.04848 0.00000 0.08413 0.07648 2.23769 A20 1.97257 -0.01024 0.00000 -0.00427 -0.01237 1.96020 D1 3.13203 0.01941 0.00000 0.05519 0.05439 -3.09676 D2 0.00482 -0.02265 0.00000 -0.06280 -0.06201 -0.05718 D3 -0.00173 0.02405 0.00000 0.06609 0.06529 0.06357 D4 -3.12893 -0.01801 0.00000 -0.05190 -0.05111 3.10314 D5 1.13257 -0.03321 0.00000 -0.07391 -0.07279 1.05978 D6 -2.02209 0.00460 0.00000 0.03277 0.03662 -1.98547 D7 2.37705 0.01732 0.00000 0.04493 0.04485 2.42190 D8 -0.77801 -0.00312 0.00000 -0.01017 -0.01029 -0.78831 D9 -0.75108 -0.02188 0.00000 -0.06530 -0.06595 -0.81702 D10 2.37705 -0.04231 0.00000 -0.12040 -0.12109 2.25596 D11 0.70062 0.04040 0.00000 0.06046 0.05982 0.76044 D12 0.00482 0.03004 0.00000 0.07425 0.07458 0.07940 D13 -3.12893 0.01067 0.00000 0.02882 0.02915 -3.09978 D14 3.13203 0.00811 0.00000 0.01525 0.01492 -3.13624 D15 -0.00173 -0.01125 0.00000 -0.03018 -0.03050 -0.03223 D16 -2.44921 0.05511 0.00000 0.13544 0.13473 -2.31448 D17 0.69238 0.07246 0.00000 0.16926 0.16825 0.86064 D18 -2.89074 -0.03573 0.00000 -0.07607 -0.07678 -2.96752 D19 -0.30611 0.05648 0.00000 0.13204 0.13341 -0.17270 D20 0.25086 -0.01658 0.00000 -0.03875 -0.04012 0.21073 D21 2.83548 0.07563 0.00000 0.16935 0.17007 3.00555 Item Value Threshold Converged? Maximum Force 0.097141 0.000450 NO RMS Force 0.036148 0.000300 NO Maximum Displacement 0.686549 0.001800 NO RMS Displacement 0.211979 0.001200 NO Predicted change in Energy=-1.147948D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874704 -0.539860 -1.326179 2 1 0 -0.871602 -1.566285 -0.986628 3 1 0 -0.018514 -0.293325 -1.937829 4 6 0 -1.828285 0.337108 -1.004931 5 1 0 -1.818575 1.368236 -1.406640 6 6 0 -2.987913 -0.036743 -0.221509 7 1 0 -3.332366 0.658405 0.550182 8 6 0 -3.600427 -1.174088 -0.558380 9 1 0 -3.252845 -1.863676 -1.321551 10 1 0 -4.495470 -1.521374 -0.060986 11 6 0 -2.506438 -0.389340 -2.715285 12 1 0 -1.902411 0.530807 -2.497286 13 1 0 -1.889302 -1.179448 -3.127023 14 6 0 -3.850741 -0.546053 -2.546574 15 1 0 -4.244487 -1.553481 -2.649826 16 1 0 -4.543490 0.116037 -2.046469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.080721 1.803599 0.000000 4 C 1.334761 2.130371 2.131435 0.000000 5 H 2.130304 3.112006 2.506624 1.106657 0.000000 6 C 2.437021 2.720970 3.439320 1.448535 2.178498 7 H 3.316122 3.656007 4.251776 2.187205 2.573825 8 C 2.901951 2.789928 3.938112 2.371415 3.218377 9 H 2.721776 2.423001 3.647835 2.640657 3.536895 10 H 3.959043 3.740488 5.007373 3.385094 4.162499 11 C 2.148215 2.654457 2.608337 1.978112 2.296688 12 H 1.890503 2.782526 2.131022 1.506698 1.377615 13 H 2.163682 2.401384 2.387309 2.609011 3.074965 14 C 3.216550 3.514195 3.888496 2.692019 3.015568 15 H 3.759642 3.760684 4.466966 3.481098 3.995872 16 H 3.795920 4.175671 4.544754 2.916507 3.066357 6 7 8 9 10 6 C 0.000000 7 H 1.094251 0.000000 8 C 1.334994 2.158424 0.000000 9 H 2.148945 3.141751 1.085714 0.000000 10 H 2.121939 2.545147 1.081254 1.802862 0.000000 11 C 2.564188 3.527492 2.542613 2.161778 3.504718 12 H 2.584490 3.368696 3.090191 2.989912 4.107427 13 H 3.309794 4.356831 3.086407 2.363715 4.038515 14 C 2.531757 3.362934 2.100000 1.895861 2.746829 15 H 3.126691 3.995555 2.221014 1.686383 2.601176 16 H 2.402840 2.916090 2.183621 2.471949 2.574016 11 12 13 14 15 11 C 0.000000 12 H 1.122071 0.000000 13 H 1.083816 1.822557 0.000000 14 C 1.363881 2.226667 2.141344 0.000000 15 H 2.092922 3.138925 2.431977 1.086558 0.000000 16 H 2.202794 2.711194 3.144931 1.080911 1.800204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667775 -0.063911 0.515059 2 1 0 -1.437593 -0.300212 1.544637 3 1 0 -2.562005 0.533301 0.407129 4 6 0 -0.933305 -0.484756 -0.516944 5 1 0 -1.177492 -0.186879 -1.554409 6 6 0 0.286485 -1.244898 -0.336533 7 1 0 0.471645 -2.086692 -1.010688 8 6 0 1.136402 -0.806557 0.594974 9 1 0 0.947007 0.026258 1.265290 10 1 0 2.090280 -1.280712 0.780455 11 6 0 -0.122012 1.278548 -0.135514 12 1 0 -0.915735 0.979831 -0.870234 13 1 0 -0.548849 1.775729 0.727781 14 6 0 1.224342 1.105755 -0.268353 15 1 0 1.833639 1.302127 0.609601 16 1 0 1.754285 0.532161 -1.015695 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0611262 4.0094970 2.8400174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.6736996149 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984290 0.022639 0.017731 0.174203 Ang= 20.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.249397124565 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0118 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 0.058243822 -0.031328660 0.037672012 2 1 0.002990326 -0.000346141 0.003497459 3 1 0.003676904 -0.000575375 0.001910549 4 6 0.019516268 0.025525024 0.086843199 5 1 0.006380709 0.015022168 0.019608040 6 6 -0.001653919 0.008863551 0.034404974 7 1 0.000651559 -0.003849875 -0.002764008 8 6 -0.012805153 -0.021868025 0.053424772 9 1 0.006728735 -0.023873679 0.021476634 10 1 -0.001644629 -0.000218651 0.001244151 11 6 -0.052830262 -0.001803089 -0.088483973 12 1 -0.029380545 0.021205190 -0.093035493 13 1 -0.002923549 -0.001261796 -0.009158213 14 6 0.016291517 0.001966299 -0.028994263 15 1 -0.011096231 0.002183811 -0.018253674 16 1 -0.002145552 0.010359246 -0.019392166 ------------------------------------------------------------------- Cartesian Forces: Max 0.093035493 RMS 0.030161739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118951843 RMS 0.033816034 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.84D-02 DEPred=-1.15D-01 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D-01 1.4722D+00 Trust test= 5.09D-01 RLast= 4.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.01140 0.01620 0.02087 0.02276 Eigenvalues --- 0.02841 0.02970 0.02970 0.02971 0.03089 Eigenvalues --- 0.03422 0.04846 0.11653 0.13200 0.15776 Eigenvalues --- 0.15973 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17341 0.21780 Eigenvalues --- 0.30767 0.33780 0.34379 0.35516 0.35762 Eigenvalues --- 0.35787 0.35787 0.35847 0.35857 0.35977 Eigenvalues --- 0.35980 0.51849 0.57250 0.58215 1.01054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63921712D-01 EMin= 3.64798987D-03 Quartic linear search produced a step of 0.09978. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.26050198 RMS(Int)= 0.04683549 Iteration 2 RMS(Cart)= 0.19422069 RMS(Int)= 0.01892352 Iteration 3 RMS(Cart)= 0.02244506 RMS(Int)= 0.01303122 Iteration 4 RMS(Cart)= 0.00054653 RMS(Int)= 0.01302999 Iteration 5 RMS(Cart)= 0.00002846 RMS(Int)= 0.01302999 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.01302999 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.01302999 Iteration 1 RMS(Cart)= 0.00317053 RMS(Int)= 0.00040445 Iteration 2 RMS(Cart)= 0.00023570 RMS(Int)= 0.00042062 Iteration 3 RMS(Cart)= 0.00002600 RMS(Int)= 0.00042425 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00042467 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00042472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00144 0.00000 0.00196 0.00196 2.04501 R2 2.04227 0.00170 0.00011 0.00353 0.00365 2.04591 R3 2.52233 0.00986 0.00025 0.01189 0.01280 2.53514 R4 4.05954 0.10930 0.00000 0.00000 0.00000 4.05954 R5 2.09128 0.03311 0.00243 0.07694 0.07571 2.16699 R6 2.73733 0.02429 -0.00420 -0.00704 -0.02038 2.71695 R7 2.60331 0.07248 0.01838 0.35873 0.36668 2.97000 R8 2.06783 -0.00460 0.00009 -0.00554 -0.00545 2.06239 R9 2.52277 0.02754 0.00030 0.02972 0.03502 2.55779 R10 2.05170 0.00222 0.00086 0.01221 0.01307 2.06478 R11 2.04327 0.00200 0.00021 0.00501 0.00523 2.04851 R12 3.96842 0.10441 0.00000 0.00000 0.00000 3.96842 R13 2.12041 -0.00154 0.00761 0.07804 0.08272 2.20312 R14 2.04811 0.00273 0.00039 0.00794 0.00834 2.05645 R15 2.57736 -0.00937 0.00689 0.06931 0.08086 2.65823 R16 2.05330 0.00373 0.00091 0.01478 0.01570 2.06899 R17 2.04263 -0.00125 -0.00015 -0.00334 -0.00349 2.03914 A1 1.97366 -0.00194 -0.00034 -0.00742 -0.00789 1.96577 A2 2.15344 -0.00015 -0.00014 -0.00163 -0.00189 2.15155 A3 2.15595 0.00200 0.00047 0.00861 0.00895 2.16490 A4 2.11595 0.03271 -0.00041 0.06445 0.05998 2.17593 A5 2.13238 0.00247 -0.00344 -0.03274 -0.04476 2.08762 A6 2.03065 -0.03688 0.00344 -0.04266 -0.03799 1.99266 A7 1.28747 0.10757 -0.00297 0.25871 0.19938 1.48685 A8 2.05947 -0.00468 0.00632 0.04726 0.06269 2.12216 A9 2.03836 0.01005 -0.01282 -0.09595 -0.12945 1.90890 A10 2.18309 -0.00602 0.00629 0.04439 0.05874 2.24184 A11 2.17925 0.01774 0.00244 0.06092 0.06147 2.24072 A12 2.13809 -0.00976 -0.00131 -0.03401 -0.03722 2.10087 A13 1.96531 -0.00868 -0.00117 -0.03032 -0.03340 1.93191 A14 1.94454 0.00604 -0.00280 -0.01279 -0.00791 1.93663 A15 2.21527 -0.00472 0.00598 0.04540 0.03589 2.25116 A16 2.12288 -0.00112 -0.00324 -0.03281 -0.02809 2.09479 A17 2.32548 0.00722 -0.00072 0.04452 -0.01011 2.31538 A18 2.03975 0.01421 0.00167 0.04016 0.02899 2.06875 A19 2.23769 -0.00311 0.00763 0.05622 0.05102 2.28871 A20 1.96020 -0.00137 -0.00123 -0.02137 -0.03545 1.92475 D1 -3.09676 0.00768 0.00543 0.05154 0.06382 -3.03293 D2 -0.05718 -0.01498 -0.00619 -0.08341 -0.09645 -0.15363 D3 0.06357 0.01413 0.00651 0.08235 0.09571 0.15928 D4 3.10314 -0.00854 -0.00510 -0.05260 -0.06456 3.03858 D5 1.05978 -0.03020 -0.00726 -0.19485 -0.18339 0.87639 D6 -1.98547 -0.01072 0.00365 -0.06751 -0.03006 -2.01552 D7 2.42190 0.01637 0.00448 0.09105 0.09560 2.51750 D8 -0.78831 0.00631 -0.00103 0.02795 0.02279 -0.76551 D9 -0.81702 -0.00153 -0.00658 -0.03177 -0.04300 -0.86002 D10 2.25596 -0.01159 -0.01208 -0.09487 -0.11580 2.14015 D11 0.76044 -0.11895 0.00597 -0.41437 -0.41519 0.34525 D12 0.07940 0.03057 0.00744 0.15608 0.16609 0.24549 D13 -3.09978 0.00548 0.00291 0.03428 0.03998 -3.05980 D14 -3.13624 0.01985 0.00149 0.08753 0.08623 -3.05001 D15 -0.03223 -0.00525 -0.00304 -0.03428 -0.03988 -0.07212 D16 -2.31448 -0.02491 0.01344 -0.01978 -0.01406 -2.32854 D17 0.86064 -0.03166 0.01679 -0.01233 -0.00958 0.85105 D18 -2.96752 -0.01452 -0.00766 -0.11091 -0.11535 -3.08286 D19 -0.17270 0.02160 0.01331 0.16172 0.17873 0.00603 D20 0.21073 -0.02201 -0.00400 -0.10332 -0.11102 0.09971 D21 3.00555 0.01412 0.01697 0.16931 0.18306 -3.09458 Item Value Threshold Converged? Maximum Force 0.130005 0.000450 NO RMS Force 0.027489 0.000300 NO Maximum Displacement 1.318422 0.001800 NO RMS Displacement 0.423443 0.001200 NO Predicted change in Energy=-1.248301D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113508 -0.689302 -1.314134 2 1 0 -1.259330 -1.709534 -0.984046 3 1 0 -0.318125 -0.596858 -2.042799 4 6 0 -1.809605 0.348676 -0.826519 5 1 0 -1.748534 1.421203 -1.227681 6 6 0 -2.930329 0.107628 0.041233 7 1 0 -3.162131 0.773686 0.874131 8 6 0 -3.675954 -0.905106 -0.459210 9 1 0 -3.410819 -1.620598 -1.241270 10 1 0 -4.609132 -1.185353 0.015917 11 6 0 -2.416025 -0.263126 -2.968416 12 1 0 -1.979872 0.766163 -2.637471 13 1 0 -1.784482 -0.729343 -3.722099 14 6 0 -3.604522 -0.893784 -2.557964 15 1 0 -3.823965 -1.895791 -2.940791 16 1 0 -4.371236 -0.581642 -1.865795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082171 0.000000 3 H 1.082651 1.801352 0.000000 4 C 1.341536 2.136316 2.144268 0.000000 5 H 2.205666 3.178080 2.604430 1.146723 0.000000 6 C 2.402697 2.673109 3.415128 1.437748 2.175376 7 H 3.335520 3.638662 4.298284 2.214085 2.614412 8 C 2.709907 2.600506 3.725290 2.278189 3.117244 9 H 2.479972 2.168636 3.354884 2.571760 3.466400 10 H 3.772862 3.534949 4.795558 3.301560 4.064934 11 C 2.148215 2.714362 2.317181 2.308630 2.512503 12 H 2.149462 3.063016 2.229992 1.866235 1.571656 13 H 2.500021 2.955248 2.233339 3.089845 3.293670 14 C 2.791787 2.939828 3.339755 2.786276 3.251693 15 H 3.383519 3.231237 3.845065 3.683127 4.271370 16 H 3.305860 3.425431 4.057002 2.916769 3.361123 6 7 8 9 10 6 C 0.000000 7 H 1.091369 0.000000 8 C 1.353525 2.204576 0.000000 9 H 2.205096 3.204585 1.092632 0.000000 10 H 2.119156 2.582282 1.084023 1.790506 0.000000 11 C 3.075704 4.049300 2.880222 2.411510 3.816604 12 H 2.917617 3.705285 3.227174 3.113457 4.214485 13 H 4.021959 5.028155 3.775580 3.097389 4.707372 14 C 2.865866 3.841281 2.100000 1.516398 2.778329 15 H 3.701991 4.702952 2.676118 1.770534 3.140593 16 H 2.487582 3.287255 1.602039 1.546564 1.990453 11 12 13 14 15 11 C 0.000000 12 H 1.165843 0.000000 13 H 1.088229 1.857723 0.000000 14 C 1.406672 2.324055 2.166748 0.000000 15 H 2.156073 3.252488 2.475991 1.094865 0.000000 16 H 2.267174 2.851435 3.187315 1.079064 1.783846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344282 -1.282683 0.733759 2 1 0 -0.138425 -0.851929 1.704927 3 1 0 -1.232263 -1.902054 0.732494 4 6 0 0.450798 -1.107748 -0.332527 5 1 0 0.206447 -1.465716 -1.394189 6 6 0 1.534159 -0.165021 -0.263863 7 1 0 2.485690 -0.350057 -0.765296 8 6 0 1.102405 0.972686 0.328792 9 1 0 0.183714 1.134885 0.897599 10 1 0 1.756644 1.833726 0.404219 11 6 0 -1.527188 0.078472 -0.433636 12 1 0 -1.175134 -0.749126 -1.175478 13 1 0 -2.477354 -0.188333 0.024885 14 6 0 -0.919392 1.309714 -0.128098 15 1 0 -1.372983 1.939421 0.644206 16 1 0 -0.015336 1.766662 -0.499934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7456430 3.9752013 2.6454191 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7873189749 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777021 0.069802 -0.017073 -0.625359 Ang= 78.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.237405634286 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0113 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 0.033235066 -0.007615103 0.008843947 2 1 0.002452947 -0.000082251 0.001967269 3 1 0.006404748 -0.000365644 0.005124426 4 6 0.025628677 0.032083449 0.030032959 5 1 0.009274986 -0.018443099 0.014879953 6 6 -0.013618068 -0.005481306 -0.004380971 7 1 -0.001737715 -0.005141309 -0.006231829 8 6 -0.003767986 -0.007446549 0.108768205 9 1 0.020757803 -0.040849304 0.045439869 10 1 -0.003107961 -0.000184092 -0.000205831 11 6 -0.058442813 -0.009138397 -0.012503058 12 1 -0.032539979 -0.017059078 -0.037973693 13 1 -0.004394940 0.001288687 0.003369278 14 6 0.050939227 0.040748273 -0.109196190 15 1 0.000256054 0.005483830 -0.003089213 16 1 -0.031340047 0.032201893 -0.044845121 ------------------------------------------------------------------- Cartesian Forces: Max 0.109196190 RMS 0.031510446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.260300186 RMS 0.057080826 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-02 DEPred=-1.25D-01 R= 9.61D-02 Trust test= 9.61D-02 RLast= 7.93D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.01004 0.01904 0.02114 0.02317 Eigenvalues --- 0.02697 0.02969 0.02975 0.03004 0.03045 Eigenvalues --- 0.04051 0.07616 0.11845 0.13888 0.15638 Eigenvalues --- 0.15848 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16560 0.21593 0.28442 Eigenvalues --- 0.33032 0.34382 0.35164 0.35763 0.35783 Eigenvalues --- 0.35787 0.35846 0.35857 0.35973 0.35980 Eigenvalues --- 0.42687 0.56527 0.58573 0.63934 1.43596 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15552990D-01 EMin= 3.33104775D-03 Quartic linear search produced a step of -0.44587. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.21137645 RMS(Int)= 0.02081701 Iteration 2 RMS(Cart)= 0.08822046 RMS(Int)= 0.00348557 Iteration 3 RMS(Cart)= 0.00338719 RMS(Int)= 0.00228792 Iteration 4 RMS(Cart)= 0.00002401 RMS(Int)= 0.00228791 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00228791 Iteration 1 RMS(Cart)= 0.00112873 RMS(Int)= 0.00024139 Iteration 2 RMS(Cart)= 0.00014748 RMS(Int)= 0.00025467 Iteration 3 RMS(Cart)= 0.00001921 RMS(Int)= 0.00025823 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00025873 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00025879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04501 0.00035 -0.00087 0.00207 0.00119 2.04620 R2 2.04591 0.00123 -0.00163 0.00282 0.00119 2.04711 R3 2.53514 0.00370 -0.00571 0.00969 0.00550 2.54063 R4 4.05954 0.09877 0.00000 0.00000 0.00000 4.05954 R5 2.16699 0.00852 -0.03376 0.04310 0.01048 2.17747 R6 2.71695 0.01754 0.00909 0.02941 0.03740 2.75435 R7 2.97000 -0.00976 -0.16349 0.13023 -0.03123 2.93877 R8 2.06239 -0.00752 0.00243 -0.00942 -0.00699 2.05539 R9 2.55779 0.01571 -0.01561 0.03547 0.02001 2.57780 R10 2.06478 -0.00074 -0.00583 0.00307 -0.00276 2.06202 R11 2.04851 0.00263 -0.00233 0.00384 0.00150 2.05001 R12 3.96842 0.12696 0.00000 0.00000 0.00000 3.96842 R13 2.20312 -0.05953 -0.03688 -0.02908 -0.06440 2.13872 R14 2.05645 -0.00544 -0.00372 0.00167 -0.00205 2.05440 R15 2.65823 -0.05681 -0.03605 -0.01402 -0.04948 2.60875 R16 2.06899 -0.00399 -0.00700 0.00382 -0.00318 2.06581 R17 2.03914 0.00282 0.00156 -0.00062 0.00094 2.04008 A1 1.96577 -0.00134 0.00352 -0.00512 -0.00158 1.96419 A2 2.15155 -0.00029 0.00084 -0.00073 0.00013 2.15168 A3 2.16490 0.00127 -0.00399 0.00466 0.00069 2.16559 A4 2.17593 -0.08371 -0.02674 -0.01005 -0.03176 2.14417 A5 2.08762 -0.02016 0.01996 -0.01692 0.00369 2.09131 A6 1.99266 0.10535 0.01694 0.00761 0.02323 2.01589 A7 1.48685 0.00346 -0.08890 0.09279 0.01142 1.49826 A8 2.12216 -0.01650 -0.02795 -0.00618 -0.03278 2.08938 A9 1.90890 0.02487 0.05772 0.00785 0.06363 1.97253 A10 2.24184 -0.00407 -0.02619 -0.00163 -0.02660 2.21524 A11 2.24072 0.00247 -0.02741 0.03426 0.00683 2.24755 A12 2.10087 -0.00347 0.01659 -0.02587 -0.00930 2.09157 A13 1.93191 -0.00492 0.01489 -0.02470 -0.00983 1.92208 A14 1.93663 0.03877 0.00353 0.05099 0.05469 1.99132 A15 2.25116 -0.07210 -0.01600 -0.08359 -0.10012 2.15104 A16 2.09479 0.03201 0.01253 0.03196 0.04474 2.13953 A17 2.31538 -0.06545 0.00451 -0.13022 -0.12532 2.19006 A18 2.06875 0.00064 -0.01293 0.02484 0.01673 2.08548 A19 2.28871 -0.00327 -0.02275 -0.01429 -0.03222 2.25649 A20 1.92475 0.00458 0.01581 -0.00424 0.01639 1.94115 D1 -3.03293 -0.01402 -0.02846 0.03135 0.00200 -3.03094 D2 -0.15363 0.00880 0.04300 -0.06011 -0.01622 -0.16985 D3 0.15928 -0.00464 -0.04268 0.06282 0.01925 0.17853 D4 3.03858 0.01818 0.02879 -0.02864 0.00104 3.03962 D5 0.87639 0.00496 0.08177 -0.07823 0.01253 0.88893 D6 -2.01552 -0.00173 0.01340 0.01196 0.03221 -1.98332 D7 2.51750 0.04907 -0.04262 0.13173 0.08976 2.60726 D8 -0.76551 0.07842 -0.01016 0.13198 0.12144 -0.64407 D9 -0.86002 0.04421 0.01917 0.04734 0.06508 -0.79495 D10 2.14015 0.07356 0.05163 0.04759 0.09676 2.23691 D11 0.34525 0.26030 0.18512 -0.04078 0.14739 0.49263 D12 0.24549 0.03640 -0.07405 0.14264 0.06901 0.31450 D13 -3.05980 -0.01382 -0.01782 0.00292 -0.01448 -3.07429 D14 -3.05001 0.06730 -0.03845 0.14252 0.10365 -2.94636 D15 -0.07212 0.01709 0.01778 0.00280 0.02016 -0.05196 D16 -2.32854 0.09334 0.00627 0.04586 0.05073 -2.27781 D17 0.85105 0.13383 0.00427 0.06440 0.06600 0.91705 D18 -3.08286 -0.02591 0.05143 -0.06841 -0.01632 -3.09918 D19 0.00603 0.02661 -0.07969 0.10131 0.02223 0.02826 D20 0.09971 0.01792 0.04950 -0.04846 0.00042 0.10013 D21 -3.09458 0.07044 -0.08162 0.12126 0.03897 -3.05561 Item Value Threshold Converged? Maximum Force 0.254342 0.000450 NO RMS Force 0.053875 0.000300 NO Maximum Displacement 1.131257 0.001800 NO RMS Displacement 0.291952 0.001200 NO Predicted change in Energy=-8.224358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018286 -0.642170 -1.317589 2 1 0 -1.095389 -1.666633 -0.975545 3 1 0 -0.181014 -0.490098 -1.987926 4 6 0 -1.831338 0.340666 -0.892722 5 1 0 -1.813246 1.403220 -1.338113 6 6 0 -3.006107 0.015040 -0.093776 7 1 0 -3.370345 0.726339 0.644061 8 6 0 -3.609601 -1.145402 -0.481032 9 1 0 -3.204096 -1.957498 -1.086610 10 1 0 -4.530543 -1.460738 -0.002219 11 6 0 -2.414360 -0.299160 -2.913881 12 1 0 -1.924187 0.702760 -2.722119 13 1 0 -1.804721 -0.987808 -3.493520 14 6 0 -3.698227 -0.603635 -2.508009 15 1 0 -4.097083 -1.604957 -2.690519 16 1 0 -4.419024 0.016993 -1.997394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082803 0.000000 3 H 1.083283 1.801452 0.000000 4 C 1.344445 2.139563 2.147838 0.000000 5 H 2.194540 3.173448 2.582846 1.152268 0.000000 6 C 2.425092 2.693767 3.438621 1.457542 2.213218 7 H 3.354560 3.677617 4.310325 2.208843 2.609930 8 C 2.769113 2.614859 3.802021 2.353743 3.233722 9 H 2.561484 2.131568 3.479175 2.683955 3.645839 10 H 3.838776 3.576316 4.878891 3.365079 4.167801 11 C 2.148215 2.714187 2.425219 2.198721 2.396347 12 H 2.145274 3.058014 2.236203 1.867198 1.555129 13 H 2.339363 2.702619 2.269571 2.920565 3.219141 14 C 2.932689 3.202058 3.557269 2.643129 2.991534 15 H 3.505836 3.457616 4.131846 3.485847 4.011739 16 H 3.530106 3.863330 4.268250 2.832170 3.024294 6 7 8 9 10 6 C 0.000000 7 H 1.087667 0.000000 8 C 1.364111 2.196929 0.000000 9 H 2.217166 3.197787 1.091173 0.000000 10 H 2.123725 2.558719 1.084819 1.783854 0.000000 11 C 2.898599 3.824200 2.839627 2.590886 3.782230 12 H 2.924328 3.663754 3.358392 3.374912 4.344153 13 H 3.742631 4.744371 3.515325 2.948180 4.454542 14 C 2.586563 3.436842 2.100000 2.024225 2.776032 15 H 3.249261 4.133100 2.308823 1.869288 2.726838 16 H 2.370675 2.929196 2.075014 2.490822 2.485327 11 12 13 14 15 11 C 0.000000 12 H 1.131762 0.000000 13 H 1.087142 1.862083 0.000000 14 C 1.380489 2.213533 2.168914 0.000000 15 H 2.141624 3.169864 2.506114 1.093180 0.000000 16 H 2.226786 2.686952 3.175311 1.079562 1.792984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156152 -0.917203 0.634828 2 1 0 -0.744526 -0.892291 1.636029 3 1 0 -2.239289 -0.899913 0.630616 4 6 0 -0.400246 -1.032592 -0.470986 5 1 0 -0.833634 -0.952058 -1.535604 6 6 0 1.049483 -0.917855 -0.373264 7 1 0 1.681742 -1.467090 -1.067245 8 6 0 1.450545 0.012408 0.540278 9 1 0 0.880275 0.458803 1.356477 10 1 0 2.506110 0.233233 0.657969 11 6 0 -1.078343 1.045575 -0.234813 12 1 0 -1.486831 0.372163 -1.047548 13 1 0 -1.810098 1.325897 0.518735 14 6 0 0.215686 1.526421 -0.229714 15 1 0 0.558190 2.140763 0.607136 16 1 0 1.002223 1.379968 -0.954535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4871125 4.2145459 2.7829276 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8920179277 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937955 -0.048797 -0.015654 0.342950 Ang= -40.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.179418653778 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0085 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 0.029030117 -0.006887346 0.014299212 2 1 0.001752590 0.000390463 0.001764428 3 1 0.004099450 0.000506549 0.004532925 4 6 0.007957955 0.027632869 0.040682728 5 1 0.007820004 -0.017262696 0.021795085 6 6 0.007215443 -0.012549576 -0.002444322 7 1 -0.001736422 -0.004217931 -0.004891207 8 6 -0.002330014 -0.002740118 0.053948314 9 1 0.005480578 -0.002199051 0.011366243 10 1 -0.002836959 0.001044233 -0.001986663 11 6 -0.047766420 0.002358515 -0.026255880 12 1 -0.020426804 -0.004656480 -0.038996421 13 1 -0.005405939 0.002815330 -0.000370377 14 6 0.020384004 -0.001265533 -0.045568660 15 1 -0.001710008 0.005558774 -0.010072960 16 1 -0.001527575 0.011471997 -0.017802443 ------------------------------------------------------------------- Cartesian Forces: Max 0.053948314 RMS 0.018182415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067338537 RMS 0.014985696 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.80D-02 DEPred=-8.22D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 4.2426D-01 1.1020D+00 Trust test= 7.05D-01 RLast= 3.67D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.01093 0.01935 0.02093 0.02306 Eigenvalues --- 0.02757 0.02969 0.02980 0.03053 0.03063 Eigenvalues --- 0.04048 0.08433 0.12081 0.13821 0.15776 Eigenvalues --- 0.15912 0.15961 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16956 0.21446 0.29058 Eigenvalues --- 0.32866 0.34361 0.35331 0.35757 0.35785 Eigenvalues --- 0.35785 0.35843 0.35856 0.35973 0.35980 Eigenvalues --- 0.46520 0.56366 0.58253 0.66858 1.34287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.40487110D-02 EMin= 3.50024067D-03 Quartic linear search produced a step of 0.11889. Iteration 1 RMS(Cart)= 0.11233726 RMS(Int)= 0.01213372 Iteration 2 RMS(Cart)= 0.01665369 RMS(Int)= 0.00363537 Iteration 3 RMS(Cart)= 0.00020836 RMS(Int)= 0.00363207 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00363207 Iteration 1 RMS(Cart)= 0.00044374 RMS(Int)= 0.00006297 Iteration 2 RMS(Cart)= 0.00003488 RMS(Int)= 0.00006560 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00006620 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00006628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04620 0.00006 0.00014 0.00099 0.00113 2.04733 R2 2.04711 0.00043 0.00014 0.00177 0.00192 2.04902 R3 2.54063 0.00406 0.00065 0.00711 0.00786 2.54849 R4 4.05954 0.05421 0.00000 0.00000 0.00000 4.05954 R5 2.17747 -0.02044 0.00125 -0.04890 -0.04859 2.12889 R6 2.75435 -0.00658 0.00445 0.00360 0.00696 2.76131 R7 2.93877 0.03577 -0.00371 0.26246 0.25743 3.19620 R8 2.05539 -0.00549 -0.00083 -0.01741 -0.01824 2.03715 R9 2.57780 -0.00987 0.00238 -0.00693 -0.00424 2.57356 R10 2.06202 -0.00263 -0.00033 -0.00756 -0.00788 2.05413 R11 2.05001 0.00123 0.00018 0.00368 0.00386 2.05387 R12 3.96842 0.06734 0.00000 0.00000 0.00000 3.96842 R13 2.13872 0.00274 -0.00766 -0.00715 -0.01465 2.12407 R14 2.05440 -0.00462 -0.00024 -0.01096 -0.01120 2.04320 R15 2.60875 -0.02072 -0.00588 -0.04151 -0.04669 2.56205 R16 2.06581 -0.00279 -0.00038 -0.00669 -0.00707 2.05874 R17 2.04008 -0.00081 0.00011 -0.00304 -0.00292 2.03715 A1 1.96419 -0.00063 -0.00019 -0.00509 -0.00692 1.95727 A2 2.15168 -0.00018 0.00002 -0.00178 -0.00338 2.14829 A3 2.16559 0.00044 0.00008 0.00117 -0.00037 2.16522 A4 2.14417 -0.01655 -0.00378 -0.06213 -0.07095 2.07322 A5 2.09131 0.01207 0.00044 0.05839 0.04976 2.14108 A6 2.01589 0.00157 0.00276 -0.04806 -0.05315 1.96274 A7 1.49826 0.00701 0.00136 0.07713 0.07057 1.56883 A8 2.08938 0.00176 -0.00390 -0.01380 -0.01785 2.07154 A9 1.97253 0.00053 0.00757 0.04771 0.05163 2.02417 A10 2.21524 -0.00310 -0.00316 -0.04400 -0.04730 2.16794 A11 2.24755 -0.00446 0.00081 -0.01984 -0.02109 2.22646 A12 2.09157 0.00194 -0.00111 0.00097 -0.00222 2.08936 A13 1.92208 0.00121 -0.00117 -0.00214 -0.00549 1.91658 A14 1.99132 0.00098 0.00650 0.01597 0.02069 2.01201 A15 2.15104 0.00261 -0.01190 -0.00511 -0.01965 2.13140 A16 2.13953 -0.00404 0.00532 -0.01623 -0.01229 2.12725 A17 2.19006 0.00104 -0.01490 -0.00433 -0.02569 2.16437 A18 2.08548 0.00327 0.00199 0.03364 0.02582 2.11130 A19 2.25649 -0.00919 -0.00383 -0.07416 -0.08778 2.16871 A20 1.94115 0.00618 0.00195 0.04333 0.03518 1.97633 D1 -3.03094 0.00397 0.00024 0.07925 0.08060 -2.95034 D2 -0.16985 -0.00822 -0.00193 -0.15130 -0.15411 -0.32396 D3 0.17853 0.01125 0.00229 0.19147 0.19464 0.37317 D4 3.03962 -0.00094 0.00012 -0.03908 -0.04007 2.99955 D5 0.88893 0.00581 0.00149 -0.03918 -0.02811 0.86082 D6 -1.98332 0.01579 0.00383 0.16617 0.16794 -1.81537 D7 2.60726 0.01210 0.01067 0.23559 0.24860 2.85586 D8 -0.64407 0.00460 0.01444 0.14134 0.15625 -0.48782 D9 -0.79495 -0.00224 0.00774 0.01760 0.02303 -0.77192 D10 2.23691 -0.00974 0.01150 -0.07665 -0.06933 2.16758 D11 0.49263 0.01424 0.01752 -0.18151 -0.16607 0.32657 D12 0.31450 0.01382 0.00820 0.21104 0.21892 0.53342 D13 -3.07429 0.00678 -0.00172 0.09464 0.09318 -2.98111 D14 -2.94636 0.00606 0.01232 0.11156 0.12362 -2.82274 D15 -0.05196 -0.00098 0.00240 -0.00484 -0.00213 -0.05408 D16 -2.27781 0.01042 0.00603 0.09128 0.09525 -2.18256 D17 0.91705 0.01971 0.00785 0.20288 0.20853 1.12558 D18 -3.09918 -0.01499 -0.00194 -0.19616 -0.19600 2.98800 D19 0.02826 0.01068 0.00264 0.07926 0.08197 0.11023 D20 0.10013 -0.00510 0.00005 -0.07624 -0.07625 0.02388 D21 -3.05561 0.02057 0.00463 0.19918 0.20172 -2.85389 Item Value Threshold Converged? Maximum Force 0.033535 0.000450 NO RMS Force 0.009784 0.000300 NO Maximum Displacement 0.388761 0.001800 NO RMS Displacement 0.119698 0.001200 NO Predicted change in Energy=-3.013003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986956 -0.624926 -1.357829 2 1 0 -1.055354 -1.677254 -1.109473 3 1 0 -0.144011 -0.411850 -2.005705 4 6 0 -1.742002 0.322103 -0.764727 5 1 0 -1.750820 1.360765 -1.200886 6 6 0 -2.971755 0.010813 -0.039478 7 1 0 -3.381015 0.752255 0.627516 8 6 0 -3.639650 -1.103366 -0.448388 9 1 0 -3.218333 -2.007252 -0.880886 10 1 0 -4.632404 -1.310213 -0.057334 11 6 0 -2.438275 -0.326247 -2.913235 12 1 0 -2.042614 0.710574 -2.734767 13 1 0 -1.835539 -0.944846 -3.563675 14 6 0 -3.676079 -0.704794 -2.509896 15 1 0 -4.096253 -1.662804 -2.814116 16 1 0 -4.406509 -0.036038 -2.084037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083399 0.000000 3 H 1.084297 1.798618 0.000000 4 C 1.348603 2.141907 2.152276 0.000000 5 H 2.133328 3.117947 2.524229 1.126558 0.000000 6 C 2.466098 2.768944 3.469990 1.461225 2.159148 7 H 3.401432 3.785280 4.332111 2.193110 2.524060 8 C 2.844780 2.728546 3.888820 2.394389 3.194663 9 H 2.667835 2.199915 3.641700 2.760242 3.687754 10 H 3.930674 3.746599 4.974825 3.394007 4.092110 11 C 2.148215 2.644098 2.468722 2.349732 2.500148 12 H 2.189506 3.052538 2.322943 2.030354 1.691355 13 H 2.384994 2.677353 2.360640 3.073763 3.302391 14 C 2.926606 3.126510 3.579879 2.800140 3.112341 15 H 3.586878 3.486127 4.223581 3.698966 4.152775 16 H 3.545068 3.856631 4.279750 2.994735 3.127890 6 7 8 9 10 6 C 0.000000 7 H 1.078013 0.000000 8 C 1.361869 2.160507 0.000000 9 H 2.200308 3.149066 1.087001 0.000000 10 H 2.122071 2.507741 1.086863 1.778679 0.000000 11 C 2.942225 3.819535 2.850033 2.750402 3.733439 12 H 2.935566 3.619116 3.326925 3.493675 4.237835 13 H 3.824164 4.778570 3.603464 3.199715 4.500042 14 C 2.666670 3.471802 2.100000 2.135322 2.701139 15 H 3.429884 4.264845 2.473484 2.150991 2.830481 16 H 2.498186 3.004258 2.098240 2.597117 2.404595 11 12 13 14 15 11 C 0.000000 12 H 1.124009 0.000000 13 H 1.081216 1.862897 0.000000 14 C 1.355780 2.173026 2.134400 0.000000 15 H 2.131924 3.139531 2.487596 1.089440 0.000000 16 H 2.155396 2.562982 3.102442 1.078015 1.809873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200751 -0.892540 0.617233 2 1 0 -0.868834 -0.748888 1.638482 3 1 0 -2.281458 -0.937120 0.541172 4 6 0 -0.359693 -1.182049 -0.396441 5 1 0 -0.746715 -1.133048 -1.453297 6 6 0 1.080471 -0.947632 -0.317985 7 1 0 1.723771 -1.434543 -1.032964 8 6 0 1.476381 0.062992 0.504560 9 1 0 0.988547 0.408142 1.412558 10 1 0 2.513047 0.389379 0.496454 11 6 0 -1.076786 1.052837 -0.285522 12 1 0 -1.395572 0.397394 -1.141190 13 1 0 -1.874323 1.381563 0.366323 14 6 0 0.177781 1.558509 -0.193342 15 1 0 0.428168 2.302653 0.561930 16 1 0 0.928940 1.461758 -0.960490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3312687 4.1794525 2.6444523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8376154011 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.016184 0.007717 -0.008457 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.151432394294 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0072 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 0.022162377 -0.008083120 0.015817814 2 1 0.000819294 0.000078330 0.001632525 3 1 0.001317462 0.000975992 0.002982397 4 6 -0.011102590 0.012034121 0.016103216 5 1 0.011172112 -0.004459592 0.019714995 6 6 0.014452263 -0.007369036 -0.009895376 7 1 -0.002106443 0.001379778 -0.000225255 8 6 -0.000485516 -0.008743506 0.042534009 9 1 0.004480965 0.001345367 0.003533285 10 1 -0.001677784 0.001122507 -0.002169139 11 6 -0.014298111 0.009801861 -0.025050342 12 1 -0.014445135 -0.008229741 -0.024984550 13 1 0.000679077 0.000729136 0.000503566 14 6 -0.007168986 0.000892126 -0.032485507 15 1 0.000969220 0.002232093 0.000741294 16 1 -0.004768206 0.006293683 -0.008752933 ------------------------------------------------------------------- Cartesian Forces: Max 0.042534009 RMS 0.012299822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041326197 RMS 0.010378635 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.80D-02 DEPred=-3.01D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 7.1352D-01 2.2005D+00 Trust test= 9.29D-01 RLast= 7.34D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01218 0.02044 0.02193 0.02614 Eigenvalues --- 0.02937 0.02969 0.03025 0.03172 0.03363 Eigenvalues --- 0.04856 0.06887 0.11000 0.13641 0.15558 Eigenvalues --- 0.15783 0.15920 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16218 0.17298 0.21279 0.29163 Eigenvalues --- 0.31181 0.34373 0.35636 0.35766 0.35784 Eigenvalues --- 0.35842 0.35854 0.35965 0.35978 0.36209 Eigenvalues --- 0.47960 0.55995 0.58473 0.66859 1.41667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58759665D-02 EMin= 3.52311180D-03 Quartic linear search produced a step of 0.55178. Iteration 1 RMS(Cart)= 0.11262260 RMS(Int)= 0.02840082 Iteration 2 RMS(Cart)= 0.06604834 RMS(Int)= 0.00454551 Iteration 3 RMS(Cart)= 0.00282830 RMS(Int)= 0.00431259 Iteration 4 RMS(Cart)= 0.00005655 RMS(Int)= 0.00431259 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00431259 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00431259 Iteration 1 RMS(Cart)= 0.00107221 RMS(Int)= 0.00017679 Iteration 2 RMS(Cart)= 0.00010655 RMS(Int)= 0.00018508 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00018703 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00018726 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04733 0.00025 0.00062 0.00142 0.00204 2.04937 R2 2.04902 -0.00057 0.00106 -0.00185 -0.00079 2.04823 R3 2.54849 0.00349 0.00434 0.00875 0.01326 2.56175 R4 4.05954 0.03850 0.00000 0.00000 0.00000 4.05954 R5 2.12889 -0.00474 -0.02681 -0.00960 -0.03775 2.09113 R6 2.76131 -0.01417 0.00384 -0.05198 -0.05019 2.71112 R7 3.19620 0.02226 0.14204 0.26314 0.40349 3.59969 R8 2.03715 0.00161 -0.01007 0.00745 -0.00262 2.03453 R9 2.57356 -0.00307 -0.00234 -0.00121 -0.00283 2.57073 R10 2.05413 -0.00079 -0.00435 -0.00127 -0.00561 2.04852 R11 2.05387 0.00054 0.00213 0.00216 0.00429 2.05816 R12 3.96842 0.04133 0.00000 0.00000 0.00000 3.96842 R13 2.12407 -0.00752 -0.00808 -0.01760 -0.02518 2.09889 R14 2.04320 -0.00034 -0.00618 0.00183 -0.00435 2.03886 R15 2.56205 0.00894 -0.02576 0.03537 0.01119 2.57324 R16 2.05874 -0.00254 -0.00390 -0.00679 -0.01069 2.04806 R17 2.03715 0.00368 -0.00161 0.01333 0.01171 2.04887 A1 1.95727 0.00095 -0.00382 0.00533 -0.00242 1.95485 A2 2.14829 -0.00016 -0.00187 -0.00353 -0.00915 2.13914 A3 2.16522 -0.00139 -0.00020 -0.01389 -0.01784 2.14738 A4 2.07322 -0.00831 -0.03915 -0.01337 -0.05472 2.01851 A5 2.14108 -0.00724 0.02746 -0.03616 -0.01607 2.12501 A6 1.96274 0.01469 -0.02933 0.05982 0.02215 1.98489 A7 1.56883 0.00508 0.03894 0.02739 0.05267 1.62150 A8 2.07154 0.00159 -0.00985 0.01283 0.00435 2.07588 A9 2.02417 -0.00322 0.02849 -0.02098 0.00188 2.02605 A10 2.16794 0.00160 -0.02610 0.00997 -0.01516 2.15278 A11 2.22646 -0.00715 -0.01164 -0.04171 -0.05441 2.17205 A12 2.08936 0.00362 -0.00122 0.03120 0.02891 2.11826 A13 1.91658 0.00308 -0.00303 0.02883 0.02467 1.94126 A14 2.01201 0.00360 0.01142 0.02343 0.03403 2.04605 A15 2.13140 -0.00723 -0.01084 -0.03606 -0.04885 2.08254 A16 2.12725 0.00307 -0.00678 0.02116 0.01428 2.14152 A17 2.16437 -0.01162 -0.01418 -0.10546 -0.12953 2.03483 A18 2.11130 0.00107 0.01425 0.01979 0.02455 2.13585 A19 2.16871 -0.00410 -0.04843 -0.03145 -0.08943 2.07928 A20 1.97633 0.00105 0.01941 0.00840 0.01747 1.99380 D1 -2.95034 -0.00266 0.04447 -0.05783 -0.01221 -2.96255 D2 -0.32396 -0.00044 -0.08503 -0.01741 -0.10262 -0.42658 D3 0.37317 0.00164 0.10740 0.02961 0.13718 0.51036 D4 2.99955 0.00385 -0.02211 0.07003 0.04677 3.04632 D5 0.86082 0.00385 -0.01551 0.04595 0.04191 0.90274 D6 -1.81537 0.00727 0.09267 0.03416 0.13365 -1.68172 D7 2.85586 0.00621 0.13717 0.07303 0.21218 3.06805 D8 -0.48782 0.00625 0.08621 0.08344 0.16879 -0.31903 D9 -0.77192 0.00266 0.01270 0.09381 0.10333 -0.66859 D10 2.16758 0.00269 -0.03825 0.10422 0.05994 2.22751 D11 0.32657 0.02432 -0.09163 -0.15931 -0.25122 0.07534 D12 0.53342 0.00297 0.12080 -0.02967 0.09167 0.62509 D13 -2.98111 0.00218 0.05141 0.04249 0.09476 -2.88635 D14 -2.82274 0.00295 0.06821 -0.01855 0.04881 -2.77393 D15 -0.05408 0.00217 -0.00117 0.05362 0.05190 -0.00219 D16 -2.18256 0.01384 0.05256 0.15747 0.20647 -1.97609 D17 1.12558 0.01711 0.11506 0.09883 0.20820 1.33379 D18 2.98800 -0.00185 -0.10815 0.09004 -0.01466 2.97335 D19 0.11023 0.00753 0.04523 0.10423 0.14944 0.25967 D20 0.02388 0.00168 -0.04207 0.02785 -0.01421 0.00967 D21 -2.85389 0.01106 0.11130 0.04204 0.14989 -2.70400 Item Value Threshold Converged? Maximum Force 0.021608 0.000450 NO RMS Force 0.007279 0.000300 NO Maximum Displacement 0.304185 0.001800 NO RMS Displacement 0.107122 0.001200 NO Predicted change in Energy=-1.393352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035079 -0.646431 -1.384666 2 1 0 -1.144489 -1.707246 -1.187706 3 1 0 -0.145993 -0.430878 -1.965920 4 6 0 -1.706015 0.299120 -0.682181 5 1 0 -1.648899 1.327335 -1.087188 6 6 0 -2.943132 0.008944 -0.016150 7 1 0 -3.402903 0.774308 0.585480 8 6 0 -3.595976 -1.111106 -0.428340 9 1 0 -3.106287 -2.026844 -0.739383 10 1 0 -4.636498 -1.291285 -0.161764 11 6 0 -2.466059 -0.293558 -2.947549 12 1 0 -2.188332 0.775252 -2.828670 13 1 0 -1.825193 -0.904525 -3.564048 14 6 0 -3.674731 -0.723254 -2.490709 15 1 0 -4.061452 -1.710964 -2.713115 16 1 0 -4.436532 0.008051 -2.245005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084478 0.000000 3 H 1.083879 1.797701 0.000000 4 C 1.355620 2.143915 2.148151 0.000000 5 H 2.088306 3.077860 2.474309 1.106580 0.000000 6 C 2.437831 2.748267 3.437882 1.434663 2.135490 7 H 3.392132 3.795093 4.309243 2.170759 2.485999 8 C 2.772846 2.634732 3.837870 2.371734 3.189230 9 H 2.571349 2.037594 3.579783 2.715537 3.673618 10 H 3.857660 3.663292 4.915273 3.374604 4.079133 11 C 2.148215 2.615742 2.522926 2.461874 2.599228 12 H 2.331593 3.153597 2.523933 2.250943 1.904873 13 H 2.332509 2.598984 2.366023 3.125399 3.338730 14 C 2.863040 3.011342 3.579508 2.862143 3.206054 15 H 3.472311 3.291741 4.186614 3.703135 4.206580 16 H 3.569091 3.859750 4.321952 3.159567 3.294230 6 7 8 9 10 6 C 0.000000 7 H 1.076629 0.000000 8 C 1.360374 2.149393 0.000000 9 H 2.166592 3.112827 1.084030 0.000000 10 H 2.139927 2.519286 1.089134 1.793387 0.000000 11 C 2.985331 3.807927 2.879499 2.879266 3.669722 12 H 3.011182 3.623755 3.361754 3.613794 4.168510 13 H 3.830377 4.746180 3.607078 3.298414 4.430412 14 C 2.682311 3.432131 2.100000 2.256019 2.582952 15 H 3.388560 4.182223 2.407633 2.215342 2.648811 16 H 2.682916 3.109210 2.293320 2.859589 2.463362 11 12 13 14 15 11 C 0.000000 12 H 1.110685 0.000000 13 H 1.078916 1.869306 0.000000 14 C 1.361701 2.137549 2.146090 0.000000 15 H 2.146923 3.114996 2.524932 1.083784 0.000000 16 H 2.113599 2.446153 3.064597 1.084213 1.820665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797732 -1.201476 0.617753 2 1 0 -0.543940 -0.896353 1.627002 3 1 0 -1.759861 -1.698621 0.573611 4 6 0 0.124270 -1.286668 -0.372379 5 1 0 -0.279819 -1.435617 -1.391716 6 6 0 1.340518 -0.526484 -0.338955 7 1 0 2.072120 -0.679745 -1.113809 8 6 0 1.354593 0.542867 0.501823 9 1 0 0.860458 0.571169 1.466265 10 1 0 2.124414 1.310007 0.430521 11 6 0 -1.407502 0.639502 -0.306265 12 1 0 -1.477873 0.037208 -1.236808 13 1 0 -2.249418 0.607022 0.367665 14 6 0 -0.381279 1.522412 -0.159419 15 1 0 -0.345534 2.241103 0.651010 16 1 0 0.202248 1.802912 -1.029093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3906010 4.0857748 2.6420056 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6504183346 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984037 -0.001779 -0.004172 -0.177907 Ang= -20.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.137640099735 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0065 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 0.023329404 -0.007711840 0.010440334 2 1 0.000099060 -0.000456153 -0.000251929 3 1 -0.000891255 0.000966382 -0.000293380 4 6 -0.007276119 0.010050581 -0.004088750 5 1 0.011436401 0.004783699 0.019506874 6 6 0.006116334 0.000722180 -0.003262931 7 1 -0.002851635 0.003047206 0.001528204 8 6 -0.011360885 -0.012356629 0.022891778 9 1 0.002114814 -0.000371968 -0.000312444 10 1 0.001773066 0.000772806 0.000959232 11 6 -0.003821278 0.004294572 -0.007893449 12 1 -0.005069369 -0.008651071 -0.015434141 13 1 0.000730734 0.001273730 -0.000967141 14 6 -0.012273296 0.003921367 -0.023992383 15 1 0.000843847 0.000696579 -0.000069172 16 1 -0.002899822 -0.000981439 0.001239298 ------------------------------------------------------------------- Cartesian Forces: Max 0.023992383 RMS 0.008531972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022164876 RMS 0.006121332 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.38D-02 DEPred=-1.39D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 1.2000D+00 2.2548D+00 Trust test= 9.90D-01 RLast= 7.52D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.01321 0.02069 0.02288 0.02828 Eigenvalues --- 0.02924 0.03001 0.03144 0.03238 0.03465 Eigenvalues --- 0.04018 0.06347 0.11015 0.13793 0.15609 Eigenvalues --- 0.15736 0.15908 0.15995 0.15999 0.16000 Eigenvalues --- 0.16038 0.16193 0.19443 0.21524 0.28927 Eigenvalues --- 0.31338 0.34449 0.35747 0.35782 0.35801 Eigenvalues --- 0.35852 0.35856 0.35975 0.35980 0.37443 Eigenvalues --- 0.47889 0.57618 0.58889 0.65935 1.40944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05593977D-02 EMin= 3.36465532D-03 Quartic linear search produced a step of 0.28816. Iteration 1 RMS(Cart)= 0.09091195 RMS(Int)= 0.01849350 Iteration 2 RMS(Cart)= 0.03377389 RMS(Int)= 0.00248438 Iteration 3 RMS(Cart)= 0.00067222 RMS(Int)= 0.00245629 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00245629 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00245629 Iteration 1 RMS(Cart)= 0.00111193 RMS(Int)= 0.00019099 Iteration 2 RMS(Cart)= 0.00012005 RMS(Int)= 0.00020010 Iteration 3 RMS(Cart)= 0.00001341 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00020243 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00039 0.00059 0.00155 0.00214 2.05150 R2 2.04823 -0.00038 -0.00023 -0.00174 -0.00197 2.04626 R3 2.56175 0.00979 0.00382 0.02121 0.02469 2.58645 R4 4.05954 0.01875 0.00000 0.00000 0.00000 4.05954 R5 2.09113 -0.00444 -0.01088 -0.04675 -0.05850 2.03263 R6 2.71112 0.00519 -0.01446 0.00877 -0.00548 2.70564 R7 3.59969 0.01522 0.11627 0.23315 0.34558 3.94527 R8 2.03453 0.00424 -0.00075 0.01208 0.01133 2.04586 R9 2.57073 0.00992 -0.00081 0.01142 0.01050 2.58124 R10 2.04852 0.00136 -0.00162 -0.00007 -0.00168 2.04684 R11 2.05816 -0.00159 0.00124 -0.00448 -0.00325 2.05492 R12 3.96842 0.02216 0.00000 0.00000 0.00000 3.96842 R13 2.09889 -0.00133 -0.00726 -0.02270 -0.03027 2.06862 R14 2.03886 0.00027 -0.00125 -0.00299 -0.00424 2.03461 R15 2.57324 0.01177 0.00322 0.00639 0.00946 2.58270 R16 2.04806 -0.00092 -0.00308 -0.00876 -0.01184 2.03622 R17 2.04887 0.00166 0.00338 0.00796 0.01133 2.06020 A1 1.95485 0.00046 -0.00070 0.00482 0.00292 1.95777 A2 2.13914 0.00113 -0.00264 0.00761 0.00385 2.14299 A3 2.14738 -0.00141 -0.00514 -0.01329 -0.01956 2.12782 A4 2.01851 -0.00557 -0.01577 -0.05034 -0.06852 1.94999 A5 2.12501 0.00468 -0.00463 0.05065 0.04466 2.16967 A6 1.98489 0.00284 0.00638 0.03662 0.04381 2.02870 A7 1.62150 -0.00758 0.01518 -0.10234 -0.09873 1.52277 A8 2.07588 -0.00393 0.00125 -0.02677 -0.02590 2.04998 A9 2.02605 0.00946 0.00054 0.07677 0.07774 2.10379 A10 2.15278 -0.00503 -0.00437 -0.04279 -0.04754 2.10524 A11 2.17205 -0.00171 -0.01568 -0.03457 -0.05023 2.12182 A12 2.11826 -0.00056 0.00833 0.00876 0.01711 2.13537 A13 1.94126 0.00183 0.00711 0.02382 0.03095 1.97221 A14 2.04605 -0.00240 0.00981 -0.01501 -0.00817 2.03788 A15 2.08254 0.00183 -0.01408 0.00007 -0.01683 2.06571 A16 2.14152 -0.00010 0.00411 -0.00617 -0.00514 2.13638 A17 2.03483 0.00414 -0.03733 -0.01371 -0.05880 1.97604 A18 2.13585 -0.00259 0.00707 -0.00380 0.00206 2.13791 A19 2.07928 0.00446 -0.02577 0.00248 -0.02452 2.05476 A20 1.99380 -0.00151 0.00503 0.01288 0.01657 2.01037 D1 -2.96255 -0.00205 -0.00352 -0.04674 -0.04912 -3.01167 D2 -0.42658 0.00213 -0.02957 0.02845 -0.00192 -0.42850 D3 0.51036 -0.00283 0.03953 -0.04428 -0.00395 0.50640 D4 3.04632 0.00135 0.01348 0.03091 0.04325 3.08957 D5 0.90274 0.00799 0.01208 0.14954 0.15324 1.05598 D6 -1.68172 0.00320 0.03851 0.07239 0.10580 -1.57592 D7 3.06805 0.00017 0.06114 -0.01081 0.05069 3.11873 D8 -0.31903 0.00157 0.04864 0.01372 0.06316 -0.25587 D9 -0.66859 0.00160 0.02978 0.03544 0.06487 -0.60372 D10 2.22751 0.00300 0.01727 0.05997 0.07735 2.30486 D11 0.07534 0.01282 -0.07239 -0.10128 -0.17786 -0.10252 D12 0.62509 -0.00083 0.02642 -0.03255 -0.00617 0.61893 D13 -2.88635 -0.00197 0.02731 -0.03439 -0.00713 -2.89348 D14 -2.77393 0.00095 0.01406 -0.00326 0.01085 -2.76308 D15 -0.00219 -0.00020 0.01495 -0.00510 0.00989 0.00770 D16 -1.97609 0.00369 0.05950 0.04912 0.10937 -1.86672 D17 1.33379 0.00800 0.06000 0.18445 0.24484 1.57863 D18 2.97335 -0.00208 -0.00422 -0.07173 -0.07567 2.89768 D19 0.25967 -0.00276 0.04306 -0.10654 -0.06366 0.19601 D20 0.00967 0.00269 -0.00409 0.07218 0.06827 0.07795 D21 -2.70400 0.00201 0.04319 0.03737 0.08028 -2.62372 Item Value Threshold Converged? Maximum Force 0.014366 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.286321 0.001800 NO RMS Displacement 0.107797 0.001200 NO Predicted change in Energy=-6.867504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956585 -0.603248 -1.419741 2 1 0 -1.076317 -1.678778 -1.333443 3 1 0 -0.025273 -0.333110 -1.901629 4 6 0 -1.656019 0.284607 -0.647853 5 1 0 -1.497384 1.299831 -0.965845 6 6 0 -2.920326 0.002600 -0.037976 7 1 0 -3.366194 0.780238 0.569112 8 6 0 -3.654600 -1.079925 -0.431363 9 1 0 -3.182085 -2.009303 -0.724920 10 1 0 -4.701261 -1.201738 -0.162781 11 6 0 -2.503137 -0.331544 -2.885748 12 1 0 -2.301714 0.741749 -2.809830 13 1 0 -1.839775 -0.906394 -3.509223 14 6 0 -3.734829 -0.789057 -2.509573 15 1 0 -4.085018 -1.777889 -2.755795 16 1 0 -4.517052 -0.051120 -2.330305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085609 0.000000 3 H 1.082835 1.799542 0.000000 4 C 1.368688 2.158927 2.147757 0.000000 5 H 2.029826 3.030600 2.389413 1.075622 0.000000 6 C 2.476410 2.811696 3.459369 1.431765 2.137408 7 H 3.416985 3.861348 4.301843 2.156699 2.473564 8 C 2.912627 2.796411 3.986405 2.429638 3.256146 9 H 2.722612 2.216710 3.762942 2.756237 3.721106 10 H 3.995089 3.839040 5.063889 3.423159 4.143378 11 C 2.148215 2.502100 2.666140 2.470917 2.712739 12 H 2.356001 3.088732 2.676253 2.302183 2.087746 13 H 2.288637 2.431761 2.491070 3.104785 3.384292 14 C 2.990134 3.040160 3.786593 2.990018 3.428222 15 H 3.598878 3.329443 4.393008 3.820648 4.401378 16 H 3.716302 3.934674 4.520991 3.335996 3.578437 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.365932 2.131744 0.000000 9 H 2.142000 3.080577 1.083139 0.000000 10 H 2.153540 2.499259 1.087416 1.809988 0.000000 11 C 2.897500 3.730547 2.812463 2.818692 3.606042 12 H 2.934654 3.542859 3.287234 3.562329 4.067166 13 H 3.747454 4.669849 3.577279 3.281851 4.412936 14 C 2.720097 3.475180 2.100000 2.231482 2.571329 15 H 3.451549 4.256257 2.464833 2.234568 2.726799 16 H 2.794135 3.228350 2.325564 2.862495 2.460897 11 12 13 14 15 11 C 0.000000 12 H 1.094666 0.000000 13 H 1.076672 1.849030 0.000000 14 C 1.366708 2.118334 2.145763 0.000000 15 H 2.147358 3.087340 2.523544 1.077519 0.000000 16 H 2.107844 2.401314 3.047811 1.090211 1.830144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522879 0.225455 0.571495 2 1 0 -1.121827 0.277420 1.578969 3 1 0 -2.461829 0.756562 0.477530 4 6 0 -1.137673 -0.728489 -0.331231 5 1 0 -1.545845 -0.539910 -1.308368 6 6 0 0.116730 -1.417578 -0.291482 7 1 0 0.298066 -2.168351 -1.050120 8 6 0 1.138943 -0.953929 0.486902 9 1 0 0.954243 -0.488341 1.447268 10 1 0 2.161380 -1.307052 0.375545 11 6 0 -0.022439 1.476415 -0.322152 12 1 0 -0.511122 1.273167 -1.280365 13 1 0 -0.466657 2.237131 0.296882 14 6 0 1.262194 1.045178 -0.144271 15 1 0 1.881176 1.389529 0.667721 16 1 0 1.803156 0.687534 -1.020634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2935969 4.0566561 2.5388858 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9034866522 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.850223 0.008778 0.010413 0.526247 Ang= 63.