Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7924. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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 -4.4143 -1.20822 0.00026 C -3.0415 -1.20822 0.00026 C -2.31956 0.0169 0.00026 C -3.03743 1.24076 0.00063 C -4.45885 1.21139 0.00079 C -5.13035 0.01341 0.0005 H -0.3437 -0.86889 0.00001 H -4.97503 -2.15457 0.00018 H -2.47671 -2.15255 0.00004 C -0.89783 0.04644 0. C -2.31468 2.46549 0.00075 H -5.00609 2.16585 0.00087 H -6.22999 -0.01295 0.0006 H -2.84082 3.39719 0.001 H -1.24473 2.45529 0.00058 H -0.3822 0.984 -0.00021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(11,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.0 estimate D2E/DX2 ! ! A21 A(7,10,16) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,11,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.9865 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0182 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 179.9984 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -0.0016 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 0.0027 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -179.9973 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.414299 -1.208224 0.000263 2 6 0 -3.041498 -1.208224 0.000263 3 6 0 -2.319560 0.016897 0.000263 4 6 0 -3.037430 1.240763 0.000633 5 6 0 -4.458846 1.211390 0.000787 6 6 0 -5.130351 0.013415 0.000497 7 1 0 -0.343697 -0.868893 0.000014 8 1 0 -4.975030 -2.154570 0.000183 9 1 0 -2.476709 -2.152546 0.000035 10 6 0 -0.897833 0.046440 0.000000 11 6 0 -2.314680 2.465489 0.000748 12 1 0 -5.006087 2.165846 0.000869 13 1 0 -6.229988 -0.012952 0.000599 14 1 0 -2.840822 3.397194 0.001000 15 1 0 -1.244728 2.455288 0.000583 16 1 0 -0.382200 0.984002 -0.000212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.084721 2.719058 2.165331 3.421526 4.611076 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866796 4.609788 3.420252 2.165375 2.719511 15 H 4.844327 4.080405 2.664773 2.165375 3.446423 16 H 4.589518 3.446407 2.165331 2.667616 4.082983 6 7 8 9 10 6 C 0.000000 7 H 4.867291 0.000000 8 H 2.173542 4.806476 0.000000 9 H 3.425376 2.489479 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.873354 5.331267 4.620877 2.803436 12 H 2.156015 5.563049 4.320528 5.004624 4.622730 13 H 1.099953 5.948198 2.482226 4.320297 5.332486 14 H 4.085573 4.943190 5.947851 5.561672 3.873340 15 H 4.589206 3.444131 5.930088 4.769687 2.433699 16 H 4.846337 1.853294 5.562798 3.771591 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.490902 4.807863 0.000000 15 H 1.070000 3.772478 5.562825 1.853294 0.000000 16 H 2.435012 4.772535 5.932162 3.445043 1.705474 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.862805 -0.709541 0.000033 2 6 0 0.677578 -1.402230 -0.000130 3 6 0 -0.563890 -0.708781 0.000003 4 6 0 -0.561647 0.710085 -0.000063 5 6 0 0.680374 1.401945 -0.000053 6 6 0 1.864603 0.706485 0.000103 7 1 0 -1.822827 -2.470522 -0.000142 8 1 0 2.824429 -1.243648 0.000011 9 1 0 0.666446 -2.502506 -0.000139 10 6 0 -1.806266 -1.400651 0.000102 11 6 0 -1.803617 1.402784 -0.000045 12 1 0 0.671242 2.502116 0.000101 13 1 0 2.827295 1.238577 0.000127 14 1 0 -1.819485 2.472666 -0.000067 15 1 0 -2.722228 0.854100 -0.000009 16 1 0 -2.724521 -0.851372 0.000419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4158620 2.3097230 1.3779719 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4085541358 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.109356738026 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0044 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 Alpha occ. eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 Alpha occ. eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49650 -0.49453 Alpha occ. eigenvalues -- -0.44314 -0.43370 -0.38934 -0.38599 -0.29824 Alpha virt. eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 Alpha virt. eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 Alpha virt. eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 Alpha virt. eigenvalues -- 0.22224 0.22626 0.22951 0.23432 0.24639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964224 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852181 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846510 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.336140 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846458 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.852202 0.000000 0.000000 0.000000 14 H 0.000000 0.850191 0.000000 0.000000 15 H 0.000000 0.000000 0.844772 0.000000 16 H 0.000000 0.000000 0.000000 0.844795 Mulliken charges: 1 1 C -0.138904 2 C -0.167424 3 C 0.035972 4 C 0.035776 5 C -0.167354 6 C -0.138740 7 H 0.149876 8 H 0.147819 9 H 0.153490 10 C -0.336140 11 C -0.335950 12 H 0.153542 13 H 0.147798 14 H 0.149809 15 H 0.155228 16 H 0.155205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008915 2 C -0.013934 3 C 0.035972 4 C 0.035776 5 C -0.013813 6 C 0.009058 10 C -0.031060 11 C -0.030913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3572 Y= 0.0003 Z= 0.0002 Tot= 0.3572 N-N= 1.874085541358D+02 E-N=-3.246254691333D+02 KE=-2.480215575335D+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 0.027483868 -0.029009463 0.000005177 2 6 -0.029119192 -0.031687459 -0.000019958 3 6 0.106474809 -0.009099156 -0.000007423 4 6 0.044834289 0.097482694 0.000005266 5 6 -0.042178435 -0.010547406 -0.000022146 6 6 -0.011622976 0.038677134 0.000024022 7 1 0.004075095 0.001535228 -0.000006104 8 1 0.002540155 0.004558191 -0.000002005 9 1 -0.002932649 0.004436110 0.000006490 10 6 -0.072070813 -0.013477425 0.000010489 11 6 -0.047179427 -0.056036586 -0.000001185 12 1 0.002433996 -0.004719896 0.000008136 13 1 0.005237942 -0.000020093 -0.000005025 14 1 0.003338871 0.002810616 0.000000426 15 1 0.002211455 0.006203268 0.000001369 16 1 0.006473012 -0.001105757 0.000002472 ------------------------------------------------------------------- Cartesian Forces: Max 0.106474809 RMS 0.029183464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061780500 RMS 0.014950160 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01808 Eigenvalues --- 0.01815 0.01823 0.02028 0.02029 0.02130 Eigenvalues --- 0.02159 0.02212 0.02296 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39674 Eigenvalues --- 0.39918 0.42148 0.42156 0.42308 0.42879 Eigenvalues --- 0.48497 0.49814 RFO step: Lambda=-3.74317003D-02 EMin= 1.79663397D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.08741099 RMS(Int)= 0.00271160 Iteration 2 RMS(Cart)= 0.00408178 RMS(Int)= 0.00009271 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00009256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01526 0.00000 -0.02985 -0.02994 2.56427 R2 2.67590 0.02929 0.00000 0.05832 0.05813 2.73403 R3 2.07869 -0.00522 0.00000 -0.01390 -0.01390 2.06479 R4 2.68721 0.03127 0.00000 0.06998 0.07006 2.75728 R5 2.07933 -0.00531 0.00000 -0.01417 -0.01417 2.06516 R6 2.68127 0.05613 0.00000 0.12480 0.12498 2.80626 R7 2.68725 -0.06178 0.00000 -0.13421 -0.13421 2.55304 R8 2.68666 0.03140 0.00000 0.07015 0.07024 2.75690 R9 2.68735 -0.06165 0.00000 -0.13396 -0.13396 2.55339 R10 2.59524 -0.01575 0.00000 -0.03084 -0.03093 2.56430 R11 2.07909 -0.00531 0.00000 -0.01414 -0.01414 2.06495 R12 2.07861 -0.00524 0.00000 -0.01395 -0.01395 2.06466 R13 2.02201 0.00080 0.00000 0.00194 0.00194 2.02395 R14 2.02201 0.00215 0.00000 0.00523 0.00523 2.02724 R15 2.02201 0.00081 0.00000 0.00196 0.00196 2.02397 R16 2.02201 0.00215 0.00000 0.00524 0.00524 2.02724 A1 2.10096 0.00578 0.00000 0.01023 0.00994 2.11090 A2 2.10570 -0.00275 0.00000 -0.00439 -0.00424 2.10146 A3 2.07652 -0.00304 0.00000 -0.00584 -0.00569 2.07083 A4 2.10330 0.00406 0.00000 0.01464 0.01462 2.11792 A5 2.10981 -0.00228 0.00000 -0.00858 -0.00857 2.10124 A6 2.07008 -0.00178 0.00000 -0.00606 -0.00605 2.06403 A7 2.07862 -0.00984 0.00000 -0.02477 -0.02447 2.05414 A8 2.12407 -0.01283 0.00000 -0.04921 -0.04936 2.07471 A9 2.08050 0.02268 0.00000 0.07398 0.07383 2.15433 A10 2.08061 -0.01016 0.00000 -0.02593 -0.02563 2.05498 A11 2.07798 0.02310 0.00000 0.07547 0.07532 2.15330 A12 2.12459 -0.01294 0.00000 -0.04954 -0.04969 2.07490 A13 2.10235 0.00428 0.00000 0.01532 0.01531 2.11766 A14 2.07073 -0.00189 0.00000 -0.00642 -0.00642 2.06431 A15 2.11010 -0.00238 0.00000 -0.00890 -0.00890 2.10121 A16 2.10053 0.00588 0.00000 0.01052 0.01023 2.11077 A17 2.07699 -0.00309 0.00000 -0.00602 -0.00588 2.07111 A18 2.10566 -0.00279 0.00000 -0.00449 -0.00435 2.10131 A19 2.09440 0.00159 0.00000 0.00803 0.00803 2.10242 A20 2.09440 0.00548 0.00000 0.02767 0.02767 2.12206 A21 2.09440 -0.00707 0.00000 -0.03569 -0.03569 2.05870 A22 2.09440 0.00159 0.00000 0.00802 0.00802 2.10241 A23 2.09440 0.00550 0.00000 0.02777 0.02777 2.12217 A24 2.09440 -0.00709 0.00000 -0.03579 -0.03579 2.05861 D1 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D2 -3.14154 0.00000 0.00000 -0.00004 -0.00003 -3.14158 D3 