Entering Gaussian System, Link 0=/progs/g98.a7/g98/g98 Initial command: /progs/g98.a7/g98/l1.exe /scr/giesen/gauss/toluene/Gau-11202.inp -scrdir=/scr/giesen/gauss/toluene/ Entering Link 1 = /progs/g98.a7/g98/l1.exe PID= 11203. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 7-May-2001 ********************************************* %chk=toluene.chk %mem=12000000 %nproc=2 Will use up to 2 processors via shared memory. -------------------------------------- # hf midix scf=(tight,direct) opt freq -------------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=20,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=20,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,32=2,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- toluene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 b2 C 2 b3 1 a3 C 3 b4 2 a4 1 d4 0 C 4 b5 3 a5 2 d5 0 C 5 b6 4 a6 3 d6 0 C 6 b7 5 a7 4 d7 0 H 1 b8 2 a8 3 d8 0 H 1 b9 2 a9 3 d9 0 H 1 b10 2 a10 3 d10 0 H 3 b11 2 a11 1 d11 0 H 4 b12 3 a12 2 d12 0 H 5 b13 4 a13 3 d13 0 H 6 b14 5 a14 4 d14 0 H 7 b15 6 a15 5 d15 0 Variables: b2 1.54 b3 1.44002 a3 119.99953 b4 1.44 a4 119.99953 d4 180. b5 1.44002 a5 119.99953 d5 0. b6 1.44002 a6 120.00093 d6 0. b7 1.44 a7 119.99953 d7 0. b8 1.09002 a8 109.4689 d8 -90. b9 1.08999 a9 109.46956 d9 150.00202 b10 1.08999 a10 109.46956 d10 29.99798 b11 1.08994 a11 119.99869 d11 0. b12 1.08994 a12 120.00178 d12 180. b13 1.09 a13 119.99953 d13 180. b14 1.08994 a14 119.99869 d14 180. b15 1.08994 a15 120.00178 d15 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.44 estimate D2E/DX2 ! ! R6 R(2,7) 1.44 estimate D2E/DX2 ! ! R7 R(3,4) 1.44 estimate D2E/DX2 ! ! R8 R(3,11) 1.0899 estimate D2E/DX2 ! ! R9 R(4,5) 1.44 estimate D2E/DX2 ! ! R10 R(4,12) 1.0899 estimate D2E/DX2 ! ! R11 R(5,6) 1.44 estimate D2E/DX2 ! ! R12 R(5,13) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.44 estimate D2E/DX2 ! ! R14 R(6,14) 1.0899 estimate D2E/DX2 ! ! R15 R(7,15) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4689 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4696 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4696 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4716 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4716 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4762 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9995 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.9995 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0009 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9995 estimate D2E/DX2 ! ! A11 A(2,3,11) 119.9987 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0018 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9995 estimate D2E/DX2 ! ! A14 A(3,4,12) 120.0018 estimate D2E/DX2 ! ! A15 A(5,4,12) 119.9987 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0009 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.9995 estimate D2E/DX2 ! ! A18 A(6,5,13) 119.9995 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9995 estimate D2E/DX2 ! ! A20 A(5,6,14) 119.9987 estimate D2E/DX2 ! ! A21 A(7,6,14) 120.0018 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.9995 estimate D2E/DX2 ! ! A23 A(2,7,15) 119.9987 estimate D2E/DX2 ! ! A24 A(6,7,15) 120.0018 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -90. estimate D2E/DX2 ! ! D2 D(8,1,2,7) 90. estimate D2E/DX2 ! ! D3 D(9,1,2,3) 150.002 estimate D2E/DX2 ! ! D4 D(9,1,2,7) -29.998 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 29.998 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -150.002 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180. estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0. estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0. estimate D2E/DX2 ! ! D10 D(7,2,3,11) 180. estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180. estimate D2E/DX2 ! ! D12 D(1,2,7,15) 0. estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0. estimate D2E/DX2 ! ! D14 D(3,2,7,15) 180. estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0. estimate D2E/DX2 ! ! D16 D(2,3,4,12) 180. estimate D2E/DX2 ! ! D17 D(11,3,4,5) 180. estimate D2E/DX2 ! ! D18 D(11,3,4,12) 0. estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0. estimate D2E/DX2 ! ! D20 D(3,4,5,13) 180. estimate D2E/DX2 ! ! D21 D(12,4,5,6) 180. estimate D2E/DX2 ! ! D22 D(12,4,5,13) 0. estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0. estimate D2E/DX2 ! ! D24 D(4,5,6,14) 180. estimate D2E/DX2 ! ! D25 D(13,5,6,7) 180. estimate D2E/DX2 ! ! D26 D(13,5,6,14) 0. estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0. estimate D2E/DX2 ! ! D28 D(5,6,7,15) 180. estimate D2E/DX2 ! ! D29 D(14,6,7,2) 180. estimate D2E/DX2 ! ! D30 D(14,6,7,15) 0. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.247100 0.000000 2.260000 4 6 0 1.247100 0.000000 3.700000 5 6 0 0.000000 0.000000 4.420000 6 6 0 -1.247100 0.000000 3.700000 7 6 0 -1.247100 0.000000 2.260000 8 1 0 0.000000 1.027700 -0.363300 9 1 0 -0.890000 -0.513800 -0.363300 10 1 0 0.890000 -0.513800 -0.363300 11 1 0 2.191000 0.000000 1.715000 12 1 0 2.191000 0.000000 4.245000 13 1 0 0.000000 0.000000 5.510000 14 1 0 -2.191000 0.000000 4.245000 15 1 0 -2.191000 0.000000 1.715000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.581251 1.440020 0.000000 4 C 3.904518 2.494165 1.440000 0.000000 5 C 4.420000 2.880000 2.494165 1.440020 0.000000 6 C 3.904518 2.494165 2.880041 2.494200 1.440020 7 C 2.581251 1.440020 2.494200 2.880041 2.494165 8 H 1.090025 2.163034 3.081092 4.372852 4.892456 9 H 1.089990 2.163017 3.422410 4.619696 4.892448 10 H 1.089990 2.163017 2.696890 4.111194 4.892448 11 H 2.782392 2.197978 1.089941 2.197993 3.481021 12 H 4.777081 3.481021 2.197993 1.089941 2.197978 13 H 5.510000 3.970000 3.481057 2.198035 1.090000 14 H 4.777081 3.481021 3.969982 3.481028 2.197978 15 H 2.782392 2.197978 3.481028 3.969982 3.481021 6 7 8 9 10 6 C 0.000000 7 C 1.440000 0.000000 8 H 4.372852 3.081092 0.000000 9 H 4.111194 2.696890 1.779978 0.000000 10 H 4.619696 3.422410 1.779978 1.780000 0.000000 11 H 3.969982 3.481028 3.189981 3.751784 2.505179 12 H 3.481028 3.969982 5.205101 5.567134 4.815913 13 H 2.198035 3.481057 5.962535 5.962528 5.962528 14 H 1.089941 2.197993 5.205101 4.815913 5.567134 15 H 2.197993 1.089941 3.189981 2.505179 3.751784 11 12 13 14 15 11 H 0.000000 