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.132942280062 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0063 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 0.006003173 -0.010704493 0.019837534 2 1 0.000518685 0.000392786 0.001242858 3 1 -0.003551825 0.001337569 -0.004028098 4 6 -0.004625171 -0.009917447 -0.011755658 5 1 0.007961428 0.019422630 0.018762341 6 6 0.001472980 0.003345377 -0.000754521 7 1 -0.001516425 0.003425137 0.000762656 8 6 0.001857330 -0.008793817 0.015098039 9 1 0.000291897 -0.003155514 0.000156522 10 1 0.002868106 0.001140408 0.000912926 11 6 -0.006260828 0.003006596 -0.018647817 12 1 -0.000731466 -0.002769736 -0.010447653 13 1 0.002232996 -0.000647374 -0.000933412 14 6 -0.004445694 0.009760527 -0.014472693 15 1 -0.000197138 -0.001507699 0.001757359 16 1 -0.001878047 -0.004334947 0.002509617 ------------------------------------------------------------------- Cartesian Forces: Max 0.019837534 RMS 0.007723297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017748489 RMS 0.006268371 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.70D-03 DEPred=-6.87D-03 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.0182D+00 1.7537D+00 Trust test= 6.84D-01 RLast= 5.85D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00722 0.02138 0.02403 0.02523 Eigenvalues --- 0.02945 0.03145 0.03252 0.03399 0.03474 Eigenvalues --- 0.05010 0.05907 0.12119 0.15014 0.15693 Eigenvalues --- 0.15742 0.15828 0.15957 0.15999 0.16007 Eigenvalues --- 0.16081 0.16089 0.18720 0.27659 0.29012 Eigenvalues --- 0.32231 0.34275 0.35752 0.35778 0.35801 Eigenvalues --- 0.35848 0.35870 0.35977 0.36004 0.42570 Eigenvalues --- 0.47361 0.56839 0.60169 0.66249 1.43443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16386024D-02 EMin= 4.50577505D-03 Quartic linear search produced a step of -0.15411. Iteration 1 RMS(Cart)= 0.10648184 RMS(Int)= 0.02972298 Iteration 2 RMS(Cart)= 0.03774867 RMS(Int)= 0.00224121 Iteration 3 RMS(Cart)= 0.00322094 RMS(Int)= 0.00047526 Iteration 4 RMS(Cart)= 0.00000666 RMS(Int)= 0.00047524 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047524 Iteration 1 RMS(Cart)= 0.00017674 RMS(Int)= 0.00003207 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00003369 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00003409 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05150 -0.00035 -0.00033 0.00175 0.00142 2.05293 R2 2.04626 -0.00093 0.00030 -0.00225 -0.00195 2.04431 R3 2.58645 -0.00325 -0.00381 0.02616 0.02234 2.60878 R4 4.05954 0.01501 0.00000 0.00000 0.00000 4.05954 R5 2.03263 0.01686 0.00902 -0.00001 0.00906 2.04169 R6 2.70564 -0.00407 0.00084 -0.02160 -0.02081 2.68484 R7 3.94527 0.01113 -0.05326 0.48515 0.43247 4.37774 R8 2.04586 0.00351 -0.00175 0.01859 0.01684 2.06271 R9 2.58124 0.00469 -0.00162 0.02797 0.02637 2.60761 R10 2.04684 0.00279 0.00026 0.01113 0.01139 2.05822 R11 2.05492 -0.00266 0.00050 -0.00755 -0.00705 2.04787 R12 3.96842 0.01775 0.00000 0.00000 0.00000 3.96842 R13 2.06862 -0.00192 0.00467 0.02403 0.02875 2.09737 R14 2.03461 0.00226 0.00065 0.00350 0.00416 2.03877 R15 2.58270 0.00680 -0.00146 0.06471 0.06331 2.64601 R16 2.03622 0.00105 0.00182 -0.00128 0.00055 2.03677 R17 2.06020 -0.00117 -0.00175 0.00560 0.00385 2.06405 A1 1.95777 0.00071 -0.00045 0.00578 0.00530 1.96307 A2 2.14299 -0.00056 -0.00059 0.00634 0.00571 2.14870 A3 2.12782 0.00086 0.00301 -0.00692 -0.00393 2.12389 A4 1.94999 0.01523 0.01056 -0.00162 0.00917 1.95916 A5 2.16967 -0.01733 -0.00688 -0.02247 -0.02934 2.14033 A6 2.02870 0.00324 -0.00675 0.03846 0.03159 2.06029 A7 1.52277 0.00691 0.01522 -0.08276 -0.06602 1.45675 A8 2.04998 0.00211 0.00399 0.01423 0.01825 2.06823 A9 2.10379 -0.00601 -0.01198 -0.00949 -0.02163 2.08215 A10 2.10524 0.00425 0.00733 -0.00009 0.00725 2.11249 A11 2.12182 0.00218 0.00774 -0.01644 -0.00998 2.11184 A12 2.13537 -0.00295 -0.00264 -0.02089 -0.02481 2.11057 A13 1.97221 0.00018 -0.00477 0.00897 0.00279 1.97500 A14 2.03788 -0.00048 0.00126 -0.03151 -0.02993 2.00794 A15 2.06571 -0.00123 0.00259 0.02905 0.03193 2.09764 A16 2.13638 0.00315 0.00079 -0.01398 -0.01285 2.12353 A17 1.97604 -0.00536 0.00906 -0.06889 -0.05876 1.91728 A18 2.13791 -0.00166 -0.00032 -0.01819 -0.01854 2.11936 A19 2.05476 0.00705 0.00378 0.03856 0.04230 2.09706 A20 2.01037 -0.00343 -0.00255 -0.03303 -0.03563 1.97474 D1 -3.01167 -0.00341 0.00757 -0.05955 -0.05205 -3.06372 D2 -0.42850 0.00111 0.00030 -0.01925 -0.01887 -0.44737 D3 0.50640 -0.00690 0.00061 -0.07800 -0.07748 0.42892 D4 3.08957 -0.00238 -0.00666 -0.03771 -0.04429 3.04528 D5 1.05598 -0.00412 -0.02362 -0.01612 -0.03797 1.01802 D6 -1.57592 -0.00066 -0.01630 -0.03301 -0.04876 -1.62468 D7 3.11873 -0.00113 -0.00781 0.14600 0.13821 -3.02624 D8 -0.25587 0.00112 -0.00973 0.16811 0.15833 -0.09754 D9 -0.60372 0.00655 -0.01000 0.17547 0.16539 -0.43833 D10 2.30486 0.00881 -0.01192 0.19759 0.18551 2.49037 D11 -0.10252 -0.00680 0.02741 -0.01660 0.01148 -0.09104 D12 0.61893 0.00003 0.00095 0.06148 0.06222 0.68114 D13 -2.89348 -0.00187 0.00110 -0.03107 -0.02969 -2.92316 D14 -2.76308 0.00201 -0.00167 0.08615 0.08420 -2.67889 D15 0.00770 0.00011 -0.00152 -0.00640 -0.00771 -0.00001 D16 -1.86672 -0.00455 -0.01685 -0.14252 -0.15947 -2.02619 D17 1.57863 -0.01004 -0.03773 -0.08376 -0.12170 1.45693 D18 2.89768 0.00482 0.01166 -0.04539 -0.03373 2.86395 D19 0.19601 0.00043 0.00981 -0.00505 0.00475 0.20076 D20 0.07795 -0.00027 -0.01052 0.01946 0.00895 0.08690 D21 -2.62372 -0.00466 -0.01237 0.05980 0.04743 -2.57629 Item Value Threshold Converged? Maximum Force 0.017534 0.000450 NO RMS Force 0.005550 0.000300 NO Maximum Displacement 0.304932 0.001800 NO RMS Displacement 0.101074 0.001200 NO Predicted change in Energy=-8.497044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010885 -0.606183 -1.413305 2 1 0 -1.187384 -1.677639 -1.381485 3 1 0 -0.075750 -0.355239 -1.895849 4 6 0 -1.669050 0.291121 -0.596319 5 1 0 -1.416733 1.315953 -0.827307 6 6 0 -2.951406 0.026940 -0.044671 7 1 0 -3.457767 0.824742 0.501739 8 6 0 -3.625475 -1.117004 -0.420315 9 1 0 -3.096557 -2.058282 -0.563557 10 1 0 -4.674095 -1.249479 -0.181100 11 6 0 -2.469505 -0.318433 -2.963935 12 1 0 -2.222485 0.763000 -2.927699 13 1 0 -1.878376 -0.899066 -3.654875 14 6 0 -3.705879 -0.774436 -2.490625 15 1 0 -4.074759 -1.756552 -2.737709 16 1 0 -4.501465 -0.062524 -2.259901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086362 0.000000 3 H 1.081804 1.802511 0.000000 4 C 1.380508 2.173593 2.155265 0.000000 5 H 2.050052 3.053082 2.394348 1.080417 0.000000 6 C 2.457565 2.793642 3.441267 1.420755 2.151580 7 H 3.420844 3.868214 4.310316 2.165638 2.484647 8 C 2.843070 2.680009 3.918933 2.416897 3.311112 9 H 2.679681 2.111595 3.714920 2.749280 3.778469 10 H 3.918070 3.712331 4.988468 3.402375 4.196360 11 C 2.148215 2.448556 2.621494 2.572527 2.888724 12 H 2.374031 3.069028 2.631282 2.442190 2.316601 13 H 2.421354 2.500390 2.576700 3.288636 3.621403 14 C 2.907218 2.896340 3.702340 2.978671 3.518031 15 H 3.530541 3.191004 4.320241 3.816537 4.489435 16 H 3.632690 3.789901 4.450300 3.303808 3.669890 6 7 8 9 10 6 C 0.000000 7 H 1.091537 0.000000 8 C 1.379886 2.156081 0.000000 9 H 2.153709 3.094697 1.089163 0.000000 10 H 2.148375 2.499623 1.083687 1.813578 0.000000 11 C 2.978862 3.780795 2.905854 3.030195 3.670319 12 H 3.063488 3.645652 3.433624 3.783226 4.195745 13 H 3.878460 4.769006 3.682693 3.519089 4.472801 14 C 2.682187 3.401936 2.100000 2.394394 2.548924 15 H 3.419828 4.187813 2.445648 2.403093 2.674431 16 H 2.705168 3.082726 2.294202 2.972272 2.400017 11 12 13 14 15 11 C 0.000000 12 H 1.109878 0.000000 13 H 1.078872 1.846526 0.000000 14 C 1.400208 2.180643 2.170432 0.000000 15 H 2.167073 3.132915 2.529935 1.077810 0.000000 16 H 2.165644 2.514198 3.086478 1.092250 1.811108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066663 -1.015748 0.596772 2 1 0 -0.840763 -0.584376 1.567890 3 1 0 -2.068255 -1.421547 0.547374 4 6 0 -0.093176 -1.374335 -0.314019 5 1 0 -0.513412 -1.713049 -1.249954 6 6 0 1.192582 -0.770383 -0.338768 7 1 0 1.872298 -1.025577 -1.153823 8 6 0 1.455188 0.293428 0.499940 9 1 0 1.069985 0.313087 1.518522 10 1 0 2.343246 0.900396 0.368331 11 6 0 -1.261975 0.917339 -0.319664 12 1 0 -1.485429 0.389666 -1.270169 13 1 0 -2.122370 1.141827 0.291310 14 6 0 -0.049782 1.600117 -0.161597 15 1 0 0.091273 2.319352 0.628643 16 1 0 0.596391 1.777714 -1.024111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2525858 4.0153977 2.5343201 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3605387926 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898382 0.000039 -0.010586 -0.439088 Ang= 52.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.126199431468 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0060 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 -0.003660539 -0.005658727 0.004505313 2 1 0.001431165 0.001105677 0.002674676 3 1 -0.002018607 0.001209444 -0.001693444 4 6 -0.006503037 -0.006130572 -0.015910288 5 1 0.006412391 0.012275128 0.018601096 6 6 0.005453119 0.001411382 -0.001622284 7 1 0.000557320 -0.001041426 -0.002191791 8 6 0.002836404 -0.002389416 0.007270021 9 1 -0.001687633 0.001831279 -0.004334051 10 1 0.000655353 -0.000251597 0.000316827 11 6 -0.017142364 0.001188661 0.007020508 12 1 -0.005930100 -0.012468416 -0.006601527 13 1 0.000947698 -0.000625122 0.002899143 14 6 0.013081368 0.013158640 -0.010153934 15 1 0.001943948 -0.001723532 0.000720732 16 1 0.003623515 -0.001891403 -0.001500996 ------------------------------------------------------------------- Cartesian Forces: Max 0.018601096 RMS 0.006692922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022565669 RMS 0.004770510 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.74D-03 DEPred=-8.50D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.9494D+00 1.8675D+00 Trust test= 7.94D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.01017 0.02123 0.02239 0.02433 Eigenvalues --- 0.02979 0.03104 0.03310 0.03357 0.03525 Eigenvalues --- 0.04892 0.06947 0.11475 0.15159 0.15271 Eigenvalues --- 0.15721 0.15791 0.15953 0.15999 0.16023 Eigenvalues --- 0.16039 0.16703 0.18484 0.26847 0.29344 Eigenvalues --- 0.31643 0.34409 0.35746 0.35774 0.35795 Eigenvalues --- 0.35852 0.35917 0.35979 0.36317 0.38209 Eigenvalues --- 0.49019 0.57639 0.59078 0.69975 1.44833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.39613970D-03 EMin= 5.16997194D-03 Quartic linear search produced a step of 0.10895. Iteration 1 RMS(Cart)= 0.06499725 RMS(Int)= 0.01884213 Iteration 2 RMS(Cart)= 0.02518837 RMS(Int)= 0.00095881 Iteration 3 RMS(Cart)= 0.00031078 RMS(Int)= 0.00093931 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00093931 Iteration 1 RMS(Cart)= 0.00020133 RMS(Int)= 0.00003769 Iteration 2 RMS(Cart)= 0.00002461 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05293 -0.00124 0.00016 -0.00266 -0.00251 2.05042 R2 2.04431 -0.00071 -0.00021 -0.00348 -0.00369 2.04063 R3 2.60878 -0.00313 0.00243 0.00693 0.00935 2.61813 R4 4.05954 -0.00204 0.00000 0.00000 0.00000 4.05954 R5 2.04169 0.00728 0.00099 0.01995 0.02087 2.06256 R6 2.68484 -0.00795 -0.00227 -0.01832 -0.02074 2.66409 R7 4.37774 0.00869 0.04712 0.29625 0.34377 4.72151 R8 2.06271 -0.00212 0.00184 0.00233 0.00417 2.06687 R9 2.60761 -0.00079 0.00287 0.01486 0.01778 2.62539 R10 2.05822 -0.00183 0.00124 -0.00035 0.00089 2.05911 R11 2.04787 -0.00053 -0.00077 -0.00745 -0.00822 2.03965 R12 3.96842 0.00200 0.00000 0.00000 0.00000 3.96842 R13 2.09737 -0.01003 0.00313 -0.03524 -0.03206 2.06531 R14 2.03877 -0.00100 0.00045 -0.00212 -0.00167 2.03710 R15 2.64601 -0.02257 0.00690 -0.02870 -0.02165 2.62436 R16 2.03677 0.00074 0.00006 -0.00043 -0.00037 2.03639 R17 2.06405 -0.00419 0.00042 -0.01091 -0.01049 2.05356 A1 1.96307 0.00106 0.00058 0.00910 0.00965 1.97272 A2 2.14870 -0.00130 0.00062 -0.00514 -0.00454 2.14416 A3 2.12389 0.00011 -0.00043 -0.00090 -0.00135 2.12253 A4 1.95916 0.00853 0.00100 0.08355 0.08271 2.04187 A5 2.14033 -0.00758 -0.00320 -0.03299 -0.03928 2.10105 A6 2.06029 0.00097 0.00344 0.01004 0.01090 2.07119 A7 1.45675 -0.00537 -0.00719 -0.08217 -0.08897 1.36778 A8 2.06823 0.00094 0.00199 -0.00426 -0.00209 2.06614 A9 2.08215 -0.00120 -0.00236 0.01991 0.01716 2.09932 A10 2.11249 0.00034 0.00079 -0.01710 -0.01617 2.09632 A11 2.11184 0.00275 -0.00109 0.01409 0.01285 2.12469 A12 2.11057 -0.00050 -0.00270 -0.01211 -0.01496 2.09560 A13 1.97500 -0.00075 0.00030 0.00611 0.00625 1.98125 A14 2.00794 0.00243 -0.00326 0.01217 0.00843 2.01637 A15 2.09764 -0.00265 0.00348 -0.00815 -0.00507 2.09257 A16 2.12353 0.00044 -0.00140 0.01387 0.01209 2.13563 A17 1.91728 -0.00224 -0.00640 -0.07013 -0.07616 1.84111 A18 2.11936 -0.00131 -0.00202 -0.01098 -0.01302 2.10635 A19 2.09706 -0.00056 0.00461 0.00781 0.01240 2.10946 A20 1.97474 0.00198 -0.00388 0.00914 0.00524 1.97998 D1 -3.06372 -0.00479 -0.00567 -0.14921 -0.15532 3.06414 D2 -0.44737 -0.00024 -0.00206 -0.02421 -0.02582 -0.47319 D3 0.42892 -0.00455 -0.00844 -0.16194 -0.17082 0.25810 D4 3.04528 0.00000 -0.00483 -0.03694 -0.04133 3.00395 D5 1.01802 -0.00056 -0.00414 0.02719 0.02750 1.04552 D6 -1.62468 -0.00191 -0.00531 -0.07590 -0.08265 -1.70733 D7 -3.02624 -0.00404 0.01506 -0.06687 -0.05054 -3.07678 D8 -0.09754 -0.00361 0.01725 -0.07655 -0.05823 -0.15577 D9 -0.43833 0.00265 0.01802 0.08428 0.10087 -0.33746 D10 2.49037 0.00308 0.02021 0.07460 0.09318 2.58355 D11 -0.09104 0.00873 0.00125 0.01478 0.01665 -0.07439 D12 0.68114 -0.00422 0.00678 -0.04039 -0.03355 0.64760 D13 -2.92316 -0.00060 -0.00323 -0.01825 -0.02136 -2.94452 D14 -2.67889 -0.00371 0.00917 -0.04856 -0.03951 -2.71840 D15 -0.00001 -0.00009 -0.00084 -0.02642 -0.02733 -0.02733 D16 -2.02619 0.00605 -0.01737 0.07196 0.05431 -1.97188 D17 1.45693 0.00527 -0.01326 0.01453 0.00075 1.45768 D18 2.86395 0.00204 -0.00367 0.04006 0.03657 2.90052 D19 0.20076 0.00125 0.00052 0.02301 0.02371 0.22447 D20 0.08690 0.00087 0.00098 -0.02050 -0.01971 0.06719 D21 -2.57629 0.00007 0.00517 -0.03755 -0.03257 -2.60886 Item Value Threshold Converged? Maximum Force 0.022509 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.189953 0.001800 NO RMS Displacement 0.067069 0.001200 NO Predicted change in Energy=-5.735348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039751 -0.619725 -1.416149 2 1 0 -1.192578 -1.689306 -1.316444 3 1 0 -0.141967 -0.370354 -1.961932 4 6 0 -1.685158 0.309458 -0.616426 5 1 0 -1.405168 1.356108 -0.748391 6 6 0 -2.940511 0.011586 -0.048242 7 1 0 -3.449038 0.790786 0.526668 8 6 0 -3.627680 -1.134268 -0.428974 9 1 0 -3.109835 -2.069141 -0.641451 10 1 0 -4.657813 -1.269371 -0.136496 11 6 0 -2.468590 -0.301321 -2.988366 12 1 0 -2.240424 0.766768 -3.028218 13 1 0 -1.838673 -0.933815 -3.592697 14 6 0 -3.691451 -0.729721 -2.488653 15 1 0 -4.023683 -1.743264 -2.642284 16 1 0 -4.505248 -0.027501 -2.328860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085035 0.000000 3 H 1.079852 1.805567 0.000000 4 C 1.385456 2.174331 2.157306 0.000000 5 H 2.117392 3.105226 2.459478 1.091461 0.000000 6 C 2.425410 2.748934 3.411736 1.409778 2.157598 7 H 3.401285 3.826163 4.298616 2.156296 2.474423 8 C 2.817205 2.650545 3.883777 2.427524 3.353142 9 H 2.643144 2.067792 3.665759 2.772735 3.827487 10 H 3.892291 3.684627 4.953112 3.399958 4.224602 11 C 2.148215 2.519927 2.543915 2.571559 2.982520 12 H 2.441873 3.171821 2.614103 2.516782 2.498517 13 H 2.339719 2.483854 2.419853 3.229161 3.677194 14 C 2.862494 2.922198 3.606302 2.934337 3.550533 15 H 3.416079 3.126646 4.173185 3.713013 4.477674 16 H 3.632277 3.841921 4.392084 3.316455 3.744696 6 7 8 9 10 6 C 0.000000 7 H 1.093743 0.000000 8 C 1.389294 2.156618 0.000000 9 H 2.170251 3.107852 1.089632 0.000000 10 H 2.144240 2.478946 1.079338 1.814070 0.000000 11 C 2.994153 3.809126 2.930491 3.007390 3.723302 12 H 3.152885 3.754802 3.506349 3.807219 4.283887 13 H 3.830273 4.747283 3.640037 3.408030 4.472748 14 C 2.658769 3.385685 2.100000 2.354672 2.599562 15 H 3.313882 4.098035 2.329471 2.223657 2.627864 16 H 2.766071 3.152651 2.367408 2.993797 2.524278 11 12 13 14 15 11 C 0.000000 12 H 1.092915 0.000000 13 H 1.077989 1.836307 0.000000 14 C 1.388750 2.153158 2.166415 0.000000 15 H 2.148787 3.103098 2.516498 1.077613 0.000000 16 H 2.158217 2.499878 3.086958 1.086698 1.809416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705990 -1.252418 0.617454 2 1 0 -0.545690 -0.824214 1.601449 3 1 0 -1.590670 -1.869338 0.564239 4 6 0 0.292349 -1.330318 -0.340011 5 1 0 0.047442 -1.846165 -1.270177 6 6 0 1.353917 -0.402662 -0.340309 7 1 0 2.090729 -0.456006 -1.146868 8 6 0 1.316550 0.705021 0.497414 9 1 0 0.902035 0.648970 1.503562 10 1 0 2.031061 1.503879 0.369860 11 6 0 -1.494865 0.518402 -0.308126 12 1 0 -1.634342 0.001566 -1.260958 13 1 0 -2.311797 0.433996 0.390127 14 6 0 -0.508625 1.488305 -0.184642 15 1 0 -0.497714 2.157036 0.660302 16 1 0 -0.011063 1.892295 -1.062216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2932493 4.0038339 2.5641007 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5420851322 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989393 0.000572 -0.006711 -0.145107 Ang= 16.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.121146870550 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0058 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 -0.002573280 0.008915454 0.003798731 2 1 -0.000787694 0.001737695 0.000006234 3 1 0.001136231 0.000515972 0.000623814 4 6 0.005665316 -0.007106015 -0.012943565 5 1 0.004194195 0.000645937 0.012010217 6 6 -0.008681891 -0.003941733 0.000855960 7 1 0.000463765 -0.001657262 -0.002042277 8 6 0.010646449 0.007848352 0.009281280 9 1 -0.001526316 0.002541256 -0.001290789 10 1 -0.001398526 -0.000506891 -0.001168736 11 6 -0.009211227 -0.003332002 0.008930385 12 1 -0.001829541 -0.005195042 -0.004480597 13 1 -0.000502675 -0.000443262 -0.000717004 14 6 0.002556985 0.002669254 -0.011502940 15 1 -0.001009429 -0.002432699 -0.003117351 16 1 0.002857640 -0.000259014 0.001756639 ------------------------------------------------------------------- Cartesian Forces: Max 0.012943565 RMS 0.005190999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022861476 RMS 0.005536827 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.05D-03 DEPred=-5.74D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.1408D+00 1.4807D+00 Trust test= 8.81D-01 RLast= 4.94D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.00645 0.02123 0.02323 0.02510 Eigenvalues --- 0.02952 0.03138 0.03328 0.03487 0.03658 Eigenvalues --- 0.04341 0.08075 0.12537 0.15135 0.15366 Eigenvalues --- 0.15758 0.15817 0.15989 0.16011 0.16037 Eigenvalues --- 0.16205 0.17101 0.18337 0.27821 0.29180 Eigenvalues --- 0.32330 0.34427 0.35617 0.35784 0.35844 Eigenvalues --- 0.35873 0.35941 0.35981 0.36022 0.42355 Eigenvalues --- 0.52113 0.56279 0.58830 0.76338 1.45056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.04131296D-03 EMin= 5.08741914D-03 Quartic linear search produced a step of 0.08562. Iteration 1 RMS(Cart)= 0.07614943 RMS(Int)= 0.02721005 Iteration 2 RMS(Cart)= 0.04102892 RMS(Int)= 0.00143154 Iteration 3 RMS(Cart)= 0.00108056 RMS(Int)= 0.00132000 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00131999 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00131999 Iteration 1 RMS(Cart)= 0.00079525 RMS(Int)= 0.00014850 Iteration 2 RMS(Cart)= 0.00010170 RMS(Int)= 0.00015658 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00015871 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00015900 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00160 -0.00021 -0.00584 -0.00606 2.04436 R2 2.04063 0.00075 -0.00032 -0.00206 -0.00237 2.03825 R3 2.61813 -0.01107 0.00080 -0.01087 -0.00983 2.60831 R4 4.05954 0.00101 0.00000 0.00000 0.00000 4.05954 R5 2.06256 -0.01008 0.00179 -0.01981 -0.01736 2.04520 R6 2.66409 0.00055 -0.00178 -0.03381 -0.03507 2.62902 R7 4.72151 0.00933 0.02943 0.38298 0.41092 5.13243 R8 2.06687 -0.00247 0.00036 -0.00067 -0.00031 2.06657 R9 2.62539 -0.01346 0.00152 -0.01457 -0.01336 2.61202 R10 2.05911 -0.00265 0.00008 -0.00657 -0.00649 2.05261 R11 2.03965 0.00108 -0.00070 -0.00398 -0.00469 2.03497 R12 3.96842 0.00308 0.00000 0.00000 0.00000 3.96842 R13 2.06531 0.00535 -0.00274 -0.01912 -0.02222 2.04309 R14 2.03710 0.00037 -0.00014 -0.00100 -0.00115 2.03596 R15 2.62436 -0.00731 -0.00185 -0.02360 -0.02590 2.59845 R16 2.03639 0.00304 -0.00003 0.00390 0.00387 2.04026 R17 2.05356 -0.00205 -0.00090 -0.00979 -0.01069 2.04288 A1 1.97272 0.00097 0.00083 0.01321 0.01401 1.98673 A2 2.14416 -0.00071 -0.00039 -0.00938 -0.00979 2.13437 A3 2.12253 -0.00044 -0.00012 -0.00675 -0.00689 2.11565 A4 2.04187 -0.00547 0.00708 0.01916 0.02585 2.06772 A5 2.10105 0.00719 -0.00336 -0.01676 -0.02254 2.07851 A6 2.07119 -0.00193 0.00093 0.03208 0.02975 2.10095 A7 1.36778 -0.01710 -0.00762 -0.16701 -0.17455 1.19323 A8 2.06614 0.00211 -0.00018 0.01191 0.01102 2.07716 A9 2.09932 -0.00346 0.00147 -0.00984 -0.00695 2.09236 A10 2.09632 0.00119 -0.00138 -0.00130 -0.00322 2.09310 A11 2.12469 0.00036 0.00110 -0.00092 -0.00026 2.12443 A12 2.09560 0.00147 -0.00128 0.00849 0.00677 2.10238 A13 1.98125 -0.00069 0.00054 0.01332 0.01338 1.99464 A14 2.01637 -0.00233 0.00072 -0.00883 -0.00895 2.00741 A15 2.09257 0.00485 -0.00043 0.00189 0.00042 2.09300 A16 2.13563 -0.00420 0.00104 -0.01451 -0.01472 2.12091 A17 1.84111 0.02286 -0.00652 0.03550 0.02794 1.86905 A18 2.10635 -0.00118 -0.00111 -0.01145 -0.01263 2.09372 A19 2.10946 -0.00053 0.00106 0.00335 0.00435 2.11381 A20 1.97998 0.00140 0.00045 0.01708 0.01746 1.99744 D1 3.06414 0.00101 -0.01330 -0.10955 -0.12236 2.94179 D2 -0.47319 -0.00011 -0.00221 -0.00774 -0.01044 -0.48362 D3 0.25810 0.00153 -0.01463 -0.10111 -0.11525 0.14285 D4 3.00395 0.00041 -0.00354 0.00070 -0.00333 3.00062 D5 1.04552 -0.00028 0.00235 0.05859 0.05688 1.10239 D6 -1.70733 -0.00134 -0.00708 -0.03001 -0.04428 -1.75161 D7 -3.07678 0.00140 -0.00433 0.05766 0.05388 -3.02291 D8 -0.15577 0.00079 -0.00499 0.06146 0.05783 -0.09794 D9 -0.33746 -0.00047 0.00864 0.15803 0.16680 -0.17066 D10 2.58355 -0.00109 0.00798 0.16183 0.17075 2.75431 D11 -0.07439 0.00395 0.00143 -0.04590 -0.04667 -0.12106 D12 0.64760 -0.00142 -0.00287 -0.04349 -0.04683 0.60077 D13 -2.94452 0.00141 -0.00183 0.01444 0.01229 -2.93224 D14 -2.71840 -0.00194 -0.00338 -0.03798 -0.04104 -2.75944 D15 -0.02733 0.00088 -0.00234 0.01994 0.01807 -0.00926 D16 -1.97188 0.00223 0.00465 -0.00974 -0.00394 -1.97582 D17 1.45768 0.00914 0.00006 0.07067 0.07295 1.53063 D18 2.90052 -0.00585 0.00313 -0.05921 -0.05645 2.84407 D19 0.22447 -0.00544 0.00203 -0.08614 -0.08450 0.13998 D20 0.06719 0.00108 -0.00169 0.02565 0.02434 0.09153 D21 -2.60886 0.00150 -0.00279 -0.00128 -0.00371 -2.61257 Item Value Threshold Converged? Maximum Force 0.022695 0.000450 NO RMS Force 0.005618 0.000300 NO Maximum Displacement 0.355687 0.001800 NO RMS Displacement 0.092349 0.001200 NO Predicted change in Energy=-5.902022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046936 -0.575558 -1.406021 2 1 0 -1.243355 -1.637382 -1.340438 3 1 0 -0.138316 -0.332224 -1.933815 4 6 0 -1.657417 0.340068 -0.572923 5 1 0 -1.283410 1.355583 -0.560169 6 6 0 -2.911633 0.045656 -0.047798 7 1 0 -3.443122 0.814993 0.519261 8 6 0 -3.577753 -1.095339 -0.453943 9 1 0 -3.046430 -2.011429 -0.695394 10 1 0 -4.616625 -1.237420 -0.208629 11 6 0 -2.509848 -0.370714 -2.965750 12 1 0 -2.273674 0.683826 -2.998322 13 1 0 -1.901296 -0.993695 -3.600029 14 6 0 -3.744772 -0.783660 -2.523958 15 1 0 -4.088495 -1.783788 -2.741368 16 1 0 -4.534484 -0.071999 -2.327619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.078596 1.810151 0.000000 4 C 1.380257 2.161212 2.147481 0.000000 5 H 2.121483 3.093262 2.459032 1.082274 0.000000 6 C 2.389094 2.699387 3.375077 1.391220 2.151638 7 H 3.373730 3.783068 4.272639 2.146431 2.474220 8 C 2.753481 2.555210 3.821269 2.400466 3.358915 9 H 2.562166 1.951172 3.579182 2.733842 3.803064 10 H 3.822890 3.580491 4.883739 3.373143 4.237638 11 C 2.148215 2.418697 2.586607 2.637701 3.204851 12 H 2.371994 3.032844 2.593316 2.525965 2.715965 13 H 2.391326 2.439871 2.514342 3.316892 3.891226 14 C 2.927696 2.895971 3.682199 3.070236 3.806722 15 H 3.534693 3.174723 4.285219 3.888837 4.741496 16 H 3.642239 3.775776 4.421436 3.395036 3.966277 6 7 8 9 10 6 C 0.000000 7 H 1.093580 0.000000 8 C 1.382222 2.148167 0.000000 9 H 2.160822 3.101840 1.086197 0.000000 10 H 2.139895 2.473729 1.076858 1.817015 0.000000 11 C 2.974767 3.797658 2.823946 2.852083 3.576507 12 H 3.085424 3.709205 3.367479 3.628364 4.118615 13 H 3.836584 4.755748 3.566328 3.283903 4.351323 14 C 2.741031 3.450778 2.100000 2.310571 2.515308 15 H 3.462252 4.219226 2.442771 2.307320 2.644278 16 H 2.800905 3.175303 2.339491 2.939361 2.419725 11 12 13 14 15 11 C 0.000000 12 H 1.081154 0.000000 13 H 1.077382 1.820658 0.000000 14 C 1.375042 2.131353 2.144865 0.000000 15 H 2.130552 3.073877 2.478989 1.079661 0.000000 16 H 2.143733 2.476364 3.066306 1.081044 1.816677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767391 -1.221338 0.574186 2 1 0 0.383244 -0.889136 1.529396 3 1 0 0.916073 -2.287785 0.511299 4 6 0 1.378649 -0.360187 -0.314572 5 1 0 1.905077 -0.780913 -1.161437 6 6 0 1.026693 0.985727 -0.302967 7 1 0 1.426032 1.645078 -1.078661 8 6 0 -0.004084 1.421042 0.508537 9 1 0 -0.193653 0.974153 1.480224 10 1 0 -0.412771 2.410090 0.388613 11 6 0 -1.177173 -1.012292 -0.314519 12 1 0 -0.748073 -1.355521 -1.245627 13 1 0 -1.542417 -1.791680 0.333480 14 6 0 -1.621051 0.284140 -0.200596 15 1 0 -2.287052 0.557295 0.604076 16 1 0 -1.669009 0.935865 -1.061764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890042 3.8735552 2.5299025 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7333200983 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.858960 -0.004467 0.015126 -0.511799 Ang= -61.