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D4 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D6 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D7 3.14144 0.00000 0.00000 0.00005 0.00005 3.14148 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00030 -0.00001 0.00000 -0.00010 -0.00009 0.00020 D10 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D11 -3.14153 0.00000 0.00000 0.00000 0.00001 -3.14152 D12 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D13 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D16 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 D17 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D18 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D19 3.14128 0.00001 0.00000 0.00011 0.00011 3.14138 D20 -0.00032 0.00000 0.00000 0.00008 0.00008 -0.00024 D21 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D22 -3.14138 0.00000 0.00000 -0.00007 -0.00007 -3.14145 D23 3.14145 0.00001 0.00000 0.00009 0.00009 3.14154 D24 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00010 D25 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D26 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D27 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D29 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00011 D30 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D32 -0.00027 0.00001 0.00000 0.00011 0.00011 -0.00016 Item Value Threshold Converged? Maximum Force 0.061781 0.000450 NO RMS Force 0.014950 0.000300 NO Maximum Displacement 0.300984 0.001800 NO RMS Displacement 0.085021 0.001200 NO Predicted change in Energy=-2.039382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.373991 -1.202480 0.000280 2 6 0 -3.017108 -1.216444 0.000225 3 6 0 -2.245263 0.021777 0.000251 4 6 0 -2.996032 1.303023 0.000607 5 6 0 -4.453386 1.236149 0.000737 6 6 0 -5.105159 0.045955 0.000519 7 1 0 -0.403385 -1.001378 -0.000071 8 1 0 -4.936648 -2.139114 0.000213 9 1 0 -2.473956 -2.164744 0.000030 10 6 0 -0.896185 -0.050460 -0.000013 11 6 0 -2.398290 2.514810 0.000768 12 1 0 -5.014607 2.173740 0.000863 13 1 0 -6.197256 0.013727 0.000623 14 1 0 -2.986077 3.410146 0.001022 15 1 0 -1.330166 2.614562 0.000663 16 1 0 -0.286245 0.832041 -0.000194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356955 0.000000 3 C 2.455665 1.459087 0.000000 4 C 2.859426 2.519555 1.485007 0.000000 5 C 2.439922 2.842201 2.520021 1.458887 0.000000 6 C 1.446789 2.440002 2.859998 2.455328 1.356971 7 H 3.975696 2.622557 2.106979 3.468729 4.626990 8 H 1.092641 2.129777 3.451521 3.951493 3.409684 9 H 2.129809 1.092835 2.198448 3.506846 3.935000 10 C 3.663644 2.420296 1.351010 2.498254 3.782729 11 C 4.209709 3.782221 2.497725 1.351194 2.420412 12 H 3.436460 3.934889 3.507166 2.198361 1.092724 13 H 2.191678 3.409789 3.952001 3.451104 2.129647 14 H 4.816911 4.626695 3.468408 2.107147 2.622834 15 H 4.882078 4.185974 2.749534 2.120199 3.413872 16 H 4.566065 3.413782 2.119972 2.750413 4.186689 6 7 8 9 10 6 C 0.000000 7 H 4.817010 0.000000 8 H 2.191558 4.673854 0.000000 9 H 3.436630 2.375013 2.462825 0.000000 10 C 4.210078 1.071027 4.548386 2.638098 0.000000 11 C 3.663658 4.042675 5.301157 4.680166 2.972697 12 H 2.129711 5.598638 4.313559 5.027659 4.680648 13 H 1.092572 5.882124 2.494766 4.313780 5.301459 14 H 3.975964 5.111932 5.882093 5.598364 4.042702 15 H 4.565995 3.732820 5.966921 4.914267 2.700126 16 H 4.882608 1.837157 5.518515 3.710364 1.072769 11 12 13 14 15 11 C 0.000000 12 H 2.638455 0.000000 13 H 4.548358 2.462583 0.000000 14 H 1.071037 2.375633 4.674113 0.000000 15 H 1.072772 3.710718 5.518415 1.837116 0.000000 16 H 2.700453 4.915035 5.967385 3.733058 2.065709 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.838708 -0.724078 0.000008 2 6 0 0.674558 -1.421273 -0.000102 3 6 0 -0.616889 -0.742230 0.000000 4 6 0 -0.615809 0.742776 -0.000039 5 6 0 0.675881 1.420928 -0.000006 6 6 0 1.839437 0.722711 0.000079 7 1 0 -1.690087 -2.555406 -0.000081 8 1 0 2.797310 -1.248432 -0.000023 9 1 0 0.684566 -2.514062 -0.000141 10 6 0 -1.744878 -1.485782 0.000089 11 6 0 -1.743631 1.486914 -0.000057 12 1 0 0.686876 2.513597 0.000102 13 1 0 2.798360 1.246334 0.000100 14 1 0 -1.688369 2.556525 -0.000080 15 1 0 -2.715957 1.033679 -0.000062 16 1 0 -2.716960 -1.032029 0.000353 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890511 2.3887146 1.3657320 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9139839658 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000216 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.893362976035E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010424451 -0.008036665 0.000004745 2 6 -0.017483561 -0.006381070 -0.000007372 3 6 0.010286091 0.003962226 0.000007136 4 6 0.008884996 0.007323470 -0.000005480 5 6 -0.014157386 -0.012212590 -0.000014026 6 6 -0.001873420 0.013038943 0.000011914 7 1 0.007348247 -0.001022368 -0.000005103 8 1 -0.000894176 0.002592945 -0.000001367 9 1 0.000626924 0.002441426 0.000003206 10 6 -0.014722469 0.003958828 0.000000856 11 6 -0.003890288 -0.014875165 -0.000000601 12 1 0.002424212 -0.000592664 0.000004744 13 1 0.001792909 -0.002074620 -0.000003623 14 1 0.002705674 0.006893818 0.000001082 15 1 0.002652323 0.005226824 0.000000712 16 1 0.005875473 -0.000243335 0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.017483561 RMS 0.006409801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009941591 RMS 0.003157918 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-02 DEPred=-2.04D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01816 0.01823 0.02030 0.02030 0.02129 Eigenvalues --- 0.02160 0.02209 0.02296 0.15114 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.22000 0.22246 0.24452 0.25000 Eigenvalues --- 0.26700 0.33388 0.33651 0.33671 0.33685 Eigenvalues --- 0.36035 0.37230 0.37230 0.37231 0.38943 Eigenvalues --- 0.39967 0.40766 0.42152 0.42653 0.46851 Eigenvalues --- 0.48578 0.50913 RFO step: Lambda=-2.79839659D-03 EMin= 1.79663397D-02 Quartic linear search produced a step of 0.07124. Iteration 1 RMS(Cart)= 0.01921004 RMS(Int)= 0.00030527 Iteration 2 RMS(Cart)= 0.00030972 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56427 -0.00744 -0.00213 -0.01593 -0.01809 2.54618 R2 2.73403 0.00421 0.00414 0.00941 0.01350 2.74753 R3 2.06479 -0.00176 -0.00099 -0.00547 -0.00646 2.05833 R4 2.75728 0.00987 0.00499 0.02493 0.02995 2.78723 R5 2.06516 -0.00181 -0.00101 -0.00561 -0.00662 2.05854 R6 2.80626 -0.00112 0.00890 -0.00258 0.00638 2.81264 R7 2.55304 -0.00164 -0.00956 -0.00355 -0.01311 2.53993 R8 2.75690 0.00994 0.00500 0.02511 0.03014 2.78704 R9 2.55339 -0.00182 -0.00954 -0.00401 -0.01355 2.53984 R10 2.56430 -0.00740 -0.00220 -0.01587 -0.01810 2.54620 R11 2.06495 -0.00175 -0.00101 -0.00544 -0.00645 2.05850 R12 2.06466 -0.00173 -0.00099 -0.00537 -0.00636 2.05830 R13 2.02395 0.00429 0.00014 0.01223 0.01237 2.03632 R14 2.02724 0.00314 0.00037 0.00894 0.00931 2.03655 R15 2.02397 0.00428 0.00014 0.01220 0.01234 2.03631 R16 2.02724 0.00313 0.00037 0.00890 0.00927 2.03651 A1 2.11090 -0.00013 0.00071 -0.00330 -0.00268 2.10822 A2 2.10146 0.00224 -0.00030 0.01591 0.01565 2.11711 A3 2.07083 -0.00210 -0.00041 -0.01261 -0.01297 2.05786 A4 2.11792 0.00258 0.00104 0.01178 0.01282 2.13074 A5 2.10124 0.00052 -0.00061 0.00606 0.00546 2.10669 A6 2.06403 -0.00311 -0.00043 -0.01785 -0.01827 2.04575 A7 2.05414 -0.00241 -0.00174 -0.00834 -0.00999 2.04415 A8 2.07471 0.00562 -0.00352 0.02346 0.01990 2.09461 A9 2.15433 -0.00321 0.00526 -0.01512 -0.00991 2.14442 A10 2.05498 -0.00253 -0.00183 -0.00886 -0.01059 2.04439 A11 2.15330 -0.00306 0.00537 -0.01449 -0.00917 2.14413 A12 2.07490 0.00560 -0.00354 0.02335 0.01977 2.09467 A13 2.11766 0.00261 0.00109 0.01193 0.01302 2.13069 A14 2.06431 -0.00314 -0.00046 -0.01804 -0.01850 2.04582 A15 2.10121 0.00053 -0.00063 0.00611 0.00548 2.10668 A16 2.11077 -0.00012 0.00073 -0.00322 -0.00257 2.10819 A17 2.07111 -0.00214 -0.00042 -0.01282 -0.01319 2.05792 A18 2.10131 0.00225 -0.00031 0.01603 0.01577 2.11708 A19 2.10242 0.00481 0.00057 0.03149 0.03206 2.13449 A20 2.12206 0.00264 0.00197 0.01688 0.01885 2.14091 A21 2.05870 -0.00744 -0.00254 -0.04837 -0.05091 2.00779 A22 2.10241 0.00481 0.00057 0.03148 0.03205 2.13446 A23 2.12217 0.00262 0.00198 0.01679 0.01877 2.14093 A24 2.05861 -0.00743 -0.00255 -0.04827 -0.05082 2.00779 D1 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D2 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D3 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D4 0.00009 0.00000 0.00000 -0.00009 -0.00010 -0.00001 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D7 3.14148 0.00000 0.00000 0.00007 0.00008 3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00020 0.00000 -0.00001 -0.00011 -0.00012 0.00009 D10 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D11 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D12 0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 D13 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D14 