12 H 2.530000 0.000000 13 H 4.382066 2.529962 0.000000 14 H 5.059923 4.382000 2.529962 0.000000 15 H 4.382000 5.059923 4.382066 2.530000 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 2.472402 0.000000 2 6 0 0.000002 0.932402 0.000000 3 6 0 0.000002 0.212402 1.247100 4 6 0 0.000002 -1.227598 1.247100 5 6 0 0.000002 -1.947598 0.000000 6 6 0 0.000002 -1.227598 -1.247100 7 6 0 0.000002 0.212402 -1.247100 8 1 0 -1.027698 2.835702 0.000000 9 1 0 0.513802 2.835702 -0.890000 10 1 0 0.513802 2.835702 0.890000 11 1 0 0.000002 0.757402 2.191000 12 1 0 0.000002 -1.772598 2.191000 13 1 0 0.000002 -3.037598 0.000000 14 1 0 0.000002 -1.772598 -2.191000 15 1 0 0.000002 0.757402 -2.191000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1994949 2.4166316 1.6672022 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6328419589 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.107278329 A.U. after 13 cycles Convg = 0.9502D-08 -V/T = 2.0127 S**2 = 0.0000 ********************************************************************** 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") (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (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 -- -11.19182 -11.18234 -11.18231 -11.17850 -11.17837 Alpha occ. eigenvalues -- -11.17837 -11.16320 -1.13470 -1.03561 -1.00197 Alpha occ. eigenvalues -- -0.92917 -0.81816 -0.78869 -0.68153 -0.63254 Alpha occ. eigenvalues -- -0.61701 -0.57791 -0.57540 -0.55484 -0.53592 Alpha occ. eigenvalues -- -0.47942 -0.47293 -0.47189 -0.32565 -0.31573 Alpha virt. eigenvalues -- 0.13813 0.14192 0.22654 0.24810 0.27081 Alpha virt. eigenvalues -- 0.29385 0.30932 0.31190 0.32962 0.33368 Alpha virt. eigenvalues -- 0.37144 0.43311 0.49313 0.49942 0.51559 Alpha virt. eigenvalues -- 0.52649 0.67412 0.69110 0.72730 0.76494 Alpha virt. eigenvalues -- 0.77381 0.83791 0.85244 0.91062 0.92074 Alpha virt. eigenvalues -- 0.94837 1.03958 1.05008 1.11429 1.12136 Alpha virt. eigenvalues -- 1.13082 1.13237 1.13900 1.14561 1.15813 Alpha virt. eigenvalues -- 1.18509 1.19596 1.19639 1.19743 1.23892 Alpha virt. eigenvalues -- 1.25164 1.25346 1.27001 1.28306 1.30111 Alpha virt. eigenvalues -- 1.33637 1.40584 1.46826 1.48360 1.68865 Alpha virt. eigenvalues -- 1.69594 1.84799 1.90822 2.12029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088672 0.255684 -0.020666 -0.000286 0.000393 -0.000286 2 C 0.255684 5.191508 0.471839 -0.033710 -0.026206 -0.033710 3 C -0.020666 0.471839 4.939740 0.494473 -0.044011 -0.018647 4 C -0.000286 -0.033710 0.494473 4.948739 0.494351 -0.047912 5 C 0.000393 -0.026206 -0.044011 0.494351 4.976761 0.494351 6 C -0.000286 -0.033710 -0.018647 -0.047912 0.494351 4.948739 7 C -0.020666 0.471839 -0.024948 -0.018647 -0.044011 0.494473 8 H 0.389342 -0.031304 -0.002760 0.000020 -0.000001 0.000020 9 H 0.400202 -0.037323 0.002109 -0.000043 -0.000004 0.000281 10 H 0.400202 -0.037323 -0.004841 0.000281 -0.000004 -0.000043 11 H -0.001515 -0.018461 0.396945 -0.015070 0.001184 0.000159 12 H -0.000023 0.001479 -0.017796 0.397405 -0.017270 0.001370 13 H 0.000002 0.000107 0.001319 -0.017136 0.397184 -0.017136 14 H -0.000023 0.001479 0.000054 0.001370 -0.017270 0.397405 15 H -0.001515 -0.018461 0.000913 0.000159 0.001184 -0.015070 7 8 9 10 11 12 1 C -0.020666 0.389342 0.400202 0.400202 -0.001515 -0.000023 2 C 0.471839 -0.031304 -0.037323 -0.037323 -0.018461 0.001479 3 C -0.024948 -0.002760 0.002109 -0.004841 0.396945 -0.017796 4 C -0.018647 0.000020 -0.000043 0.000281 -0.015070 0.397405 5 C -0.044011 -0.000001 -0.000004 -0.000004 0.001184 -0.017270 6 C 0.494473 0.000020 0.000281 -0.000043 0.000159 0.001370 7 C 4.939740 -0.002760 -0.004841 0.002109 0.000913 0.000054 8 H -0.002760 0.491637 -0.024656 -0.024656 0.000100 0.000001 9 H -0.004841 -0.024656 0.493039 -0.025034 -0.000005 0.000001 10 H 0.002109 -0.024656 -0.025034 0.493039 0.001716 -0.000005 11 H 0.000913 0.000100 -0.000005 0.001716 0.433172 -0.002149 12 H 0.000054 0.000001 0.000001 -0.000005 -0.002149 0.432500 13 H 0.001319 0.000000 0.000000 0.000000 -0.000040 -0.002063 14 H -0.017796 0.000001 -0.000005 0.000001 0.000002 -0.000041 15 H 0.396945 0.000100 0.001716 -0.000005 -0.000042 0.000002 13 14 15 1 C 0.000002 -0.000023 -0.001515 2 C 0.000107 0.001479 -0.018461 3 C 0.001319 0.000054 0.000913 4 C -0.017136 0.001370 0.000159 5 C 0.397184 -0.017270 0.001184 6 C -0.017136 0.397405 -0.015070 7 C 0.001319 -0.017796 0.396945 8 H 0.000000 0.000001 0.000100 9 H 0.000000 -0.000005 0.001716 10 H 0.000000 0.000001 -0.000005 11 H -0.000040 0.000002 -0.000042 12 H -0.002063 -0.000041 0.000002 13 H 0.432814 -0.002063 -0.000040 14 H -0.002063 0.432500 -0.002149 15 H -0.000040 -0.002149 0.433172 Total atomic charges: 1 1 C -0.489518 2 C -0.157434 3 C -0.173724 4 C -0.203995 5 C -0.216633 6 C -0.203995 7 C -0.173724 8 H 0.204915 9 H 0.194563 10 H 0.194563 11 H 0.203090 12 H 0.206535 13 H 0.205733 14 H 0.206535 15 H 0.203090 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104523 2 C -0.157434 3 C 0.029366 4 C 0.002540 5 C -0.010899 6 C 0.002540 7 C 0.029366 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 749.1001 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0289 Y= 0.3387 Z= 0.0000 Tot= 0.3400 Quadrupole moment (Debye-Ang): XX= -47.5999 YY= -38.7099 ZZ= -38.6407 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.6823 YYY= -5.5648 ZZZ= 0.0000 XYY= -0.1443 XXY= 4.2181 XXZ= 0.0000 XZZ= 0.6177 YZZ= -1.0876 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -56.8735 YYYY= -630.4968 ZZZZ= -292.5547 XXXY= -1.9807 XXXZ= 0.0000 YYYX= -0.3464 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.2931 XXZZ= -70.2914 YYZZ= -149.5312 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8535 N-N= 2.626328419589D+02 E-N=-1.145816149150D+03 KE= 2.647438854442D+02 Symmetry A' KE= 1.841822024784D+02 Symmetry A" KE= 8.056168296580D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001501318 0.020292624 2 6 0.000000000 -0.001613423 0.029895661 3 6 -0.040524062 0.000342556 0.027277323 4 6 -0.037238181 0.000476308 -0.021693359 5 6 0.000000000 0.000094245 -0.041245241 6 6 0.037238181 0.000476308 -0.021693359 7 6 0.040524062 0.000342556 0.027277323 8 1 0.000000000 -0.002628197 -0.003082713 9 1 0.003603428 0.002493832 -0.002490763 10 1 -0.003603428 0.002493832 -0.002490763 11 