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.116934594807 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0056 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 0.002668993 0.003767690 -0.002039551 2 1 0.000864881 -0.001419428 0.000031086 3 1 0.001231730 -0.000211761 -0.000747125 4 6 0.017250776 -0.002428794 -0.012309243 5 1 0.002937805 0.003695319 0.007371838 6 6 -0.021758621 0.000030791 0.007768169 7 1 0.000517483 -0.001253356 -0.000470180 8 6 -0.002145868 -0.000531072 0.003204604 9 1 -0.000667435 -0.000728141 0.000857017 10 1 -0.002266770 -0.002009554 0.002298891 11 6 0.002147270 0.002050743 -0.004585207 12 1 0.000159077 0.001847247 -0.004380137 13 1 0.002549932 -0.001584555 0.000455784 14 6 -0.000575202 -0.000028820 0.000344696 15 1 -0.001891122 -0.001932536 0.001345409 16 1 -0.001022928 0.000736230 0.000853951 ------------------------------------------------------------------- Cartesian Forces: Max 0.021758621 RMS 0.005005711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028750422 RMS 0.005109783 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.21D-03 DEPred=-5.90D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 3.1408D+00 1.7142D+00 Trust test= 7.14D-01 RLast= 5.71D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00700 0.02108 0.02264 0.02505 Eigenvalues --- 0.02986 0.03193 0.03322 0.03436 0.03852 Eigenvalues --- 0.04281 0.07959 0.12042 0.15275 0.15567 Eigenvalues --- 0.15694 0.15807 0.15971 0.16007 0.16032 Eigenvalues --- 0.16218 0.18027 0.20084 0.27463 0.28167 Eigenvalues --- 0.34158 0.34740 0.35710 0.35799 0.35817 Eigenvalues --- 0.35885 0.35924 0.35980 0.36207 0.41107 Eigenvalues --- 0.55071 0.58787 0.61481 0.81601 1.45532 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31797210D-03 EMin= 4.87530479D-03 Quartic linear search produced a step of -0.08132. Iteration 1 RMS(Cart)= 0.09765005 RMS(Int)= 0.02311722 Iteration 2 RMS(Cart)= 0.03339373 RMS(Int)= 0.00097333 Iteration 3 RMS(Cart)= 0.00050866 RMS(Int)= 0.00091941 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00091941 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091941 Iteration 1 RMS(Cart)= 0.00049065 RMS(Int)= 0.00009379 Iteration 2 RMS(Cart)= 0.00006138 RMS(Int)= 0.00009876 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00010005 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00010022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04436 0.00124 0.00049 -0.00010 0.00039 2.04475 R2 2.03825 0.00136 0.00019 0.00198 0.00217 2.04042 R3 2.60831 0.00218 0.00080 0.00388 0.00500 2.61330 R4 4.05954 -0.00241 0.00000 0.00000 0.00000 4.05954 R5 2.04520 0.00529 0.00141 -0.00934 -0.00722 2.03798 R6 2.62902 0.02875 0.00285 0.03936 0.04232 2.67134 R7 5.13243 0.00383 -0.03341 0.41858 0.38340 5.51583 R8 2.06657 -0.00138 0.00003 -0.00330 -0.00328 2.06329 R9 2.61202 0.00395 0.00109 0.00220 0.00323 2.61525 R10 2.05261 0.00010 0.00053 -0.00365 -0.00313 2.04949 R11 2.03497 0.00298 0.00038 0.00451 0.00489 2.03986 R12 3.96842 0.00327 0.00000 0.00000 0.00000 3.96842 R13 2.04309 0.00102 0.00181 -0.00527 -0.00381 2.03928 R14 2.03596 0.00209 0.00009 0.00347 0.00356 2.03952 R15 2.59845 0.00527 0.00211 0.00146 0.00347 2.60192 R16 2.04026 0.00212 -0.00031 0.00599 0.00567 2.04594 R17 2.04288 0.00139 0.00087 -0.00085 0.00002 2.04290 A1 1.98673 -0.00093 -0.00114 0.00145 0.00008 1.98681 A2 2.13437 0.00067 0.00080 -0.00397 -0.00339 2.13098 A3 2.11565 0.00015 0.00056 -0.00871 -0.00837 2.10727 A4 2.06772 -0.00477 -0.00210 -0.01611 -0.01697 2.05074 A5 2.07851 0.01132 0.00183 0.03796 0.03911 2.11762 A6 2.10095 -0.00590 -0.00242 -0.01105 -0.01427 2.08667 A7 1.19323 0.00147 0.01419 -0.09775 -0.08714 1.10609 A8 2.07716 -0.00448 -0.00090 -0.00526 -0.00640 2.07076 A9 2.09236 0.00999 0.00057 0.03530 0.03605 2.12841 A10 2.09310 -0.00496 0.00026 -0.02492 -0.02491 2.06818 A11 2.12443 0.00033 0.00002 -0.01006 -0.01005 2.11438 A12 2.10238 0.00017 -0.00055 0.00361 0.00305 2.10542 A13 1.99464 -0.00125 -0.00109 0.00212 0.00102 1.99566 A14 2.00741 0.00076 0.00073 0.00027 0.00085 2.00827 A15 2.09300 -0.00178 -0.00003 0.00750 0.00723 2.10022 A16 2.12091 0.00261 0.00120 0.00359 0.00457 2.12548 A17 1.86905 -0.00942 -0.00227 -0.03784 -0.04326 1.82579 A18 2.09372 0.00269 0.00103 0.00707 0.00801 2.10173 A19 2.11381 -0.00059 -0.00035 -0.01551 -0.01594 2.09787 A20 1.99744 -0.00131 -0.00142 0.00006 -0.00145 1.99599 D1 2.94179 -0.00133 0.00995 -0.07459 -0.06431 2.87748 D2 -0.48362 0.00018 0.00085 -0.03494 -0.03436 -0.51798 D3 0.14285 -0.00074 0.00937 -0.03470 -0.02506 0.11779 D4 3.00062 0.00077 0.00027 0.00496 0.00489 3.00551 D5 1.10239 0.00314 -0.00463 -0.05147 -0.05995 1.04245 D6 -1.75161 -0.00127 0.00360 -0.09984 -0.09834 -1.84995 D7 -3.02291 -0.00096 -0.00438 0.02484 0.02057 -3.00234 D8 -0.09794 0.00124 -0.00470 0.04828 0.04403 -0.05392 D9 -0.17066 0.00084 -0.01356 0.06464 0.05092 -0.11974 D10 2.75431 0.00304 -0.01389 0.08808 0.07438 2.82868 D11 -0.12106 -0.00024 0.00380 0.09849 0.10028 -0.02077 D12 0.60077 -0.00040 0.00381 -0.01892 -0.01511 0.58566 D13 -2.93224 -0.00296 -0.00100 -0.03159 -0.03258 -2.96482 D14 -2.75944 0.00190 0.00334 0.00728 0.01061 -2.74883 D15 -0.00926 -0.00065 -0.00147 -0.00539 -0.00686 -0.01613 D16 -1.97582 -0.00132 0.00032 -0.05740 -0.05686 -2.03268 D17 1.53063 -0.00641 -0.00593 -0.09022 -0.09571 1.43492 D18 2.84407 0.00358 0.00459 0.00065 0.00518 2.84925 D19 0.13998 0.00177 0.00687 0.02282 0.02960 0.16958 D20 0.09153 -0.00137 -0.00198 -0.03372 -0.03560 0.05593 D21 -2.61257 -0.00319 0.00030 -0.01154 -0.01118 -2.62375 Item Value Threshold Converged? Maximum Force 0.028675 0.000450 NO RMS Force 0.005169 0.000300 NO Maximum Displacement 0.315785 0.001800 NO RMS Displacement 0.109785 0.001200 NO Predicted change in Energy=-3.297446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014025 -0.488884 -1.449868 2 1 0 -1.164363 -1.560416 -1.454376 3 1 0 -0.101155 -0.174311 -1.933147 4 6 0 -1.659487 0.339887 -0.550461 5 1 0 -1.281002 1.343458 -0.437953 6 6 0 -2.934503 0.013545 -0.034576 7 1 0 -3.461539 0.756661 0.567205 8 6 0 -3.625450 -1.112161 -0.447666 9 1 0 -3.102949 -2.023328 -0.717849 10 1 0 -4.657691 -1.257586 -0.167420 11 6 0 -2.498369 -0.449711 -3.002290 12 1 0 -2.186389 0.578207 -3.105231 13 1 0 -1.927511 -1.160802 -3.579601 14 6 0 -3.749480 -0.750984 -2.512652 15 1 0 -4.170806 -1.738087 -2.655031 16 1 0 -4.482848 0.031432 -2.375997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082036 0.000000 3 H 1.079744 1.811331 0.000000 4 C 1.382901 2.161796 2.145838 0.000000 5 H 2.110148 3.078832 2.435420 1.078454 0.000000 6 C 2.437975 2.761626 3.415805 1.413613 2.159964 7 H 3.407387 3.838313 4.290763 2.161080 2.471723 8 C 2.865733 2.696544 3.937877 2.446227 3.395085 9 H 2.693320 2.124824 3.729153 2.774237 3.838370 10 H 3.938512 3.735144 5.005327 3.418752 4.270907 11 C 2.148215 2.325785 2.639233 2.708995 3.357568 12 H 2.292019 2.888524 2.507642 2.619403 2.918854 13 H 2.412819 2.293179 2.649444 3.391105 4.069305 14 C 2.946340 2.908256 3.738803 3.067289 3.845054 15 H 3.602526 3.242197 4.419114 3.879937 4.770987 16 H 3.627834 3.794168 4.408819 3.376254 3.966011 6 7 8 9 10 6 C 0.000000 7 H 1.091846 0.000000 8 C 1.383932 2.132915 0.000000 9 H 2.155015 3.083551 1.084542 0.000000 10 H 2.145413 2.455126 1.079447 1.818394 0.000000 11 C 3.035151 3.889000 2.869714 2.839095 3.654014 12 H 3.210520 3.891611 3.462787 3.647967 4.255374 13 H 3.867858 4.819326 3.562918 3.211734 4.371068 14 C 2.718373 3.441137 2.100000 2.293072 2.565464 15 H 3.385770 4.136378 2.358316 2.230326 2.579950 16 H 2.807123 3.198666 2.400291 2.979197 2.563191 11 12 13 14 15 11 C 0.000000 12 H 1.079140 0.000000 13 H 1.079267 1.821043 0.000000 14 C 1.376876 2.135685 2.150791 0.000000 15 H 2.139520 3.083149 2.494085 1.082663 0.000000 16 H 2.135860 2.470723 3.065915 1.081055 1.818358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781394 -1.281047 0.508491 2 1 0 0.351078 -1.024546 1.467573 3 1 0 0.995327 -2.333128 0.393572 4 6 0 1.404777 -0.341439 -0.292099 5 1 0 2.019643 -0.704943 -1.100101 6 6 0 1.018386 1.018111 -0.267026 7 1 0 1.445419 1.697371 -1.007550 8 6 0 -0.037852 1.465088 0.507467 9 1 0 -0.262975 1.009615 1.465640 10 1 0 -0.419468 2.468085 0.390963 11 6 0 -1.212321 -1.040027 -0.254293 12 1 0 -0.793276 -1.482893 -1.144695 13 1 0 -1.586434 -1.743515 0.473691 14 6 0 -1.598272 0.281644 -0.250525 15 1 0 -2.254076 0.659025 0.523855 16 1 0 -1.631910 0.840949 -1.175039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3510512 3.8811060 2.4402963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9997045736 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000711 0.003984 -0.002810 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114836073582 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0055 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 -0.003532243 0.000590711 0.010971913 2 1 0.001024876 -0.001345191 0.000964959 3 1 -0.000602909 0.000025655 -0.002051256 4 6 0.001508268 -0.009568345 -0.010647324 5 1 0.001297364 0.005617410 0.006657865 6 6 -0.006283217 -0.002244298 -0.000758871 7 1 0.001715370 0.000936666 -0.000627440 8 6 0.008964475 0.004897384 0.004432669 9 1 -0.000458193 -0.001414182 0.000737960 10 1 -0.000838997 -0.000627213 -0.000140739 11 6 -0.001374640 0.002478265 -0.001951228 12 1 -0.001068965 0.002830791 -0.005944094 13 1 0.001367735 -0.001080329 0.001434599 14 6 0.000326890 -0.001189937 -0.006065193 15 1 -0.001340799 -0.000335123 -0.000783917 16 1 -0.000705017 0.000427735 0.003770099 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971913 RMS 0.003874738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009902513 RMS 0.003477564 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.10D-03 DEPred=-3.30D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 3.1408D+00 1.4038D+00 Trust test= 6.36D-01 RLast= 4.68D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00819 0.02073 0.02235 0.02400 Eigenvalues --- 0.03006 0.03306 0.03367 0.03499 0.04116 Eigenvalues --- 0.04415 0.08656 0.11412 0.15291 0.15457 Eigenvalues --- 0.15702 0.15896 0.15960 0.16008 0.16072 Eigenvalues --- 0.16218 0.17812 0.19187 0.27819 0.29255 Eigenvalues --- 0.32350 0.34506 0.35668 0.35802 0.35816 Eigenvalues --- 0.35894 0.35914 0.35986 0.36050 0.44392 Eigenvalues --- 0.51189 0.58156 0.65054 0.80413 1.44545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41679379D-03 EMin= 5.61018904D-03 Quartic linear search produced a step of -0.18255. Iteration 1 RMS(Cart)= 0.12468798 RMS(Int)= 0.00758495 Iteration 2 RMS(Cart)= 0.01300443 RMS(Int)= 0.00191182 Iteration 3 RMS(Cart)= 0.00029057 RMS(Int)= 0.00191091 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00191091 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00191091 Iteration 1 RMS(Cart)= 0.00112179 RMS(Int)= 0.00018920 Iteration 2 RMS(Cart)= 0.00012991 RMS(Int)= 0.00019878 Iteration 3 RMS(Cart)= 0.00001537 RMS(Int)= 0.00020112 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00020141 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04475 0.00119 -0.00007 0.00278 0.00271 2.04746 R2 2.04042 0.00042 -0.00040 0.00329 0.00289 2.04331 R3 2.61330 -0.00695 -0.00091 -0.00667 -0.00801 2.60529 R4 4.05954 0.00359 0.00000 0.00000 0.00000 4.05954 R5 2.03798 0.00821 0.00132 0.03172 0.03198 2.06996 R6 2.67134 -0.00359 -0.00773 0.03635 0.02774 2.69909 R7 5.51583 0.00119 -0.06999 0.19313 0.12446 5.64030 R8 2.06329 -0.00054 0.00060 -0.00322 -0.00262 2.06067 R9 2.61525 -0.00672 -0.00059 -0.00294 -0.00301 2.61224 R10 2.04949 0.00078 0.00057 0.00173 0.00230 2.05179 R11 2.03986 0.00085 -0.00089 0.00622 0.00532 2.04518 R12 3.96842 0.00511 0.00000 0.00000 0.00000 3.96842 R13 2.03928 0.00069 0.00069 0.01276 0.01381 2.05309 R14 2.03952 0.00067 -0.00065 0.00674 0.00609 2.04561 R15 2.60192 0.00241 -0.00063 0.01688 0.01715 2.61907 R16 2.04594 0.00093 -0.00104 0.01076 0.00972 2.05566 R17 2.04290 0.00126 0.00000 0.00100 0.00100 2.04389 A1 1.98681 -0.00064 -0.00001 -0.00282 -0.00280 1.98401 A2 2.13098 -0.00053 0.00062 -0.00264 -0.00199 2.12899 A3 2.10727 0.00136 0.00153 0.00449 0.00606 2.11333 A4 2.05074 0.00990 0.00310 0.04753 0.04617 2.09691 A5 2.11762 -0.00641 -0.00714 0.00341 -0.00477 2.11285 A6 2.08667 -0.00318 0.00261 -0.03499 -0.02877 2.05790 A7 1.10609 0.00802 0.01591 -0.05569 -0.04422 1.06186 A8 2.07076 0.00089 0.00117 0.00123 0.00338 2.07414 A9 2.12841 -0.00619 -0.00658 -0.00768 -0.01687 2.11154 A10 2.06818 0.00524 0.00455 0.01395 0.01932 2.08750 A11 2.11438 0.00076 0.00183 0.01005 0.01184 2.12623 A12 2.10542 0.00023 -0.00056 -0.00462 -0.00522 2.10020 A13 1.99566 -0.00112 -0.00019 -0.01428 -0.01452 1.98114 A14 2.00827 -0.00165 -0.00016 -0.01204 -0.01265 1.99561 A15 2.10022 0.00283 -0.00132 0.02977 0.02811 2.12834 A16 2.12548 -0.00052 -0.00083 -0.00076 -0.00147 2.12401 A17 1.82579 -0.00647 0.00790 -0.06511 -0.05796 1.76783 A18 2.10173 0.00026 -0.00146 0.00566 0.00386 2.10559 A19 2.09787 0.00194 0.00291 0.02376 0.02634 2.12421 A20 1.99599 -0.00113 0.00027 -0.01325 -0.01335 1.98264 D1 2.87748 -0.00174 0.01174 -0.08594 -0.07490 2.80258 D2 -0.51798 -0.00074 0.00627 -0.02026 -0.01330 -0.53128 D3 0.11779 -0.00223 0.00457 -0.08229 -0.07841 0.03938 D4 3.00551 -0.00123 -0.00089 -0.01662 -0.01681 2.98870 D5 1.04245 0.00419 0.01094 0.10609 0.12450 1.16694 D6 -1.84995 0.00374 0.01795 0.03610 0.06162 -1.78833 D7 -3.00234 -0.00049 -0.00375 0.02617 0.02317 -2.97917 D8 -0.05392 -0.00028 -0.00804 0.07305 0.06429 0.01038 D9 -0.11974 0.00238 -0.00930 0.10505 0.09405 -0.02568 D10 2.82868 0.00258 -0.01358 0.15192 0.13518 2.96387 D11 -0.02077 -0.00572 -0.01831 -0.12393 -0.13839 -0.15916 D12 0.58566 0.00097 0.00276 -0.01507 -0.01179 0.57387 D13 -2.96482 0.00036 0.00595 -0.04384 -0.03735 -3.00217 D14 -2.74883 0.00072 -0.00194 0.03039 0.02792 -2.72091 D15 -0.01613 0.00010 0.00125 0.00162 0.00235 -0.01377 D16 -2.03268 -0.00192 0.01038 0.15857 0.16704 -1.86565 D17 1.43492 -0.00389 0.01747 0.10482 0.11880 1.55372 D18 2.84925 0.00019 -0.00095 -0.00132 -0.00129 2.84796 D19 0.16958 -0.00219 -0.00540 -0.03813 -0.04268 0.12690 D20 0.05593 -0.00176 0.00650 -0.05718 -0.05153 0.00439 D21 -2.62375 -0.00413 0.00204 -0.09399 -0.09292 -2.71666 Item Value Threshold Converged? Maximum Force 0.010022 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.397018 0.001800 NO RMS Displacement 0.131850 0.001200 NO Predicted change in Energy=-2.189658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033841 -0.554059 -1.464273 2 1 0 -1.247255 -1.616290 -1.459439 3 1 0 -0.105239 -0.299994 -1.956517 4 6 0 -1.627887 0.314164 -0.573206 5 1 0 -1.180723 1.295259 -0.379962 6 6 0 -2.939341 0.065389 -0.065046 7 1 0 -3.435898 0.844991 0.513530 8 6 0 -3.647114 -1.060357 -0.442684 9 1 0 -3.151622 -2.001015 -0.662961 10 1 0 -4.684372 -1.175503 -0.156094 11 6 0 -2.516897 -0.343893 -3.004143 12 1 0 -2.317785 0.721505 -3.079301 13 1 0 -1.833262 -0.966343 -3.567160 14 6 0 -3.723599 -0.832646 -2.528900 15 1 0 -4.013003 -1.865630 -2.709226 16 1 0 -4.559732 -0.178661 -2.321531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083468 0.000000 3 H 1.081275 1.812160 0.000000 4 C 1.378660 2.157995 2.146904 0.000000 5 H 2.148786 3.105932 2.487373 1.095375 0.000000 6 C 2.443866 2.763246 3.426850 1.428295 2.168983 7 H 3.411587 3.839358 4.301792 2.175241 2.467161 8 C 2.851172 2.664990 3.926159 2.446145 3.411151 9 H 2.687151 2.099762 3.721184 2.773063 3.850968 10 H 3.927327 3.702266 4.997649 3.425666 4.293057 11 C 2.148215 2.370041 2.629742 2.670737 3.370239 12 H 2.425674 3.038959 2.683182 2.631046 2.984717 13 H 2.287179 2.282175 2.454437 3.262766 3.962182 14 C 2.906173 2.808936 3.701874 3.087382 3.951220 15 H 3.485044 3.045242 4.276495 3.873353 4.841332 16 H 3.647976 3.712476 4.471070 3.448947 4.166513 6 7 8 9 10 6 C 0.000000 7 H 1.090458 0.000000 8 C 1.382338 2.142268 0.000000 9 H 2.161617 3.092684 1.085758 0.000000 10 H 2.143184 2.467687 1.082264 1.813203 0.000000 11 C 2.997376 3.825185 2.889946 2.937697 3.674358 12 H 3.146832 3.764819 3.448753 3.734447 4.212423 13 H 3.814798 4.743565 3.614035 3.353057 4.450612 14 C 2.737171 3.486205 2.100000 2.274637 2.582798 15 H 3.445761 4.250491 2.433012 2.224299 2.728643 16 H 2.788719 3.216899 2.267228 2.838063 2.387121 11 12 13 14 15 11 C 0.000000 12 H 1.086447 0.000000 13 H 1.082492 1.822526 0.000000 14 C 1.385953 2.166712 2.160841 0.000000 15 H 2.154296 3.115122 2.509191 1.087808 0.000000 16 H 2.160194 2.531964 3.099303 1.081581 1.815237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750073 -1.260046 0.559828 2 1 0 0.292899 -0.957795 1.494462 3 1 0 0.951608 -2.320575 0.498039 4 6 0 1.404052 -0.362433 -0.257059 5 1 0 2.114740 -0.720401 -1.009806 6 6 0 1.010022 1.009466 -0.308632 7 1 0 1.445117 1.653289 -1.073670 8 6 0 -0.031545 1.480383 0.468694 9 1 0 -0.241431 1.072415 1.452757 10 1 0 -0.406170 2.486139 0.329391 11 6 0 -1.177386 -1.039093 -0.362618 12 1 0 -0.781504 -1.372669 -1.317799 13 1 0 -1.448302 -1.840710 0.312513 14 6 0 -1.618572 0.259818 -0.165002 15 1 0 -2.250997 0.507298 0.684774 16 1 0 -1.695823 0.964434 -0.981927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361788 3.8879424 2.4559261 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9287778217 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000710 0.002084 -0.001449 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114793580452 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0055 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 -0.000806428 0.005244916 0.010650272 2 1 0.000027011 -0.000381046 -0.000494042 3 1 -0.000565276 0.000091717 -0.000590500 4 6 -0.006741617 -0.002402664 0.001020042 5 1 -0.001430518 -0.003130336 0.000104801 6 6 0.005549360 -0.004914205 -0.003321849 7 1 0.001671040 0.000340731 -0.001824800 8 6 0.007471729 0.003441834 0.009256808 9 1 0.000181573 -0.000064589 0.000432863 10 1 -0.000261231 -0.000199558 -0.001341997 11 6 -0.008995488 -0.005881251 0.002431196 12 1 -0.002689259 -0.002549517 -0.001119474 13 1 -0.002429149 0.000219582 -0.002776364 14 6 0.007714280 0.005855623 -0.011200658 15 1 0.001585184 0.002361013 0.001174451 16 1 -0.000281210 0.001967750 -0.002400749 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200658 RMS 0.004140707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014459891 RMS 0.004698055 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.25D-05 DEPred=-2.19D-03 R= 1.94D-02 Trust test= 1.94D-02 RLast= 4.11D-01 DXMaxT set to 9.34D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01604 0.02074 0.02232 0.02548 Eigenvalues --- 0.02979 0.03270 0.03421 0.03528 0.04068 Eigenvalues --- 0.04325 0.08944 0.11170 0.15205 0.15333 Eigenvalues --- 0.15763 0.15799 0.15974 0.16023 0.16058 Eigenvalues --- 0.16214 0.18777 0.20141 0.27341 0.28352 Eigenvalues --- 0.32919 0.34918 0.35594 0.35806 0.35829 Eigenvalues --- 0.35859 0.35923 0.35969 0.36047 0.41607 Eigenvalues --- 0.50687 0.58223 0.65553 0.79379 1.49565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.30696879D-03 EMin= 6.07446712D-03 Quartic linear search produced a step of -0.49487. Iteration 1 RMS(Cart)= 0.13381816 RMS(Int)= 0.00780276 Iteration 2 RMS(Cart)= 0.01486359 RMS(Int)= 0.00082577 Iteration 3 RMS(Cart)= 0.00016951 RMS(Int)= 0.00082301 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00082301 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082301 Iteration 1 RMS(Cart)= 0.00015051 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04746 0.00037 -0.00134 0.00359 0.00225 2.04971 R2 2.04331 -0.00020 -0.00143 0.00192 0.00049 2.04380 R3 2.60529 -0.00904 0.00397 -0.01219 -0.00821 2.59708 R4 4.05954 0.00807 0.00000 0.00000 0.00000 4.05954 R5 2.06996 -0.00288 -0.01582 0.01544 -0.00035 2.06961 R6 2.69909 -0.01446 -0.01373 -0.01175 -0.02573 2.67336 R7 5.64030 0.00054 -0.06159 0.18501 0.12268 5.76298 R8 2.06067 -0.00149 0.00130 -0.00496 -0.00366 2.05700 R9 2.61224 -0.00721 0.00149 -0.00921 -0.00761 2.60463 R10 2.05179 0.00005 -0.00114 0.00147 0.00033 2.05212 R11 2.04518 -0.00008 -0.00263 0.00384 0.00121 2.04639 R12 3.96842 0.00716 0.00000 0.00000 0.00000 3.96843 R13 2.05309 -0.00352 -0.00683 0.00409 -0.00250 2.05058 R14 2.04561 -0.00022 -0.00302 0.00253 -0.00048 2.04513 R15 2.61907 -0.01322 -0.00849 0.00029 -0.00794 2.61113 R16 2.05566 -0.00286 -0.00481 0.00231 -0.00250 2.05316 R17 2.04389 0.00095 -0.00049 0.00282 0.00233 2.04622 A1 1.98401 -0.00035 0.00138 -0.00363 -0.00224 1.98177 A2 2.12899 0.00058 0.00098 -0.00049 0.00049 2.12948 A3 2.11333 0.00010 -0.00300 0.00500 0.00201 2.11534 A4 2.09691 -0.00141 -0.02285 0.04681 0.02383 2.12074 A5 2.11285 -0.00654 0.00236 -0.01797 -0.01580 2.09705 A6 2.05790 0.00797 0.01424 -0.02168 -0.00636 2.05155 A7 1.06186 0.00312 0.02188 -0.01741 -0.00018 1.06168 A8 2.07414 0.00126 -0.00167 0.00097 -0.00050 2.07365 A9 2.11154 -0.00641 0.00835 -0.02864 -0.02106 2.09048 A10 2.08750 0.00508 -0.00956 0.02497 0.01548 2.10298 A11 2.12623 -0.00075 -0.00586 0.00726 0.00137 2.12760 A12 2.10020 0.00137 0.00258 0.00415 0.00670 2.10691 A13 1.98114 -0.00033 0.00718 -0.00835 -0.00120 1.97994 A14 1.99561 0.00612 0.00626 -0.00212 0.00300 1.99862 A15 2.12834 -0.01117 -0.01391 -0.00688 -0.02142 2.10692 A16 2.12401 0.00390 0.00073 -0.00608 -0.00621 2.11780 A17 1.76783 -0.00160 0.02868 -0.05705 -0.03087 1.73696 A18 2.10559 0.00061 -0.00191 0.00395 0.00220 2.10779 A19 2.12421 -0.00280 -0.01303 0.00382 -0.00905 2.11516 A20 1.98264 0.00157 0.00661 -0.00304 0.00374 1.98638 D1 2.80258 -0.00022 0.03707 -0.06755 -0.02988 2.77270 D2 -0.53128 0.00075 0.00658 -0.02597 -0.01999 -0.55127 D3 0.03938 -0.00121 0.03880 -0.06963 -0.03023 0.00915 D4 2.98870 -0.00024 0.00832 -0.02806 -0.02034 2.96836 D5 1.16694 -0.00485 -0.06161 -0.01940 -0.08054 1.08640 D6 -1.78833 -0.00425 -0.03049 -0.05978 -0.08904 -1.87737 D7 -2.97917 0.00173 -0.01146 0.02040 0.00868 -2.97049 D8 0.01038 0.00172 -0.03182 0.00222 -0.02996 -0.01958 D9 -0.02568 0.00172 -0.04654 0.06842 0.02149 -0.00420 D10 2.96387 0.00171 -0.06690 0.05024 -0.01715 2.94671 D11 -0.15916 0.01205 0.06848 0.08505 0.15285 -0.00631 D12 0.57387 0.00048 0.00583 0.01316 0.01932 0.59319 D13 -3.00217 0.00121 0.01849 0.01953 0.03835 -2.96383 D14 -2.72091 0.00013 -0.01382 -0.00727 -0.02142 -2.74233 D15 -0.01377 0.00086 -0.00116 -0.00091 -0.00240 -0.01617 D16 -1.86565 -0.00116 -0.08266 -0.10775 -0.19093 -2.05658 D17 1.55372 0.00239 -0.05879 -0.04878 -0.10864 1.44508 D18 2.84796 -0.00117 0.00064 -0.07362 -0.07261 2.77534 D19 0.12690 0.00024 0.02112 -0.08634 -0.06480 0.06210 D20 0.00439 0.00254 0.02550 -0.01095 0.01412 0.01852 D21 -2.71666 0.00395 0.04598 -0.02367 0.02194 -2.69472 Item Value Threshold Converged? Maximum Force 0.014425 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.460165 0.001800 NO RMS Displacement 0.143641 0.001200 NO Predicted change in Energy=-2.150858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043476 -0.516760 -1.435770 2 1 0 -1.189606 -1.590601 -1.391105 3 1 0 -0.142460 -0.224662 -1.957845 4 6 0 -1.670986 0.340714 -0.564154 5 1 0 -1.285886 1.348524 -0.375847 6 6 0 -2.952286 0.024217 -0.054823 7 1 0 -3.498049 0.784161 0.501508 8 6 0 -3.579869 -1.136325 -0.453607 9 1 0 -3.024242 -2.043682 -0.670944 10 1 0 -4.618940 -1.316034 -0.207208 11 6 0 -2.494083 -0.422031 -3.017412 12 1 0 -2.193776 0.606163 -3.190972 13 1 0 -1.929127 -1.155507 -3.577837 14 6 0 -3.743100 -0.715535 -2.504532 15 1 0 -4.181513 -1.700570 -2.638524 16 1 0 -4.470171 0.064848 -2.317843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084659 0.000000 3 H 1.081532 1.812042 0.000000 4 C 1.374316 2.155354 2.144392 0.000000 5 H 2.159047 3.111025 2.507001 1.095191 0.000000 6 C 2.417277 2.738673 3.402728 1.414680 2.152611 7 H 3.386793 3.814497 4.280901 2.161120 2.445797 8 C 2.789587 2.607418 3.861300 2.416133 3.382732 9 H 2.615318 2.022327 3.642748 2.743729 3.823091 10 H 3.864214 3.638315 4.928965 3.400391 4.270545 11 C 2.148214 2.389998 2.586845 2.697729 3.401833 12 H 2.380101 3.012250 2.533529 2.691457 3.049638 13 H 2.404335 2.349041 2.585155 3.374551 4.115418 14 C 2.910281 2.919896 3.674837 3.028925 3.850914 15 H 3.563046 3.243402 4.353800 3.843513 4.775074 16 H 3.585884 3.789653 4.352298 3.314659 3.944471 6 7 8 9 10 6 C 0.000000 7 H 1.088520 0.000000 8 C 1.378313 2.146440 0.000000 9 H 2.158932 3.097714 1.085935 0.000000 10 H 2.144115 2.483846 1.082902 1.813170 0.000000 11 C 3.030845 3.853005 2.874412 2.901161 3.634764 12 H 3.278632 3.920104 3.528552 3.749919 4.298734 13 H 3.853600 4.781723 3.533571 3.230814 4.315322 14 C 2.678376 3.368296 2.100000 2.375452 2.530888 15 H 3.340868 4.062118 2.335424 2.308326 2.500101 16 H 2.725232 3.067764 2.389734 3.041198 2.526608 11 12 13 14 15 11 C 0.000000 12 H 1.085122 0.000000 13 H 1.082237 1.822960 0.000000 14 C 1.381751 2.149067 2.153150 0.000000 15 H 2.150730 3.094724 2.500529 1.086486 0.000000 16 H 2.152063 2.497469 3.087678 1.082813 1.817377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568210 -1.348524 0.528982 2 1 0 0.242448 -1.002616 1.504026 3 1 0 0.564155 -2.425420 0.429023 4 6 0 1.313629 -0.558203 -0.312736 5 1 0 1.920069 -0.990211 -1.115881 6 6 0 1.145094 0.846371 -0.303405 7 1 0 1.622258 1.437167 -1.083245 8 6 0 0.213916 1.418463 0.536455 9 1 0 -0.006768 1.004262 1.515736 10 1 0 -0.045591 2.465665 0.443178 11 6 0 -1.367954 -0.847229 -0.255108 12 1 0 -1.104411 -1.378141 -1.164045 13 1 0 -1.833350 -1.461437 0.504755 14 6 0 -1.513750 0.526807 -0.257345 15 1 0 -2.088227 1.026032 0.518027 16 1 0 -1.425454 1.098592 -1.172631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947776 3.8883400 2.4971605 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2473192183 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996669 0.001246 -0.007234 0.081228 Ang= 9.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113493319915 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0054 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 0.003814557 0.002297143 -0.000644048 2 1 -0.000668715 0.000112285 -0.001390403 3 1 0.000404306 -0.000313695 0.000204794 4 6 -0.000257514 0.003424610 0.004467962 5 1 0.000420080 -0.003205494 -0.001381305 6 6 0.000640250 -0.000685271 0.000226354 7 1 0.000275562 0.000091680 0.000047770 8 6 -0.003596951 0.001052978 0.003992907 9 1 -0.000421134 0.000584528 -0.001589990 10 1 0.000168726 -0.000722324 0.000904442 11 6 -0.004132072 0.000140671 0.000201654 12 1 -0.000785482 -0.001262254 -0.001173366 13 1 0.000218298 0.000187477 0.001369780 14 6 0.002725977 -0.003447416 -0.004780675 15 1 0.000349342 0.001346586 -0.001218524 16 1 0.000844770 0.000398496 0.000762647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780675 RMS 0.001894092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008613132 RMS 0.002966038 Search for a local minimum. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.30D-03 DEPred=-2.15D-03 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.5704D+00 1.0476D+00 Trust test= 6.05D-01 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01874 0.02146 0.02253 0.02690 Eigenvalues --- 0.03081 0.03251 0.03412 0.03500 0.04047 Eigenvalues --- 0.04407 0.09719 0.11320 0.14916 0.15331 Eigenvalues --- 0.15630 0.15719 0.15960 0.16017 0.16058 Eigenvalues --- 0.16214 0.19090 0.20467 0.28336 0.30638 Eigenvalues --- 0.33342 0.35260 0.35487 0.35806 0.35826 Eigenvalues --- 0.35872 0.35927 0.35991 0.36481 0.46068 Eigenvalues --- 0.57898 0.58542 0.61877 0.78058 1.57987 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.63076258D-04 EMin= 5.32232468D-03 Quartic linear search produced a step of -0.26948. Iteration 1 RMS(Cart)= 0.04296965 RMS(Int)= 0.00083536 Iteration 2 RMS(Cart)= 0.00137514 RMS(Int)= 0.00044403 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00044403 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00044403 Iteration 1 RMS(Cart)= 0.00024395 RMS(Int)= 0.00004418 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00004714 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04971 -0.00008 -0.00061 0.00061 0.00000 2.04971 R2 2.04380 0.00015 -0.00013 -0.00029 -0.00042 2.04338 R3 2.59708 0.00136 0.00221 -0.00161 0.00075 2.59783 R4 4.05954 -0.00083 0.00000 0.00000 0.00000 4.05954 R5 2.06961 -0.00681 0.00009 -0.00996 -0.00956 2.06005 R6 2.67336 0.00293 0.00693 -0.00980 -0.00267 2.67068 R7 5.76298 0.00352 -0.03306 0.14550 0.11216 5.87514 R8 2.05700 -0.00005 0.00099 0.00013 0.00112 2.05812 R9 2.60463 0.00046 0.00205 -0.00194 0.00000 2.60463 R10 2.05212 -0.00039 -0.00009 -0.00024 -0.00033 2.05179 R11 2.04639 0.00016 -0.00032 -0.00040 -0.00073 2.04566 R12 3.96843 0.00291 0.00000 0.00000 0.00000 3.96842 R13 2.05058 0.00168 0.00067 -0.00790 -0.00743 2.04315 R14 2.04513 -0.00072 0.00013 -0.00106 -0.00093 2.04421 R15 2.61113 -0.00415 0.00214 -0.00910 -0.00716 2.60397 R16 2.05316 -0.00121 0.00067 -0.00396 -0.00329 2.04987 R17 2.04622 -0.00015 -0.00063 0.00092 0.00030 2.04652 A1 1.98177 -0.00049 0.00060 0.00106 0.00159 1.98336 A2 2.12948 0.00086 -0.00013 0.00418 0.00398 2.13346 A3 2.11534 -0.00005 -0.00054 0.00143 0.00083 2.11617 A4 2.12074 -0.00396 -0.00642 -0.00598 -0.01146 2.10928 A5 2.09705 0.00861 0.00426 0.00190 0.00620 2.10325 A6 2.05155 -0.00486 0.00171 0.00578 0.00651 2.05806 A7 1.06168 -0.00549 0.00005 -0.03670 -0.03526 1.02642 A8 2.07365 -0.00316 0.00013 -0.00860 -0.00871 2.06494 A9 2.09048 0.00647 0.00568 0.01151 0.01773 2.10821 A10 2.10298 -0.00331 -0.00417 -0.00202 -0.00636 2.09662 A11 2.12760 0.00052 -0.00037 -0.00396 -0.00433 2.12326 A12 2.10691 0.00009 -0.00181 0.00152 -0.00030 2.10661 A13 1.97994 -0.00038 0.00032 -0.00005 0.00027 1.98021 A14 1.99862 -0.00242 -0.00081 -0.00001 -0.00046 1.99816 A15 2.10692 0.00494 0.00577 -0.00168 0.00415 2.11107 A16 2.11780 -0.00241 0.00167 0.00087 0.00273 2.12052 A17 1.73696 0.00805 0.00832 -0.01294 -0.00440 1.73256 A18 2.10779 -0.00040 -0.00059 -0.00164 -0.00223 2.10556 A19 2.11516 -0.00053 0.00244 -0.00552 -0.00309 2.11207 A20 1.98638 0.00070 -0.00101 0.00362 0.00261 1.98898 D1 2.77270 0.00222 0.00805 -0.01119 -0.00312 2.76958 D2 -0.55127 0.00036 0.00539 0.00048 0.00587 -0.54540 D3 0.00915 0.00129 0.00815 -0.03285 -0.02471 -0.01556 D4 2.96836 -0.00057 0.00548 -0.02118 -0.01571 2.95265 D5 1.08640 -0.00130 0.02170 -0.00975 0.01030 1.09670 D6 -1.87737 -0.00084 0.02399 -0.02077 0.00149 -1.87588 D7 -2.97049 -0.00091 -0.00234 0.01545 0.01312 -2.95737 D8 -0.01958 -0.00133 0.00807 0.02043 0.02876 0.00917 D9 -0.00420 -0.00268 -0.00579 0.02547 0.02001 0.01581 D10 2.94671 -0.00310 0.00462 0.03045 0.03564 2.98236 D11 -0.00631 -0.00756 -0.04119 -0.00039 -0.04212 -0.04843 D12 0.59319 -0.00130 -0.00521 -0.00709 -0.01249 0.58071 D13 -2.96383 -0.00075 -0.01033 -0.01426 -0.02478 -2.98861 D14 -2.74233 -0.00169 0.00577 -0.00272 0.00324 -2.73910 D15 -0.01617 -0.00113 0.00065 -0.00989 -0.00906 -0.02523 D16 -2.05658 0.00104 0.05145 0.00134 0.05322 -2.00336 D17 1.44508 0.00133 0.02928 0.00350 0.03361 1.47869 D18 2.77534 -0.00135 0.01957 -0.01558 0.00375 2.77910 D19 0.06210 -0.00089 0.01746 -0.00667 0.01055 0.07265 D20 0.01852 -0.00118 -0.00381 -0.01304 -0.01661 0.00191 D21 -2.69472 -0.00072 -0.00591 -0.00414 -0.00982 -2.70454 Item Value Threshold Converged? Maximum Force 0.008621 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.110600 0.001800 NO RMS Displacement 0.044073 0.001200 NO Predicted change in Energy=-5.603254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038881 -0.499888 -1.445819 2 1 0 -1.207517 -1.571350 -1.449631 3 1 0 -0.137252 -0.201055 -1.962534 4 6 0 -1.655198 0.336274 -0.545365 5 1 0 -1.239700 1.318498 -0.319563 6 6 0 -2.944118 0.033477 -0.051079 7 1 0 -3.471145 0.797079 0.519285 8 6 0 -3.603317 -1.108572 -0.452236 9 1 0 -3.067818 -2.024931 -0.681145 10 1 0 -4.640269 -1.270257 -0.186849 11 6 0 -2.501050 -0.426600 -3.017925 12 1 0 -2.222282 0.605125 -3.181632 13 1 0 -1.904434 -1.144414 -3.564706 14 6 0 -3.742339 -0.754564 -2.517509 15 1 0 -4.151036 -1.749103 -2.660811 16 1 0 -4.491213 0.007202 -2.339395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084658 0.000000 3 H 1.081309 1.812800 0.000000 4 C 1.374711 2.158042 2.145052 0.000000 5 H 2.148327 3.103113 2.494751 1.090133 0.000000 6 C 2.420683 2.747217 3.403991 1.413265 2.151372 7 H 3.385213 3.822316 4.274405 2.154875 2.440265 8 C 2.816742 2.636061 3.888212 2.427225 3.390422 9 H 2.650862 2.063256 3.681942 2.754854 3.827699 10 H 3.892103 3.670022 4.957157 3.408830 4.275878 11 C 2.148215 2.333072 2.598511 2.722314 3.452177 12 H 2.373718 2.960847 2.546267 2.709939 3.108988 13 H 2.377872 2.267489 2.565114 3.372087 4.127803 14 C 2.919258 2.869290 3.689312 3.071716 3.923233 15 H 3.566827 3.187923 4.358268 3.879835 4.833994 16 H 3.601974 3.750488 4.375199 3.371916 4.046178 6 7 8 9 10 6 C 0.000000 7 H 1.089110 0.000000 8 C 1.378313 2.143088 0.000000 9 H 2.156231 3.093129 1.085759 0.000000 10 H 2.143615 2.477771 1.082516 1.812860 0.000000 11 C 3.034823 3.866566 2.874515 2.887287 3.647328 12 H 3.263156 3.910664 3.506225 3.726199 4.281639 13 H 3.848888 4.785704 3.546119 3.231671 4.348625 14 C 2.709509 3.421003 2.100000 2.332604 2.550331 15 H 3.383037 4.130170 2.363912 2.273437 2.566930 16 H 2.762351 3.136319 2.365307 2.984193 2.507502 11 12 13 14 15 11 C 0.000000 12 H 1.081188 0.000000 13 H 1.081747 1.818972 0.000000 14 C 1.377961 2.144852 2.150930 0.000000 15 H 2.144527 3.087675 2.495976 1.084747 0.000000 16 H 2.146937 2.492975 3.085293 1.082970 1.817591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628847 -1.331217 0.516453 2 1 0 0.223444 -1.012136 1.470559 3 1 0 0.688358 -2.405437 0.408103 4 6 0 1.365772 -0.491753 -0.284841 5 1 0 2.040958 -0.891379 -1.041685 6 6 0 1.113123 0.898731 -0.291331 7 1 0 1.590213 1.506836 -1.058634 8 6 0 0.132811 1.441500 0.511250 9 1 0 -0.099930 1.025556 1.486799 10 1 0 -0.156699 2.479159 0.405004 11 6 0 -1.324312 -0.909222 -0.272163 12 1 0 -1.022699 -1.399962 -1.187135 13 1 0 -1.736504 -1.571713 0.477090 14 6 0 -1.558198 0.448360 -0.239857 15 1 0 -2.164720 0.886300 0.545647 16 1 0 -1.510682 1.044385 -1.142808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4068376 3.8586367 2.4590330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1021266041 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.000810 0.004464 -0.025412 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112941878879 A.U. after 15 cycles NFock= 14 Conv=0.16D-08 -V/T= 1.0054 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 0.002446412 0.000800795 0.001513461 2 1 0.000385695 -0.000168700 0.000267807 3 1 0.000464300 -0.000279475 0.000416248 4 6 0.001106566 0.000122482 0.000511906 5 1 0.000392309 -0.000216465 -0.000872709 6 6 -0.002099024 -0.001428543 0.001321551 7 1 -0.000067303 0.000321909 0.000024364 8 6 0.000023445 0.000320228 0.004935931 9 1 -0.000185026 0.000001403 -0.000691585 10 1 -0.000077958 -0.000293498 -0.000232837 11 6 -0.002357401 -0.000063966 -0.001464508 12 1 -0.000388637 0.000821638 -0.001539157 13 1 -0.000152761 -0.000140789 0.000029200 14 6 0.000332983 -0.000711944 -0.004753380 15 1 -0.000053091 0.000452975 -0.000042693 16 1 0.000229491 0.000461951 0.000576402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935931 RMS 0.001294940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004052283 RMS 0.000975370 Search for a local minimum. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.51D-04 DEPred=-5.60D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.7619D+00 4.7967D-01 Trust test= 9.84D-01 RLast= 1.60D-01 DXMaxT set to 1.05D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.01862 0.02147 0.02245 0.02781 Eigenvalues --- 0.03149 0.03305 0.03417 0.03510 0.04130 Eigenvalues --- 0.04728 0.09503 0.11135 0.14674 0.15308 Eigenvalues --- 0.15683 0.15780 0.15979 0.16041 0.16083 Eigenvalues --- 0.16218 0.19445 0.20672 0.28389 0.30602 Eigenvalues --- 0.33550 0.35340 0.35554 0.35818 0.35825 Eigenvalues --- 0.35874 0.35926 0.35989 0.37488 0.43780 Eigenvalues --- 0.57543 0.58140 0.64195 0.79179 1.52379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27151040D-04 EMin= 5.29090590D-03 Quartic linear search produced a step of -0.00354. Iteration 1 RMS(Cart)= 0.01019980 RMS(Int)= 0.00005320 Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04971 0.00011 0.00000 0.00066 0.00066 2.05036 R2 2.04338 0.00011 0.00000 0.00044 0.00044 2.04382 R3 2.59783 0.00032 0.00000 -0.00090 -0.00090 2.59692 R4 4.05954 0.00322 0.00000 0.00000 0.00000 4.05954 R5 2.06005 -0.00035 0.00003 0.00014 0.00017 2.06023 R6 2.67068 0.00300 0.00001 0.00600 0.00601 2.67669 R7 5.87514 0.00075 -0.00040 0.02799 0.02759 5.90273 R8 2.05812 0.00027 0.00000 0.00050 0.00050 2.05862 R9 2.60463 -0.00035 0.00000 -0.00176 -0.00176 2.60288 R10 2.05179 0.00005 0.00000 0.00032 0.00032 2.05211 R11 2.04566 0.00006 0.00000 0.00049 0.00049 2.04615 R12 3.96842 0.00405 0.00000 0.00000 0.00000 3.96843 R13 2.04315 0.00074 0.00003 0.00047 0.00049 2.04364 R14 2.04421 -0.00001 0.00000 0.00009 0.00009 2.04429 R15 2.60397 -0.00067 0.00003 -0.00204 -0.00202 2.60195 R16 2.04987 -0.00039 0.00001 -0.00150 -0.00148 2.04839 R17 2.04652 0.00026 0.00000 0.00140 0.00140 2.04791 A1 1.98336 -0.00017 -0.00001 -0.00331 -0.00338 1.97998 A2 2.13346 -0.00005 -0.00001 -0.00171 -0.00179 2.13168 A3 2.11617 -0.00005 0.00000 -0.00121 -0.00127 2.11489 A4 2.10928 -0.00146 0.00004 -0.00692 -0.00688 2.10240 A5 2.10325 0.00191 -0.00002 0.00476 0.00473 2.10799 A6 2.05806 -0.00045 -0.00002 0.00215 0.00213 2.06019 A7 1.02642 0.00118 0.00012 0.00018 0.00029 1.02671 A8 2.06494 -0.00043 0.00003 -0.00388 -0.00385 2.06108 A9 2.10821 0.00069 -0.00006 0.00193 0.00186 2.11007 A10 2.09662 -0.00032 0.00002 0.00106 0.00108 2.09770 A11 2.12326 0.00028 0.00002 0.00250 0.00249 2.12575 A12 2.10661 0.00040 0.00000 0.00377 0.00376 2.11036 A13 1.98021 -0.00038 0.00000 -0.00226 -0.00228 1.97793 A14 1.99816 -0.00011 0.00000 -0.00084 -0.00086 1.99730 A15 2.11107 0.00036 -0.00001 -0.00078 -0.00081 2.11026 A16 2.12052 -0.00025 -0.00001 -0.00138 -0.00140 2.11912 A17 1.73256 -0.00058 0.00002 -0.01447 -0.01446 1.71810 A18 2.10556 0.00043 0.00001 0.00300 0.00300 2.10856 A19 2.11207 -0.00045 0.00001 -0.00242 -0.00241 2.10965 A20 1.98898 0.00014 -0.00001 0.00081 0.00080 1.98978 D1 2.76958 -0.00039 0.00001 -0.01304 -0.01302 2.75656 D2 -0.54540 -0.00040 -0.00002 -0.01290 -0.01291 -0.55831 D3 -0.01556 0.00057 0.00009 0.00899 0.00907 -0.00648 D4 2.95265 0.00056 0.00006 0.00913 0.00918 2.96183 D5 1.09670 0.00039 -0.00004 -0.00376 -0.00379 1.09291 D6 -1.87588 0.00017 -0.00001 -0.00418 -0.00417 -1.88005 D7 -2.95737 -0.00031 -0.00005 0.00380 0.00375 -2.95362 D8 0.00917 -0.00071 -0.00010 -0.00182 -0.00192 0.00725 D9 0.01581 -0.00043 -0.00007 0.00304 0.00297 0.01878 D10 2.98236 -0.00083 -0.00013 -0.00258 -0.00271 2.97965 D11 -0.04843 -0.00149 0.00015 0.00267 0.00282 -0.04561 D12 0.58071 -0.00042 0.00004 -0.00485 -0.00481 0.57590 D13 -2.98861 0.00034 0.00009 0.00580 0.00590 -2.98271 D14 -2.73910 -0.00083 -0.00001 -0.01107 -0.01109 -2.75019 D15 -0.02523 -0.00007 0.00003 -0.00042 -0.00039 -0.02561 D16 -2.00336 -0.00078 -0.00019 -0.00408 -0.00427 -2.00763 D17 1.47869 -0.00071 -0.00012 0.00541 0.00528 1.48398 D18 2.77910 -0.00021 -0.00001 -0.01556 -0.01557 2.76353 D19 0.07265 -0.00058 -0.00004 -0.01950 -0.01953 0.05312 D20 0.00191 -0.00018 0.00006 -0.00551 -0.00546 -0.00355 D21 -2.70454 -0.00055 0.00003 -0.00945 -0.00942 -2.71396 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.033338 0.001800 NO RMS Displacement 0.010206 0.001200 NO Predicted change in Energy=-6.355833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034840 -0.493887 -1.449018 2 1 0 -1.189875 -1.567759 -1.448200 3 1 0 -0.129671 -0.190189 -1.957127 4 6 0 -1.656025 0.335059 -0.545973 5 1 0 -1.240268 1.317398 -0.320704 6 6 0 -2.946409 0.028218 -0.048912 7 1 0 -3.472165 0.793748 0.520542 8 6 0 -3.606716 -1.111676 -0.451181 9 1 0 -3.074091 -2.027551 -0.689363 10 1 0 -4.644646 -1.274952 -0.189559 11 6 0 -2.501792 -0.430720 -3.017102 12 1 0 -2.223648 0.598741 -3.197041 13 1 0 -1.908253 -1.155725 -3.557803 14 6 0 -3.743494 -0.750527 -2.515367 15 1 0 -4.159874 -1.741689 -2.653918 16 1 0 -4.485801 0.018432 -2.336185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085005 0.000000 3 H 1.081544 1.811281 0.000000 4 C 1.374233 2.156855 2.144061 0.000000 5 H 2.143839 3.098050 2.486790 1.090224 0.000000 6 C 2.426312 2.755097 3.409252 1.416443 2.155638 7 H 3.387880 3.829034 4.275423 2.155508 2.441981 8 C 2.826993 2.653898 3.899596 2.430478 3.393744 9 H 2.662282 2.082669 3.694961 2.759239 3.832428 10 H 3.902179 3.688543 4.968502 3.413360 4.281036 11 C 2.148214 2.339965 2.609283 2.721804 3.452234 12 H 2.379640 2.969992 2.558229 2.723946 3.123590 13 H 2.376521 2.266333 2.580267 3.370042 4.128117 14 C 2.922288 2.885772 3.699368 3.068312 3.919056 15 H 3.574162 3.210125 4.374381 3.876284 4.829700 16 H 3.599815 3.763993 4.377565 3.363442 4.035215 6 7 8 9 10 6 C 0.000000 7 H 1.089373 0.000000 8 C 1.377383 2.143127 0.000000 9 H 2.157004 3.095491 1.085931 0.000000 10 H 2.145237 2.481628 1.082776 1.811864 0.000000 11 C 3.036191 3.867282 2.875501 2.880236 3.646855 12 H 3.280029 3.926480 3.518259 3.729492 4.291492 13 H 3.846012 4.783217 3.540878 3.216707 4.341328 14 C 2.706508 3.416891 2.100000 2.326624 2.548819 15 H 3.375074 4.120508 2.356895 2.262768 2.554587 16 H 2.757070 3.128811 2.367103 2.981777 2.511191 11 12 13 14 15 11 C 0.000000 12 H 1.081449 0.000000 13 H 1.081794 1.818729 0.000000 14 C 1.376894 2.143626 2.149178 0.000000 15 H 2.144710 3.085704 2.496029 1.083961 0.000000 16 H 2.145152 2.489009 3.084599 1.083709 1.818024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651230 -1.327648 0.511056 2 1 0 0.251230 -1.023115 1.472563 3 1 0 0.737688 -2.400111 0.401126 4 6 0 1.371863 -0.470515 -0.285515 5 1 0 2.052159 -0.860380 -1.043005 6 6 0 1.097927 0.919184 -0.288441 7 1 0 1.565115 1.532491 -1.058067 8 6 0 0.109289 1.446912 0.512359 9 1 0 -0.124854 1.025277 1.485316 10 1 0 -0.200567 2.478993 0.406507 11 6 0 -1.311022 -0.928777 -0.266951 12 1 0 -1.017203 -1.422717 -1.183044 13 1 0 -1.710628 -1.590392 0.489924 14 6 0 -1.562631 0.424711 -0.242485 15 1 0 -2.173674 0.861822 0.538881 16 1 0 -1.519211 1.014922 -1.150335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3915595 3.8644724 2.4548430 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0546644027 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000188 -0.000371 -0.007788 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112869649442 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0054 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 0.002611257 -0.000222686 0.002995569 2 1 -0.000159939 0.000072059 -0.000309650 3 1 -0.000027087 -0.000102468 -0.000135818 4 6 -0.000653152 -0.000151320 0.001095396 5 1 -0.000220296 -0.000029669 -0.000569005 6 6 0.000149247 -0.000426196 0.000266320 7 1 0.000018235 0.000076890 0.000109844 8 6 0.000442879 0.000018320 0.004819634 9 1 0.000007619 0.000084311 -0.000276790 10 1 0.000127483 -0.000068058 0.000063840 11 6 -0.001877777 -0.000007763 -0.002603048 12 1 -0.000025598 0.000675879 -0.000941870 13 1 0.000013812 -0.000142621 0.000028770 14 6 -0.000536530 -0.000078837 -0.004808832 15 1 -0.000118261 0.000131642 -0.000190357 16 1 0.000248110 0.000170518 0.000455996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819634 RMS 0.001269029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005027392 RMS 0.000902185 Search for a local minimum. Step number 15 out of a maximum of 68 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 11 12 13 14 15 DE= -7.22D-05 DEPred=-6.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 1.7619D+00 1.5648D-01 Trust test= 1.14D+00 RLast= 5.22D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00533 0.01672 0.02131 0.02246 0.02769 Eigenvalues --- 0.03026 0.03174 0.03324 0.03538 0.04108 Eigenvalues --- 0.05307 0.09025 0.10666 0.14041 0.15310 Eigenvalues --- 0.15677 0.15752 0.15965 0.16039 0.16165 Eigenvalues --- 0.16254 0.19196 0.20525 0.28509 0.30915 Eigenvalues --- 0.33543 0.35356 0.35523 0.35778 0.35823 Eigenvalues --- 0.35875 0.35935 0.35999 0.37234 0.45814 Eigenvalues --- 0.57778 0.58759 0.65180 0.82916 1.45878 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.72153103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16028 -0.16028 Iteration 1 RMS(Cart)= 0.00885476 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000786 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05036 -0.00005 0.00011 0.00021 0.00032 2.05068 R2 2.04382 0.00001 0.00007 0.00024 0.00031 2.04413 R3 2.59692 0.00004 -0.00014 -0.00042 -0.00057 2.59636 R4 4.05954 0.00305 0.00000 0.00000 0.00000 4.05954 R5 2.06023 -0.00056 0.00003 -0.00072 -0.00070 2.05952 R6 2.67669 -0.00049 0.00096 -0.00050 0.00046 2.67715 R7 5.90273 0.00084 0.00442 0.01484 0.01927 5.92200 R8 2.05862 0.00010 0.00008 0.00017 0.00024 2.05886 R9 2.60288 -0.00077 -0.00028 -0.00182 -0.00210 2.60078 R10 2.05211 -0.00001 0.00005 0.00012 0.00017 2.05228 R11 2.04615 -0.00010 0.00008 0.00008 0.00016 2.04631 R12 3.96843 0.00503 0.00000 0.00000 0.00000 3.96842 R13 2.04364 0.00081 0.00008 0.00106 0.00115 2.04479 R14 2.04429 0.00009 0.00001 0.00025 0.00026 2.04456 R15 2.60195 0.00037 -0.00032 -0.00053 -0.00085 2.60110 R16 2.04839 -0.00005 -0.00024 -0.00078 -0.00102 2.04737 R17 2.04791 0.00003 0.00022 0.00078 0.00100 2.04891 A1 1.97998 -0.00016 -0.00054 -0.00117 -0.00173 1.97825 A2 2.13168 0.00013 -0.00029 0.00195 0.00164 2.13332 A3 2.11489 0.00017 -0.00020 0.00240 0.00218 2.11707 A4 2.10240 0.00017 -0.00110 -0.00317 -0.00429 2.09811 A5 2.10799 0.00036 0.00076 0.00107 0.00182 2.10981 A6 2.06019 -0.00056 0.00034 0.00139 0.00174 2.06193 A7 1.02671 0.00124 0.00005 0.00393 0.00396 1.03067 A8 2.06108 0.00019 -0.00062 -0.00132 -0.00193 2.05915 A9 2.11007 -0.00040 0.00030 -0.00062 -0.00033 2.10975 A10 2.09770 0.00017 0.00017 0.00207 0.00224 2.09994 A11 2.12575 0.00001 0.00040 0.00051 0.00091 2.12666 A12 2.11036 0.00005 0.00060 0.00050 0.00110 2.11147 A13 1.97793 -0.00001 -0.00037 -0.00224 -0.00261 1.97532 A14 1.99730 -0.00035 -0.00014 -0.00089 -0.00104 1.99627 A15 2.11026 0.00066 -0.00013 0.00046 0.00033 2.11059 A16 2.11912 -0.00024 -0.00022 -0.00031 -0.00054 2.11858 A17 1.71810 0.00057 -0.00232 -0.00874 -0.01106 1.70703 A18 2.10856 0.00016 0.00048 0.00206 0.00254 2.11110 A19 2.10965 -0.00018 -0.00039 -0.00222 -0.00261 2.10704 A20 1.98978 0.00009 0.00013 0.00100 0.00113 1.99091 D1 2.75656 0.00042 -0.00209 0.01043 0.00835 2.76491 D2 -0.55831 0.00019 -0.00207 0.00566 0.00360 -0.55471 D3 -0.00648 0.00003 0.00145 0.00046 0.00191 -0.00458 D4 2.96183 -0.00021 0.00147 -0.00431 -0.00284 2.95899 D5 1.09291 0.00003 -0.00061 -0.00714 -0.00772 1.08519 D6 -1.88005 0.00017 -0.00067 -0.00248 -0.00313 -1.88318 D7 -2.95362 -0.00028 0.00060 -0.00164 -0.00103 -2.95466 D8 0.00725 -0.00054 -0.00031 -0.00061 -0.00091 0.00633 D9 0.01878 -0.00045 0.00048 -0.00674 -0.00627 0.01251 D10 2.97965 -0.00070 -0.00043 -0.00571 -0.00615 2.97350 D11 -0.04561 -0.00181 0.00045 0.00554 0.00600 -0.03960 D12 0.57590 -0.00012 -0.00077 -0.00079 -0.00156 0.57434 D13 -2.98271 0.00003 0.00095 -0.00482 -0.00388 -2.98659 D14 -2.75019 -0.00039 -0.00178 -0.00009 -0.00187 -2.75206 D15 -0.02561 -0.00024 -0.00006 -0.00413 -0.00419 -0.02980 D16 -2.00763 -0.00071 -0.00068 -0.00414 -0.00483 -2.01246 D17 1.48398 -0.00087 0.00085 -0.00183 -0.00100 1.48298 D18 2.76353 -0.00015 -0.00250 -0.01213 -0.01463 2.74890 D19 0.05312 -0.00037 -0.00313 -0.01467 -0.01780 0.03532 D20 -0.00355 -0.00032 -0.00087 -0.00957 -0.01045 -0.01400 D21 -2.71396 -0.00054 -0.00151 -0.01210 -0.01362 -2.72758 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.027478 0.001800 NO RMS Displacement 0.008885 0.001200 NO Predicted change in Energy=-2.272456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034475 -0.489979 -1.447708 2 1 0 -1.187374 -1.564315 -1.452566 3 1 0 -0.131108 -0.183264 -1.957560 4 6 0 -1.659105 0.334971 -0.543834 5 1 0 -1.245903 1.318908 -0.322672 6 6 0 -2.949093 0.024961 -0.047023 7 1 0 -3.474363 0.789841 0.523999 8 6 0 -3.606739 -1.114395 -0.451372 9 1 0 -3.073103 -2.028847 -0.693138 10 1 0 -4.643371 -1.282914 -0.187590 11 6 0 -2.499473 -0.435145 -3.017930 12 1 0 -2.218527 0.591701 -3.211581 13 1 0 -1.908361 -1.167975 -3.550967 14 6 0 -3.742275 -0.745604 -2.514288 15 1 0 -4.168112 -1.732497 -2.650327 16 1 0 -4.476185 0.031473 -2.332356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085173 0.000000 3 H 1.081709 1.810530 0.000000 4 C 1.373933 2.157686 2.145218 0.000000 5 H 2.140673 3.097267 2.484380 1.089853 0.000000 6 C 2.427518 2.757717 3.410946 1.416686 2.156650 7 H 3.388011 3.831342 4.275795 2.154608 2.441884 8 C 2.828272 2.656717 3.900720 2.429504 3.392798 9 H 2.663362 2.085305 3.695981 2.758499 3.831888 10 H 3.903943 3.690971 4.970165 3.413255 4.281415 11 C 2.148215 2.333880 2.607102 2.724051 3.451457 12 H 2.383959 2.967460 2.555476 2.737835 3.133787 13 H 2.376354 2.253929 2.582098 3.371028 4.128599 14 C 2.921493 2.885318 3.696850 3.064300 3.911171 15 H 3.579082 3.216787 4.379206 3.873868 4.823728 16 H 3.591641 3.759900 4.366495 3.350651 4.016346 6 7 8 9 10 6 C 0.000000 7 H 1.089503 0.000000 8 C 1.376274 2.143592 0.000000 9 H 2.156611 3.096358 1.086020 0.000000 10 H 2.144964 2.483798 1.082860 1.810452 0.000000 11 C 3.039761 3.872501 2.876567 2.876386 3.650457 12 H 3.296870 3.946003 3.529398 3.733649 4.305644 13 H 3.844977 4.784428 3.534805 3.203890 4.336565 14 C 2.703758 3.414756 2.100000 2.326176 2.552294 15 H 3.369252 4.113371 2.352146 2.262180 2.548150 16 H 2.748599 3.120502 2.367920 2.983386 2.521028 11 12 13 14 15 11 C 0.000000 12 H 1.082056 0.000000 13 H 1.081934 1.818749 0.000000 14 C 1.376443 2.143924 2.148567 0.000000 15 H 2.145369 3.085091 2.497261 1.083421 0.000000 16 H 2.143627 2.486747 3.085030 1.084238 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627983 -1.340229 0.508469 2 1 0 0.229978 -1.032010 1.469819 3 1 0 0.692633 -2.414096 0.395665 4 6 0 1.362683 -0.493571 -0.285936 5 1 0 2.031238 -0.897084 -1.046194 6 6 0 1.114268 0.901164 -0.286847 7 1 0 1.594312 1.505372 -1.055941 8 6 0 0.135534 1.444837 0.513546 9 1 0 -0.108635 1.025562 1.485158 10 1 0 -0.153813 2.483432 0.412633 11 6 0 -1.329860 -0.905975 -0.261659 12 1 0 -1.056704 -1.414986 -1.176613 13 1 0 -1.738908 -1.552031 0.503763 14 6 0 -1.551688 0.452396 -0.246943 15 1 0 -2.155002 0.910203 0.527800 16 1 0 -1.488617 1.033909 -1.159870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893970 3.8671635 2.4545515 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0595436354 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000180 -0.000040 0.009189 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112840960199 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0054 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 0.002489166 -0.000581508 0.002758538 2 1 -0.000047263 0.000098395 0.000031703 3 1 -0.000050481 0.000002444 0.000111223 4 6 -0.000244227 -0.000061467 0.000414148 5 1 -0.000282993 0.000203333 -0.000130523 6 6 0.000722067 0.000301935 0.000527181 7 1 -0.000104391 -0.000039717 0.000095733 8 6 0.000131472 -0.000876548 0.005202245 9 1 0.000093565 0.000110226 -0.000306308 10 1 0.000063753 0.000097561 -0.000079277 11 6 -0.001957321 0.000104770 -0.003251192 12 1 0.000086672 0.000357570 -0.000442106 13 1 -0.000036932 -0.000087708 -0.000078947 14 6 -0.000911900 0.000510976 -0.004909418 15 1 -0.000115053 -0.000070489 -0.000211134 16 1 0.000163866 -0.000069774 0.000268133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202245 RMS 0.001319410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005431070 RMS 0.000956649 Search for a local minimum. Step number 16 out of a maximum of 68 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 11 12 13 14 15 16 DE= -2.87D-05 DEPred=-2.27D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 1.7619D+00 1.2568D-01 Trust test= 1.26D+00 RLast= 4.19D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00540 0.01297 0.02127 0.02284 0.02782 Eigenvalues --- 0.02913 0.03161 0.03349 0.03524 0.04103 Eigenvalues --- 0.05495 0.08710 0.10727 0.14682 0.15368 Eigenvalues --- 0.15689 0.15737 0.15961 0.16036 0.16169 Eigenvalues --- 0.16295 0.19392 0.20565 0.28810 0.30793 Eigenvalues --- 0.33556 0.35423 0.35554 0.35748 0.35826 Eigenvalues --- 0.35878 0.35935 0.36005 0.37003 0.48808 Eigenvalues --- 0.57321 0.58313 0.65126 0.86050 1.34895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.22405988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31793 -0.24922 -0.06871 Iteration 1 RMS(Cart)= 0.00622332 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05068 -0.00009 0.00015 -0.00018 -0.00004 2.05064 R2 2.04413 -0.00009 0.00013 -0.00025 -0.00012 2.04402 R3 2.59636 0.00002 -0.00024 0.00005 -0.00020 2.59616 R4 4.05954 0.00353 0.00000 0.00000 0.00000 4.05954 R5 2.05952 -0.00037 -0.00021 -0.00008 -0.00029 2.05923 R6 2.67715 -0.00059 0.00056 -0.00063 -0.00007 2.67708 R7 5.92200 0.00073 0.00802 0.00112 0.00914 5.93114 R8 2.05886 0.00007 0.00011 0.00022 0.00033 2.05919 R9 2.60078 -0.00005 -0.00079 0.00032 -0.00047 2.60031 R10 2.05228 0.00002 0.00008 0.00017 0.00025 2.05253 R11 2.04631 -0.00010 0.00008 -0.00017 -0.00009 2.04622 R12 3.96842 0.00543 0.00000 0.00000 0.00000 3.96842 R13 2.04479 0.00060 0.00040 0.00048 0.00088 2.04567 R14 2.04456 0.00008 0.00009 0.00023 0.00032 2.04488 R15 2.60110 0.00077 -0.00041 0.00066 0.00026 2.60136 R16 2.04737 0.00014 -0.00043 0.00011 -0.00032 2.04705 R17 2.04891 -0.00012 0.00041 -0.00012 0.00029 2.04920 A1 1.97825 0.00008 -0.00078 -0.00012 -0.00090 1.97735 A2 2.13332 -0.00005 0.00040 -0.00047 -0.00008 2.13324 A3 2.11707 -0.00004 0.00060 -0.00049 0.00011 2.11718 A4 2.09811 0.00065 -0.00184 0.00063 -0.00122 2.09689 A5 2.10981 -0.00004 0.00090 -0.00118 -0.00028 2.10953 A6 2.06193 -0.00062 0.00070 0.00063 0.00134 2.06326 A7 1.03067 0.00092 0.00128 0.00120 0.00246 1.03313 A8 2.05915 0.00043 -0.00088 0.00094 0.00006 2.05921 A9 2.10975 -0.00058 0.00002 -0.00129 -0.00128 2.10847 A10 2.09994 0.00009 0.00079 0.00007 0.00086 2.10081 A11 2.12666 -0.00003 0.00046 0.00057 0.00103 2.12769 A12 2.11147 0.00002 0.00061 0.00001 0.00062 2.11208 A13 1.97532 0.00012 -0.00099 -0.00012 -0.00111 1.97421 A14 1.99627 -0.00040 -0.00039 -0.00104 -0.00143 1.99484 A15 2.11059 0.00076 0.00005 0.00092 0.00096 2.11155 A16 2.11858 -0.00031 -0.00027 -0.00042 -0.00069 2.11789 A17 1.70703 0.00127 -0.00451 -0.00014 -0.00465 1.70238 A18 2.11110 -0.00005 0.00101 -0.00030 0.00071 2.11181 A19 2.10704 0.00007 -0.00100 0.00005 -0.00094 2.10610 A20 1.99091 0.00001 0.00041 0.00005 0.00047 1.99138 D1 2.76491 0.00008 0.00176 -0.00007 0.00169 2.76660 D2 -0.55471 -0.00006 0.00026 0.00047 0.00073 -0.55398 D3 -0.00458 0.00013 0.00123 0.00351 0.00473 0.00016 D4 2.95899 -0.00001 -0.00027 0.00405 0.00377 2.96276 D5 1.08519 0.00016 -0.00271 -0.00280 -0.00549 1.07970 D6 -1.88318 0.00024 -0.00128 -0.00314 -0.00440 -1.88758 D7 -2.95466 -0.00029 -0.00007 -0.00315 -0.00322 -2.95787 D8 0.00633 -0.00062 -0.00042 -0.00489 -0.00531 0.00102 D9 0.01251 -0.00030 -0.00179 -0.00261 -0.00441 0.00810 D10 2.97350 -0.00063 -0.00214 -0.00436 -0.00651 2.96699 D11 -0.03960 -0.00149 0.00210 0.00305 0.00516 -0.03444 D12 0.57434 -0.00012 -0.00083 0.00062 -0.00020 0.57414 D13 -2.98659 0.00022 -0.00083 0.00190 0.00108 -2.98551 D14 -2.75206 -0.00042 -0.00136 -0.00108 -0.00244 -2.75449 D15 -0.02980 -0.00009 -0.00136 0.00020 -0.00116 -0.03096 D16 -2.01246 -0.00056 -0.00183 -0.00410 -0.00594 -2.01839 D17 1.48298 -0.00062 0.00005 -0.00240 -0.00237 1.48061 D18 2.74890 -0.00015 -0.00572 -0.00562 -0.01134 2.73757 D19 0.03532 -0.00023 -0.00700 -0.00509 -0.01208 0.02324 D20 -0.01400 -0.00022 -0.00370 -0.00370 -0.00740 -0.02140 D21 -2.72758 -0.00029 -0.00498 -0.00317 -0.00815 -2.73573 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.016474 0.001800 NO RMS Displacement 0.006230 0.001200 NO Predicted change in Energy=-1.030175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035496 -0.487569 -1.446654 2 1 0 -1.185782 -1.562260 -1.450112 3 1 0 -0.131926 -0.180391 -1.955736 4 6 0 -1.661184 0.336756 -0.543100 5 1 0 -1.250137 1.322219 -0.325510 6 6 0 -2.949484 0.023315 -0.044170 7 1 0 -3.475280 0.786277 0.529260 8 6 0 -3.605178 -1.115682 -0.451844 9 1 0 -3.070813 -2.028492 -0.698742 10 1 0 -4.641165 -1.287732 -0.188006 11 6 0 -2.498471 -0.438857 -3.018963 12 1 0 -2.214103 0.586058 -3.220299 13 1 0 -1.910538 -1.176419 -3.549327 14 6 0 -3.742431 -0.742980 -2.513944 15 1 0 -4.175299 -1.726383 -2.651713 16 1 0 -4.470280 0.039060 -2.328055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085153 0.000000 3 H 1.081648 1.809925 0.000000 4 C 1.373830 2.157531 2.145137 0.000000 5 H 2.139712 3.096625 2.483117 1.089698 0.000000 6 C 2.427203 2.757058 3.410897 1.416649 2.157332 7 H 3.388137 3.830841 4.276409 2.154756 2.443180 8 C 2.826206 2.655080 3.898710 2.428378 3.391982 9 H 2.660138 2.082132 3.692231 2.757840 3.831635 10 H 3.901962 3.688896 4.968331 3.412528 4.281335 11 C 2.148215 2.333769 2.607258 2.726266 3.451726 12 H 2.384871 2.967536 2.553826 2.745044 3.138625 13 H 2.379380 2.254074 2.587483 3.374801 4.131867 14 C 2.920932 2.887804 3.696465 3.062948 3.907150 15 H 3.584019 3.226142 4.384443 3.876025 4.823045 16 H 3.584961 3.758049 4.359827 3.341513 4.003249 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.376027 2.144036 0.000000 9 H 2.157105 3.097501 1.086152 0.000000 10 H 2.145069 2.485010 1.082812 1.809857 0.000000 11 C 3.044078 3.878788 2.876280 2.870181 3.650486 12 H 3.308362 3.961042 3.534876 3.732033 4.312368 13 H 3.847714 4.789099 3.531274 3.193447 4.332112 14 C 2.704766 3.416298 2.100000 2.323483 2.552345 15 H 3.370957 4.113645 2.353171 2.263903 2.545447 16 H 2.743939 3.116506 2.366853 2.981265 2.523765 11 12 13 14 15 11 C 0.000000 12 H 1.082521 0.000000 13 H 1.082104 1.818443 0.000000 14 C 1.376579 2.145009 2.148422 0.000000 15 H 2.145774 3.084957 2.497461 1.083252 0.000000 16 H 2.143312 2.487094 3.085639 1.084391 1.818943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610526 -1.347664 0.506949 2 1 0 0.218517 -1.035140 1.469350 3 1 0 0.661607 -2.422229 0.394415 4 6 0 1.356006 -0.510505 -0.287299 5 1 0 2.015874 -0.923543 -1.049805 6 6 0 1.127933 0.887662 -0.284834 7 1 0 1.617657 1.486965 -1.051907 8 6 0 0.154411 1.441483 0.514532 9 1 0 -0.099360 1.022531 1.483969 10 1 0 -0.121588 2.483934 0.416545 11 6 0 -1.343692 -0.889068 -0.258261 12 1 0 -1.082671 -1.408513 -1.171440 13 1 0 -1.762281 -1.524352 0.511250 14 6 0 -1.544596 0.472749 -0.250276 15 1 0 -2.145468 0.943528 0.518330 16 1 0 -1.465811 1.048885 -1.165570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3924034 3.8645226 2.4540248 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0574056367 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000054 0.000117 0.006651 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112827473268 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0054 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 0.002671685 -0.000732585 0.002628762 2 1 -0.000089450 0.000059767 0.000024835 3 1 -0.000082191 0.000070706 0.000007178 4 6 -0.000183763 -0.000029282 0.000296192 5 1 -0.000313392 0.000263265 0.000062412 6 6 0.000730482 0.000643456 0.000350138 7 1 -0.000075845 -0.000159708 0.000076298 8 6 -0.000090443 -0.001293021 0.005168364 9 1 0.000152917 0.000141164 -0.000162481 10 1 0.000027188 0.000146526 -0.000023371 11 6 -0.001990510 0.000165551 -0.003389806 12 1 0.000053735 0.000134334 -0.000115564 13 1 -0.000052372 -0.000052202 -0.000021452 14 6 -0.000789582 0.000912360 -0.004910399 15 1 -0.000058336 -0.000133913 -0.000071505 16 1 0.000089879 -0.000136417 0.000080402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168364 RMS 0.001335747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005480884 RMS 0.000906099 Search for a local minimum. Step number 17 out of a maximum of 68 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 11 12 13 14 15 16 17 DE= -1.35D-05 DEPred=-1.03D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.7619D+00 8.4265D-02 Trust test= 1.31D+00 RLast= 2.81D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00536 0.01063 0.02146 0.02254 0.02787 Eigenvalues --- 0.02982 0.03159 0.03466 0.03509 0.04105 Eigenvalues --- 0.05794 0.08383 0.11185 0.15236 0.15379 Eigenvalues --- 0.15674 0.15804 0.15966 0.16037 0.16169 Eigenvalues --- 0.16305 0.19480 0.20578 0.28740 0.30325 Eigenvalues --- 0.33579 0.35390 0.35645 0.35716 0.35830 Eigenvalues --- 0.35878 0.35960 0.36015 0.36687 0.49000 Eigenvalues --- 0.57624 0.58524 0.65478 0.80126 1.12985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-7.66073024D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74762 -0.79176 -0.08403 0.12817 Iteration 1 RMS(Cart)= 0.00440732 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05064 -0.00005 -0.00013 -0.00003 -0.00016 2.05048 R2 2.04402 -0.00005 -0.00016 -0.00001 -0.00017 2.04385 R3 2.59616 0.00029 -0.00001 0.00076 0.00075 2.59692 R4 4.05954 0.00340 0.00000 0.00000 0.00000 4.05954 R5 2.05923 -0.00015 -0.00021 0.00010 -0.00011 2.05912 R6 2.67708 -0.00044 -0.00084 0.00018 -0.00067 2.67641 R7 5.93114 0.00057 0.00245 -0.00078 0.00167 5.93281 R8 2.05919 -0.00004 0.00017 -0.00017 0.00000 2.05919 R9 2.60031 0.00027 -0.00003 0.00072 0.00069 2.60101 R10 2.05253 -0.00001 0.00014 -0.00003 0.00010 2.05264 R11 2.04622 -0.00005 -0.00014 -0.00007 -0.00020 2.04601 R12 3.96842 0.00548 0.00000 0.00000 0.00000 3.96842 R13 2.04567 0.00023 0.00054 -0.00020 0.00034 2.04601 R14 2.04488 0.00002 0.00022 -0.00006 0.00015 2.04503 R15 2.60136 0.00061 0.00049 0.00041 0.00090 2.60226 R16 2.04705 0.00015 0.00000 0.00019 0.00019 2.04724 R17 2.04920 -0.00014 -0.00001 -0.00023 -0.00024 2.04896 A1 1.97735 0.00011 -0.00017 0.00059 0.00042 1.97777 A2 2.13324 -0.00006 0.00010 -0.00039 -0.00028 2.13296 A3 2.11718 -0.00003 0.00015 -0.00018 -0.00003 2.11714 A4 2.09689 0.00058 0.00016 0.00082 0.00098 2.09787 A5 2.10953 0.00000 -0.00090 0.00026 -0.00064 2.10888 A6 2.06326 -0.00058 0.00065 -0.00143 -0.00078 2.06248 A7 1.03313 0.00092 0.00163 0.00208 0.00370 1.03683 A8 2.05921 0.00034 0.00062 0.00089 0.00151 2.06073 A9 2.10847 -0.00030 -0.00118 0.00016 -0.00102 2.10745 A10 2.10081 -0.00006 0.00041 -0.00103 -0.00063 2.10018 A11 2.12769 -0.00013 0.00041 -0.00068 -0.00027 2.12742 A12 2.11208 -0.00004 -0.00007 -0.00001 -0.00008 2.11200 A13 1.97421 0.00022 -0.00042 0.00110 0.00068 1.97489 A14 1.99484 -0.00020 -0.00091 0.00030 -0.00061 1.99423 A15 2.11155 0.00048 0.00081 0.00033 0.00114 2.11270 A16 2.11789 -0.00020 -0.00031 -0.00031 -0.00062 2.11727 A17 1.70238 0.00087 -0.00113 -0.00083 -0.00197 1.70042 A18 2.11181 -0.00007 0.00003 -0.00013 -0.00010 2.11172 A19 2.10610 0.00011 -0.00028 0.00014 -0.00014 2.10596 A20 1.99138 -0.00002 0.00020 0.00007 0.00026 1.99164 D1 2.76660 0.00006 0.00256 0.00220 0.00477 2.77137 D2 -0.55398 0.00001 0.00204 -0.00026 0.00178 -0.55220 D3 0.00016 -0.00001 0.00229 0.00203 0.00432 0.00448 D4 2.96276 -0.00007 0.00177 -0.00044 0.00133 2.96409 D5 1.07970 0.00028 -0.00328 -0.00182 -0.00510 1.07460 D6 -1.88758 0.00028 -0.00262 0.00042 -0.00220 -1.88978 D7 -2.95787 -0.00025 -0.00284 -0.00190 -0.00474 -2.96262 D8 0.00102 -0.00044 -0.00369 -0.00191 -0.00560 -0.00458 D9 0.00810 -0.00019 -0.00340 -0.00410 -0.00750 0.00060 D10 2.96699 -0.00038 -0.00425 -0.00411 -0.00835 2.95863 D11 -0.03444 -0.00089 0.00323 0.00225 0.00548 -0.02896 D12 0.57414 -0.00007 0.00054 0.00048 0.00101 0.57516 D13 -2.98551 0.00011 0.00022 0.00190 0.00213 -2.98338 D14 -2.75449 -0.00022 -0.00032 0.00067 0.00036 -2.75414 D15 -0.03096 -0.00004 -0.00063 0.00210 0.00147 -0.02949 D16 -2.01839 -0.00034 -0.00368 -0.00096 -0.00464 -2.02303 D17 1.48061 -0.00052 -0.00240 -0.00184 -0.00424 1.47636 D18 2.73757 0.00006 -0.00584 0.00084 -0.00500 2.73257 D19 0.02324 0.00001 -0.00575 0.00061 -0.00514 0.01810 D20 -0.02140 -0.00014 -0.00437 -0.00024 -0.00461 -0.02601 D21 -2.73573 -0.00018 -0.00428 -0.00047 -0.00475 -2.74048 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.012132 0.001800 NO RMS Displacement 0.004404 0.001200 NO Predicted change in Energy=-5.753126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036811 -0.487185 -1.445836 2 1 0 -1.186488 -1.561880 -1.447704 3 1 0 -0.134145 -0.179765 -1.956186 4 6 0 -1.662622 0.337963 -0.542511 5 1 0 -1.255434 1.325854 -0.329000 6 6 0 -2.949110 0.022370 -0.041268 7 1 0 -3.475269 0.782423 0.535680 8 6 0 -3.604537 -1.116142 -0.451955 9 1 0 -3.069428 -2.027566 -0.702577 10 1 0 -4.640210 -1.289407 -0.188124 11 6 0 -2.496970 -0.440547 -3.020824 12 1 0 -2.209999 0.583037 -3.226162 13 1 0 -1.911203 -1.181166 -3.549489 14 6 0 -3.741437 -0.741167 -2.513666 15 1 0 -4.177866 -1.723041 -2.651903 16 1 0 -4.466039 0.043137 -2.325388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085069 0.000000 3 H 1.081559 1.810034 0.000000 4 C 1.374229 2.157656 2.145404 0.000000 5 H 2.140615 3.097621 2.484333 1.089641 0.000000 6 C 2.426797 2.755856 3.410542 1.416296 2.156478 7 H 3.388863 3.829894 4.277653 2.155396 2.443492 8 C 2.824288 2.652764 3.896554 2.427685 3.390685 9 H 2.656452 2.077869 3.688061 2.756892 3.830869 10 H 3.899985 3.686323 4.966082 3.411738 4.279736 11 C 2.148215 2.334407 2.604689 2.728415 3.450725 12 H 2.385646 2.968359 2.550269 2.749848 3.139510 13 H 2.381496 2.255583 2.588310 3.378085 4.133610 14 C 2.918864 2.887491 3.693035 3.061281 3.901993 15 H 3.584433 3.228685 4.383765 3.876044 4.819984 16 H 3.579728 3.755244 4.353309 3.335374 3.992357 6 7 8 9 10 6 C 0.000000 7 H 1.089676 0.000000 8 C 1.376393 2.143987 0.000000 9 H 2.157324 3.097423 1.086208 0.000000 10 H 2.145261 2.484645 1.082703 1.810220 0.000000 11 C 3.049013 3.886058 2.877885 2.867160 3.652154 12 H 3.317256 3.973931 3.539516 3.731266 4.317598 13 H 3.851411 4.794851 3.530768 3.187912 4.331047 14 C 2.706201 3.419164 2.100000 2.320874 2.552745 15 H 3.372198 4.114812 2.353042 2.263015 2.544014 16 H 2.742027 3.116710 2.365558 2.978564 2.524659 11 12 13 14 15 11 C 0.000000 12 H 1.082701 0.000000 13 H 1.082186 1.818304 0.000000 14 C 1.377054 2.146269 2.148554 0.000000 15 H 2.146229 3.085493 2.497408 1.083353 0.000000 16 H 2.143552 2.488495 3.086183 1.084265 1.819076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581766 -1.358643 0.507062 2 1 0 0.197777 -1.037261 1.469684 3 1 0 0.608787 -2.433966 0.394273 4 6 0 1.344991 -0.537905 -0.288163 5 1 0 1.991834 -0.964177 -1.054455 6 6 0 1.148590 0.864699 -0.283385 7 1 0 1.653095 1.455712 -1.047304 8 6 0 0.184406 1.437542 0.514524 9 1 0 -0.080925 1.021794 1.482305 10 1 0 -0.069729 2.485491 0.417241 11 6 0 -1.363859 -0.862542 -0.256649 12 1 0 -1.116350 -1.391686 -1.168234 13 1 0 -1.796345 -1.485290 0.515534 14 6 0 -1.533291 0.504042 -0.252348 15 1 0 -2.125740 0.990299 0.513297 16 1 0 -1.438012 1.075932 -1.168587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3946444 3.8618027 2.4535092 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0532828449 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000175 0.000146 0.010465 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112818908944 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0054 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 0.002536486 -0.000351366 0.002579426 2 1 -0.000046502 0.000023431 0.000073455 3 1 -0.000033857 0.000072746 0.000024425 4 6 -0.000060982 -0.000134449 -0.000062068 5 1 -0.000112332 0.000171082 0.000151346 6 6 0.000317890 0.000372210 0.000154343 7 1 -0.000009389 -0.000119482 0.000033159 8 6 0.000071862 -0.001199185 0.005132017 9 1 0.000123519 0.000102988 -0.000042886 10 1 0.000016090 0.000116352 0.000010873 11 6 -0.002216784 0.000053842 -0.002963007 12 1 -0.000031584 0.000019594 0.000033742 13 1 -0.000079902 -0.000016987 -0.000016060 14 6 -0.000493474 0.001056505 -0.005031751 15 1 -0.000002550 -0.000080040 -0.000035361 16 1 0.000021511 -0.000087241 -0.000041651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132017 RMS 0.001305590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005349019 RMS 0.000847772 Search for a local minimum. Step number 18 out of a maximum of 68 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 11 12 13 14 15 16 17 18 DE= -8.56D-06 DEPred=-5.75D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.7619D+00 6.4435D-02 Trust test= 1.49D+00 RLast= 2.15D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00529 0.01094 0.02204 0.02227 0.02787 Eigenvalues --- 0.03035 0.03152 0.03396 0.03555 0.04099 Eigenvalues --- 0.05789 0.08232 0.11596 0.14566 0.15382 Eigenvalues --- 0.15626 0.15922 0.15995 0.16121 0.16171 Eigenvalues --- 0.16330 0.19161 0.20539 0.28095 0.30573 Eigenvalues --- 0.33541 0.35106 0.35576 0.35727 0.35830 Eigenvalues --- 0.35873 0.35995 0.36009 0.36533 0.41433 Eigenvalues --- 0.57772 0.59015 0.65092 0.74574 1.03634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.71366916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44470 -0.44732 -0.14730 0.13390 0.01601 Iteration 1 RMS(Cart)= 0.00179957 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05048 -0.00002 -0.00013 0.00000 -0.00013 2.05036 R2 2.04385 -0.00002 -0.00013 0.00002 -0.00011 2.04374 R3 2.59692 0.00005 0.00044 0.00001 0.00045 2.59737 R4 4.05954 0.00338 0.00000 0.00000 0.00000 4.05954 R5 2.05912 -0.00006 0.00006 0.00015 0.00021 2.05933 R6 2.67641 -0.00019 -0.00046 -0.00018 -0.00064 2.67577 R7 5.93281 0.00037 -0.00261 0.00481 0.00220 5.93501 R8 2.05919 -0.00006 -0.00005 -0.00012 -0.00017 2.05902 R9 2.60101 0.00013 0.00065 -0.00009 0.00056 2.60156 R10 2.05264 -0.00002 0.00002 -0.00004 -0.00003 2.05261 R11 2.04601 -0.00003 -0.00012 -0.00008 -0.00021 2.04581 R12 3.96842 0.00535 0.00000 0.00000 0.00000 3.96842 R13 2.04601 0.00006 -0.00003 0.00000 -0.00003 2.04598 R14 2.04503 -0.00002 0.00003 -0.00007 -0.00004 2.04499 R15 2.60226 0.00018 0.00056 0.00001 0.00057 2.60282 R16 2.04724 0.00008 0.00026 0.00004 0.00030 2.04754 R17 2.04896 -0.00008 -0.00028 -0.00006 -0.00034 2.04862 A1 1.97777 0.00011 0.00050 0.00044 0.00094 1.97872 A2 2.13296 -0.00007 -0.00034 -0.00043 -0.00078 2.13218 A3 2.11714 -0.00005 -0.00032 -0.00021 -0.00053 2.11661 A4 2.09787 0.00017 0.00119 0.00024 0.00144 2.09931 A5 2.10888 0.00012 -0.00063 0.00037 -0.00026 2.10862 A6 2.06248 -0.00028 -0.00065 -0.00041 -0.00106 2.06142 A7 1.03683 0.00063 0.00104 -0.00104 0.00000 1.03683 A8 2.06073 0.00014 0.00102 0.00029 0.00131 2.06204 A9 2.10745 -0.00010 -0.00043 -0.00005 -0.00048 2.10698 A10 2.10018 -0.00005 -0.00063 -0.00002 -0.00065 2.09953 A11 2.12742 -0.00013 -0.00030 -0.00092 -0.00122 2.12621 A12 2.11200 -0.00005 -0.00026 -0.00037 -0.00064 2.11137 A13 1.97489 0.00018 0.00073 0.00071 0.00144 1.97633 A14 1.99423 -0.00001 -0.00010 0.00038 0.00028 1.99450 A15 2.11270 0.00013 0.00047 -0.00044 0.00003 2.11272 A16 2.11727 -0.00011 -0.00017 -0.00043 -0.00059 2.11668 A17 1.70042 0.00071 0.00103 -0.00110 -0.00007 1.70035 A18 2.11172 -0.00008 -0.00047 -0.00036 -0.00083 2.11088 A19 2.10596 0.00007 0.00037 -0.00015 0.00022 2.10618 A20 1.99164 0.00000 -0.00007 0.00001 -0.00006 1.99158 D1 2.77137 -0.00005 0.00107 -0.00155 -0.00047 2.77089 D2 -0.55220 0.00001 0.00046 -0.00028 0.00017 -0.55203 D3 0.00448 -0.00004 0.00148 -0.00097 0.00051 0.00499 D4 2.96409 0.00002 0.00086 0.00030 0.00116 2.96525 D5 1.07460 0.00030 -0.00104 0.00035 -0.00070 1.07390 D6 -1.88978 0.00020 -0.00043 -0.00096 -0.00140 -1.89119 D7 -2.96262 -0.00015 -0.00201 -0.00186 -0.00387 -2.96648 D8 -0.00458 -0.00020 -0.00231 -0.00050 -0.00280 -0.00739 D9 0.00060 -0.00005 -0.00243 -0.00055 -0.00298 -0.00238 D10 2.95863 -0.00010 -0.00273 0.00081 -0.00192 2.95672 D11 -0.02896 -0.00014 0.00148 -0.00033 0.00115 -0.02781 D12 0.57516 -0.00002 0.00076 0.00022 0.00098 0.57614 D13 -2.98338 0.00002 0.00143 -0.00129 0.00014 -2.98325 D14 -2.75414 -0.00006 0.00062 0.00165 0.00228 -2.75186 D15 -0.02949 -0.00001 0.00129 0.00014 0.00143 -0.02806 D16 -2.02303 -0.00009 -0.00125 -0.00112 -0.00237 -2.02540 D17 1.47636 -0.00011 -0.00182 0.00040 -0.00141 1.47495 D18 2.73257 0.00001 0.00025 -0.00139 -0.00114 2.73143 D19 0.01810 0.00006 0.00073 -0.00001 0.00072 0.01882 D20 -0.02601 -0.00003 -0.00038 0.00007 -0.00031 -0.02632 D21 -2.74048 0.00002 0.00010 0.00145 0.00155 -2.73893 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007826 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-1.627754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037546 -0.487390 -1.445735 2 1 0 -1.187344 -1.562002 -1.445788 3 1 0 -0.134979 -0.179997 -1.956156 4 6 0 -1.663021 0.338542 -0.542530 5 1 0 -1.256902 1.326980 -0.328942 6 6 0 -2.948585 0.022616 -0.040081 7 1 0 -3.474321 0.780584 0.539822 8 6 0 -3.604587 -1.115425 -0.452144 9 1 0 -3.068660 -2.026036 -0.703909 10 1 0 -4.639885 -1.288541 -0.187193 11 6 0 -2.496421 -0.441085 -3.021922 12 1 0 -2.209208 0.582341 -3.227639 13 1 0 -1.911913 -1.182204 -3.551233 14 6 0 -3.741026 -0.741272 -2.514035 15 1 0 -4.177593 -1.723126 -2.653227 16 1 0 -4.465577 0.042935 -2.326202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085002 0.000000 3 H 1.081503 1.810493 0.000000 4 C 1.374467 2.157362 2.145258 0.000000 5 H 2.141793 3.098128 2.485461 1.089753 0.000000 6 C 2.426528 2.754813 3.410099 1.415959 2.155597 7 H 3.389404 3.828918 4.278297 2.155851 2.443408 8 C 2.823358 2.651382 3.895544 2.427317 3.390006 9 H 2.653895 2.074864 3.685440 2.755556 3.829592 10 H 3.899053 3.684954 4.965107 3.411068 4.278506 11 C 2.148215 2.335452 2.603927 2.729425 3.451753 12 H 2.385854 2.969411 2.549560 2.750922 3.140672 13 H 2.383361 2.258793 2.589631 3.380372 4.136206 14 C 2.917966 2.887220 3.691861 3.061198 3.901687 15 H 3.583988 3.228848 4.382908 3.876672 4.820360 16 H 3.578808 3.754699 4.352093 3.335145 3.991668 6 7 8 9 10 6 C 0.000000 7 H 1.089587 0.000000 8 C 1.376688 2.143784 0.000000 9 H 2.156863 3.096536 1.086194 0.000000 10 H 2.145057 2.483620 1.082594 1.810979 0.000000 11 C 3.051368 3.890344 2.878633 2.865783 3.653534 12 H 3.319713 3.979142 3.540179 3.729812 4.318878 13 H 3.854150 4.798998 3.531850 3.187063 4.332425 14 C 2.707754 3.422457 2.100000 2.319321 2.553751 15 H 3.374404 4.118095 2.354231 2.263035 2.546351 16 H 2.743725 3.121027 2.365417 2.977223 2.525584 11 12 13 14 15 11 C 0.000000 12 H 1.082687 0.000000 13 H 1.082164 1.818438 0.000000 14 C 1.377354 2.146543 2.148455 0.000000 15 H 2.146137 3.085395 2.496461 1.083514 0.000000 16 H 2.143800 2.488925 3.085915 1.084083 1.819025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568380 -1.363361 0.507234 2 1 0 0.188766 -1.037417 1.469982 3 1 0 0.585065 -2.438833 0.394405 4 6 0 1.339869 -0.550408 -0.288424 5 1 0 1.982611 -0.981949 -1.055377 6 6 0 1.158170 0.853834 -0.282850 7 1 0 1.670594 1.441429 -1.044003 8 6 0 0.198002 1.435590 0.513961 9 1 0 -0.071947 1.020973 1.480934 10 1 0 -0.044938 2.486091 0.416818 11 6 0 -1.372841 -0.850320 -0.256493 12 1 0 -1.130428 -1.382132 -1.167877 13 1 0 -1.812666 -1.468058 0.515538 14 6 0 -1.528531 0.518201 -0.252511 15 1 0 -2.117391 1.009733 0.512761 16 1 0 -1.427957 1.088945 -1.168683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3966118 3.8592813 2.4527198 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470665736 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000034 0.000082 0.004757 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112816812866 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0054 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 0.002425766 -0.000114316 0.002504045 2 1 -0.000024616 -0.000006199 0.000014826 3 1 -0.000016531 0.000030781 -0.000011764 4 6 -0.000010244 -0.000081758 -0.000023881 5 1 -0.000004117 0.000073393 0.000052960 6 6 0.000071693 0.000182817 0.000092085 7 1 0.000016716 -0.000022439 -0.000015728 8 6 0.000216530 -0.001093317 0.005019649 9 1 0.000040123 0.000011827 -0.000020821 10 1 -0.000010777 0.000048746 -0.000044463 11 6 -0.002258749 0.000038089 -0.002644798 12 1 -0.000030463 0.000007267 0.000039018 13 1 -0.000020464 -0.000000894 0.000029076 14 6 -0.000403659 0.000972343 -0.005018932 15 1 0.000012362 -0.000022257 0.000034336 16 1 -0.000003569 -0.000024084 -0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019649 RMS 0.001267230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073504 RMS 0.000800184 Search for a local minimum. Step number 19 out of a maximum of 68 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 11 12 13 14 15 16 17 18 19 DE= -2.10D-06 DEPred=-1.63D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 1.7619D+00 2.6856D-02 Trust test= 1.29D+00 RLast= 8.95D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00548 0.01107 0.02166 0.02207 0.02949 Eigenvalues --- 0.02975 0.03111 0.03343 0.03599 0.04193 Eigenvalues --- 0.05815 0.07846 0.10417 0.13251 0.15396 Eigenvalues --- 0.15582 0.15783 0.15970 0.16058 0.16194 Eigenvalues --- 0.16266 0.18889 0.20439 0.28157 0.30832 Eigenvalues --- 0.33391 0.35049 0.35504 0.35713 0.35831 Eigenvalues --- 0.35852 0.35898 0.36011 0.36645 0.40611 Eigenvalues --- 0.57929 0.59444 0.64872 0.78355 1.03386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.35527060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85010 0.38213 -0.35645 0.06942 0.05480 Iteration 1 RMS(Cart)= 0.00068246 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05036 0.00001 -0.00003 0.00002 -0.00001 2.05035 R2 2.04374 0.00000 -0.00003 0.00000 -0.00002 2.04372 R3 2.59737 0.00001 0.00016 0.00000 0.00016 2.59753 R4 4.05954 0.00325 0.00000 0.00000 0.00000 4.05954 R5 2.05933 -0.00003 0.00002 0.00016 0.00018 2.05952 R6 2.67577 0.00001 -0.00008 -0.00001 -0.00008 2.67569 R7 5.93501 0.00024 -0.00213 0.00330 0.00117 5.93617 R8 2.05902 -0.00003 -0.00003 -0.00006 -0.00009 2.05893 R9 2.60156 0.00015 0.00025 0.00012 0.00037 2.60193 R10 2.05261 0.00001 -0.00001 0.00004 0.00003 2.05264 R11 2.04581 -0.00001 -0.00001 -0.00006 -0.00007 2.04573 R12 3.96842 0.00507 0.00000 0.00000 0.00000 3.96842 R13 2.04598 0.00000 -0.00009 0.00002 -0.00007 2.04591 R14 2.04499 -0.00002 -0.00001 -0.00004 -0.00006 2.04494 R15 2.60282 0.00005 0.00014 0.00004 0.00018 2.60300 R16 2.04754 0.00001 0.00009 0.00000 0.00010 2.04764 R17 2.04862 -0.00002 -0.00009 -0.00002 -0.00011 2.04851 A1 1.97872 0.00004 0.00016 0.00027 0.00043 1.97915 A2 2.13218 -0.00002 -0.00003 -0.00015 -0.00018 2.13200 A3 2.11661 -0.00001 -0.00006 -0.00005 -0.00011 2.11650 A4 2.09931 -0.00011 0.00040 0.00001 0.00042 2.09972 A5 2.10862 0.00015 -0.00017 0.00023 0.00005 2.10867 A6 2.06142 -0.00002 -0.00028 -0.00020 -0.00049 2.06093 A7 1.03683 0.00058 0.00034 -0.00066 -0.00032 1.03651 A8 2.06204 0.00000 0.00025 -0.00009 0.00017 2.06220 A9 2.10698 0.00000 0.00001 -0.00004 -0.00003 2.10695 A10 2.09953 0.00000 -0.00028 0.00007 -0.00021 2.09932 A11 2.12621 -0.00003 -0.00006 -0.00019 -0.00025 2.12596 A12 2.11137 0.00000 -0.00006 0.00000 -0.00006 2.11131 A13 1.97633 0.00005 0.00022 0.00040 0.00062 1.97696 A14 1.99450 0.00005 0.00005 0.00035 0.00040 1.99491 A15 2.11272 -0.00005 0.00012 -0.00037 -0.00025 2.11247 A16 2.11668 -0.00001 0.00006 -0.00007 -0.00001 2.11667 A17 1.70035 0.00047 0.00074 -0.00056 0.00018 1.70052 A18 2.11088 -0.00001 -0.00012 0.00004 -0.00008 2.11080 A19 2.10618 0.00003 0.00020 0.00009 0.00029 2.10646 A20 1.99158 -0.00001 -0.00005 0.00011 0.00006 1.99164 D1 2.77089 -0.00004 0.00051 -0.00051 0.00000 2.77090 D2 -0.55203 0.00005 0.00010 -0.00029 -0.00019 -0.55222 D3 0.00499 -0.00006 0.00023 -0.00077 -0.00053 0.00446 D4 2.96525 0.00002 -0.00018 -0.00055 -0.00073 2.96452 D5 1.07390 0.00025 0.00003 -0.00005 -0.00004 1.07386 D6 -1.89119 0.00015 0.00042 -0.00031 0.00010 -1.89108 D7 -2.96648 -0.00003 -0.00007 0.00040 0.00033 -2.96615 D8 -0.00739 -0.00004 -0.00017 0.00005 -0.00012 -0.00750 D9 -0.00238 0.00005 -0.00040 0.00063 0.00023 -0.00215 D10 2.95672 0.00003 -0.00051 0.00029 -0.00022 2.95650 D11 -0.02781 0.00024 0.00013 -0.00020 -0.00007 -0.02788 D12 0.57614 -0.00001 0.00020 0.00026 0.00046 0.57660 D13 -2.98325 0.00005 0.00055 0.00097 0.00152 -2.98173 D14 -2.75186 -0.00002 0.00015 -0.00011 0.00004 -2.75182 D15 -0.02806 0.00004 0.00050 0.00060 0.00110 -0.02696 D16 -2.02540 0.00005 0.00028 0.00027 0.00055 -2.02485 D17 1.47495 0.00005 -0.00042 0.00055 0.00013 1.47508 D18 2.73143 0.00004 0.00122 0.00002 0.00124 2.73267 D19 0.01882 0.00001 0.00118 -0.00066 0.00051 0.01933 D20 -0.02632 0.00003 0.00047 0.00024 0.00071 -0.02561 D21 -2.73893 0.00000 0.00042 -0.00045 -0.00002 -2.73895 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002161 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-3.217093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037503 -0.487403 -1.445890 2 1 0 -1.187532 -1.561977 -1.446047 3 1 0 -0.135327 -0.179663 -1.956771 4 6 0 -1.662688 0.338394 -0.542230 5 1 0 -1.256714 1.326896 -0.328169 6 6 0 -2.948206 0.022647 -0.039673 7 1 0 -3.473885 0.780523 0.540315 8 6 0 -3.604706 -1.115176 -0.452195 9 1 0 -3.068876 -2.025842 -0.704031 10 1 0 -4.640378 -1.287398 -0.188280 11 6 0 -2.496417 -0.441126 -3.022042 12 1 0 -2.209544 0.582426 -3.227405 13 1 0 -1.911666 -1.182187 -3.551105 14 6 0 -3.741078 -0.741568 -2.514189 15 1 0 -4.177023 -1.723852 -2.652699 16 1 0 -4.466026 0.042226 -2.326504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.081492 1.810737 0.000000 4 C 1.374553 2.157329 2.145260 0.000000 5 H 2.142203 3.098391 2.485875 1.089850 0.000000 6 C 2.426599 2.754795 3.410056 1.415915 2.155328 7 H 3.389484 3.828884 4.278243 2.155879 2.443079 