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D15 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D16 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D17 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00005 D18 3.14139 0.00000 0.00000 0.00016 0.00017 3.14155 D19 3.14138 0.00000 0.00001 0.00017 0.00018 3.14156 D20 -0.00024 0.00000 0.00001 0.00021 0.00022 -0.00002 D21 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D22 -3.14145 0.00000 -0.00001 -0.00009 -0.00010 -3.14155 D23 3.14154 0.00000 0.00001 0.00011 0.00012 -3.14153 D24 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D25 3.14159 0.00000 0.00000 0.00002 0.00003 -3.14157 D26 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D28 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D29 0.00011 0.00000 -0.00001 -0.00010 -0.00010 0.00000 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D31 3.14154 0.00000 0.00000 0.00006 0.00007 -3.14158 D32 -0.00016 0.00000 0.00001 0.00015 0.00016 -0.00001 Item Value Threshold Converged? Maximum Force 0.009942 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.080933 0.001800 NO RMS Displacement 0.019278 0.001200 NO Predicted change in Energy=-1.512628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.383830 -1.212398 0.000315 2 6 0 -3.036488 -1.222790 0.000189 3 6 0 -2.243481 0.020826 0.000244 4 6 0 -2.995637 1.305172 0.000559 5 6 0 -4.468145 1.222332 0.000666 6 6 0 -5.118479 0.042277 0.000550 7 1 0 -0.365415 -0.973294 -0.000210 8 1 0 -4.956883 -2.138690 0.000258 9 1 0 -2.487501 -2.163669 0.000038 10 6 0 -0.900699 -0.038076 -0.000009 11 6 0 -2.389735 2.504873 0.000754 12 1 0 -5.019972 2.161526 0.000853 13 1 0 -6.206696 -0.004100 0.000645 14 1 0 -2.943249 3.429413 0.001001 15 1 0 -1.317711 2.615102 0.000688 16 1 0 -0.279835 0.842806 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347382 0.000000 3 C 2.470210 1.474937 0.000000 4 C 2.874932 2.528291 1.488383 0.000000 5 C 2.436189 2.833419 2.528389 1.474837 0.000000 6 C 1.453932 2.436202 2.875078 2.470093 1.347391 7 H 4.025523 2.682700 2.124948 3.479867 4.653297 8 H 1.089223 2.127626 3.467861 3.963164 3.396371 9 H 2.121551 1.089330 2.198082 3.505860 3.922748 10 C 3.675762 2.442363 1.344072 2.488589 3.783556 11 C 4.218354 3.783353 2.488349 1.344023 2.442273 12 H 3.433371 3.922728 3.505923 2.198016 1.089310 13 H 2.186967 3.396384 3.963294 3.467722 2.127603 14 H 4.860214 4.653137 3.479675 2.124887 2.682632 15 H 4.904166 4.205189 2.754509 2.128698 3.444568 16 H 4.589841 3.444680 2.128745 2.754879 4.205470 6 7 8 9 10 6 C 0.000000 7 H 4.860350 0.000000 8 H 2.186945 4.737059 0.000000 9 H 3.433400 2.433155 2.469508 0.000000 10 C 4.218545 1.077572 4.567845 2.652562 0.000000 11 C 3.675652 4.024365 5.305933 4.669565 2.946832 12 H 2.121537 5.611773 4.300678 5.012057 4.669759 13 H 1.089205 5.921141 2.473562 4.300715 5.306105 14 H 4.025458 5.101868 5.921021 5.611619 4.024362 15 H 4.589692 3.712607 5.986829 4.919864 2.685750 16 H 4.904418 1.818115 5.546539 3.729971 1.077695 11 12 13 14 15 11 C 0.000000 12 H 2.652552 0.000000 13 H 4.567727 2.469463 0.000000 14 H 1.077567 2.433170 4.736992 0.000000 15 H 1.077677 3.729942 5.546386 1.818097 0.000000 16 H 2.685916 4.920154 5.987064 3.712722 2.053830 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847086 -0.727215 -0.000025 2 6 0 0.689531 -1.416783 -0.000064 3 6 0 -0.623066 -0.744081 -0.000002 4 6 0 -0.622706 0.744302 -0.000007 5 6 0 0.689967 1.416636 0.000050 6 6 0 1.847325 0.726717 0.000043 7 1 0 -1.741731 -2.550733 0.000056 8 1 0 2.809562 -1.237164 -0.000058 9 1 0 0.691015 -2.506112 -0.000140 10 6 0 -1.752180 -1.473212 0.000079 11 6 0 -1.751641 1.473620 -0.000070 12 1 0 0.691787 2.505944 0.000090 13 1 0 2.809922 1.236397 0.000070 14 1 0 -1.740963 2.551135 -0.000092 15 1 0 -2.732518 1.027227 -0.000114 16 1 0 -2.732979 -1.026603 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2142349 2.3584134 1.3603038 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7075947540 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875655440438E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267071 -0.002366075 0.000000455 2 6 -0.000692980 0.001266810 0.000000955 3 6 -0.001931831 -0.001194764 -0.000000989 4 6 -0.001898582 -0.001135715 -0.000000696 5 6 0.000715280 -0.001257749 0.000000059 6 6 -0.001435267 0.002269776 0.000000929 7 1 0.002542694 0.000359796 -0.000001289 8 1 -0.000928909 0.000563921 -0.000000018 9 1 0.001587811 0.000653433 -0.000000643 10 6 -0.003870730 0.000177803 0.000001911 11 6 -0.001725588 -0.003383988 0.000000291 12 1 0.001342161 0.001075663 -0.000000118 13 1 0.000029080 -0.001091278 -0.000000742 14 1 0.001558559 0.002050511 -0.000000332 15 1 0.000890079 0.002436275 0.000000491 16 1 0.002551152 -0.000424419 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870730 RMS 0.001392054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003205965 RMS 0.000964899 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-03 DEPred=-1.51D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6401D-01 Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02033 0.02133 Eigenvalues --- 0.02165 0.02211 0.02299 0.10337 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16183 0.22000 0.22417 0.24449 0.25000 Eigenvalues --- 0.27078 0.33651 0.33666 0.33685 0.33731 Eigenvalues --- 0.36404 0.37230 0.37230 0.37253 0.39943 Eigenvalues --- 0.40476 0.42150 0.42292 0.44974 0.48543 Eigenvalues --- 0.48578 0.51294 RFO step: Lambda=-3.36617442D-04 EMin= 1.79663397D-02 Quartic linear search produced a step of 0.23855. Iteration 1 RMS(Cart)= 0.00843735 RMS(Int)= 0.00007140 Iteration 2 RMS(Cart)= 0.00007208 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 0.00057 -0.00432 0.00329 -0.00104 2.54515 R2 2.74753 0.00181 0.00322 0.00509 0.00830 2.75583 R3 2.05833 0.00001 -0.00154 0.00057 -0.00097 2.05736 R4 2.78723 -0.00159 0.00715 -0.00711 0.00004 2.78727 R5 2.05854 0.00024 -0.00158 0.00141 -0.00017 2.05836 R6 2.81264 -0.00071 0.00152 -0.00003 0.00150 2.81414 R7 2.53993 0.00122 -0.00313 0.00184 -0.00129 2.53864 R8 2.78704 -0.00153 0.00719 -0.00695 0.00025 2.78728 R9 2.53984 0.00131 -0.00323 0.00217 -0.00106 2.53878 R10 2.54620 0.00057 -0.00432 0.00327 -0.00105 2.54515 R11 2.05850 0.00025 -0.00154 0.00142 -0.00012 2.05838 R12 2.05830 0.00002 -0.00152 0.00059 -0.00093 2.05737 R13 2.03632 0.00095 0.00295 0.00142 0.00437 2.04069 R14 2.03655 0.00112 0.00222 0.00249 0.00471 2.04126 R15 2.03631 0.00096 0.00294 0.00145 0.00439 2.04070 R16 2.03651 0.00113 0.00221 0.00254 0.00475 2.04126 A1 2.10822 -0.00061 -0.00064 -0.00157 -0.00222 2.10600 A2 2.11711 0.00142 0.00373 0.00727 0.01101 2.12811 A3 2.05786 -0.00081 -0.00309 -0.00570 -0.00878 2.04908 A4 2.13074 0.00023 0.00306 -0.00007 0.00299 2.13372 A5 2.10669 0.00164 0.00130 0.01159 0.01290 2.11959 A6 2.04575 -0.00187 -0.00436 -0.01152 -0.01588 2.02987 A7 2.04415 0.00040 -0.00238 0.00170 -0.00067 2.04348 A8 2.09461 0.00007 0.00475 -0.00328 0.00146 2.09607 A9 2.14442 -0.00047 -0.00236 0.00158 -0.00079 2.14363 A10 2.04439 0.00035 -0.00253 0.00154 -0.00097 2.04342 A11 2.14413 -0.00042 -0.00219 0.00172 -0.00047 2.14366 A12 2.09467 0.00007 0.00472 -0.00326 0.00144 2.09611 A13 2.13069 0.00023 0.00311 -0.00004 0.00307 2.13375 A14 2.04582 -0.00187 -0.00441 -0.01153 -0.01595 2.02987 A15 2.10668 0.00164 0.00131 0.01157 0.01288 2.11956 A16 2.10819 -0.00061 -0.00061 -0.00156 -0.00219 2.10600 A17 2.05792 -0.00082 -0.00315 -0.00572 -0.00886 2.04906 A18 2.11708 0.00143 0.00376 0.00728 0.01105 2.12813 A19 2.13449 0.00166 0.00765 0.00827 0.01592 2.15040 A20 2.14091 0.00154 0.00450 0.00981 0.01430 2.15522 A21 2.00779 -0.00320 -0.01215 -0.01807 -0.03022 1.97757 A22 2.13446 0.00166 0.00765 0.00831 0.01595 2.15041 A23 2.14093 0.00154 0.00448 0.00982 0.01430 2.15523 A24 2.00779 -0.00321 -0.01212 -0.01813 -0.03025 1.97754 D1 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D2 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14158 D3 3.14158 0.00000 0.00001 -0.00001 -0.00001 3.14157 D4 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D5 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D6 -3.14159 0.00000 -0.00002 -0.00002 -0.00003 3.14156 D7 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D9 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D10 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D11 -3.14151 0.00000 0.00000 -0.00002 -0.00001 -3.14152 D12 0.00010 0.00000 0.00001 -0.00003 -0.00001 0.00009 D13 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D15 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D16 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00013 D17 -0.00005 0.00000 0.00003 0.00004 0.00007 0.00002 D18 3.14155 0.00000 0.00004 -0.00001 0.00003 3.14159 D19 3.14156 0.00000 0.00004 0.00002 0.00007 -3.14155 D20 -0.00002 0.00000 0.00005 -0.00002 0.00003 0.00001 D21 0.00005 0.00000 0.00002 0.00000 0.00002 0.00007 D22 -3.14155 0.00000 -0.00002 0.00003 