1 -0.009265108 -0.000313390 0.004742639 12 1 -0.009376634 -0.000097493 -0.005280054 13 1 0.000000000 -0.000154932 -0.010971903 14 1 0.009376634 -0.000097493 -0.005280054 15 1 0.009265108 -0.000313390 0.004742639 ------------------------------------------------------------------- Cartesian Forces: Max 0.041245241 RMS 0.016421839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054761428 RMS 0.016176380 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01030 0.01559 0.01559 0.01559 Eigenvalues --- 0.01559 0.01559 0.01559 0.01560 0.01560 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23481 0.25000 0.28519 Eigenvalues --- 0.34810 0.34813 0.34814 0.34814 0.34819 Eigenvalues --- 0.34819 0.34819 0.34819 0.36623 0.36808 Eigenvalues --- 0.39583 0.39583 0.39584 0.395851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19427603D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.05780517 RMS(Int)= 0.00025196 Iteration 2 RMS(Cart)= 0.00041223 RMS(Int)= 0.00005522 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01223 0.00000 -0.03569 -0.03569 2.87449 R2 2.05985 -0.00145 0.00000 -0.00355 -0.00355 2.05630 R3 2.05978 -0.00329 0.00000 -0.00805 -0.00805 2.05174 R4 2.05978 -0.00329 0.00000 -0.00805 -0.00805 2.05174 R5 2.72124 -0.05231 0.00000 -0.11411 -0.11411 2.60713 R6 2.72124 -0.05231 0.00000 -0.11411 -0.11411 2.60713 R7 2.72121 -0.05308 0.00000 -0.11576 -0.11576 2.60545 R8 2.05969 -0.01040 0.00000 -0.02544 -0.02544 2.03425 R9 2.72124 -0.05476 0.00000 -0.11941 -0.11940 2.60184 R10 2.05969 -0.01076 0.00000 -0.02633 -0.02633 2.03336 R11 2.72124 -0.05476 0.00000 -0.11941 -0.11940 2.60184 R12 2.05980 -0.01097 0.00000 -0.02685 -0.02685 2.03295 R13 2.72121 -0.05308 0.00000 -0.11576 -0.11576 2.60545 R14 2.05969 -0.01076 0.00000 -0.02633 -0.02633 2.03336 R15 2.05969 -0.01040 0.00000 -0.02544 -0.02544 2.03425 A1 1.91059 0.00376 0.00000 0.01730 0.01714 1.92773 A2 1.91060 0.00399 0.00000 0.01908 0.01889 1.92950 A3 1.91060 0.00399 0.00000 0.01908 0.01889 1.92950 A4 1.91064 -0.00403 0.00000 -0.01953 -0.01969 1.89095 A5 1.91064 -0.00403 0.00000 -0.01953 -0.01969 1.89095 A6 1.91072 -0.00366 0.00000 -0.01639 -0.01660 1.89412 A7 2.09439 0.00331 0.00000 0.01104 0.01104 2.10543 A8 2.09439 0.00331 0.00000 0.01104 0.01104 2.10543 A9 2.09441 -0.00662 0.00000 -0.02209 -0.02211 2.07230 A10 2.09439 0.00369 0.00000 0.01299 0.01299 2.10738 A11 2.09437 -0.00239 0.00000 -0.00906 -0.00905 2.08532 A12 2.09443 -0.00130 0.00000 -0.00394 -0.00394 2.09049 A13 2.09439 0.00061 0.00000 0.00183 0.00184 2.09622 A14 2.09443 -0.00018 0.00000 -0.00035 -0.00035 2.09407 A15 2.09437 -0.00042 0.00000 -0.00148 -0.00148 2.09289 A16 2.09441 -0.00198 0.00000 -0.00755 -0.00754 2.08687 A17 2.09439 0.00099 0.00000 0.00378 0.00377 2.09816 A18 2.09439 0.00099 0.00000 0.00378 0.00377 2.09816 A19 2.09439 0.00061 0.00000 0.00183 0.00184 2.09622 A20 2.09437 -0.00042 0.00000 -0.00148 -0.00148 2.09289 A21 2.09443 -0.00018 0.00000 -0.00035 -0.00035 2.09407 A22 2.09439 0.00369 0.00000 0.01299 0.01299 2.10738 A23 2.09437 -0.00239 0.00000 -0.00906 -0.00905 2.08532 A24 2.09443 -0.00130 0.00000 -0.00394 -0.00394 2.09049 D1 -1.57080 0.00021 0.00000 0.00378 0.00382 -1.56698 D2 1.57080 -0.00021 0.00000 -0.00378 -0.00382 1.56698 D3 2.61803 0.00040 0.00000 0.00542 0.00549 2.62352 D4 -0.52356 -0.00001 0.00000 -0.00213 -0.00215 -0.52572 D5 0.52356 0.00001 0.00000 0.00213 0.00215 0.52572 D6 -2.61803 -0.00040 0.00000 -0.00542 -0.00549 -2.62352 D7 3.14159 -0.00049 0.00000 -0.00845 -0.00842 3.13317 D8 0.00000 -0.00049 0.00000 -0.00850 -0.00847 -0.00847 D9 0.00000 -0.00007 0.00000 -0.00090 -0.00092 -0.00092 D10 3.14159 -0.00007 0.00000 -0.00095 -0.00097 3.14062 D11 3.14159 0.00049 0.00000 0.00845 0.00842 3.15001 D12 0.00000 0.00049 0.00000 0.00850 0.00847 0.00847 D13 0.00000 0.00007 0.00000 0.00090 0.00092 0.00092 D14 3.14159 0.00007 0.00000 0.00095 0.00097 3.14256 D15 0.00000 0.00005 0.00000 0.00073 0.00075 0.00075 D16 3.14159 -0.00006 0.00000 -0.00101 -0.00100 3.14059 D17 3.14159 0.00005 0.00000 0.00078 0.00080 3.14239 D18 0.00000 -0.00006 0.00000 -0.00096 -0.00096 -0.00096 D19 0.00000 -0.00003 0.00000 -0.00056 -0.00055 -0.00055 D20 3.14159 -0.00012 0.00000 -0.00202 -0.00202 3.13957 D21 3.14159 0.00008 0.00000 0.00118 0.00120 3.14279 D22 0.00000 -0.00002 0.00000 -0.00027 -0.00027 -0.00027 D23 0.00000 0.00003 0.00000 0.00056 0.00055 0.00055 D24 3.14159 -0.00008 0.00000 -0.00118 -0.00120 3.14040 D25 3.14159 0.00012 0.00000 0.00202 0.00202 3.14361 D26 0.00000 0.00002 0.00000 0.00027 0.00027 0.00027 D27 0.00000 -0.00005 0.00000 -0.00073 -0.00075 -0.00075 D28 3.14159 -0.00005 0.00000 -0.00078 -0.00080 3.14080 D29 3.14159 0.00006 0.00000 0.00101 0.00100 3.14260 D30 0.00000 0.00006 0.00000 0.00096 0.00096 0.00096 Item Value Threshold Converged? Maximum Force 0.054761 0.000450 NO RMS Force 0.016176 0.000300 NO Maximum Displacement 0.152420 0.001800 NO RMS Displacement 0.057932 0.001200 NO Predicted change in Energy=-1.722753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000537 -2.414551 2 6 0 0.000000 -0.005428 -0.893448 3 6 0 1.187107 -0.003648 -0.190478 4 6 0 1.189776 0.000935 1.188256 5 6 0 0.000000 0.002906 1.881153 6 6 0 -1.189776 0.000935 1.188256 7 6 0 -1.187107 -0.003648 -0.190478 8 1 0 0.000000 1.021582 -2.790755 9 1 0 -0.881290 -0.504779 -2.797690 10 1 0 0.881290 -0.504779 -2.797690 11 1 0 2.120424 -0.005914 -0.726877 12 1 0 2.122837 0.001343 1.724155 13 1 0 0.000000 0.004601 2.956941 14 1 0 -2.122837 0.001343 1.724155 15 1 0 -2.120424 -0.005914 -0.726877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521115 0.000000 3 C 2.521059 1.379635 0.000000 4 C 3.794177 2.397727 1.378744 0.000000 5 C 4.295704 2.774613 2.387660 1.376836 0.000000 6 C 3.794177 2.397727 2.747817 2.379552 1.376836 7 C 2.521059 1.379635 2.374214 2.747817 2.387660 8 H 1.088146 2.157434 3.036735 4.276659 4.781676 9 H 1.085732 2.156888 3.365554 4.520268 4.788109 10 H 1.085732 2.156888 2.672491 4.029724 4.788109 11 H 2.710070 2.126956 1.076480 2.129293 3.361264 12 H 4.651378 3.370211 2.131064 1.076007 2.128635 13 H 5.371493 3.850401 3.363857 2.131626 1.075789 14 H 4.651378 3.370211 3.823817 3.355681 2.128635 15 H 2.710070 2.126956 3.350744 3.824291 3.361264 6 7 8 9 10 6 C 0.000000 7 C 1.378744 0.000000 8 H 4.276659 3.036735 0.000000 9 H 4.029724 2.672491 