8 C 2.823484 2.651434 3.895578 2.427428 3.390009 9 H 2.653983 2.074900 3.685572 2.755568 3.829628 10 H 3.899011 3.685040 4.964889 3.411029 4.278233 11 C 2.148215 2.335219 2.603442 2.729875 3.452494 12 H 2.385793 2.969211 2.549052 2.751139 3.141288 13 H 2.383027 2.258292 2.588888 3.380456 4.136639 14 C 2.918079 2.886971 3.691598 3.061805 3.902473 15 H 3.583544 3.227890 4.382254 3.876702 4.820654 16 H 3.579212 3.754624 4.352114 3.336173 3.992919 6 7 8 9 10 6 C 0.000000 7 H 1.089541 0.000000 8 C 1.376884 2.143797 0.000000 9 H 2.156905 3.096468 1.086208 0.000000 10 H 2.145169 2.483517 1.082556 1.811331 0.000000 11 C 3.051839 3.890791 2.878674 2.865695 3.652800 12 H 3.319730 3.979135 3.539791 3.729467 4.317577 13 H 3.854374 4.799216 3.531872 3.186960 4.331919 14 C 2.708487 3.423178 2.100000 2.319027 2.552748 15 H 3.374634 4.118451 2.353774 2.261967 2.545299 16 H 2.744769 3.122191 2.365267 2.976802 2.523945 11 12 13 14 15 11 C 0.000000 12 H 1.082649 0.000000 13 H 1.082134 1.818618 0.000000 14 C 1.377448 2.146447 2.148508 0.000000 15 H 2.146215 3.085479 2.496473 1.083565 0.000000 16 H 2.144007 2.489006 3.086032 1.084025 1.819054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568486 -1.363340 0.507127 2 1 0 0.188548 -1.037411 1.469747 3 1 0 0.584970 -2.438740 0.393692 4 6 0 1.340327 -0.550163 -0.288111 5 1 0 1.983599 -0.981164 -1.055061 6 6 0 1.158476 0.854014 -0.282579 7 1 0 1.670898 1.441792 -1.043526 8 6 0 0.197577 1.435668 0.513764 9 1 0 -0.072475 1.020976 1.480692 10 1 0 -0.046375 2.485795 0.415543 11 6 0 -1.372782 -0.850623 -0.256697 12 1 0 -1.129970 -1.381875 -1.168258 13 1 0 -1.812200 -1.468624 0.515313 14 6 0 -1.528911 0.517941 -0.252407 15 1 0 -2.117229 1.009143 0.513567 16 1 0 -1.428801 1.089127 -1.168286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969320 3.8584721 2.4522214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0440181647 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000052 -0.000099 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112816551380 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0054 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 0.002359731 -0.000028222 0.002548122 2 1 0.000000514 -0.000005542 0.000018525 3 1 0.000000663 0.000008425 0.000006968 4 6 0.000000665 -0.000079889 -0.000041725 5 1 0.000021499 0.000016785 0.000012796 6 6 -0.000049182 0.000003577 -0.000013053 7 1 0.000020495 -0.000007226 -0.000001134 8 6 0.000318142 -0.000921682 0.005006531 9 1 0.000016664 0.000009834 0.000010330 10 1 0.000002501 0.000012378 0.000012426 11 6 -0.002371181 0.000035025 -0.002546987 12 1 -0.000018739 0.000016782 0.000004867 13 1 -0.000022332 0.000004701 0.000007768 14 6 -0.000287530 0.000927181 -0.005000015 15 1 0.000008530 0.000008031 -0.000006492 16 1 -0.000000439 -0.000000157 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006531 RMS 0.001259519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005087249 RMS 0.000802265 Search for a local minimum. Step number 20 out of a maximum of 68 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 11 12 13 14 15 16 17 18 19 20 DE= -2.61D-07 DEPred=-3.22D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 3.27D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00546 0.01066 0.01987 0.02242 0.02957 Eigenvalues --- 0.02964 0.03161 0.03417 0.03838 0.05186 Eigenvalues --- 0.05892 0.07800 0.09791 0.12820 0.15426 Eigenvalues --- 0.15553 0.15687 0.15990 0.16033 0.16257 Eigenvalues --- 0.16306 0.18757 0.20423 0.28485 0.30482 Eigenvalues --- 0.33180 0.35150 0.35493 0.35704 0.35798 Eigenvalues --- 0.35849 0.35905 0.36013 0.36430 0.44874 Eigenvalues --- 0.57754 0.58884 0.67231 0.77393 1.02226 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.21562152D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95058 0.15869 -0.19275 0.07892 0.00455 Iteration 1 RMS(Cart)= 0.00029039 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 0.00001 0.00000 0.00002 0.00002 2.05037 R2 2.04372 0.00000 0.00000 -0.00001 0.00000 2.04372 R3 2.59753 -0.00008 -0.00002 -0.00004 -0.00006 2.59747 R4 4.05954 0.00326 0.00000 0.00000 0.00000 4.05954 R5 2.05952 -0.00005 0.00002 0.00006 0.00009 2.05960 R6 2.67569 0.00003 -0.00001 -0.00002 -0.00003 2.67566 R7 5.93617 0.00020 0.00000 0.00049 0.00050 5.93667 R8 2.05893 -0.00002 -0.00002 -0.00004 -0.00005 2.05888 R9 2.60193 -0.00002 -0.00001 0.00002 0.00000 2.60194 R10 2.05264 0.00000 -0.00001 0.00001 0.00000 2.05263 R11 2.04573 0.00000 0.00000 -0.00001 -0.00001 2.04573 R12 3.96842 0.00509 0.00000 0.00000 0.00000 3.96842 R13 2.04591 0.00000 -0.00003 0.00006 0.00003 2.04594 R14 2.04494 -0.00002 -0.00002 -0.00004 -0.00006 2.04488 R15 2.60300 -0.00006 -0.00002 -0.00001 -0.00003 2.60297 R16 2.04764 -0.00001 0.00001 -0.00002 -0.00001 2.04763 R17 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04849 A1 1.97915 0.00002 0.00005 0.00006 0.00011 1.97926 A2 2.13200 -0.00001 -0.00005 -0.00006 -0.00011 2.13189 A3 2.11650 -0.00001 -0.00005 -0.00003 -0.00008 2.11642 A4 2.09972 -0.00016 0.00006 -0.00011 -0.00005 2.09967 A5 2.10867 0.00015 0.00002 0.00016 0.00018 2.10885 A6 2.06093 0.00003 -0.00003 -0.00008 -0.00011 2.06082 A7 1.03651 0.00061 -0.00030 0.00007 -0.00023 1.03628 A8 2.06220 -0.00003 0.00001 -0.00008 -0.00007 2.06213 A9 2.10695 0.00004 0.00004 0.00000 0.00004 2.10699 A10 2.09932 0.00000 -0.00001 0.00010 0.00009 2.09941 A11 2.12596 -0.00002 -0.00010 -0.00008 -0.00018 2.12578 A12 2.11131 -0.00001 -0.00006 -0.00001 -0.00007 2.11124 A13 1.97696 0.00002 0.00008 0.00012 0.00020 1.97715 A14 1.99491 0.00003 0.00007 0.00009 0.00016 1.99507 A15 2.11247 -0.00004 -0.00008 -0.00006 -0.00015 2.11233 A16 2.11667 0.00000 -0.00001 -0.00004 -0.00005 2.11662 A17 1.70052 0.00042 0.00017 -0.00026 -0.00009 1.70044 A18 2.11080 -0.00001 -0.00008 -0.00003 -0.00012 2.11068 A19 2.10646 -0.00001 0.00003 -0.00004 -0.00001 2.10645 A20 1.99164 0.00001 -0.00003 0.00001 -0.00003 1.99162 D1 2.77090 -0.00007 -0.00046 -0.00003 -0.00049 2.77041 D2 -0.55222 0.00004 -0.00012 -0.00022 -0.00035 -0.55257 D3 0.00446 -0.00005 -0.00030 0.00003 -0.00027 0.00419 D4 2.96452 0.00006 0.00003 -0.00016 -0.00013 2.96440 D5 1.07386 0.00027 0.00038 -0.00009 0.00029 1.07415 D6 -1.89108 0.00014 0.00005 0.00008 0.00012 -1.89096 D7 -2.96615 -0.00004 -0.00003 0.00005 0.00002 -2.96613 D8 -0.00750 -0.00002 0.00019 0.00021 0.00040 -0.00710 D9 -0.00215 0.00005 0.00031 -0.00014 0.00017 -0.00198 D10 2.95650 0.00008 0.00053 0.00002 0.00054 2.95704 D11 -0.02788 0.00023 -0.00035 -0.00004 -0.00039 -0.02827 D12 0.57660 0.00000 0.00000 -0.00009 -0.00008 0.57651 D13 -2.98173 -0.00002 -0.00024 0.00005 -0.00020 -2.98192 D14 -2.75182 0.00002 0.00023 0.00006 0.00029 -2.75154 D15 -0.02696 0.00000 -0.00002 0.00019 0.00017 -0.02679 D16 -2.02485 0.00001 0.00013 -0.00002 0.00011 -2.02474 D17 1.47508 0.00003 0.00020 0.00000 0.00021 1.47529 D18 2.73267 -0.00001 0.00028 -0.00020 0.00008 2.73275 D19 0.01933 0.00001 0.00054 -0.00003 0.00051 0.01984 D20 -0.02561 0.00000 0.00035 -0.00020 0.00015 -0.02546 D21 -2.73895 0.00002 0.00060 -0.00003 0.00058 -2.73837 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-4.519202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3746 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1482 -DE/DX = 0.0033 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4159 -DE/DX = 0.0 ! ! R7 R(5,12) 3.1413 -DE/DX = 0.0002 ! ! R8 R(6,7) 1.0895 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3769 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0826 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1 -DE/DX = 0.0051 ! ! R13 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0821 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3774 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0836 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3969 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.1547 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.2666 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3053 -DE/DX = -0.0002 ! ! A5 A(1,4,6) 120.8179 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.0827 -DE/DX = 0.0 ! ! A7 A(4,5,12) 59.3878 -DE/DX = 0.0006 ! ! A8 A(4,6,7) 118.1556 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7192 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.2823 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.8084 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9692 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.2712 -DE/DX = 0.0 ! ! A14 A(12,11,13) 114.2999 -DE/DX = 0.0 ! ! A15 A(12,11,14) 121.0359 -DE/DX = 0.0 ! ! A16 A(13,11,14) 121.2761 -DE/DX = 0.0 ! ! A17 A(5,12,11) 97.4327 -DE/DX = 0.0004 ! ! A18 A(11,14,15) 120.94 -DE/DX = 0.0 ! ! A19 A(11,14,16) 120.6915 -DE/DX = 0.0 ! ! A20 A(15,14,16) 114.1127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 158.7606 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -31.64 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2553 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 169.8548 -DE/DX = 0.0001 ! ! D5 D(1,4,5,12) 61.5279 -DE/DX = 0.0003 ! ! D6 D(6,4,5,12) -108.3512 -DE/DX = 0.0001 ! ! D7 D(1,4,6,7) -169.948 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.43 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) -0.1232 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) 169.3949 -DE/DX = 0.0001 ! ! D11 D(4,5,12,11) -1.5974 -DE/DX = 0.0002 ! ! D12 D(4,6,8,9) 33.0366 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) -170.8403 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -157.6679 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -1.5447 -DE/DX = 0.0 ! ! D16 D(13,11,12,5) -116.0152 -DE/DX = 0.0 ! ! D17 D(14,11,12,5) 84.5159 -DE/DX = 0.0 ! ! D18 D(12,11,14,15) 156.5704 -DE/DX = 0.0 ! ! D19 D(12,11,14,16) 1.1076 -DE/DX = 0.0 ! ! D20 D(13,11,14,15) -1.4675 -DE/DX = 0.0 ! ! D21 D(13,11,14,16) -156.9303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037503 -0.487403 -1.445890 2 1 0 -1.187532 -1.561977 -1.446047 3 1 0 -0.135327 -0.179663 -1.956771 4 6 0 -1.662688 0.338394 -0.542230 5 1 0 -1.256714 1.326896 -0.328169 6 6 0 -2.948206 0.022647 -0.039673 7 1 0 -3.473885 0.780523 0.540315 8 6 0 -3.604706 -1.115176 -0.452195 9 1 0 -3.068876 -2.025842 -0.704031 10 1 0 -4.640378 -1.287398 -0.188280 11 6 0 -2.496417 -0.441126 -3.022042 12 1 0 -2.209544 0.582426 -3.227405 13 1 0 -1.911666 -1.182187 -3.551105 14 6 0 -3.741078 -0.741568 -2.514189 15 1 0 -4.177023 -1.723852 -2.652699 16 1 0 -4.466026 0.042226 -2.326504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.081492 1.810737 0.000000 4 C 1.374553 2.157329 2.145260 0.000000 5 H 2.142203 3.098391 2.485875 1.089850 0.000000 6 C 2.426599 2.754795 3.410056 1.415915 2.155328 7 H 3.389484 3.828884 4.278243 2.155879 2.443079 8 C 2.823484 2.651434 3.895578 2.427428 3.390009 9 H 2.653983 2.074900 3.685572 2.755568 3.829628 10 H 3.899011 3.685040 4.964889 3.411029 4.278233 11 C 2.148215 2.335219 2.603442 2.729875 3.452494 12 H 2.385793 2.969211 2.549052 2.751139 3.141288 13 H 2.383027 2.258292 2.588888 3.380456 4.136639 14 C 2.918079 2.886971 3.691598 3.061805 3.902473 15 H 3.583544 3.227890 4.382254 3.876702 4.820654 16 H 3.579212 3.754624 4.352114 3.336173 3.992919 6 7 8 9 10 6 C 0.000000 7 H 1.089541 0.000000 8 C 1.376884 2.143797 0.000000 9 H 2.156905 3.096468 1.086208 0.000000 10 H 2.145169 2.483517 1.082556 1.811331 0.000000 11 C 3.051839 3.890791 2.878674 2.865695 3.652800 12 H 3.319730 3.979135 3.539791 3.729467 4.317577 13 H 3.854374 4.799216 3.531872 3.186960 4.331919 14 C 2.708487 3.423178 2.100000 2.319027 2.552748 15 H 3.374634 4.118451 2.353774 2.261967 2.545299 16 H 2.744769 3.122191 2.365267 2.976802 2.523945 11 12 13 14 15 11 C 0.000000 12 H 1.082649 0.000000 13 H 1.082134 1.818618 0.000000 14 C 1.377448 2.146447 2.148508 0.000000 15 H 2.146215 3.085479 2.496473 1.083565 0.000000 16 H 2.144007 2.489006 3.086032 1.084025 1.819054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568486 -1.363340 0.507127 2 1 0 0.188548 -1.037411 1.469747 3 1 0 0.584970 -2.438740 0.393692 4 6 0 1.340327 -0.550163 -0.288111 5 1 0 1.983599 -0.981164 -1.055061 6 6 0 1.158476 0.854014 -0.282579 7 1 0 1.670898 1.441792 -1.043526 8 6 0 0.197577 1.435668 0.513764 9 1 0 -0.072475 1.020976 1.480692 10 1 0 -0.046375 2.485795 0.415543 11 6 0 -1.372782 -0.850623 -0.256697 12 1 0 -1.129970 -1.381875 -1.168258 13 1 0 -1.812200 -1.468624 0.515313 14 6 0 -1.528911 0.517941 -0.252407 15 1 0 -2.117229 1.009143 0.513567 16 1 0 -1.428801 1.089127 -1.168286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969320 3.8584721 2.4522214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05837 -0.95344 -0.92742 -0.80579 -0.75201 Alpha occ. eigenvalues -- -0.65695 -0.61960 -0.58848 -0.53137 -0.51290 Alpha occ. eigenvalues -- -0.50244 -0.46172 -0.46077 -0.44013 -0.42911 Alpha occ. eigenvalues -- -0.33020 -0.32423 Alpha virt. eigenvalues -- 0.01670 0.03185 0.09772 0.18380 0.19409 Alpha virt. eigenvalues -- 0.21002 0.21073 0.21632 0.21857 0.22446 Alpha virt. eigenvalues -- 0.22886 0.23518 0.23788 0.23966 0.24471 Alpha virt. eigenvalues -- 0.24492 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274469 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862259 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862383 0.000000 0.000000 0.000000 14 C 0.000000 4.279957 0.000000 0.000000 15 H 0.000000 0.000000 0.862168 0.000000 16 H 0.000000 0.000000 0.000000 0.855895 Mulliken charges: 1 1 C -0.274469 2 H 0.150042 3 H 0.135551 4 C -0.148012 5 H 0.137155 6 C -0.157119 7 H 0.137741 8 C -0.265485 9 H 0.149496 10 H 0.134727 11 C -0.283582 12 H 0.144360 13 H 0.137617 14 C -0.279957 15 H 0.137832 16 H 0.144105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011124 4 C -0.010857 6 C -0.019378 8 C 0.018738 11 C -0.001605 14 C 0.001980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5074 Y= -0.0299 Z= 0.1487 Tot= 0.5296 N-N= 1.440440181647D+02 E-N=-2.461238513288D+02 KE=-2.102870864126D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C6H10|LB3714|17-Mar-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.0375027193,-0.4874025697,-1.44588964 46|H,-1.1875318662,-1.5619774332,-1.44604662|H,-0.1353266597,-0.179663 0754,-1.956770701|C,-1.662688034,0.3383938102,-0.5422301821|H,-1.25671 41205,1.3268956759,-0.3281685194|C,-2.9482057902,0.0226470178,-0.03967 28|H,-3.47388482,0.7805230653,0.5403150098|C,-3.6047061266,-1.11517617 65,-0.4521950769|H,-3.0688756197,-2.0258417835,-0.7040313791|H,-4.6403 780771,-1.2873978279,-0.1882804466|C,-2.4964165357,-0.441125653,-3.022 0417104|H,-2.2095438291,0.5824259178,-3.2274049255|H,-1.9116662179,-1. 1821873048,-3.5511049617|C,-3.7410782712,-0.7415684621,-2.5141892191|H ,-4.1770233615,-1.7238518939,-2.6526988432|H,-4.4660262311,0.042226342 9,-2.3265037602||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128166|RMSD= 4.425e-009|RMSF=1.260e-003|Dipole=-0.0535949,-0.1119006,-0.1673768|PG= C01 [X(C6H10)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:20:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0375027193,-0.4874025697,-1.4458896446 H,0,-1.1875318662,-1.5619774332,-1.44604662 H,0,-0.1353266597,-0.1796630754,-1.956770701 C,0,-1.662688034,0.3383938102,-0.5422301821 H,0,-1.2567141205,1.3268956759,-0.3281685194 C,0,-2.9482057902,0.0226470178,-0.0396728 H,0,-3.47388482,0.7805230653,0.5403150098 C,0,-3.6047061266,-1.1151761765,-0.4521950769 H,0,-3.0688756197,-2.0258417835,-0.7040313791 H,0,-4.6403780771,-1.2873978279,-0.1882804466 C,0,-2.4964165357,-0.441125653,-3.0220417104 H,0,-2.2095438291,0.5824259178,-3.2274049255 H,0,-1.9116662179,-1.1821873048,-3.5511049617 C,0,-3.7410782712,-0.7415684621,-2.5141892191 H,0,-4.1770233615,-1.7238518939,-2.6526988432 H,0,-4.4660262311,0.0422263429,-2.3265037602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0815 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3746 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1482 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4159 calculate D2E/DX2 analytically ! ! R7 R(5,12) 3.1413 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3769 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1 frozen, calculate D2E/DX2 analyt! ! R13 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3774 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3969 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.1547 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.2666 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3053 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.8179 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.0827 calculate D2E/DX2 analytically ! ! A7 A(4,5,12) 59.3878 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.1556 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 120.7192 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 120.2823 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 121.8084 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 120.9692 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 113.2712 calculate D2E/DX2 analytically ! ! A14 A(12,11,13) 114.2999 calculate D2E/DX2 analytically ! ! A15 A(12,11,14) 121.0359 calculate D2E/DX2 analytically ! ! A16 A(13,11,14) 121.2761 calculate D2E/DX2 analytically ! ! A17 A(5,12,11) 97.4327 calculate D2E/DX2 analytically ! ! A18 A(11,14,15) 120.94 calculate D2E/DX2 analytically ! ! A19 A(11,14,16) 120.6915 calculate D2E/DX2 analytically ! ! A20 A(15,14,16) 114.1127 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 158.7606 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -31.64 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.2553 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.8548 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,12) 61.5279 calculate D2E/DX2 analytically ! ! D6 D(6,4,5,12) -108.3512 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) -169.948 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) -0.43 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,7) -0.1232 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,8) 169.3949 calculate D2E/DX2 analytically ! ! D11 D(4,5,12,11) -1.5974 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) 33.0366 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) -170.8403 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -157.6679 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) -1.5447 calculate D2E/DX2 analytically ! ! D16 D(13,11,12,5) -116.0152 calculate D2E/DX2 analytically ! ! D17 D(14,11,12,5) 84.5159 calculate D2E/DX2 analytically ! ! D18 D(12,11,14,15) 156.5704 calculate D2E/DX2 analytically ! ! D19 D(12,11,14,16) 1.1076 calculate D2E/DX2 analytically ! ! D20 D(13,11,14,15) -1.4675 calculate D2E/DX2 analytically ! ! D21 D(13,11,14,16) -156.9303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037503 -0.487403 -1.445890 2 1 0 -1.187532 -1.561977 -1.446047 3 1 0 -0.135327 -0.179663 -1.956771 4 6 0 -1.662688 0.338394 -0.542230 5 1 0 -1.256714 1.326896 -0.328169 6 6 0 -2.948206 0.022647 -0.039673 7 1 0 -3.473885 0.780523 0.540315 8 6 0 -3.604706 -1.115176 -0.452195 9 1 0 -3.068876 -2.025842 -0.704031 10 1 0 -4.640378 -1.287398 -0.188280 11 6 0 -2.496417 -0.441126 -3.022042 12 1 0 -2.209544 0.582426 -3.227405 13 1 0 -1.911666 -1.182187 -3.551105 14 6 0 -3.741078 -0.741568 -2.514189 15 1 0 -4.177023 -1.723852 -2.652699 16 1 0 -4.466026 0.042226 -2.326504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.081492 1.810737 0.000000 4 C 1.374553 2.157329 2.145260 0.000000 5 H 2.142203 3.098391 2.485875 1.089850 0.000000 6 C 2.426599 2.754795 3.410056 1.415915 2.155328 7 H 3.389484 3.828884 4.278243 2.155879 2.443079 8 C 2.823484 2.651434 3.895578 2.427428 3.390009 9 H 2.653983 2.074900 3.685572 2.755568 3.829628 10 H 3.899011 3.685040 4.964889 3.411029 4.278233 11 C 2.148215 2.335219 2.603442 2.729875 3.452494 12 H 2.385793 2.969211 2.549052 2.751139 3.141288 13 H 2.383027 2.258292 2.588888 3.380456 4.136639 14 C 2.918079 2.886971 3.691598 3.061805 3.902473 15 H 3.583544 3.227890 4.382254 3.876702 4.820654 16 H 3.579212 3.754624 4.352114 3.336173 3.992919 6 7 8 9 10 6 C 0.000000 7 H 1.089541 0.000000 8 C 1.376884 2.143797 0.000000 9 H 2.156905 3.096468 1.086208 0.000000 10 H 2.145169 2.483517 1.082556 1.811331 0.000000 11 C 3.051839 3.890791 2.878674 2.865695 3.652800 12 H 3.319730 3.979135 3.539791 3.729467 4.317577 13 H 3.854374 4.799216 3.531872 3.186960 4.331919 14 C 2.708487 3.423178 2.100000 2.319027 2.552748 15 H 3.374634 4.118451 2.353774 2.261967 2.545299 16 H 2.744769 3.122191 2.365267 2.976802 2.523945 11 12 13 14 15 11 C 0.000000 12 H 1.082649 0.000000 13 H 1.082134 1.818618 0.000000 14 C 1.377448 2.146447 2.148508 0.000000 15 H 2.146215 3.085479 2.496473 1.083565 0.000000 16 H 2.144007 2.489006 3.086032 1.084025 1.819054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568486 -1.363340 0.507127 2 1 0 0.188548 -1.037411 1.469747 3 1 0 0.584970 -2.438740 0.393692 4 6 0 1.340327 -0.550163 -0.288111 5 1 0 1.983599 -0.981164 -1.055061 6 6 0 1.158476 0.854014 -0.282579 7 1 0 1.670898 1.441792 -1.043526 8 6 0 0.197577 1.435668 0.513764 9 1 0 -0.072475 1.020976 1.480692 10 1 0 -0.046375 2.485795 0.415543 11 6 0 -1.372782 -0.850623 -0.256697 12 1 0 -1.129970 -1.381875 -1.168258 13 1 0 -1.812200 -1.468624 0.515313 14 6 0 -1.528911 0.517941 -0.252407 15 1 0 -2.117229 1.009143 0.513567 16 1 0 -1.428801 1.089127 -1.168286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969320 3.8584721 2.4522214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0440181647 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_reactants_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112816551380 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=3.71D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.24D-02 Max=2.17D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.41D-03 Max=4.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.22D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.18D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.84D-05 Max=4.15D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.92D-06 Max=1.16D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.94D-06 Max=1.41D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.09D-07 Max=1.77D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.18D-08 Max=1.44D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.04D-09 Max=1.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05837 -0.95344 -0.92742 -0.80579 -0.75201 Alpha occ. eigenvalues -- -0.65695 -0.61960 -0.58848 -0.53137 -0.51290 Alpha occ. eigenvalues -- -0.50244 -0.46172 -0.46077 -0.44013 -0.42911 Alpha occ. eigenvalues -- -0.33020 -0.32423 Alpha virt. eigenvalues -- 0.01670 0.03185 0.09772 0.18380 0.19409 Alpha virt. eigenvalues -- 0.21002 0.21073 0.21632 0.21857 0.22446 Alpha virt. eigenvalues -- 0.22886 0.23518 0.23788 0.23966 0.24471 Alpha virt. eigenvalues -- 0.24492 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274469 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862259 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862383 0.000000 0.000000 0.000000 14 C 0.000000 4.279957 0.000000 0.000000 15 H 0.000000 0.000000 0.862168 0.000000 16 H 0.000000 0.000000 0.000000 0.855895 Mulliken charges: 1 1 C -0.274469 2 H 0.150042 3 H 0.135551 4 C -0.148012 5 H 0.137155 6 C -0.157119 7 H 0.137741 8 C -0.265485 9 H 0.149496 10 H 0.134727 11 C -0.283582 12 H 0.144360 13 H 0.137617 14 C -0.279957 15 H 0.137832 16 H 0.144105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011124 4 C -0.010857 6 C -0.019378 8 C 0.018738 11 C -0.001605 14 C 0.001980 APT charges: 1 1 C -0.234828 2 H 0.124800 3 H 0.156736 4 C -0.180641 5 H 0.152556 6 C -0.208058 7 H 0.155918 8 C -0.214631 9 H 0.122592 10 H 0.157722 11 C -0.305710 12 H 0.137012 13 H 0.151687 14 C -0.304593 15 H 0.152495 16 H 0.136863 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046708 4 C -0.028084 6 C -0.052140 8 C 0.065683 11 C -0.017011 14 C -0.015236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5074 Y= -0.0299 Z= 0.1487 Tot= 0.5296 N-N= 1.440440181647D+02 E-N=-2.461238513280D+02 KE=-2.102870864138D+01 Exact polarizability: 61.551 -0.683 66.980 -7.495 -1.106 33.549 Approx polarizability: 50.954 -0.810 59.751 -8.447 -1.190 25.083 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -880.1561 -41.9458 -37.5653 -14.5723 -0.0017 0.0201 Low frequencies --- 0.0956 139.1541 206.7568 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.8441299 4.7013082 3.6645669 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -880.1561 139.0005 206.7038 Red. masses -- 7.0660 2.0263 4.6912 Frc consts -- 3.2251 0.0231 0.1181 IR Inten -- 16.4247 0.4741 2.1050 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.06 0.09 -0.07 0.04 0.06 0.26 -0.12 0.10 2 1 -0.25 0.03 -0.17 -0.11 0.11 0.02 0.05 -0.12 0.00 3 1 0.14 -0.06 0.08 -0.06 0.03 0.14 0.30 -0.11 0.10 4 6 -0.01 -0.11 0.04 -0.01 -0.02 0.05 0.13 -0.06 0.06 5 1 -0.10 0.04 -0.12 0.01 -0.08 0.10 0.24 -0.01 0.12 6 6 -0.04 0.10 0.04 0.01 -0.02 -0.05 -0.11 -0.09 -0.06 7 1 -0.08 -0.06 -0.12 0.00 -0.08 -0.11 -0.22 -0.07 -0.12 8 6 0.33 0.14 0.10 0.06 0.06 -0.06 -0.22 -0.18 -0.10 9 1 -0.24 -0.10 -0.17 0.08 0.13 -0.02 -0.02 -0.12 0.00 10 1 0.10 0.08 0.07 0.05 0.05 -0.14 -0.23 -0.17 -0.09 11 6 -0.32 0.09 -0.12 0.07 -0.02 -0.17 -0.04 0.22 -0.07 12 1 0.18 -0.03 0.08 0.16 0.24 -0.30 0.13 0.30 -0.06 13 1 0.18 -0.02 0.07 0.06 -0.27 -0.37 0.08 0.12 -0.09 14 6 -0.31 -0.17 -0.13 -0.06 -0.04 0.17 -0.02 0.22 0.07 15 1 0.18 0.07 0.08 0.01 -0.28 0.37 -0.12 0.10 0.09 16 1 0.17 0.07 0.08 -0.22 0.20 0.30 -0.21 0.26 0.06 4 5 6 A A A Frequencies -- 268.8188 351.2208 399.2905 Red. masses -- 2.6905 2.7438 2.0078 Frc consts -- 0.1146 0.1994 0.1886 IR Inten -- 0.4657 0.6296 1.