0.00000 -3.14154 D23 -3.14153 0.00000 0.00003 -0.00001 0.00002 -3.14151 D24 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00006 D25 -3.14157 0.00000 0.00001 -0.00004 -0.00004 3.14158 D26 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D27 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D28 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D29 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D30 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D31 -3.14158 0.00000 0.00002 -0.00001 0.00000 -3.14158 D32 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.023559 0.001800 NO RMS Displacement 0.008444 0.001200 NO Predicted change in Energy=-2.343510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387802 -1.217313 0.000332 2 6 0 -3.040989 -1.224736 0.000191 3 6 0 -2.246994 0.018274 0.000247 4 6 0 -2.999399 1.303396 0.000561 5 6 0 -4.471966 1.219295 0.000661 6 6 0 -5.124642 0.041169 0.000560 7 1 0 -0.352947 -0.967887 -0.000264 8 1 0 -4.968717 -2.138090 0.000269 9 1 0 -2.477908 -2.157140 0.000028 10 6 0 -0.904857 -0.039692 -0.000001 11 6 0 -2.393041 2.502238 0.000761 12 1 0 -5.009523 2.166658 0.000843 13 1 0 -6.211915 -0.014793 0.000635 14 1 0 -2.932344 3.437823 0.000976 15 1 0 -1.320131 2.627442 0.000706 16 1 0 -0.270581 0.834667 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.471788 1.474958 0.000000 4 C 2.877784 2.528473 1.489178 0.000000 5 C 2.438062 2.832134 2.528428 1.474967 0.000000 6 C 1.458324 2.438057 2.877739 2.471816 1.346836 7 H 4.042557 2.700285 2.135399 3.487468 4.663698 8 H 1.088710 2.133155 3.472417 3.965102 3.393935 9 H 2.128608 1.089237 2.187635 3.499609 3.921298 10 C 3.676643 2.442824 1.343389 2.488171 3.782766 11 C 4.220680 3.782878 2.488253 1.343463 2.442923 12 H 3.440610 3.921311 3.499588 2.187652 1.089249 13 H 2.184821 3.393926 3.965059 3.472446 2.133166 14 H 4.877361 4.663824 3.487551 2.135480 2.700426 15 H 4.918613 4.219079 2.768905 2.138467 3.452093 16 H 4.600232 3.451999 2.138389 2.768782 4.218954 6 7 8 9 10 6 C 0.000000 7 H 4.877219 0.000000 8 H 2.184830 4.761796 0.000000 9 H 3.440605 2.435113 2.490882 0.000000 10 C 4.220560 1.079884 4.573645 2.637816 0.000000 11 C 3.676752 4.025388 5.307235 4.660151 2.945522 12 H 2.128604 5.613294 4.304941 5.010420 4.660072 13 H 1.088712 5.935983 2.460474 4.304935 5.307117 14 H 4.042701 5.105249 5.936128 5.613387 4.025396 15 H 4.600339 3.723149 6.001872 4.922669 2.699270 16 H 4.918491 1.804435 5.559655 3.717957 1.080190 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.573756 2.490878 0.000000 14 H 1.079892 2.435269 4.761947 0.000000 15 H 1.080190 3.718056 5.559762 1.804424 0.000000 16 H 2.699190 4.922578 6.001753 3.723090 2.077402 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.849717 -0.729031 -0.000037 2 6 0 0.691269 -1.416025 -0.000060 3 6 0 -0.622022 -0.744633 -0.000001 4 6 0 -0.622167 0.744545 -0.000006 5 6 0 0.691046 1.416109 0.000058 6 6 0 1.849602 0.729293 0.000038 7 1 0 -1.758102 -2.552740 0.000114 8 1 0 2.816301 -1.230037 -0.000061 9 1 0 0.676547 -2.505163 -0.000124 10 6 0 -1.750893 -1.472879 0.000075 11 6 0 -1.751223 1.472643 -0.000075 12 1 0 0.676184 2.505256 0.000102 13 1 0 2.816116 1.230437 0.000084 14 1 0 -1.758627 2.552509 -0.000066 15 1 0 -2.740333 1.038508 -0.000129 16 1 0 -2.740067 -1.038893 0.000125 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136912 2.3540113 1.3587409 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6220113489 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000112 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873045534810E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225042 0.000265431 -0.000001018 2 6 0.000284111 0.001056466 0.000000682 3 6 -0.001645969 0.000153189 -0.000000104 4 6 -0.000650507 -0.001435331 0.000000728 5 6 0.001065458 -0.000254751 0.000001281 6 6 0.000344582 0.000066361 -0.000001044 7 1 0.000238627 0.000402683 0.000001086 8 1 -0.000112023 0.000104575 0.000000687 9 1 0.000267384 -0.000291422 -0.000000433 10 6 -0.000359064 0.000115410 -0.000001159 11 6 -0.000121356 -0.000450211 -0.000001654 12 1 -0.000118957 0.000371848 -0.000000520 13 1 0.000037446 -0.000146995 0.000000365 14 1 0.000466826 0.000000676 0.000000536 15 1 -0.000184858 0.000396953 0.000000603 16 1 0.000263259 -0.000354881 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645969 RMS 0.000442442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369424 RMS 0.000315663 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.61D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9393D-01 Trust test= 1.11D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02168 0.02213 0.02301 0.09093 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16067 Eigenvalues --- 0.16287 0.22000 0.22617 0.24449 0.25000 Eigenvalues --- 0.27457 0.33650 0.33653 0.33685 0.33762 Eigenvalues --- 0.36902 0.37230 0.37230 0.37263 0.39942 Eigenvalues --- 0.40266 0.42153 0.43013 0.43504 0.47074 Eigenvalues --- 0.48573 0.52353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27518696D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12324 -0.12324 Iteration 1 RMS(Cart)= 0.00188064 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00027 -0.00013 -0.00071 -0.00084 2.54431 R2 2.75583 -0.00031 0.00102 -0.00110 -0.00007 2.75576 R3 2.05736 -0.00003 -0.00012 -0.00012 -0.00024 2.05713 R4 2.78727 -0.00117 0.00000 -0.00258 -0.00258 2.78469 R5 2.05836 0.00039 -0.00002 0.00116 0.00114 2.05950 R6 2.81414 -0.00137 0.00019 -0.00329 -0.00311 2.81103 R7 2.53864 0.00014 -0.00016 -0.00011 -0.00027 2.53837 R8 2.78728 -0.00119 0.00003 -0.00264 -0.00261 2.78468 R9 2.53878 0.00003 -0.00013 -0.00042 -0.00055 2.53823 R10 2.54515 -0.00027 -0.00013 -0.00073 -0.00086 2.54429 R11 2.05838 0.00038 -0.00001 0.00114 0.00113 2.05951 R12 2.05737 -0.00003 -0.00011 -0.00013 -0.00024 2.05713 R13 2.04069 -0.00022 0.00054 -0.00093 -0.00039 2.04030 R14 2.04126 -0.00013 0.00058 -0.00071 -0.00013 2.04114 R15 2.04070 -0.00023 0.00054 -0.00095 -0.00041 2.04029 R16 2.04126 -0.00014 0.00059 -0.00072 -0.00014 2.04112 A1 2.10600 -0.00005 -0.00027 0.00035 0.00007 2.10607 A2 2.12811 0.00018 0.00136 0.00014 0.00150 2.12961 A3 2.04908 -0.00013 -0.00108 -0.00049 -0.00157 2.04751 A4 2.13372 -0.00028 0.00037 -0.00141 -0.00104 2.13268 A5 2.11959 0.00022 0.00159 0.00007 0.00166 2.12125 A6 2.02987 0.00006 -0.00196 0.00134 -0.00061 2.02926 A7 2.04348 0.00032 -0.00008 0.00103 0.00095 2.04443 A8 2.09607 0.00004 0.00018 0.00018 0.00036 2.09643 A9 2.14363 -0.00036 -0.00010 -0.00121 -0.00130 2.14232 A10 2.04342 0.00034 -0.00012 0.00113 0.00101 2.04442 A11 2.14366 -0.00037 -0.00006 -0.00125 -0.00131 2.14235 A12 2.09611 0.00003 0.00018 0.00012 0.00030 2.09641 A13 2.13375 -0.00028 0.00038 -0.00144 -0.00106 2.13269 A14 2.02987 0.00006 -0.00197 0.00134 -0.00062 2.02925 A15 2.11956 0.00022 0.00159 0.00009 0.00168 2.12124 A16 2.10600 -0.00005 -0.00027 0.00034 0.00007 2.10607 A17 2.04906 -0.00013 -0.00109 -0.00047 -0.00156 2.04750 A18 2.12813 0.00018 0.00136 0.00013 0.00149 2.12961 A19 2.15040 0.00027 0.00196 0.00079 0.00275 2.15315 A20 2.15522 0.00029 0.00176 0.00105 0.00281 2.15803 A21 1.97757 -0.00057 -0.00372 -0.00184 -0.00556 1.97201 A22 2.15041 0.00027 0.00197 0.00075 0.00272 2.15313 A23 2.15523 0.00029 0.00176 0.00102 0.00279 2.15802 A24 1.97754 -0.00056 -0.00373 -0.00178 -0.00551 1.97203 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D10 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14151 D11 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D12 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 D15 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 -3.14155 0.00000 0.00001 -0.00006 -0.00006 3.14158 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D21 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D25 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D26 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D27 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D28 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.007355 0.001800 NO RMS Displacement 0.001882 0.001200 NO Predicted change in Energy=-1.253644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387637 -1.217161 0.000329 2 6 0 -3.041269 -1.224691 0.000183 3 6 0 -2.249202 0.017932 0.000232 4 6 0 -3.000792 1.301624 0.000551 5 6 0 -4.472066 1.219065 0.000659 6 6 0 -5.124446 0.041293 0.000558 7 1 0 -0.351558 -0.964029 -0.000231 8 1 0 -4.969936 -2.136913 0.000284 9 1 0 -2.476407 -2.156724 0.000018 10 6 0 -0.907131 -0.038261 -0.000014 11 6 0 -2.393015 2.499422 0.000749 12 1 0 -5.008386 2.167814 0.000837 13 1 0 -6.211504 -0.016347 0.000644 14 1 0 -2.928452 3.436973 0.000994 15 1 0 -1.320367 2.626219 0.000713 16 1 0 -0.271587 0.835095 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346389 0.000000 3 C 2.469486 1.473595 0.000000 4 C 2.875347 2.526640 1.487533 0.000000 5 C 2.437688 2.831805 2.526627 1.473588 0.000000 6 C 1.458285 2.437692 2.875339 2.469482 1.346382 