1.762526 0.000000 10 H 4.520268 3.365554 1.762526 1.762581 0.000000 11 H 3.824291 3.350744 3.132337 3.680682 2.464261 12 H 3.355681 3.823817 5.092321 5.452341 4.716427 13 H 2.131626 3.363857 5.836973 5.843964 5.843964 14 H 1.076007 2.131064 5.092321 4.716427 5.452341 15 H 2.129293 1.076480 3.132337 2.464261 3.680682 11 12 13 14 15 11 H 0.000000 12 H 2.451044 0.000000 13 H 4.250509 2.454834 0.000000 14 H 4.900293 4.245674 2.454834 0.000000 15 H 4.240847 4.900293 4.250509 2.451044 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013949 2.414063 0.000000 2 6 0 0.000000 0.893012 0.000000 3 6 0 0.001911 0.190043 1.187107 4 6 0 0.004565 -1.188696 1.189776 5 6 0 0.006232 -1.881594 0.000000 6 6 0 0.004565 -1.188696 -1.189776 7 6 0 0.001911 0.190043 -1.187107 8 1 0 -1.036955 2.784902 0.000000 9 1 0 0.489349 2.799850 -0.881290 10 1 0 0.489349 2.799850 0.881290 11 1 0 0.001361 0.726447 2.120424 12 1 0 0.006970 -1.724590 2.122837 13 1 0 0.010184 -2.957376 0.000000 14 1 0 0.006970 -1.724590 -2.122837 15 1 0 0.001361 0.726447 -2.120424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6737819 2.5562908 1.7817581 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6252376929 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126587161 A.U. after 12 cycles Convg = 0.3358D-08 -V/T = 2.0086 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000408846 0.007762497 2 6 0.000000000 -0.000890756 -0.011442580 3 6 0.003843727 0.000287087 -0.000295117 4 6 0.005315438 0.000201316 0.001600680 5 6 0.000000000 0.000078850 0.006108600 6 6 -0.005315438 0.000201316 0.001600680 7 6 -0.003843727 0.000287087 -0.000295117 8 1 0.000000000 0.000219965 -0.001639103 9 1 -0.000043901 0.000313527 -0.001570905 10 1 0.000043901 0.000313527 -0.001570905 11 1 0.000868867 -0.000240100 -0.000209630 12 1 0.000603398 -0.000035135 -0.000117623 13 1 0.000000000 -0.000052604 0.000395776 14 1 -0.000603398 -0.000035135 -0.000117623 15 1 -0.000868867 -0.000240100 -0.000209630 ------------------------------------------------------------------- Cartesian Forces: Max 0.011442580 RMS 0.002714460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006554522 RMS 0.001880860 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01020 0.01559 0.01559 0.01559 Eigenvalues --- 0.01559 0.01560 0.01560 0.01560 0.01560 Eigenvalues --- 0.07019 0.07042 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.22000 0.22000 0.23424 0.24999 0.28411 Eigenvalues --- 0.34803 0.34813 0.34814 0.34815 0.34818 Eigenvalues --- 0.34819 0.34819 0.34899 0.36355 0.36643 Eigenvalues --- 0.39556 0.39583 0.39584 0.508981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88626767D-04. Quartic linear search produced a step of -0.07587. Iteration 1 RMS(Cart)= 0.01196936 RMS(Int)= 0.00010506 Iteration 2 RMS(Cart)= 0.00010842 RMS(Int)= 0.00002991 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87449 -0.00298 0.00271 -0.01377 -0.01107 2.86342 R2 2.05630 0.00077 0.00027 0.00166 0.00193 2.05823 R3 2.05174 0.00044 0.00061 0.00029 0.00090 2.05264 R4 2.05174 0.00044 0.00061 0.00029 0.00090 2.05264 R5 2.60713 0.00655 0.00866 0.00307 0.01175 2.61888 R6 2.60713 0.00655 0.00866 0.00307 0.01175 2.61888 R7 2.60545 0.00474 0.00878 -0.00131 0.00748 2.61292 R8 2.03425 0.00086 0.00193 -0.00052 0.00141 2.03566 R9 2.60184 0.00641 0.00906 0.00224 0.01128 2.61312 R10 2.03336 0.00046 0.00200 -0.00166 0.00034 2.03369 R11 2.60184 0.00641 0.00906 0.00224 0.01128 2.61312 R12 2.03295 0.00040 0.00204 -0.00190 0.00014 2.03308 R13 2.60545 0.00474 0.00878 -0.00131 0.00748 2.61292 R14 2.03336 0.00046 0.00200 -0.00166 0.00034 2.03369 R15 2.03425 0.00086 0.00193 -0.00052 0.00141 2.03566 A1 1.92773 0.00132 -0.00130 0.00912 0.00780 1.93553 A2 1.92950 0.00156 -0.00143 0.01205 0.01058 1.94007 A3 1.92950 0.00156 -0.00143 0.01205 0.01058 1.94007 A4 1.89095 -0.00162 0.00149 -0.01301 -0.01154 1.87941 A5 1.89095 -0.00162 0.00149 -0.01301 -0.01154 1.87941 A6 1.89412 -0.00135 0.00126 -0.00847 -0.00727 1.88685 A7 2.10543 0.00060 -0.00084 0.00358 0.00262 2.10805 A8 2.10543 0.00060 -0.00084 0.00358 0.00262 2.10805 A9 2.07230 -0.00119 0.00168 -0.00735 -0.00572 2.06658 A10 2.10738 0.00077 -0.00099 0.00469 0.00374 2.11111 A11 2.08532 -0.00013 0.00069 -0.00123 -0.00056 2.08475 A12 2.09049 -0.00064 0.00030 -0.00345 -0.00317 2.08732 A13 2.09622 -0.00001 -0.00014 0.00015 0.00001 2.09624 A14 2.09407 -0.00041 0.00003 -0.00236 -0.00233 2.09174 A15 2.09289 0.00041 0.00011 0.00220 0.00231 2.09520 A16 2.08687 -0.00034 0.00057 -0.00233 -0.00178 2.08509 A17 2.09816 0.00017 -0.00029 0.00117 0.00089 2.09904 A18 2.09816 0.00017 -0.00029 0.00117 0.00089 2.09904 A19 2.09622 -0.00001 -0.00014 0.00015 0.00001 2.09624 A20 2.09289 0.00041 0.00011 0.00220 0.00231 2.09520 A21 2.09407 -0.00041 0.00003 -0.00236 -0.00233 2.09174 A22 2.10738 0.00077 -0.00099 0.00469 0.00374 2.11111 A23 2.08532 -0.00013 0.00069 -0.00123 -0.00056 2.08475 A24 2.09049 -0.00064 0.00030 -0.00345 -0.00317 2.08732 D1 -1.56698 0.00012 -0.00029 0.01389 0.01363 -1.55334 D2 1.56698 -0.00012 0.00029 -0.01389 -0.01363 1.55334 D3 2.62352 0.00029 -0.00042 0.01645 0.01608 2.63960 D4 -0.52572 0.00005 0.00016 -0.01133 -0.01118 -0.53690 D5 0.52572 -0.00005 -0.00016 0.01133 0.01118 0.53690 D6 -2.62352 -0.00029 0.00042 -0.01645 -0.01608 -2.63960 D7 3.13317 -0.00027 0.00064 -0.02629 -0.02563 3.10754 D8 -0.00847 -0.00030 0.00064 -0.02841 -0.02774 -0.03621 D9 -0.00092 -0.00005 0.00007 0.00092 0.00097 0.00004 D10 3.14062 -0.00007 0.00007 -0.00120 -0.00115 3.13948 D11 -3.13317 0.00027 -0.00064 0.02629 0.02563 -3.10754 D12 0.00847 0.00030 -0.00064 0.02841 0.02774 0.03621 D13 0.00092 0.00005 -0.00007 -0.00092 -0.00097 -0.00004 D14 -3.14062 0.00007 -0.00007 0.00120 0.00115 -3.13948 D15 0.00075 0.00002 -0.00006 -0.00013 -0.00018 0.00057 D16 3.14059 -0.00002 0.00008 -0.00300 -0.00291 3.13767 D17 -3.14080 0.00005 -0.00006 0.00199 0.00193 -3.13886 D18 -0.00096 0.00001 0.00007 -0.00088 -0.00080 -0.00176 D19 -0.00055 0.00001 0.00004 -0.00066 -0.00061 -0.00117 D20 3.13957 -0.00004 0.00015 -0.00355 -0.00340 3.13617 D21 -3.14040 0.00005 -0.00009 0.00221 0.00213 -3.13827 D22 -0.00027 0.00000 0.00002 -0.00068 -0.00066 -0.00093 D23 0.00055 -0.00001 -0.00004 0.00066 0.00061 0.00117 D24 3.14040 -0.00005 0.00009 -0.00221 -0.00213 3.13827 D25 -3.13957 0.00004 -0.00015 0.00355 0.00340 -3.13617 D26 0.00027 0.00000 -0.00002 0.00068 0.00066 0.00093 D27 -0.00075 -0.00002 0.00006 0.00013 0.00018 -0.00057 D28 3.14080 -0.00005 0.00006 -0.00199 -0.00193 3.13886 D29 -3.14059 0.00002 -0.00008 0.00300 0.00291 -3.13767 D30 0.00096 -0.00001 -0.00007 0.00088 0.00080 0.00176 Item Value Threshold Converged? Maximum Force 0.006555 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.032814 0.001800 NO RMS Displacement 0.011942 0.001200 NO Predicted change in Energy=-2.698363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.004532 -2.413961 2 6 0 0.000000 -0.021522 -0.898926 3 6 0 1.190430 -0.012943 -0.189430 4 6 0 1.194316 0.003724 1.193164 5 6 0 0.000000 0.011420 1.890087 6 6 0 -1.194316 0.003724 1.193164 7 6 0 -1.190430 -0.012943 -0.189430 8 1 0 0.000000 1.028583 -2.784913 9 1 0 -0.879368 -0.491499 -2.814607 10 1 0 0.879368 -0.491499 -2.814607 11 1 0 2.125623 -0.021390 -0.723995 12 1 0 2.129240 0.006512 1.726158 13 1 0 0.000000 0.019348 2.965919 14 1 0 -2.129240 0.006512 1.726158 15 1 0 -2.125623 -0.021390 -0.723995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515259 0.000000 3 C 2.523087 1.385851 0.000000 4 C 3.799702 2.409121 1.382700 0.000000 5 C 4.304053 2.789207 2.396270 1.382806 0.000000 6 C 3.799702 2.409121 2.756603 2.388631 1.382806 7 C 2.523087 1.385851 2.380861 2.756603 2.396270 8 H 1.089167 2.158627 3.039479 4.278063 4.784375 9 H 1.086210 2.159630 3.377075 4.539563 4.812521 10 H 1.086210 2.159630 2.686509 4.050514 4.812521 11 H 2.715682 2.132809 1.077227 2.131540 3.369388 12 H 4.655561 3.380165 2.133359 1.076185 2.135547 13 H 5.379900 3.865061 3.372595 2.137591 1.075861 14 H 4.655561 3.380165 3.832763 3.366023 2.135547 15 H 2.715682 2.132809 3.358875 3.833813 3.369388 6 7 8 9 10 6 C 0.000000 7 C 1.382700 0.000000 8 H 4.278063 3.039479 0.000000 9 H 4.050514 2.686509 1.756365 0.000000 10 H 4.539563 3.377075 1.756365 1.758736 0.000000 11 H 3.833813 3.358875 3.141353 3.690749 2.478873 12 H 3.366023 3.832763 5.091960 5.469761 4.735900 13 H 2.137591 3.372595 5.838718 5.869304 5.869304 14 H 1.076185 2.133359 5.091960 4.735900 5.469761 15 H 2.131540 1.077227 3.141353 2.478873 3.690749 11 12 13 14 15 11 H 0.000000 12 H 2.450315 0.000000 13 H 4.258568 2.463906 0.000000 14 H 4.909979 4.258480 2.463906 0.000000 15 H 4.251247 4.909979 4.258568 2.450315 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058598 2.414542 0.000000 2 6 0 0.000000 0.900416 0.000000 3 6 0 0.006666 0.190900 1.190430 4 6 0 0.019707 -1.191733 1.194316 5 6 0 0.026985 -1.888661 0.000000 6 6 0 0.019707 -1.191733 -1.194316 7 6 0 0.006666 0.190900 -1.190430 8 1 0 -1.090381 2.763408 0.000000 9 1 0 0.428712 2.825752 -0.879368 10 1 0 0.428712 2.825752 0.879368 11 1 0 0.003626 0.725523 2.125623 12 1 0 0.028370 -1.724664 2.129240 13 1 0 0.042172 -2.964415 0.000000 14 1 0 0.028370 -1.724664 -2.129240 15 1 0 0.003626 0.725523 -2.125623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6395965 2.5439085 1.7723461 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9100330262 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (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') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126851578 A.U. after 12 cycles Convg = 0.2160D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001167318 0.002147972 2 6 0.000000000 0.002342613 -0.001569409 3 6 -0.000221476 -0.000479437 0.000109784 4 6 -0.000472161 -0.000377568 -0.000011033 5 6 0.000000000 -0.000023046 -0.000205598 6 6 0.000472161 -0.000377568 -0.000011033 7 6 0.000221476 -0.000479437 0.000109784 8 1 0.000000000 0.000404519 0.000000192 9 1 -0.000312844 -0.000149992 -0.000286793 10 1 0.000312844 -0.000149992 -0.000286793 11 1 0.000267225 0.000064173 -0.000137645 12 1 0.000215138 0.000088188 0.000034429 13 1 0.000000000 0.000152506 0.000209357 14 1 -0.000215138 0.000088188 0.000034429 15 1 -0.000267225 0.000064173 -0.000137645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342613 RMS 0.000600345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001592621 RMS 0.000257465 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 9.80D-01 RLast= 7.45D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01164 0.01550 0.01559 0.01559 Eigenvalues --- 0.01559 0.01560 0.01560 0.01560 0.01638 Eigenvalues --- 0.06843 0.06946 0.14561 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16080 Eigenvalues --- 0.21992 0.22000 0.22876 0.24984 0.26671 Eigenvalues --- 0.34694 0.34813 0.34814 0.34816 0.34819 Eigenvalues --- 0.34819 0.34823 0.34964 0.36367 0.36653 Eigenvalues --- 0.39567 0.39583 0.39584 0.565701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.34602065D-05. Quartic linear search produced a step of -0.05738. Iteration 1 RMS(Cart)= 0.00700468 RMS(Int)= 0.00006429 Iteration 2 RMS(Cart)= 0.00009019 RMS(Int)= 0.00004352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86342 -0.00159 0.00063 -0.00759 -0.00696 2.85647 R2 2.05823 0.00038 -0.00011 0.00142 0.00131 2.05953 R3 2.05264 0.00043 -0.00005 0.00132 0.00127 2.05391 R4 2.05264 0.00043 -0.00005 0.00132 0.00127 2.05391 R5 2.61888 -0.00004 -0.00067 0.00206 0.00141 2.62029 R6 2.61888 -0.00004 -0.00067 0.00206 0.00141 2.62029 R7 2.61292 0.00002 -0.00043 0.00135 0.00092 2.61384 R8 2.03566 0.00030 -0.00008 0.00105 0.00097 2.03663 R9 2.61312 -0.00015 -0.00065 0.00176 0.00109 2.61421 R10 2.03369 0.00020 -0.00002 0.00057 0.00055 2.03424 R11 2.61312 -0.00015 -0.00065 0.00176 0.00109 2.61421 R12 2.03308 0.00021 -0.00001 0.00054 0.00053 2.03362 R13 2.61292 0.00002 -0.00043 0.00135 0.00092 2.61384 R14 2.03369 0.00020 -0.00002 0.00057 0.00055 2.03424 R15 2.03566 0.00030 -0.00008 0.00105 0.00097 2.03663 A1 1.93553 -0.00029 -0.00045 -0.00044 -0.00088 1.93465 A2 1.94007 0.00021 -0.00061 0.00361 0.00300 1.94308 A3 1.94007 0.00021 -0.00061 0.00361 0.00300 1.94308 A4 1.87941 -0.00001 0.00066 -0.00278 -0.00211 1.87730 A5 1.87941 -0.00001 0.00066 -0.00278 -0.00211 1.87730 A6 1.88685 -0.00013 0.00042 -0.00164 -0.00123 1.88563 A7 2.10805 0.00004 -0.00015 0.00114 0.00076 2.10881 A8 2.10805 0.00004 -0.00015 0.00114 0.00076 2.10881 A9 2.06658 -0.00007 0.00033 -0.00121 -0.00101 2.06557 A10 2.11111 -0.00001 -0.00021 0.00061 0.00044 2.11155 A11 2.08475 0.00002 0.00003 0.00004 0.00006 2.08481 A12 2.08732 -0.00001 0.00018 -0.00066 -0.00050 2.08682 A13 2.09624 