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.16 -0.04 0.22 0.01 -0.05 -0.01 -0.06 2 1 0.12 0.23 0.15 -0.09 0.46 -0.08 -0.29 -0.06 -0.14 3 1 0.03 0.06 0.35 -0.12 0.20 0.26 0.07 0.00 -0.08 4 6 -0.14 -0.02 -0.10 0.13 0.02 -0.04 0.10 0.04 0.12 5 1 -0.34 -0.08 -0.22 0.22 -0.08 0.11 0.38 0.04 0.35 6 6 -0.14 -0.01 -0.09 0.12 0.02 -0.05 -0.12 0.01 -0.12 7 1 -0.32 0.00 -0.20 0.15 0.12 0.08 -0.40 -0.06 -0.36 8 6 0.04 -0.07 0.16 0.02 -0.22 0.02 0.05 0.02 0.07 9 1 0.15 -0.20 0.13 0.06 -0.47 -0.07 0.28 0.04 0.14 10 1 0.04 -0.05 0.35 -0.06 -0.22 0.27 -0.05 0.00 0.08 11 6 0.10 0.01 -0.08 -0.11 -0.02 0.00 -0.10 -0.04 -0.02 12 1 0.19 0.02 -0.06 -0.10 -0.02 0.01 -0.16 -0.08 -0.01 13 1 0.04 0.00 -0.13 -0.11 -0.02 0.00 -0.17 0.01 -0.02 14 6 0.10 0.01 -0.08 -0.09 -0.01 0.01 0.12 -0.02 0.02 15 1 0.03 0.01 -0.13 -0.08 0.00 0.01 0.16 0.05 0.01 16 1 0.19 0.02 -0.06 -0.07 0.00 0.02 0.19 -0.04 0.01 7 8 9 A A A Frequencies -- 468.4748 590.3512 653.0134 Red. masses -- 3.6412 2.3605 1.0831 Frc consts -- 0.4708 0.4847 0.2721 IR Inten -- 3.9327 2.9608 4.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 -0.02 -0.09 0.07 -0.01 0.01 0.01 2 1 -0.02 -0.10 -0.01 -0.05 -0.48 0.17 0.03 0.02 0.03 3 1 -0.12 -0.02 -0.16 0.16 -0.06 -0.29 -0.04 0.01 0.01 4 6 0.08 -0.03 0.07 -0.14 0.11 0.13 0.00 0.00 0.02 5 1 0.26 -0.04 0.22 -0.22 0.02 0.08 -0.03 0.00 -0.01 6 6 -0.07 -0.05 -0.07 0.11 0.14 -0.13 0.00 0.00 0.02 7 1 -0.24 -0.10 -0.22 0.21 0.07 -0.08 -0.04 -0.01 -0.01 8 6 0.10 -0.01 0.08 0.04 -0.08 -0.07 -0.01 -0.01 0.01 9 1 0.03 -0.12 0.01 0.17 -0.46 -0.17 0.03 -0.01 0.03 10 1 0.09 -0.01 0.17 -0.13 -0.10 0.30 -0.03 -0.02 0.01 11 6 0.27 0.09 0.11 0.01 0.00 0.00 0.01 0.00 -0.05 12 1 0.29 0.08 0.11 0.02 0.01 0.00 -0.48 -0.12 -0.10 13 1 0.30 0.09 0.15 0.01 0.00 0.00 0.42 0.11 0.28 14 6 -0.27 0.03 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 0.02 -0.14 0.01 0.00 0.01 0.40 -0.02 0.27 16 1 -0.28 0.01 -0.11 -0.04 0.01 0.00 -0.46 0.01 -0.08 10 11 12 A A A Frequencies -- 705.3977 794.7595 859.1726 Red. masses -- 1.1546 1.2278 1.0341 Frc consts -- 0.3385 0.4569 0.4498 IR Inten -- 24.1392 0.9042 9.7106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 2 1 -0.35 0.12 -0.20 -0.36 0.07 -0.19 -0.02 -0.01 -0.01 3 1 0.37 -0.06 0.33 0.39 -0.05 0.30 -0.01 0.00 -0.01 4 6 -0.06 -0.01 -0.04 -0.07 0.01 -0.03 0.01 0.00 0.00 5 1 0.28 0.01 0.24 0.01 0.01 0.03 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.03 0.08 0.03 0.04 0.00 0.00 0.00 7 1 0.28 0.06 0.24 -0.09 0.00 -0.09 -0.03 -0.01 -0.03 8 6 -0.01 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.24 -0.17 -0.16 0.35 0.20 0.21 -0.02 0.00 -0.01 10 1 0.27 0.12 0.27 -0.41 -0.17 -0.36 0.00 0.00 0.00 11 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.02 -0.02 0.02 0.04 -0.01 0.03 0.11 -0.41 0.27 13 1 0.06 0.02 0.05 0.05 0.03 0.04 -0.29 0.39 0.16 14 6 0.03 0.01 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.03 15 1 0.05 -0.01 0.05 -0.05 0.01 -0.04 -0.12 -0.44 0.19 16 1 -0.03 0.01 0.02 -0.03 -0.02 -0.03 -0.05 0.41 0.25 13 14 15 A A A Frequencies -- 904.4754 925.7972 932.3946 Red. masses -- 1.2572 1.1459 1.0618 Frc consts -- 0.6060 0.5787 0.5439 IR Inten -- 5.7736 28.8728 1.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 -0.02 0.05 -0.02 0.00 0.00 0.00 2 1 0.24 -0.27 0.21 -0.29 -0.14 -0.07 -0.03 -0.02 -0.01 3 1 0.39 0.03 -0.09 0.40 0.04 0.00 0.00 0.00 -0.03 4 6 -0.02 0.05 -0.03 0.04 0.02 0.04 0.00 0.00 -0.01 5 1 0.17 -0.04 0.17 -0.37 -0.02 -0.29 0.00 0.02 -0.02 6 6 0.00 -0.05 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.15 0.08 0.17 -0.34 -0.07 -0.27 0.03 0.03 0.06 8 6 0.03 -0.02 0.05 -0.01 -0.04 -0.02 0.00 0.00 0.01 9 1 0.16 0.31 0.20 -0.32 0.04 -0.08 0.07 0.00 0.03 10 1 0.36 0.06 -0.10 0.41 0.07 0.03 -0.01 0.00 0.01 11 6 -0.03 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.04 -0.07 -0.04 0.02 -0.02 0.43 0.06 0.11 13 1 -0.19 0.01 -0.08 -0.05 -0.03 -0.04 -0.42 -0.06 -0.25 14 6 -0.05 0.03 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.05 -0.11 -0.01 0.02 -0.01 0.46 0.10 0.24 16 1 -0.20 -0.01 -0.06 -0.07 -0.03 -0.02 -0.47 -0.11 -0.16 16 17 18 A A A Frequencies -- 957.9012 974.9527 1037.3518 Red. masses -- 1.2923 1.4258 1.1424 Frc consts -- 0.6987 0.7985 0.7243 IR Inten -- 5.2857 1.7202 0.6440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.03 0.02 -0.01 0.02 -0.03 -0.03 -0.03 2 1 0.30 0.23 0.01 0.16 0.01 0.07 0.38 0.04 0.12 3 1 0.04 -0.11 0.41 -0.17 0.00 -0.08 0.18 -0.05 0.27 4 6 0.04 -0.01 0.02 -0.11 0.01 -0.08 0.01 0.02 0.02 5 1 -0.08 0.09 -0.13 0.48 0.02 0.42 0.03 0.08 0.01 6 6 0.05 0.02 0.03 0.10 0.03 0.08 -0.01 0.02 -0.02 7 1 -0.11 -0.12 -0.18 -0.47 -0.09 -0.40 -0.04 0.07 0.00 8 6 -0.02 0.09 -0.03 -0.01 -0.03 -0.02 0.04 -0.03 0.02 9 1 0.33 -0.15 0.00 -0.22 -0.01 -0.07 -0.39 -0.06 -0.13 10 1 0.01 0.11 0.41 0.19 0.03 0.03 -0.17 -0.10 -0.28 11 6 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.01 0.03 12 1 -0.23 -0.01 -0.08 0.06 0.02 0.01 -0.29 0.06 -0.10 13 1 -0.24 -0.01 -0.12 0.00 -0.02 -0.01 -0.28 0.01 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.05 -0.11 0.03 -0.01 0.02 0.28 0.08 0.16 16 1 -0.23 -0.05 -0.08 -0.04 0.00 0.00 0.28 0.13 0.10 19 20 21 A A A Frequencies -- 1047.3916 1087.3327 1099.3008 Red. masses -- 1.4783 1.2770 1.2621 Frc consts -- 0.9555 0.8895 0.8986 IR Inten -- 11.0376 58.4451 65.0805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.04 0.09 -0.03 0.06 0.00 -0.01 -0.01 2 1 -0.11 -0.32 0.10 -0.47 0.08 -0.20 0.02 0.05 -0.01 3 1 0.35 0.10 -0.29 -0.41 0.00 -0.16 -0.02 -0.01 0.04 4 6 0.02 -0.06 -0.07 -0.01 0.00 -0.02 -0.01 0.02 0.01 5 1 0.07 -0.20 0.06 -0.01 0.02 -0.03 -0.01 0.10 -0.03 6 6 0.00 -0.06 0.07 0.01 0.02 -0.02 0.00 0.00 0.02 7 1 -0.01 -0.20 -0.06 -0.01 0.09 0.03 0.01 0.00 0.02 8 6 -0.02 0.10 -0.04 0.00 -0.02 0.01 -0.08 -0.04 -0.06 9 1 0.17 -0.29 -0.11 0.00 0.07 0.04 0.45 0.18 0.18 10 1 -0.41 -0.01 0.27 0.07 0.00 -0.04 0.38 0.09 0.18 11 6 0.03 0.00 0.02 0.09 0.00 0.03 0.02 0.00 -0.01 12 1 -0.22 0.02 -0.06 -0.50 0.00 -0.13 0.05 -0.06 0.04 13 1 -0.15 0.00 -0.09 -0.41 0.05 -0.20 0.05 0.02 0.03 14 6 -0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.09 -0.02 -0.03 15 1 0.12 0.03 0.08 -0.04 0.00 -0.02 0.39 0.17 0.21 16 1 0.19 0.06 0.05 -0.01 -0.05 -0.03 0.50 0.12 0.12 22 23 24 A A A Frequencies -- 1132.5233 1175.2944 1249.1893 Red. masses -- 1.4970 1.3073 1.1523 Frc consts -- 1.1313 1.0639 1.0594 IR Inten -- 0.4177 3.2102 0.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.04 0.00 0.05 2 1 -0.07 0.03 -0.04 0.02 0.18 -0.06 -0.09 -0.21 0.10 3 1 -0.02 0.00 -0.02 0.03 0.06 -0.13 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.07 0.06 0.04 0.02 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.12 0.63 -0.13 0.18 0.58 -0.21 6 6 0.00 0.00 0.00 -0.05 -0.08 0.04 -0.01 -0.04 0.02 7 1 0.01 0.01 0.01 0.28 -0.57 -0.13 -0.33 0.52 0.22 8 6 -0.01 -0.01 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 9 1 0.08 0.06 0.04 0.06 -0.17 -0.06 0.15 -0.19 -0.10 10 1 0.03 0.01 0.03 0.04 -0.05 -0.14 0.03 0.00 -0.08 11 6 -0.05 -0.01 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.07 0.43 -0.17 -0.03 0.00 -0.01 0.01 0.01 -0.01 13 1 0.19 -0.43 -0.12 -0.04 0.00 -0.02 0.04 0.00 0.02 14 6 0.05 0.01 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.08 -0.47 0.13 -0.05 -0.02 -0.03 -0.04 -0.01 -0.03 16 1 0.00 0.45 0.18 -0.05 -0.01 -0.01 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1298.7038 1308.1216 1324.9633 Red. masses -- 1.1645 1.0363 1.1123 Frc consts -- 1.1572 1.0448 1.1505 IR Inten -- 4.2475 0.1880 22.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.12 0.44 -0.12 0.04 0.02 0.00 -0.01 0.00 -0.01 3 1 0.15 0.03 -0.29 0.04 0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.15 -0.33 0.16 -0.01 -0.03 0.02 -0.01 -0.02 0.01 6 6 -0.03 -0.05 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.22 0.26 0.15 -0.02 0.02 0.02 0.01 -0.01 0.00 8 6 0.02 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.23 -0.40 -0.13 0.05 -0.01 0.00 0.02 0.00 0.00 10 1 0.16 0.01 -0.30 0.05 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.01 0.03 0.00 0.00 -0.07 0.00 12 1 -0.02 -0.04 0.02 0.05 0.43 -0.21 0.10 0.44 -0.27 13 1 -0.02 -0.03 -0.04 -0.13 0.40 0.22 -0.13 0.40 0.29 14 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 -0.07 0.00 15 1 -0.03 0.02 -0.04 -0.03 -0.45 0.24 0.03 0.38 -0.27 16 1 -0.03 0.03 0.02 0.17 -0.44 -0.23 -0.19 0.37 0.25 28 29 30 A A A Frequencies -- 1328.6585 1388.2745 1456.1356 Red. masses -- 1.1020 2.1575 4.1681 Frc consts -- 1.1462 2.4499 5.2071 IR Inten -- 10.6265 16.0503 1.2789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.09 0.07 -0.11 -0.02 0.10 -0.08 2 1 0.09 0.46 -0.09 0.00 -0.31 0.00 0.26 -0.08 0.09 3 1 0.26 0.03 -0.42 -0.29 0.02 0.42 0.18 0.06 0.00 4 6 -0.02 -0.03 0.03 -0.08 0.14 0.06 -0.04 -0.20 0.06 5 1 0.03 0.17 -0.05 -0.13 -0.21 0.18 0.05 0.00 0.06 6 6 0.03 -0.03 -0.03 -0.04 -0.15 0.06 -0.10 0.19 0.07 7 1 -0.08 0.16 0.05 -0.18 0.16 0.18 0.05 0.00 0.05 8 6 0.03 -0.02 -0.03 0.10 -0.04 -0.11 0.01 -0.10 -0.09 9 1 -0.19 0.41 0.09 -0.07 0.30 0.00 0.25 0.15 0.09 10 1 -0.26 -0.04 0.41 -0.27 -0.10 0.42 0.21 -0.01 0.01 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.28 0.03 12 1 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.29 -0.08 0.12 13 1 -0.01 0.01 0.00 -0.03 -0.02 -0.05 -0.13 -0.05 -0.30 14 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.10 -0.26 0.03 15 1 0.01 0.01 0.00 -0.04 0.01 -0.05 -0.16 0.01 -0.31 16 1 0.00 0.00 0.00 -0.04 0.01 0.01 -0.31 0.00 0.12 31 32 33 A A A Frequencies -- 1614.4150 1623.7081 2704.5694 Red. masses -- 8.8028 7.2588 1.0870 Frc consts -- 13.5177 11.2754 4.6844 IR Inten -- 1.7907 0.1752 1.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.08 0.19 0.24 -0.23 0.00 -0.01 -0.01 2 1 -0.09 0.08 0.00 0.14 -0.17 -0.10 -0.03 0.02 0.08 3 1 -0.04 -0.07 0.05 -0.03 0.18 0.08 0.00 0.05 0.00 4 6 0.05 0.28 -0.07 -0.24 -0.30 0.26 0.00 0.00 0.00 5 1 0.01 0.11 -0.08 0.02 0.36 0.02 0.01 -0.01 -0.02 6 6 0.24 -0.34 -0.18 0.23 -0.12 -0.21 0.00 0.00 0.00 7 1 -0.02 0.05 -0.08 -0.12 0.35 0.02 -0.03 -0.03 0.04 8 6 -0.19 0.16 0.18 -0.19 0.13 0.18 0.00 -0.02 0.02 9 1 -0.10 -0.18 0.04 -0.05 -0.14 0.09 0.07 0.08 -0.21 10 1 -0.05 0.13 0.01 0.01 0.14 -0.09 -0.04 0.13 0.00 11 6 -0.05 0.38 0.00 0.02 -0.07 0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.01 0.01 -0.05 0.09 -0.24 -0.36 13 1 0.09 0.02 -0.19 -0.07 0.01 0.01 0.18 0.28 -0.31 14 6 0.03 -0.39 -0.01 -0.02 0.06 -0.01 0.02 0.00 -0.06 15 1 0.11 0.02 -0.18 0.03 0.03 0.05 -0.28 0.26 0.35 16 1 -0.08 -0.01 0.19 0.01 0.02 -0.02 -0.03 -0.28 0.40 34 35 36 A A A Frequencies -- 2708.2746 2711.9162 2736.1110 Red. masses -- 1.0891 1.0886 1.1067 Frc consts -- 4.7068 4.7168 4.8815 IR Inten -- 24.4853 11.8524 86.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.02 -0.05 -0.05 0.00 0.00 0.00 2 1 -0.15 0.10 0.37 -0.25 0.17 0.61 -0.01 0.01 0.03 3 1 0.01 0.25 0.01 0.01 0.46 0.02 0.00 0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.07 -0.04 -0.07 0.15 -0.10 -0.17 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.10 0.11 -0.14 -0.07 -0.08 0.10 0.02 0.02 -0.02 8 6 0.01 0.05 -0.05 0.00 -0.03 0.02 0.00 0.00 0.00 9 1 -0.19 -0.23 0.62 0.09 0.12 -0.31 -0.01 -0.01 0.03 10 1 0.12 -0.42 0.01 -0.07 0.24 -0.01 0.01 -0.06 0.00 11 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.02 -0.06 -0.09 -0.02 0.05 0.08 -0.11 0.27 0.41 13 1 0.06 0.09 -0.11 -0.04 -0.05 0.06 -0.21 -0.33 0.36 14 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.06 15 1 -0.03 0.02 0.03 0.07 -0.07 -0.09 -0.26 0.25 0.33 16 1 0.00 -0.04 0.07 0.01 0.07 -0.10 -0.03 -0.26 0.37 37 38 39 A A A Frequencies -- 2752.1244 2758.8214 2762.8565 Red. masses -- 1.0731 1.0541 1.0591 Frc consts -- 4.7890 4.7269 4.7633 IR Inten -- 62.3741 82.2379 69.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.03 0.01 2 1 -0.05 0.03 0.12 -0.01 0.01 0.01 0.06 -0.06 -0.15 3 1 0.00 0.16 0.01 0.00 -0.21 -0.02 0.00 0.37 0.04 4 6 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.02 -0.01 -0.02 5 1 -0.40 0.26 0.47 0.19 -0.12 -0.22 -0.20 0.13 0.24 6 6 -0.02 -0.03 0.03 -0.01 -0.01 0.02 0.02 0.01 -0.02 7 1 0.32 0.36 -0.46 0.14 0.16 -0.20 -0.19 -0.21 0.28 8 6 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.03 9 1 0.03 0.03 -0.10 -0.03 -0.06 0.11 -0.11 -0.16 0.38 10 1 -0.04 0.16 -0.01 -0.09 0.34 -0.03 -0.11 0.45 -0.04 11 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 12 1 -0.01 0.03 0.04 -0.08 0.17 0.29 0.04 -0.08 -0.14 13 1 0.01 0.02 -0.02 0.13 0.18 -0.23 -0.07 -0.10 0.12 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.01 15 1 -0.01 0.01 0.02 0.23 -0.19 -0.31 0.10 -0.09 -0.14 16 1 0.00 0.02 -0.03 -0.05 -0.25 0.40 -0.02 -0.13 0.21 40 41 42 A A A Frequencies -- 2764.1179 2771.7464 2774.9872 Red. masses -- 1.0624 1.0508 1.0522 Frc consts -- 4.7826 4.7563 4.7740 IR Inten -- 84.9652 36.1437 133.7232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 0.03 -0.01 -0.01 -0.03 0.02 2 1 0.14 -0.11 -0.34 -0.09 0.08 0.24 0.11 -0.09 -0.27 3 1 0.00 0.37 0.04 0.00 -0.44 -0.04 0.00 0.41 0.04 4 6 -0.02 0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.29 -0.19 -0.34 0.05 -0.03 -0.06 0.02 -0.01 -0.03 6 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.26 -0.33 0.02 0.02 -0.02 -0.04 -0.05 0.06 8 6 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.01 0.00 -0.01 9 1 0.00 -0.02 0.02 -0.09 -0.14 0.32 -0.02 -0.03 0.08 10 1 -0.04 0.18 -0.01 -0.13 0.53 -0.05 -0.02 0.08 -0.01 11 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 12 1 0.08 -0.17 -0.29 0.01 -0.01 -0.03 -0.12 0.25 0.43 13 1 -0.11 -0.16 0.21 -0.02 -0.03 0.04 0.21 0.29 -0.37 14 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 15 1 -0.04 0.03 0.06 -0.21 0.18 0.28 -0.16 0.13 0.21 16 1 0.01 0.05 -0.09 0.04 0.20 -0.32 0.03 0.16 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.45465 467.73467 735.96176 X 0.99834 -0.05085 -0.02717 Y 0.05076 0.99870 -0.00376 Z 0.02732 0.00238 0.99962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21102 0.18518 0.11769 Rotational constants (GHZ): 4.39693 3.85847 2.45222 1 imaginary frequencies ignored. Zero-point vibrational energy 339432.1 (Joules/Mol) 81.12622 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.99 297.40 386.77 505.33 574.49 (Kelvin) 674.03 849.38 939.54 1014.91 1143.48 1236.16 1301.34 1332.01 1341.51 1378.20 1402.74 1492.52 1506.96 1564.43 1581.65 1629.45 1690.98 1797.30 1868.54 1882.09 1906.32 1911.64 1997.41 2095.05 2322.78 2336.15 3891.27 3896.60 3901.84 3936.65 3959.69 3969.32 3975.13 3976.94 3987.92 3992.58 Zero-point correction= 0.129283 (Hartree/Particle) Thermal correction to Energy= 0.135723 Thermal correction to Enthalpy= 0.136667 Thermal correction to Gibbs Free Energy= 0.099787 Sum of electronic and zero-point Energies= 0.242099 Sum of electronic and thermal Energies= 0.248539 Sum of electronic and thermal Enthalpies= 0.249484 Sum of electronic and thermal Free Energies= 0.212604 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.167 24.813 77.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.449 Vibrational 83.390 18.851 12.041 Vibration 1 0.615 1.914 2.818 Vibration 2 0.641 1.830 2.073 Vibration 3 0.673 1.731 1.604 Vibration 4 0.728 1.573 1.161 Vibration 5 0.765 1.472 0.965 Vibration 6 0.826 1.320 0.742 Vibration 7 0.948 1.052 0.467 Q Log10(Q) Ln(Q) Total Bot 0.126212D-45 -45.898899 -105.686122 Total V=0 0.368943D+14 13.566959 31.239078 Vib (Bot) 0.320920D-58 -58.493603 -134.686499 Vib (Bot) 1 0.146323D+01 0.165314 0.380650 Vib (Bot) 2 0.962134D+00 -0.016764 -0.038601 Vib (Bot) 3 0.719361D+00 -0.143053 -0.329392 Vib (Bot) 4 0.524893D+00 -0.279929 -0.644561 Vib (Bot) 5 0.446614D+00 -0.350067 -0.806060 Vib (Bot) 6 0.360512D+00 -0.443080 -1.020230 Vib (Bot) 7 0.255440D+00 -0.592710 -1.364766 Vib (V=0) 0.938113D+01 0.972255 2.238701 Vib (V=0) 1 0.204630D+01 0.310970 0.716035 Vib (V=0) 2 0.158430D+01 0.199837 0.460141 Vib (V=0) 3 0.137606D+01 0.138637 0.319224 Vib (V=0) 4 0.122492D+01 0.088109 0.202877 Vib (V=0) 5 0.117042D+01 0.068342 0.157364 Vib (V=0) 6 0.111642D+01 0.047826 0.110124 Vib (V=0) 7 0.106147D+01 0.025908 0.059656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134557D+06 5.128906 11.809743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002359731 -0.000028222 0.002548123 2 1 0.000000514 -0.000005542 0.000018525 3 1 0.000000663 0.000008425 0.000006968 4 6 0.000000665 -0.000079889 -0.000041726 5 1 0.000021499 0.000016785 0.000012796 6 6 -0.000049182 0.000003577 -0.000013053 7 1 0.000020495 -0.000007226 -0.000001134 8 6 0.000318142 -0.000921682 0.005006532 9 1 0.000016664 0.000009834 0.000010330 10 1 0.000002501 0.000012378 0.000012426 11 6 -0.002371182 0.000035025 -0.002546987 12 1 -0.000018739 0.000016782 0.000004867 13 1 -0.000022332 0.000004701 0.000007768 14 6 -0.000287530 0.000927181 -0.005000016 15 1 0.000008530 0.000008031 -0.000006492 16 1 -0.000000439 -0.000000157 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006532 RMS 0.001259519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005087250 RMS 0.000802265 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00529 0.01001 0.01640 0.02419 0.02706 Eigenvalues --- 0.02956 0.03562 0.03633 0.04761 0.04958 Eigenvalues --- 0.05537 0.07159 0.08426 0.08538 0.09358 Eigenvalues --- 0.09567 0.09747 0.10906 0.11081 0.11330 Eigenvalues --- 0.11428 0.12710 0.14905 0.22690 0.24794 Eigenvalues --- 0.26418 0.26557 0.26571 0.27231 0.27428 Eigenvalues --- 0.27517 0.27769 0.28008 0.32388 0.39593 Eigenvalues --- 0.52058 0.61913 0.66385 0.75731 0.78215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 64.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031064 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 0.00001 0.00000 0.00003 0.00003 2.05038 R2 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R3 2.59753 -0.00008 0.00000 -0.00007 -0.00007 2.59746 R4 4.05954 0.00326 0.00000 0.00000 0.00000 4.05954 R5 2.05952 -0.00005 0.00000 0.00014 0.00014 2.05965 R6 2.67569 0.00003 0.00000 0.00000 0.00000 2.67569 R7 5.93617 0.00020 0.00000 0.00059 0.00059 5.93677 R8 2.05893 -0.00002 0.00000 -0.00006 -0.00006 2.05887 R9 2.60193 -0.00002 0.00000 -0.00001 -0.00001 2.60192 R10 2.05264 0.00000 0.00000 -0.00001 -0.00001 2.05263 R11 2.04573 0.00000 0.00000 -0.00001 -0.00001 2.04572 R12 3.96842 0.00509 0.00000 0.00000 0.00000 3.96842 R13 2.04591 0.00000 0.00000 0.00006 0.00006 2.04597 R14 2.04494 -0.00002 0.00000 -0.00009 -0.00009 2.04485 R15 2.60300 -0.00006 0.00000 -0.00004 -0.00004 2.60296 R16 2.04764 -0.00001 0.00000 -0.00002 -0.00002 2.04762 R17 2.04851 0.00000 0.00000 -0.00001 -0.00001 2.04850 A1 1.97915 0.00002 0.00000 0.00012 0.00012 1.97927 A2 2.13200 -0.00001 0.00000 -0.00012 -0.00012 2.13188 A3 2.11650 -0.00001 0.00000 -0.00008 -0.00008 2.11643 A4 2.09972 -0.00016 0.00000 -0.00015 -0.00015 2.09957 A5 2.10867 0.00015 0.00000 0.00024 0.00024 2.10891 A6 2.06093 0.00003 0.00000 -0.00007 -0.00007 2.06087 A7 1.03651 0.00061 0.00000 -0.00025 -0.00025 1.03626 A8 2.06220 -0.00003 0.00000 -0.00011 -0.00011 2.06209 A9 2.10695 0.00004 0.00000 0.00001 0.00001 2.10696 A10 2.09932 0.00000 0.00000 0.00015 0.00015 2.09947 A11 2.12596 -0.00002 0.00000 -0.00022 -0.00022 2.12574 A12 2.11131 -0.00001 0.00000 -0.00010 -0.00010 2.11121 A13 1.97696 0.00002 0.00000 0.00025 0.00025 1.97720 A14 1.99491 0.00003 0.00000 0.00024 0.00024 1.99515 A15 2.11247 -0.00004 0.00000 -0.00025 -0.00025 2.11223 A16 2.11667 0.00000 0.00000 -0.00004 -0.00004 2.11663 A17 1.70052 0.00042 0.00000 -0.00011 -0.00011 1.70041 A18 2.11080 -0.00001 0.00000 -0.00009 -0.00009 2.11071 A19 2.10646 -0.00001 0.00000 -0.00003 -0.00003 2.10644 A20 1.99164 0.00001 0.00000 -0.00001 -0.00001 1.99163 D1 2.77090 -0.00007 0.00000 -0.00057 -0.00057 2.77033 D2 -0.55222 0.00004 0.00000 -0.00043 -0.00043 -0.55265 D3 0.00446 -0.00005 0.00000 -0.00034 -0.00034 0.00412 D4 2.96452 0.00006 0.00000 -0.00020 -0.00020 2.96432 D5 1.07386 0.00027 0.00000 0.00031 0.00031 1.07417 D6 -1.89108 0.00014 0.00000 0.00014 0.00014 -1.89094 D7 -2.96615 -0.00004 0.00000 0.00010 0.00010 -2.96606 D8 -0.00750 -0.00002 0.00000 0.00045 0.00045 -0.00706 D9 -0.00215 0.00005 0.00000 0.00022 0.00022 -0.00193 D10 2.95650 0.00008 0.00000 0.00057 0.00057 2.95707 D11 -0.02788 0.00023 0.00000 -0.00052 -0.00052 -0.02840 D12 0.57660 0.00000 0.00000 -0.00006 -0.00006 0.57654 D13 -2.98173 -0.00002 0.00000 -0.00019 -0.00019 -2.98191 D14 -2.75182 0.00002 0.00000 0.00027 0.00027 -2.75155 D15 -0.02696 0.00000 0.00000 0.00014 0.00014 -0.02682 D16 -2.02485 0.00001 0.00000 0.00018 0.00018 -2.02467 D17 1.47508 0.00003 0.00000 0.00031 0.00031 1.47539 D18 2.73267 -0.00001 0.00000 0.00007 0.00007 2.73274 D19 0.01933 0.00001 0.00000 0.00044 0.00044 0.01977 D20 -0.02561 0.00000 0.00000 0.00017 0.00017 -0.02545 D21 -2.73895 0.00002 0.00000 0.00054 0.00054 -2.73841 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.523370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3746 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1482 -DE/DX = 0.0033 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4159 -DE/DX = 0.0 ! ! R7 R(5,12) 3.1413 -DE/DX = 0.0002 ! ! R8 R(6,7) 1.0895 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3769 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0826 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1 -DE/DX = 0.0051 ! ! R13 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0821 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3774 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0836 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3969 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.1547 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.2666 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3053 -DE/DX = -0.0002 ! ! A5 A(1,4,6) 120.8179 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.0827 -DE/DX = 0.0 ! ! A7 A(4,5,12) 59.3878 -DE/DX = 0.0006 ! ! A8 A(4,6,7) 118.1556 -DE/DX = 0.0 ! ! A9 A(4,6,8) 120.7192 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.2823 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.8084 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9692 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.2712 -DE/DX = 0.0 ! ! A14 A(12,11,13) 114.2999 -DE/DX = 0.0 ! ! A15 A(12,11,14) 121.0359 -DE/DX = 0.0 ! ! A16 A(13,11,14) 121.2761 -DE/DX = 0.0 ! ! A17 A(5,12,11) 97.4327 -DE/DX = 0.0004 ! ! A18 A(11,14,15) 120.94 -DE/DX = 0.0 ! ! A19 A(11,14,16) 120.6915 -DE/DX = 0.0 ! ! A20 A(15,14,16) 114.1127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 158.7606 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -31.64 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2553 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 169.8548 -DE/DX = 0.0001 ! ! D5 D(1,4,5,12) 61.5279 -DE/DX = 0.0003 ! ! D6 D(6,4,5,12) -108.3512 -DE/DX = 0.0001 ! ! D7 D(1,4,6,7) -169.948 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.43 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) -0.1232 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) 169.3949 -DE/DX = 0.0001 ! ! D11 D(4,5,12,11) -1.5974 -DE/DX = 0.0002 ! ! D12 D(4,6,8,9) 33.0366 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) -170.8403 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -157.6679 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -1.5447 -DE/DX = 0.0 ! ! D16 D(13,11,12,5) -116.0152 -DE/DX = 0.0 ! ! D17 D(14,11,12,5) 84.5159 -DE/DX = 0.0 ! ! D18 D(12,11,14,15) 156.5704 -DE/DX = 0.0 ! ! D19 D(12,11,14,16) 1.1076 -DE/DX = 0.0 ! ! D20 D(13,11,14,15) -1.4675 -DE/DX = 0.0 ! ! D21 D(13,11,14,16) -156.9303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C6H10|LB3714|17-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.0375027193,-0.4874025697,-1.4458896446|H,-1. 1875318662,-1.5619774332,-1.44604662|H,-0.1353266597,-0.1796630754,-1. 956770701|C,-1.662688034,0.3383938102,-0.5422301821|H,-1.2567141205,1. 3268956759,-0.3281685194|C,-2.9482057902,0.0226470178,-0.0396728|H,-3. 47388482,0.7805230653,0.5403150098|C,-3.6047061266,-1.1151761765,-0.45 21950769|H,-3.0688756197,-2.0258417835,-0.7040313791|H,-4.6403780771,- 1.2873978279,-0.1882804466|C,-2.4964165357,-0.441125653,-3.0220417104| H,-2.2095438291,0.5824259178,-3.2274049255|H,-1.9116662179,-1.18218730 48,-3.5511049617|C,-3.7410782712,-0.7415684621,-2.5141892191|H,-4.1770 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222,-0.00017714,-0.00023761,-0.00010864,0.00053740,0.00237243,0.004790 62,-0.00155306,-0.00030752,0.00097972,0.00051248,-0.00066347,-0.000207 90,-0.00000016,0.09284594,-0.13657962,-0.02856745,0.01150505,-0.022185 19,-0.00579435,-0.10852965,0.15586399,-0.00267252,-0.00248929,-0.00801 869,0.00052214,-0.00018137,0.00076295,0.00007478,-0.00006903,0.0001706 7,-0.00652780,0.00156656,0.00452330,0.00012909,-0.00006841,0.00019431, 0.00546363,0.00605952,-0.00218218,0.00003985,-0.00012056,0.00010207,-0 .00753064,0.00345285,-0.01982279,0.00014971,-0.00020963,0.00062396,-0. 00004063,0.00064284,-0.00071902,0.02638695,-0.00435551,0.00192985,-0.0 0145295,0.00022296,-0.00274122,0.00336741,-0.00046439,0.00379746,0.011 93328,-0.02697829,-0.02347339,0.00216114,-0.00424824,0.00423741,-0.032 00296,0.02724208,0.04061623||-0.00235973,0.00002822,-0.00254812,-0.000 00051,0.00000554,-0.00001852,-0.00000066,-0.00000842,-0.00000697,-0.00 000067,0.00007989,0.00004173,-0.00002150,-0.00001678,-0.00001280,0.000 04918,-0.00000358,0.00001305,-0.00002050,0.00000723,0.00000113,-0.0003 1814,0.00092168,-0.00500653,-0.00001666,-0.00000983,-0.00001033,-0.000 00250,-0.00001238,-0.00001243,0.00237118,-0.00003502,0.00254699,0.0000 1874,-0.00001678,-0.00000487,0.00002233,-0.00000470,-0.00000777,0.0002 8753,-0.00092718,0.00500002,-0.00000853,-0.00000803,0.00000649,0.00000 044,0.00000016,0.00001893|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:20:30 2017.