7 H 4.044009 2.702312 2.136656 3.485918 4.663097 8 H 1.088584 2.133519 3.470698 3.962457 3.392707 9 H 2.129690 1.089842 2.186493 3.497879 3.921556 10 C 3.674743 2.441754 1.343248 2.485702 3.780163 11 C 4.217998 3.780112 2.485654 1.343172 2.441673 12 H 3.441422 3.921560 3.497869 2.186484 1.089846 13 H 2.183677 3.392710 3.962450 3.470694 2.133516 14 H 4.877519 4.663029 3.485861 2.136574 2.702196 15 H 4.917288 4.217939 2.768736 2.139715 3.451563 16 H 4.599307 3.451645 2.139794 2.768792 4.217991 6 7 8 9 10 6 C 0.000000 7 H 4.877616 0.000000 8 H 2.183680 4.764983 0.000000 9 H 3.441423 2.436699 2.493607 0.000000 10 C 4.218066 1.079679 4.572825 2.636383 0.000000 11 C 3.674658 4.020328 5.304349 4.656893 2.940695 12 H 2.129685 5.611994 4.304899 5.011242 4.656937 13 H 1.088585 5.936082 2.457294 4.304900 5.304419 14 H 4.043889 5.099922 5.935981 5.611934 4.020323 15 H 4.599224 3.718665 6.000565 4.920668 2.696334 16 H 4.917353 1.800901 5.559435 3.716479 1.080123 11 12 13 14 15 11 C 0.000000 12 H 2.636309 0.000000 13 H 4.572740 2.493603 0.000000 14 H 1.079674 2.436574 4.764857 0.000000 15 H 1.080116 3.716398 5.559351 1.800905 0.000000 16 H 2.696375 4.920711 6.000631 3.718696 2.075588 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848806 -0.729203 -0.000037 2 6 0 0.690716 -1.415928 -0.000058 3 6 0 -0.620637 -0.743742 0.000007 4 6 0 -0.620588 0.743791 -0.000002 5 6 0 0.690809 1.415877 0.000056 6 6 0 1.848850 0.729082 0.000038 7 1 0 -1.762155 -2.549908 0.000070 8 1 0 2.816008 -1.228739 -0.000077 9 1 0 0.674142 -2.505644 -0.000120 10 6 0 -1.750432 -1.470292 0.000078 11 6 0 -1.750255 1.470403 -0.000071 12 1 0 0.674306 2.505598 0.000105 13 1 0 2.816085 1.228555 0.000075 14 1 0 -1.761863 2.550014 -0.000092 15 1 0 -2.739995 1.037891 -0.000146 16 1 0 -2.740143 -1.037696 0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187390 2.3559296 1.3602822 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6769683884 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872916486272E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339890 0.000047775 0.000000027 2 6 0.000506669 0.000090603 -0.000000053 3 6 -0.000517907 0.000021158 -0.000000351 4 6 -0.000269466 -0.000549573 -0.000000506 5 6 0.000316503 0.000401410 0.000000104 6 6 -0.000129174 -0.000327641 -0.000000146 7 1 0.000012832 0.000108097 -0.000000888 8 1 -0.000036708 -0.000051516 0.000000073 9 1 -0.000013064 -0.000156278 -0.000000259 10 6 0.000402615 -0.000036664 0.000002542 11 6 0.000207616 0.000447436 0.000002422 12 1 -0.000143008 0.000064042 -0.000000181 13 1 -0.000062886 -0.000006630 0.000000010 14 1 0.000101716 -0.000032671 -0.000000826 15 1 -0.000066225 0.000081771 -0.000000916 16 1 0.000030377 -0.000101320 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549573 RMS 0.000200043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552799 RMS 0.000116601 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.25D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5903D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02033 0.02035 0.02139 Eigenvalues --- 0.02169 0.02213 0.02301 0.08500 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16365 0.21832 0.22000 0.24450 0.25000 Eigenvalues --- 0.27758 0.32531 0.33652 0.33684 0.33700 Eigenvalues --- 0.35558 0.37230 0.37230 0.37242 0.39898 Eigenvalues --- 0.39964 0.41143 0.42176 0.44544 0.48573 Eigenvalues --- 0.51107 0.58160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.56041568D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99783 0.01710 -0.01493 Iteration 1 RMS(Cart)= 0.00047907 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54431 0.00038 -0.00001 0.00070 0.00068 2.54499 R2 2.75576 0.00001 0.00012 -0.00013 0.00000 2.75576 R3 2.05713 0.00006 -0.00001 0.00018 0.00017 2.05729 R4 2.78469 -0.00001 0.00001 -0.00029 -0.00028 2.78441 R5 2.05950 0.00013 -0.00001 0.00048 0.00048 2.05998 R6 2.81103 0.00008 0.00003 -0.00016 -0.00013 2.81090 R7 2.53837 0.00045 -0.00002 0.00102 0.00100 2.53937 R8 2.78468 0.00000 0.00001 -0.00026 -0.00025 2.78443 R9 2.53823 0.00055 -0.00001 0.00123 0.00122 2.53944 R10 2.54429 0.00039 -0.00001 0.00071 0.00070 2.54500 R11 2.05951 0.00013 0.00000 0.00048 0.00047 2.05998 R12 2.05713 0.00006 -0.00001 0.00018 0.00017 2.05729 R13 2.04030 -0.00009 0.00007 -0.00036 -0.00030 2.04000 R14 2.04114 -0.00006 0.00007 -0.00028 -0.00021 2.04092 R15 2.04029 -0.00008 0.00007 -0.00035 -0.00028 2.04001 R16 2.04112 -0.00006 0.00007 -0.00027 -0.00019 2.04093 A1 2.10607 0.00000 -0.00003 0.00015 0.00011 2.10618 A2 2.12961 0.00000 0.00016 -0.00012 0.00004 2.12965 A3 2.04751 -0.00001 -0.00013 -0.00003 -0.00016 2.04735 A4 2.13268 -0.00007 0.00005 -0.00047 -0.00043 2.13225 A5 2.12125 -0.00006 0.00019 -0.00054 -0.00035 2.12089 A6 2.02926 0.00013 -0.00024 0.00102 0.00078 2.03004 A7 2.04443 0.00007 -0.00001 0.00034 0.00032 2.04476 A8 2.09643 -0.00007 0.00002 -0.00027 -0.00025 2.09618 A9 2.14232 0.00000 -0.00001 -0.00007 -0.00007 2.14225 A10 2.04442 0.00007 -0.00002 0.00033 0.00031 2.04473 A11 2.14235 -0.00001 0.00000 -0.00008 -0.00009 2.14226 A12 2.09641 -0.00006 0.00002 -0.00025 -0.00023 2.09619 A13 2.13269 -0.00007 0.00005 -0.00048 -0.00043 2.13226 A14 2.02925 0.00013 -0.00024 0.00103 0.00079 2.03004 A15 2.12124 -0.00006 0.00019 -0.00054 -0.00035 2.12089 A16 2.10607 0.00000 -0.00003 0.00014 0.00011 2.10618 A17 2.04750 0.00000 -0.00013 -0.00002 -0.00015 2.04735 A18 2.12961 0.00000 0.00016 -0.00012 0.00004 2.12965 A19 2.15315 0.00003 0.00023 0.00012 0.00036 2.15351 A20 2.15803 0.00007 0.00021 0.00040 0.00061 2.15864 A21 1.97201 -0.00010 -0.00044 -0.00053 -0.00097 1.97104 A22 2.15313 0.00004 0.00023 0.00015 0.00038 2.15351 A23 2.15802 0.00007 0.00021 0.00042 0.00063 2.15865 A24 1.97203 -0.00011 -0.00044 -0.00057 -0.00101 1.97103 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D11 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D15 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D18 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D19 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D20 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D23 -3.14151 0.00000 0.00000 -0.00001 0.00000 -3.14152 D24 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D25 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D26 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D27 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D28 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-1.333790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387803 -1.217280 0.000328 2 6 0 -3.041073 -1.224951 0.000189 3 6 0 -2.249488 0.017801 0.000249 4 6 0 -3.001041 1.301435 0.000568 5 6 0 -4.472207 1.219342 0.000665 6 6 0 -5.124624 0.041167 0.000556 7 1 0 -0.350994 -0.963710 -0.000248 8 1 0 -4.970283 -2.137021 0.000277 9 1 0 -2.476507 -2.157459 0.000018 10 6 0 -0.906884 -0.038315 0.000006 11 6 0 -2.392868 2.499753 0.000768 12 1 0 -5.009102 2.168053 0.000837 13 1 0 -6.211760 -0.016656 0.000634 14 1 0 -2.927794 3.437426 0.000979 15 1 0 -1.320390 2.627118 0.000701 16 1 0 -0.270936 0.834608 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.918172 4.218908 2.769793 2.140566 3.451924 16 H 4.599873 3.451875 2.140523 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.599928 3.719378 6.001561 4.922274 2.697317 16 H 4.918113 1.800098 5.560075 3.717123 1.080011 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 1.080014 3.717167 5.560129 1.800096 0.000000 16 H 2.697277 4.922224 6.001502 3.719349 2.077125 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6613606158 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906668681E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002497 0.000059166 0.000000021 2 6 0.000055527 0.000006342 0.000000373 3 6 0.000198026 0.000023372 0.000000346 4 6 0.000127269 0.000204549 0.000000381 5 6 0.000039975 0.000049033 0.000000279 6 6 0.000054429 -0.000025185 0.000000019 7 1 -0.000025805 0.000014488 0.000001157 8 1 0.000016702 -0.000011707 -0.000000019 9 1 -0.000057585 0.000003230 0.000000005 10 6 -0.000205788 0.000015996 -0.000003140 11 6 -0.000109649 -0.000230835 -0.000002892 12 1 -0.000024230 -0.000052578 0.000000036 13 1 -0.000001583 0.000020747 -0.000000035 14 1 -0.000000386 -0.000034883 0.000001058 15 1 -0.000039226 -0.000017993 0.000001124 16 1 -0.000030174 -0.000023741 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230835 RMS 0.000069660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320545 RMS 0.000053284 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.82D-07 DEPred=-1.33D-06 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-03 DXNew= 8.4853D-01 9.3030D-03 Trust test= 7.36D-01 RLast= 3.