0.00010 0.00000 0.00040 0.00039 2.09663 A14 2.09174 -0.00013 0.00013 -0.00112 -0.00099 2.09075 A15 2.09520 0.00003 -0.00013 0.00074 0.00060 2.09581 A16 2.08509 -0.00011 0.00010 -0.00081 -0.00074 2.08435 A17 2.09904 0.00005 -0.00005 0.00040 0.00037 2.09941 A18 2.09904 0.00005 -0.00005 0.00040 0.00037 2.09941 A19 2.09624 0.00010 0.00000 0.00040 0.00039 2.09663 A20 2.09520 0.00003 -0.00013 0.00074 0.00060 2.09581 A21 2.09174 -0.00013 0.00013 -0.00112 -0.00099 2.09075 A22 2.11111 -0.00001 -0.00021 0.00061 0.00044 2.11155 A23 2.08475 0.00002 0.00003 0.00004 0.00006 2.08481 A24 2.08732 -0.00001 0.00018 -0.00066 -0.00050 2.08682 D1 -1.55334 -0.00023 -0.00078 -0.01817 -0.01896 -1.57231 D2 1.55334 0.00023 0.00078 0.01817 0.01896 1.57231 D3 2.63960 -0.00016 -0.00092 -0.01677 -0.01770 2.62190 D4 -0.53690 0.00029 0.00064 0.01957 0.02023 -0.51667 D5 0.53690 -0.00029 -0.00064 -0.01957 -0.02023 0.51667 D6 -2.63960 0.00016 0.00092 0.01677 0.01770 -2.62190 D7 3.10754 0.00034 0.00147 0.02258 0.02404 3.13158 D8 -0.03621 0.00033 0.00159 0.02298 0.02456 -0.01165 D9 0.00004 -0.00011 -0.00006 -0.01296 -0.01300 -0.01296 D10 3.13948 -0.00011 0.00007 -0.01256 -0.01248 3.12700 D11 -3.10754 -0.00034 -0.00147 -0.02258 -0.02404 -3.13158 D12 0.03621 -0.00033 -0.00159 -0.02298 -0.02456 0.01165 D13 -0.00004 0.00011 0.00006 0.01296 0.01300 0.01296 D14 -3.13948 0.00011 -0.00007 0.01256 0.01248 -3.12700 D15 0.00057 0.00001 0.00001 0.00322 0.00323 0.00379 D16 3.13767 0.00009 0.00017 0.00684 0.00701 3.14468 D17 -3.13886 0.00001 -0.00011 0.00281 0.00270 -3.13616 D18 -0.00176 0.00009 0.00005 0.00644 0.00648 0.00473 D19 -0.00117 0.00009 0.00004 0.00678 0.00682 0.00565 D20 3.13617 0.00011 0.00020 0.00539 0.00559 3.14176 D21 -3.13827 0.00001 -0.00012 0.00316 0.00303 -3.13524 D22 -0.00093 0.00002 0.00004 0.00176 0.00180 0.00087 D23 0.00117 -0.00009 -0.00004 -0.00678 -0.00682 -0.00565 D24 3.13827 -0.00001 0.00012 -0.00316 -0.00303 3.13524 D25 -3.13617 -0.00011 -0.00020 -0.00539 -0.00559 -3.14176 D26 0.00093 -0.00002 -0.00004 -0.00176 -0.00180 -0.00087 D27 -0.00057 -0.00001 -0.00001 -0.00322 -0.00323 -0.00379 D28 3.13886 -0.00001 0.00011 -0.00281 -0.00270 3.13616 D29 -3.13767 -0.00009 -0.00017 -0.00684 -0.00701 -3.14468 D30 0.00176 -0.00009 -0.00005 -0.00644 -0.00648 -0.00473 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.036936 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-4.241124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.005018 -2.413245 2 6 0 0.000000 0.000201 -0.901675 3 6 0 1.190711 -0.003864 -0.191154 4 6 0 1.194556 0.003591 1.192007 5 6 0 0.000000 0.010761 1.889667 6 6 0 -1.194556 0.003591 1.192007 7 6 0 -1.190711 -0.003864 -0.191154 8 1 0 0.000000 1.024759 -2.797850 9 1 0 -0.879521 -0.495178 -2.810184 10 1 0 0.879521 -0.495178 -2.810184 11 1 0 2.126599 -0.014506 -0.725495 12 1 0 2.130243 0.003141 1.724255 13 1 0 0.000000 0.016723 2.965794 14 1 0 -2.130243 0.003141 1.724255 15 1 0 -2.126599 -0.014506 -0.725495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511578 0.000000 3 C 2.521023 1.386596 0.000000 4 C 3.798001 2.410495 1.383187 0.000000 5 C 4.302916 2.791363 2.397462 1.383382 0.000000 6 C 3.798001 2.410495 2.757298 2.389113 1.383382 7 C 2.521023 1.386596 2.381421 2.757298 2.397462 8 H 1.089859 2.155272 3.044785 4.288206 4.795937 9 H 1.086883 2.159019 3.374398 4.535207 4.808132 10 H 1.086883 2.159019 2.682824 4.045436 4.808132 11 H 2.715015 2.133935 1.077738 2.132099 3.370777 12 H 4.653692 3.381339 2.133439 1.076474 2.136669 13 H 5.379052 3.867505 3.374098 2.138564 1.076143 14 H 4.653692 3.381339 3.833742 3.367132 2.136669 15 H 2.715015 2.133935 3.360086 3.834999 3.370777 6 7 8 9 10 6 C 0.000000 7 C 1.383187 0.000000 8 H 4.288206 3.044785 0.000000 9 H 4.045436 2.682824 1.756109 0.000000 10 H 4.535207 3.374398 1.756109 1.759041 0.000000 11 H 3.834999 3.360086 3.145973 3.689679 2.476324 12 H 3.367132 3.833742 5.102065 5.465175 4.730092 13 H 2.138564 3.374098 5.851130 5.864940 5.864940 14 H 1.076474 2.133439 5.102065 4.730092 5.465175 15 H 2.132099 1.077738 3.145973 2.476324 3.689679 11 12 13 14 15 11 H 0.000000 12 H 2.449816 0.000000 13 H 4.260166 2.465672 0.000000 14 H 4.911445 4.260486 2.465672 0.000000 15 H 4.253198 4.911445 4.260166 2.449816 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008536 2.413308 0.000000 2 6 0 0.000000 0.901754 0.000000 3 6 0 0.005814 0.191246 1.190711 4 6 0 0.001761 -1.191930 1.194556 5 6 0 -0.003691 -1.889606 0.000000 6 6 0 0.001761 -1.191930 -1.194556 7 6 0 0.005814 0.191246 -1.190711 8 1 0 -1.029220 2.795402 0.000000 9 1 0 0.490682 2.811476 -0.879521 10 1 0 0.490682 2.811476 0.879521 11 1 0 0.015140 0.725610 2.126599 12 1 0 0.003522 -1.724175 2.130243 13 1 0 -0.007006 -2.965744 0.000000 14 1 0 0.003522 -1.724175 -2.130243 15 1 0 0.015140 0.725610 -2.126599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6371916 2.5444283 1.7722476 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.8768913270 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126848196 A.U. after 11 cycles Convg = 0.6652D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001022065 -0.000510965 2 6 0.000000000 -0.003026130 0.001072460 3 6 -0.000507138 0.000736173 0.000179563 4 6 -0.000711157 0.000419269 -0.000178105 5 6 0.000000000 -0.000279154 -0.000755613 6 6 0.000711157 0.000419269 -0.000178105 7 6 0.000507138 0.000736173 0.000179563 8 1 0.000000000 0.000081452 -0.000250921 9 1 -0.000000282 -0.000008347 0.000201694 10 1 0.000000282 -0.000008347 0.000201694 11 1 -0.000086125 0.000101562 0.000017913 12 1 -0.000028962 -0.000113276 0.000014963 13 1 0.000000000 -0.000068993 -0.000027015 14 1 0.000028962 -0.000113276 0.000014963 15 1 0.000086125 0.000101562 0.000017913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026130 RMS 0.000588255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000814926 RMS 0.000265736 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 Trust test=-7.97D-02 RLast= 7.53D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00237 0.01506 0.01513 0.01558 0.01559 Eigenvalues --- 0.01559 0.01560 0.01560 0.01560 0.02640 Eigenvalues --- 0.06864 0.06942 0.13963 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16437 Eigenvalues --- 0.21925 0.22000 0.22597 0.25000 0.26081 Eigenvalues --- 0.34417 0.34777 0.34814 0.34816 0.34819 