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02169 0.02213 0.02301 0.08652 0.14171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16116 0.21694 0.22000 0.24450 0.25000 Eigenvalues --- 0.27608 0.33032 0.33652 0.33685 0.33731 Eigenvalues --- 0.35478 0.37230 0.37230 0.37266 0.39944 Eigenvalues --- 0.40214 0.42151 0.42493 0.45385 0.48573 Eigenvalues --- 0.53266 0.75027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.56408964D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82927 0.21719 -0.06268 0.01622 Iteration 1 RMS(Cart)= 0.00016699 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 -0.00014 0.00016 0.00002 2.54502 R2 2.75576 -0.00005 -0.00014 0.00002 -0.00012 2.75564 R3 2.05729 0.00000 -0.00002 0.00005 0.00003 2.05732 R4 2.78441 -0.00003 -0.00007 0.00002 -0.00005 2.78435 R5 2.05998 -0.00003 -0.00003 -0.00003 -0.00006 2.05992 R6 2.81090 -0.00005 -0.00015 0.00007 -0.00008 2.81082 R7 2.53937 -0.00026 -0.00016 -0.00018 -0.00035 2.53902 R8 2.78443 -0.00004 -0.00008 0.00001 -0.00007 2.78435 R9 2.53944 -0.00032 -0.00022 -0.00022 -0.00043 2.53901 R10 2.54500 -0.00005 -0.00014 0.00016 0.00002 2.54502 R11 2.05998 -0.00003 -0.00003 -0.00003 -0.00006 2.05992 R12 2.05729 0.00000 -0.00002 0.00005 0.00003 2.05732 R13 2.04000 -0.00003 -0.00004 -0.00003 -0.00007 2.03993 R14 2.04092 -0.00004 -0.00005 -0.00005 -0.00010 2.04083 R15 2.04001 -0.00003 -0.00004 -0.00004 -0.00008 2.03993 R16 2.04093 -0.00004 -0.00005 -0.00005 -0.00010 2.04083 A1 2.10618 0.00001 0.00002 0.00001 0.00003 2.10622 A2 2.12965 -0.00003 -0.00012 -0.00003 -0.00014 2.12951 A3 2.04735 0.00002 0.00010 0.00001 0.00011 2.04746 A4 2.13225 -0.00001 -0.00002 -0.00005 -0.00007 2.13218 A5 2.12089 -0.00004 -0.00007 -0.00022 -0.00029 2.12061 A6 2.03004 0.00006 0.00010 0.00026 0.00036 2.03040 A7 2.04476 0.00000 0.00000 0.00003 0.00003 2.04479 A8 2.09618 -0.00001 0.00004 -0.00007 -0.00004 2.09614 A9 2.14225 0.00001 -0.00003 0.00004 0.00001 2.14226 A10 2.04473 0.00001 0.00001 0.00004 0.00005 2.04478 A11 2.14226 0.00001 -0.00004 0.00004 0.00000 2.14226 A12 2.09619 -0.00002 0.00003 -0.00008 -0.00005 2.09614 A13 2.13226 -0.00001 -0.00002 -0.00005 -0.00008 2.13218 A14 2.03004 0.00006 0.00010 0.00026 0.00036 2.03040 A15 2.12089 -0.00004 -0.00007 -0.00021 -0.00028 2.12061 A16 2.10618 0.00001 0.00002 0.00001 0.00003 2.10622 A17 2.04735 0.00002 0.00010 0.00002 0.00011 2.04746 A18 2.12965 -0.00003 -0.00012 -0.00003 -0.00015 2.12951 A19 2.15351 -0.00001 -0.00019 0.00010 -0.00009 2.15342 A20 2.15864 0.00000 -0.00021 0.00017 -0.00004 2.15860 A21 1.97104 0.00002 0.00040 -0.00027 0.00013 1.97116 A22 2.15351 -0.00001 -0.00020 0.00010 -0.00010 2.15342 A23 2.15865 -0.00001 -0.00021 0.00016 -0.00005 2.15860 A24 1.97103 0.00002 0.00041 -0.00027 0.00014 1.97117 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D15 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D18 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14158 D19 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D20 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D23 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D24 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D25 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14157 D26 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 D27 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00001 D28 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14156 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.712199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6754 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3126 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.681 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9984 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9963 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0045 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9935 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0013 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9963 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9958 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0014 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0009 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9997 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387803 -1.217280 0.000328 2 6 0 -3.041073 -1.224951 0.000189 3 6 0 -2.249488 0.017801 0.000249 4 6 0 -3.001041 1.301435 0.000568 5 6 0 -4.472207 1.219342 0.000665 6 6 0 -5.124624 0.041167 0.000556 7 1 0 -0.350994 -0.963710 -0.000248 8 1 0 -4.970283 -2.137021 0.000277 9 1 0 -2.476507 -2.157459 0.000018 10 6 0 -0.906884 -0.038315 0.000006 11 6 0 -2.392868 2.499753 0.000768 12 1 0 -5.009102 2.168053 0.000837 13 1 0 -6.211760 -0.016656 0.000634 14 1 0 -2.927794 3.437426 0.000979 15 1 0 -1.320390 2.627118 0.000701 16 1 0 -0.270936 0.834608 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.918172 4.218908 2.769793 2.140566 3.451924 16 H 4.599873 3.451875 2.140523 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.599928 3.719378 6.001561 4.922274 2.697317 16 H 4.918113 1.800098 5.560075 3.717123 1.080011 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 1.080014 3.717167 5.560129 1.800096 0.000000 16 H 2.697277 4.922224 6.001502 3.719349 2.077125 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365985 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365985 11 C -0.365981 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158196 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018677 6 C 0.008000 10 C -0.051397 11 C -0.051398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613606158D+02 E-N=-3.231213538785D+02 KE=-2.480763549126D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8|AP6715|25-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.3878031991,-1.2172795635,0.000328256|C,-3.04107320 08,-1.2249509988,0.0001886702|C,-2.2494877016,0.0178010872,0.000249434 8|C,-3.0010411057,1.3014346917,0.0005681957|C,-4.4722067429,1.21934155 41,0.000665156|C,-5.124624071,0.0411665391,0.0005560473|H,-0.350994380 7,-0.9637097123,-0.0002475385|H,-4.9702829672,-2.1370205163,0.00027664 37|H,-2.476507257,-2.15745925,0.0000176477|C,-0.906883856,-0.038315130 2,0.0000058388|C,-2.3928680245,2.4997532717,0.0007683066|H,-5.00910192 92,2.1680531522,0.000836586|H,-6.2117598177,-0.0166560828,0.0006336865 |H,-2.9277942191,3.4374260778,0.0009787761|H,-1.320390435,2.6271177338 ,0.0007007597|H,-0.2709364923,0.8346075161,-0.0000018366||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=7.338e-009|RMSF=6.966e-005|Di pole=-0.0836664,-0.0489901,-0.0000295|PG=C01 [X(C8H8)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:57:31 2018. 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: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3878031991,-1.2172795635,0.000328256 C,0,-3.0410732008,-1.2249509988,0.0001886702 C,0,-2.2494877016,0.0178010872,0.0002494348 C,0,-3.0010411057,1.3014346917,0.0005681957 C,0,-4.4722067429,1.2193415541,0.000665156 C,0,-5.124624071,0.0411665391,0.0005560473 H,0,-0.3509943807,-0.9637097123,-0.0002475385 H,0,-4.9702829672,-2.1370205163,0.0002766437 H,0,-2.476507257,-2.15745925,0.0000176477 C,0,-0.906883856,-0.0383151302,0.0000058388 C,0,-2.3928680245,2.4997532717,0.0007683066 H,0,-5.0091019292,2.1680531522,0.000836586 H,0,-6.2117598177,-0.0166560828,0.0006336865 H,0,-2.9277942191,3.4374260778,0.0009787761 H,0,-1.320390435,2.6271177338,0.0007007597 H,0,-0.2709364923,0.8346075161,-0.0000018366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3438 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3438 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6754 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0201 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3046 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1692 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5182 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3126 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1559 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1022 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7419 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1546 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1695 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3125 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.518 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6754 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3044 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0202 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3868 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.681 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9322 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3872 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6814 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9314 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9984 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9983 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0016 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9951 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9963 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0045 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0057 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9935 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0067 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9977 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9987 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9958 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0039 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9986 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0009 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9993 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9997 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0 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 -4.387803 -1.217280 0.000328 2 6 0 -3.041073 -1.224951 0.000189 3 6 0 -2.249488 0.017801 0.000249 4 6 0 -3.001041 1.301435 0.000568 5 6 0 -4.472207 1.219342 0.000665 6 6 0 -5.124624 0.041167 0.000556 7 1 0 -0.350994 -0.963710 -0.000248 8 1 0 -4.970283 -2.137021 0.000277 9 1 0 -2.476507 -2.157459 0.000018 10 6 0 -0.906884 -0.038315 0.000006 11 6 0 -2.392868 2.499753 0.000768 12 1 0 -5.009102 2.168053 0.000837 13 1 0 -6.211760 -0.016656 0.000634 14 1 0 -2.927794 3.437426 0.000979 15 1 0 -1.320390 2.627118 0.000701 16 1 0 -0.270936 0.834608 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469376 1.473445 0.000000 4 C 2.875244 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526693 1.473454 0.000000 6 C 1.458284 2.438081 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088672 2.133945 3.470732 3.962435 3.393118 9 H 2.130021 1.090095 2.187075 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780687 2.486090 1.343816 2.441947 12 H 3.441873 3.922450 3.498436 2.187084 1.090096 13 H 2.183647 3.393115 3.962422 3.470746 2.133948 14 H 4.878310 4.663753 3.486249 2.137247 2.702797 15 H 4.918172 4.218908 2.769793 2.140566 3.451924 16 H 4.599873 3.451875 2.140523 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765972 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637137 0.000000 11 C 3.675206 4.020550 5.304973 4.657964 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657924 13 H 1.088672 5.936791 2.457074 4.305247 5.304920 14 H 4.044829 5.099990 5.936852 5.613056 4.020554 15 H 4.599928 3.719378 6.001561 4.922274 2.697317 16 H 4.918113 1.800098 5.560075 3.717123 1.080011 11 12 13 14 15 11 C 0.000000 12 H 2.637177 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079526 2.437858 4.766038 0.000000 15 H 1.080014 3.717167 5.560129 1.800096 0.000000 16 H 2.697277 4.922224 6.001502 3.719349 2.077125 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178652 2.3554563 1.3599683 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6613606158 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\xylxyene reactant exercise 3.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=898175. 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) = 0.872906668688E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. 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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=3.00D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365985 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365985 11 C -0.365981 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158196 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018677 6 C 0.008000 10 C -0.051397 11 C -0.051398 APT charges: 1 1 C -0.153146 2 C -0.193686 3 C 0.072192 4 C 0.072184 5 C -0.193683 6 C -0.153151 7 H 0.221133 8 H 0.178378 9 H 0.172875 10 C -0.463278 11 C -0.463274 12 H 0.172873 13 H 0.178378 14 H 0.221133 15 H 0.165513 16 H 0.165512 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025231 2 C -0.020810 3 C 0.072192 4 C 0.072184 5 C -0.020810 6 C 0.025228 10 C -0.076633 11 C -0.076629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613606158D+02 E-N=-3.231213538761D+02 KE=-2.480763549038D+01 Exact polarizability: 107.342 -0.002 101.911 0.000 -0.001 13.023 Approx polarizability: 84.791 -0.001 65.490 0.000 0.000 8.422 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 --- -0.0552 -0.0527 -0.0031 6.3290 7.1651 7.8447 Low frequencies --- 12.7440 194.9864 337.3918 Diagonal vibrational polarizability: 2.6903992 2.6598677 10.7913382 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 -- 12.3876 194.9862 337.3918 Red. masses -- 3.1295 3.1724 2.5159 Frc consts -- 0.0003 0.0711 0.1687 IR Inten -- 0.0000 0.8155 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.4430 411.2364 420.0294 Red. masses -- 2.0943 2.2762 2.9238 Frc consts -- 0.1843 0.2268 0.3039 IR Inten -- 0.0000 9.3344 2.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5625 553.9493 576.6577 Red. masses -- 4.7218 6.8548 1.0732 Frc consts -- 0.6239 1.2393 0.2103 IR Inten -- 0.4021 0.8619 12.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 595.1522 707.8857 805.5598 Red. masses -- 1.1187 2.6668 1.2629 Frc consts -- 0.2335 0.7874 0.4829 IR Inten -- 0.0000 0.0000 73.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5909 836.5967 895.9232 Red. masses -- 5.9966 3.4528 1.5247 Frc consts -- 2.3617 1.4238 0.7211 IR Inten -- 1.9273 0.7551 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5169 954.2177 959.0013 Red. masses -- 1.5679 1.5649 1.4495 Frc consts -- 0.8364 0.8395 0.7854 IR Inten -- 5.9260 2.6708 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7950 1029.3340 1036.9206 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9507 0.8694 0.8624 IR Inten -- 0.0000 0.0001 187.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0743 1163.5711 1194.5260 Red. masses -- 1.8792 1.4190 1.0639 Frc consts -- 1.3375 1.1320 0.8944 IR Inten -- 3.3431 16.1421 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1567 1314.9406 1330.1186 Red. masses -- 1.3568 1.2507 1.1721 Frc consts -- 1.2856 1.2741 1.2217 IR Inten -- 0.0112 7.3818 33.1864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6230 1378.0876 1414.8101 Red. masses -- 1.5140 1.7701 6.0180 Frc consts -- 1.6369 1.9807 7.0973 IR Inten -- 2.0775 4.0356 23.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.5823 1747.7005 1748.0660 Red. masses -- 10.1066 9.7206 9.4827 Frc consts -- 17.5258 17.4935 17.0725 IR Inten -- 0.2947 1.3333 0.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.06 -0.08 0.00 -0.26 -0.16 0.00 2 6 0.40 0.18 0.00 0.03 0.05 0.00 0.22 0.12 0.00 3 6 -0.14 -0.08 0.00 0.29 0.26 0.00 0.39 0.24 0.00 4 6 -0.14 0.08 0.00 0.42 -0.34 0.00 -0.25 0.12 0.00 5 6 0.40 -0.18 0.00 0.12 -0.09 0.00 -0.20 0.09 0.00 6 6 -0.31 0.30 0.00 -0.16 0.13 0.00 0.22 -0.12 0.00 7 1 0.01 0.06 0.00 -0.03 -0.15 0.00 0.03 -0.20 0.00 8 1 -0.22 -0.05 0.00 -0.08 -0.03 0.00 -0.06 0.18 0.00 9 1 -0.04 0.16 0.00 0.10 0.05 0.00 0.06 0.12 0.00 10 6 0.07 0.06 0.00 -0.25 -0.17 0.00 -0.34 -0.21 0.00 11 6 0.07 -0.06 0.00 -0.36 0.24 0.00 0.22 -0.13 0.00 12 1 -0.04 -0.16 0.00 0.12 -0.09 0.00 -0.02 0.09 0.00 13 1 -0.22 0.05 0.00 -0.09 -0.04 0.00 0.02 0.18 0.00 14 1 0.01 -0.06 0.00 -0.02 0.22 0.00 -0.04 -0.13 0.00 15 1 0.03 0.01 0.00 -0.21 -0.11 0.00 0.13 0.07 0.00 16 1 0.03 -0.01 0.00 -0.14 0.07 0.00 -0.20 0.11 0.00 34 35 36 A A A Frequencies -- 1765.6683 2726.7493 2726.8310 Red. masses -- 9.7847 1.0956 1.0942 Frc consts -- 17.9728 4.7995 4.7936 IR Inten -- 0.0462 42.8511 37.5706 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.03 0.39 0.00 0.04 0.53 0.00 8 1 0.04 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 10 6 -0.18 -0.12 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 11 6 0.18 -0.11 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 12 1 -0.10 -0.15 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 13 1 -0.04 -0.20 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.53 0.00 -0.03 0.39 0.00 15 1 0.09 0.04 0.00 -0.56 -0.20 0.00 0.41 0.15 0.00 16 1 -0.09 0.04 0.00 -0.42 0.15 0.00 -0.56 0.20 0.00 37 38 39 A A A Frequencies -- 2744.8622 2748.4450 2755.5310 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7501 4.7590 4.8017 IR Inten -- 98.5610 38.0950 96.1394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.00 0.31 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.55 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.55 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.31 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3862 2781.7141 2788.4820 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8635 4.8069 4.8312 IR Inten -- 191.7951 239.1524 114.9705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 16 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.85047 766.196021327.04648 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11304 0.06527 Rotational constants (GHZ): 3.21787 2.35546 1.35997 Zero-point vibrational energy 325815.3 (Joules/Mol) 77.87172 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.82 280.54 485.43 556.00 591.68 (Kelvin) 604.33 681.35 797.01 829.68 856.29 1018.49 1159.02 1176.33 1203.67 1289.03 1369.02 1372.90 1379.79 1415.46 1480.98 1491.90 1581.32 1674.12 1718.65 1824.59 1891.90 1913.74 1949.00 1982.76 2035.59 2468.34 2514.55 2515.07 2540.40 3923.18 3923.30 3949.24 3954.39 3964.59 3977.33 4002.26 4012.00 Zero-point correction= 0.124096 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091473 Sum of electronic and zero-point Energies= 0.211387 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.501 85.