Eigenvalues --- 0.34819 0.34826 0.34868 0.36366 0.36656 Eigenvalues --- 0.39481 0.39582 0.39584 0.575691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.01255480D-06. Quartic linear search produced a step of -0.51883. Iteration 1 RMS(Cart)= 0.00304454 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00002377 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85647 0.00036 0.00361 -0.00280 0.00081 2.85727 R2 2.05953 0.00016 -0.00068 0.00090 0.00022 2.05976 R3 2.05391 -0.00007 -0.00066 0.00064 -0.00002 2.05389 R4 2.05391 -0.00007 -0.00066 0.00064 -0.00002 2.05389 R5 2.62029 -0.00072 -0.00073 -0.00054 -0.00128 2.61901 R6 2.62029 -0.00072 -0.00073 -0.00054 -0.00128 2.61901 R7 2.61384 -0.00055 -0.00048 -0.00036 -0.00084 2.61301 R8 2.03663 -0.00008 -0.00050 0.00044 -0.00007 2.03656 R9 2.61421 -0.00081 -0.00057 -0.00084 -0.00140 2.61281 R10 2.03424 -0.00002 -0.00028 0.00035 0.00006 2.03431 R11 2.61421 -0.00081 -0.00057 -0.00084 -0.00140 2.61281 R12 2.03362 -0.00003 -0.00028 0.00034 0.00006 2.03368 R13 2.61384 -0.00055 -0.00048 -0.00036 -0.00084 2.61301 R14 2.03424 -0.00002 -0.00028 0.00035 0.00006 2.03431 R15 2.03663 -0.00008 -0.00050 0.00044 -0.00007 2.03656 A1 1.93465 0.00042 0.00046 0.00036 0.00082 1.93546 A2 1.94308 -0.00029 -0.00156 0.00009 -0.00147 1.94160 A3 1.94308 -0.00029 -0.00156 0.00009 -0.00147 1.94160 A4 1.87730 0.00000 0.00110 -0.00026 0.00084 1.87813 A5 1.87730 0.00000 0.00110 -0.00026 0.00084 1.87813 A6 1.88563 0.00019 0.00064 -0.00004 0.00060 1.88622 A7 2.10881 0.00001 -0.00039 0.00012 -0.00022 2.10858 A8 2.10881 0.00001 -0.00039 0.00012 -0.00022 2.10858 A9 2.06557 -0.00001 0.00053 -0.00023 0.00031 2.06588 A10 2.11155 -0.00002 -0.00023 0.00002 -0.00022 2.11133 A11 2.08481 -0.00002 -0.00003 -0.00001 -0.00003 2.08478 A12 2.08682 0.00004 0.00026 -0.00002 0.00025 2.08707 A13 2.09663 0.00002 -0.00020 0.00029 0.00008 2.09671 A14 2.09075 0.00001 0.00051 -0.00039 0.00012 2.09087 A15 2.09581 -0.00004 -0.00031 0.00010 -0.00021 2.09560 A16 2.08435 0.00001 0.00038 -0.00033 0.00006 2.08441 A17 2.09941 0.00000 -0.00019 0.00017 -0.00002 2.09939 A18 2.09941 0.00000 -0.00019 0.00017 -0.00002 2.09939 A19 2.09663 0.00002 -0.00020 0.00029 0.00008 2.09671 A20 2.09581 -0.00004 -0.00031 0.00010 -0.00021 2.09560 A21 2.09075 0.00001 0.00051 -0.00039 0.00012 2.09087 A22 2.11155 -0.00002 -0.00023 0.00002 -0.00022 2.11133 A23 2.08481 -0.00002 -0.00003 -0.00001 -0.00003 2.08478 A24 2.08682 0.00004 0.00026 -0.00002 0.00025 2.08707 D1 -1.57231 0.00029 0.00984 0.00082 0.01066 -1.56165 D2 1.57231 -0.00029 -0.00984 -0.00082 -0.01066 1.56165 D3 2.62190 0.00020 0.00918 0.00085 0.01003 2.63193 D4 -0.51667 -0.00037 -0.01050 -0.00078 -0.01128 -0.52795 D5 0.51667 0.00037 0.01050 0.00078 0.01128 0.52795 D6 -2.62190 -0.00020 -0.00918 -0.00085 -0.01003 -2.63193 D7 3.13158 -0.00026 -0.01247 0.00361 -0.00886 3.12273 D8 -0.01165 -0.00028 -0.01274 0.00310 -0.00964 -0.02129 D9 -0.01296 0.00029 0.00675 0.00521 0.01195 -0.00101 D10 3.12700 0.00028 0.00648 0.00469 0.01116 3.13816 D11 -3.13158 0.00026 0.01247 -0.00361 0.00886 -3.12273 D12 0.01165 0.00028 0.01274 -0.00310 0.00964 0.02129 D13 0.01296 -0.00029 -0.00675 -0.00521 -0.01195 0.00101 D14 -3.12700 -0.00028 -0.00648 -0.00469 -0.01116 -3.13816 D15 0.00379 -0.00006 -0.00167 -0.00144 -0.00312 0.00068 D16 -3.13850 -0.00015 -0.00364 -0.00117 -0.00481 -3.14331 D17 -3.13616 -0.00004 -0.00140 -0.00093 -0.00233 -3.13849 D18 0.00473 -0.00013 -0.00336 -0.00065 -0.00402 0.00071 D19 0.00565 -0.00019 -0.00354 -0.00243 -0.00596 -0.00031 D20 -3.14143 -0.00008 -0.00290 0.00162 -0.00128 -3.14270 D21 -3.13524 -0.00010 -0.00157 -0.00270 -0.00427 -3.13951 D22 0.00087 0.00002 -0.00093 0.00135 0.00042 0.00129 D23 -0.00565 0.00019 0.00354 0.00243 0.00596 0.00031 D24 3.13524 0.00010 0.00157 0.00270 0.00427 3.13951 D25 3.14143 0.00008 0.00290 -0.00162 0.00128 3.14270 D26 -0.00087 -0.00002 0.00093 -0.00135 -0.00042 -0.00129 D27 -0.00379 0.00006 0.00167 0.00144 0.00312 -0.00068 D28 3.13616 0.00004 0.00140 0.00093 0.00233 3.13849 D29 3.13850 0.00015 0.00364 0.00117 0.00481 3.14331 D30 -0.00473 0.00013 0.00336 0.00065 0.00402 -0.00071 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.018605 0.001800 NO RMS Displacement 0.003048 0.001200 NO Predicted change in Energy=-2.397798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.001772 -2.413168 2 6 0 0.000000 -0.012064 -0.901227 3 6 0 1.190239 -0.007674 -0.191237 4 6 0 1.193937 0.002073 1.191468 5 6 0 0.000000 0.006798 1.888742 6 6 0 -1.193937 0.002073 1.191468 7 6 0 -1.190239 -0.007674 -0.191237 8 1 0 0.000000 1.023591 -2.792560 9 1 0 -0.879702 -0.496894 -2.811597 10 1 0 0.879702 -0.496894 -2.811597 11 1 0 2.126049 -0.014201 -0.725711 12 1 0 2.129536 0.003737 1.723936 13 1 0 0.000000 0.013351 2.964899 14 1 0 -2.129536 0.003737 1.723936 15 1 0 -2.126049 -0.014201 -0.725711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512005 0.000000 3 C 2.520662 1.385920 0.000000 4 C 3.797221 2.409369 1.382744 0.000000 5 C 4.301913 2.790032 2.396495 1.382642 0.000000 6 C 3.797221 2.409369 2.756132 2.387874 1.382642 7 C 2.520662 1.385920 2.380479 2.756132 2.396495 8 H 1.089978 2.156322 3.040898 4.282694 4.790454 9 H 1.086871 2.158344 3.374949 4.535799 4.808405 10 H 1.086871 2.158344 2.683665 4.046262 4.808405 11 H 2.714378 2.133283 1.077704 2.131825 3.369850 12 H 4.653016 3.380333 2.133142 1.076508 2.135906 13 H 5.378079 3.866209 3.373174 2.137912 1.076177 14 H 4.653016 3.380333 3.832613 3.365858 2.135906 15 H 2.714378 2.133283 3.359088 3.833817 3.369850 6 7 8 9 10 6 C 0.000000 7 C 1.382744 0.000000 8 H 4.282694 3.040898 0.000000 9 H 4.046262 2.683665 1.756733 0.000000 10 H 4.535799 3.374949 1.756733 1.759404 0.000000 11 H 3.833817 3.359088 3.141490 3.690318 2.477355 12 H 3.365858 3.832613 5.096446 5.466004 4.731149 13 H 2.137912 3.373174 5.845418 5.865332 5.865332 14 H 1.076508 2.133142 5.096446 4.731149 5.466004 15 H 2.131825 1.077704 3.141490 2.477355 3.690318 11 12 13 14 15 11 H 0.000000 12 H 2.449715 0.000000 13 H 4.259278 2.464753 0.000000 14 H 4.910305 4.259072 2.464753 0.000000 15 H 4.252098 4.910305 4.259278 2.449715 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031864 2.412849 0.000000 2 6 0 0.000000 0.901180 0.000000 3 6 0 0.004076 0.191188 1.190239 4 6 0 0.010816 -1.191535 1.193937 5 6 0 0.014405 -1.888815 