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.539 17.955 Vibration 1 0.593 1.987 7.586 Vibration 2 0.636 1.847 2.180 Vibration 3 0.718 1.601 1.224 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.922 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.842133D-42 -42.074619 -96.880391 Total V=0 0.101317D+16 15.005683 34.551862 Vib (Bot) 0.746622D-55 -55.126899 -126.934377 Vib (Bot) 1 0.167259D+02 1.223391 2.816961 Vib (Bot) 2 0.102455D+01 0.010533 0.024254 Vib (Bot) 3 0.551259D+00 -0.258644 -0.595550 Vib (Bot) 4 0.465753D+00 -0.331845 -0.764101 Vib (Bot) 5 0.429822D+00 -0.366711 -0.844384 Vib (Bot) 6 0.418031D+00 -0.378791 -0.872199 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035325 Vib (Bot) 8 0.282223D+00 -0.549408 -1.265059 Vib (Bot) 9 0.265135D+00 -0.576534 -1.327518 Vib (Bot) 10 0.252144D+00 -0.598352 -1.377757 Vib (V=0) 0.898261D+02 1.953403 4.497876 Vib (V=0) 1 0.172334D+02 1.236371 2.846851 Vib (V=0) 2 0.164005D+01 0.214856 0.494724 Vib (V=0) 3 0.124424D+01 0.094903 0.218521 Vib (V=0) 4 0.118332D+01 0.073102 0.168324 Vib (V=0) 5 0.115935D+01 0.064216 0.147862 Vib (V=0) 6 0.115173D+01 0.061350 0.141264 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106595D+01 0.027736 0.063864 Vib (V=0) 10 0.105998D+01 0.025297 0.058249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270323D+06 5.431883 12.507373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002496 0.000059166 0.000000022 2 6 0.000055528 0.000006341 0.000000373 3 6 0.000198028 0.000023370 0.000000347 4 6 0.000127269 0.000204550 0.000000382 5 6 0.000039974 0.000049033 0.000000281 6 6 0.000054430 -0.000025185 0.000000016 7 1 -0.000025805 0.000014488 0.000001158 8 1 0.000016702 -0.000011707 -0.000000018 9 1 -0.000057585 0.000003230 0.000000005 10 6 -0.000205788 0.000015997 -0.000003142 11 6 -0.000109650 -0.000230836 -0.000002892 12 1 -0.000024231 -0.000052577 0.000000036 13 1 -0.000001582 0.000020747 -0.000000036 14 1 -0.000000386 -0.000034883 0.000001056 15 1 -0.000039225 -0.000017993 0.000001125 16 1 -0.000030174 -0.000023741 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230836 RMS 0.000069660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320546 RMS 0.000053284 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04435 0.04447 0.08567 0.08588 Eigenvalues --- 0.10408 0.10589 0.10773 0.10933 0.11208 Eigenvalues --- 0.11223 0.14609 0.14736 0.15348 0.16552 Eigenvalues --- 0.18512 0.26232 0.26376 0.26896 0.26942 Eigenvalues --- 0.27524 0.27959 0.28030 0.28082 0.37872 Eigenvalues --- 0.38718 0.39892 0.42596 0.66337 0.71780 Eigenvalues --- 0.74938 0.76530 Angle between quadratic step and forces= 48.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021515 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 0.00000 0.00000 0.00000 2.54499 R2 2.75576 -0.00005 0.00000 -0.00019 -0.00019 2.75557 R3 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R4 2.78441 -0.00003 0.00000 -0.00005 -0.00005 2.78435 R5 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R6 2.81090 -0.00005 0.00000 -0.00001 -0.00001 2.81089 R7 2.53937 -0.00026 0.00000 -0.00035 -0.00035 2.53902 R8 2.78443 -0.00004 0.00000 -0.00007 -0.00007 2.78435 R9 2.53944 -0.00032 0.00000 -0.00042 -0.00042 2.53902 R10 2.54500 -0.00005 0.00000 -0.00001 -0.00001 2.54499 R11 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R12 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R13 2.04000 -0.00003 0.00000 -0.00004 -0.00004 2.03996 R14 2.04092 -0.00004 0.00000 -0.00010 -0.00010 2.04082 R15 2.04001 -0.00003 0.00000 -0.00005 -0.00005 2.03996 R16 2.04093 -0.00004 0.00000 -0.00011 -0.00011 2.04082 A1 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A2 2.12965 -0.00003 0.00000 -0.00023 -0.00023 2.12942 A3 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A4 2.13225 -0.00001 0.00000 -0.00006 -0.00006 2.13219 A5 2.12089 -0.00004 0.00000 -0.00040 -0.00040 2.12050 A6 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.09618 -0.00001 0.00000 -0.00006 -0.00006 2.09612 A9 2.14225 0.00001 0.00000 0.00005 0.00005 2.14230 A10 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A11 2.14226 0.00001 0.00000 0.00004 0.00004 2.14230 A12 2.09619 -0.00002 0.00000 -0.00007 -0.00007 2.09612 A13 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A14 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A15 2.12089 -0.00004 0.00000 -0.00039 -0.00039 2.12050 A16 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A17 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A18 2.12965 -0.00003 0.00000 -0.00024 -0.00024 2.12942 A19 2.15351 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A20 2.15864 0.00000 0.00000 0.00003 0.00003 2.15867 A21 1.97104 0.00002 0.00000 0.00006 0.00006 1.97110 A22 2.15351 -0.00001 0.00000 -0.00009 -0.00009 2.15342 A23 2.15865 -0.00001 0.00000 0.00002 0.00002 2.15867 A24 1.97103 0.00002 0.00000 0.00007 0.00007 1.97110 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D6 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D9 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D10 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D11 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14157 D12 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D13 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D14 3.14149 0.00000 0.00000 0.00014 0.00014 -3.14156 D15 3.14148 0.00000 0.00000 0.00015 0.00015 -3.14156 D16 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D22 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14157 D23 -3.14152 0.00000 0.00000 -0.00010 -0.00010 3.14157 D24 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D25 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.874742D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6754 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3126 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.681 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0016 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0017 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0049 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0037 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0045 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0059 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0065 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9987 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0037 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0042 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0014 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0009 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -179.9993 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -180.0003 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8|AP6715|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.3878031991,-1.2172795635,0.000328256|C,-3.041 0732008,-1.2249509988,0.0001886702|C,-2.2494877016,0.0178010872,0.0002 494348|C,-3.0010411057,1.3014346917,0.0005681957|C,-4.4722067429,1.219 3415541,0.000665156|C,-5.124624071,0.0411665391,0.0005560473|H,-0.3509 943807,-0.9637097123,-0.0002475385|H,-4.9702829672,-2.1370205163,0.000 2766437|H,-2.476507257,-2.15745925,0.0000176477|C,-0.906883856,-0.0383 151302,0.0000058388|C,-2.3928680245,2.4997532717,0.0007683066|H,-5.009 1019292,2.1680531522,0.000836586|H,-6.2117598177,-0.0166560828,0.00063 36865|H,-2.9277942191,3.4374260778,0.0009787761|H,-1.320390435,2.62711 77338,0.0007007597|H,-0.2709364923,0.8346075161,-0.0000018366||Version =EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=1.807e-009|RMSF=6.966e-0 05|ZeroPoint=0.1240965|Thermal=0.1312132|Dipole=-0.0836665,-0.0489899, -0.0000295|DipoleDeriv=-0.2985997,-0.1125505,0.0000034,-0.1199169,-0.0 174365,0.0000365,-0.0000055,0.0000278,-0.1434027,-0.1388687,0.1566595, 0.0000107,0.1187165,-0.2418158,-0.0000231,-0.0000043,-0.0000193,-0.200 3724,-0.0536415,0.0179134,0.00002,0.2337553,0.165377,-0.0000097,0.0000 619,-0.0000018,0.1048399,0.2203162,0.079987,-0.0000066,-0.1358382,-0.1 086081,-0.0000234,-0.0000308,-0.0000442,0.104843,-0.0996262,0.0967048, 0.000012,0.1346342,-0.2810507,-0.0000224,0.0000145,-0.0000026,-0.20037 18,-0.1840039,-0.1842402,-0.0000297,-0.1768644,-0.1320443,0.0000189,-0 .000018,0.0000189,-0.1434036,0.2329908,-0.0730054,-0.0000183,-0.175218 4,0.2426164,0.0000425,-0.0000292,0.0000212,0.187793,0.1676095,0.068304 7,0.0000063,0.1682694,0.2093992,-0.0000116,0.0000212,-0.0000017,0.1581 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