0.000000 6 6 0 0.010816 -1.191535 -1.193937 7 6 0 0.004076 0.191188 -1.190239 8 1 0 -1.058133 2.780030 0.000000 9 1 0 0.462016 2.817195 -0.879702 10 1 0 0.462016 2.817195 0.879702 11 1 0 0.004230 0.725703 2.126049 12 1 0 0.015501 -1.723984 2.129536 13 1 0 0.020684 -2.964974 0.000000 14 1 0 0.015501 -1.723984 -2.129536 15 1 0 0.004230 0.725703 -2.126049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6416164 2.5457471 1.7733528 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9585462475 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126874010 A.U. after 10 cycles Convg = 0.2563D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000071950 -0.000147927 2 6 0.000000000 0.000157527 0.000157318 3 6 0.000009785 -0.000173248 0.000050298 4 6 0.000036841 0.000023643 -0.000011599 5 6 0.000000000 0.000217374 -0.000008202 6 6 -0.000036841 0.000023643 -0.000011599 7 6 -0.000009785 -0.000173248 0.000050298 8 1 0.000000000 -0.000037005 -0.000056250 9 1 0.000047857 0.000021014 -0.000000570 10 1 -0.000047857 0.000021014 -0.000000570 11 1 -0.000043712 -0.000024177 0.000025038 12 1 -0.000022289 -0.000004041 -0.000016008 13 1 0.000000000 -0.000096227 -0.000039257 14 1 0.000022289 -0.000004041 -0.000016008 15 1 0.000043712 -0.000024177 0.000025038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217374 RMS 0.000070223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206012 RMS 0.000041315 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 5 Trust test= 9.36D-01 RLast= 3.82D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00237 0.01494 0.01547 0.01559 0.01559 Eigenvalues --- 0.01559 0.01560 0.01560 0.01957 0.02530 Eigenvalues --- 0.06907 0.06942 0.13777 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16430 Eigenvalues --- 0.22000 0.22003 0.22606 0.24996 0.27449 Eigenvalues --- 0.34496 0.34813 0.34814 0.34816 0.34819 Eigenvalues --- 0.34819 0.34837 0.35094 0.36364 0.36647 Eigenvalues --- 0.39583 0.39584 0.39651 0.570031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99402442D-06. Quartic linear search produced a step of -0.06195. Iteration 1 RMS(Cart)= 0.00125959 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85727 0.00021 0.00038 0.00002 0.00041 2.85768 R2 2.05976 -0.00002 -0.00009 0.00014 0.00004 2.05980 R3 2.05389 -0.00005 -0.00008 0.00001 -0.00007 2.05382 R4 2.05389 -0.00005 -0.00008 0.00001 -0.00007 2.05382 R5 2.61901 0.00000 -0.00001 -0.00003 -0.00003 2.61898 R6 2.61901 0.00000 -0.00001 -0.00003 -0.00003 2.61898 R7 2.61301 -0.00005 -0.00001 -0.00012 -0.00012 2.61289 R8 2.03656 -0.00005 -0.00006 -0.00003 -0.00008 2.03648 R9 2.61281 -0.00002 0.00002 -0.00011 -0.00009 2.61273 R10 2.03431 -0.00003 -0.00004 0.00000 -0.00003 2.03427 R11 2.61281 -0.00002 0.00002 -0.00011 -0.00009 2.61273 R12 2.03368 -0.00004 -0.00004 -0.00003 -0.00007 2.03361 R13 2.61301 -0.00005 -0.00001 -0.00012 -0.00012 2.61289 R14 2.03431 -0.00003 -0.00004 0.00000 -0.00003 2.03427 R15 2.03656 -0.00005 -0.00006 -0.00003 -0.00008 2.03648 A1 1.93546 0.00009 0.00000 0.00060 0.00061 1.93607 A2 1.94160 0.00001 -0.00009 0.00008 -0.00001 1.94159 A3 1.94160 0.00001 -0.00009 0.00008 -0.00001 1.94159 A4 1.87813 -0.00004 0.00008 -0.00027 -0.00019 1.87794 A5 1.87813 -0.00004 0.00008 -0.00027 -0.00019 1.87794 A6 1.88622 -0.00002 0.00004 -0.00028 -0.00024 1.88599 A7 2.10858 0.00001 -0.00003 0.00010 0.00007 2.10865 A8 2.10858 0.00001 -0.00003 0.00010 0.00007 2.10865 A9 2.06588 -0.00003 0.00004 -0.00016 -0.00012 2.06576 A10 2.11133 0.00002 -0.00001 0.00009 0.00007 2.11140 A11 2.08478 -0.00001 0.00000 -0.00004 -0.00004 2.08475 A12 2.08707 -0.00001 0.00002 -0.00005 -0.00003 2.08704 A13 2.09671 -0.00001 -0.00003 -0.00001 -0.00003 2.09668 A14 2.09087 0.00000 0.00005 -0.00007 -0.00002 2.09085 A15 2.09560 0.00001 -0.00002 0.00008 0.00005 2.09565 A16 2.08441 0.00002 0.00004 -0.00001 0.00003 2.08444 A17 2.09939 -0.00001 -0.00002 0.00000 -0.00002 2.09937 A18 2.09939 -0.00001 -0.00002 0.00000 -0.00002 2.09937 A19 2.09671 -0.00001 -0.00003 -0.00001 -0.00003 2.09668 A20 2.09560 0.00001 -0.00002 0.00008 0.00005 2.09565 A21 2.09087 0.00000 0.00005 -0.00007 -0.00002 2.09085 A22 2.11133 0.00002 -0.00001 0.00009 0.00007 2.11140 A23 2.08478 -0.00001 0.00000 -0.00004 -0.00004 2.08475 A24 2.08707 -0.00001 0.00002 -0.00005 -0.00003 2.08704 D1 -1.56165 -0.00001 0.00051 -0.00128 -0.00077 -1.56242 D2 1.56165 0.00001 -0.00051 0.00128 0.00077 1.56242 D3 2.63193 -0.00003 0.00047 -0.00140 -0.00093 2.63101 D4 -0.52795 0.00000 -0.00055 0.00117 0.00061 -0.52734 D5 0.52795 0.00000 0.00055 -0.00117 -0.00061 0.52734 D6 -2.63193 0.00003 -0.00047 0.00140 0.00093 -2.63101 D7 3.12273 -0.00005 -0.00094 -0.00147 -0.00241 3.12031 D8 -0.02129 -0.00002 -0.00092 0.00017 -0.00075 -0.02204 D9 -0.00101 -0.00008 0.00007 -0.00398 -0.00392 -0.00493 D10 3.13816 -0.00005 0.00008 -0.00234 -0.00225 3.13591 D11 -3.12273 0.00005 0.00094 0.00147 0.00241 -3.12031 D12 0.02129 0.00002 0.00092 -0.00017 0.00075 0.02204 D13 0.00101 0.00008 -0.00007 0.00398 0.00392 0.00493 D14 -3.13816 0.00005 -0.00008 0.00234 0.00225 -3.13591 D15 0.00068 0.00002 -0.00001 0.00119 0.00118 0.00186 D16 3.13987 0.00001 -0.00014 0.00079 0.00066 3.14053 D17 -3.13849 -0.00001 -0.00002 -0.00046 -0.00048 -3.13897 D18 0.00071 -0.00002 -0.00015 -0.00086 -0.00101 -0.00030 D19 -0.00031 0.00004 -0.00005 0.00168 0.00163 0.00132 D20 3.14048 -0.00005 -0.00027 -0.00218 -0.00245 3.13803 D21 -3.13951 0.00004 0.00008 0.00208 0.00216 -3.13735 D22 0.00129 -0.00004 -0.00014 -0.00178 -0.00192 -0.00063 D23 0.00031 -0.00004 0.00005 -0.00168 -0.00163 -0.00132 D24 3.13951 -0.00004 -0.00008 -0.00208 -0.00216 3.13735 D25 -3.14048 0.00005 0.00027 0.00218 0.00245 -3.13803 D26 -0.00129 0.00004 0.00014 0.00178 0.00192 0.00063 D27 -0.00068 -0.00002 0.00001 -0.00119 -0.00118 -0.00186 D28 3.13849 0.00001 0.00002 0.00046 0.00048 3.13897 D29 -3.13987 -0.00001 0.00014 -0.00079 -0.00066 -3.14053 D30 -0.00071 0.00002 0.00015 0.00086 0.00101 0.00030 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004836 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.094993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.004113 -2.413175 2 6 0 0.000000 -0.010835 -0.901029 3 6 0 1.190182 -0.007882 -0.190971 4 6 0 1.193908 0.003707 1.191654 5 6 0 0.000000 0.010345 1.888872 6 6 0 -1.193908 0.003707 1.191654 7 6 0 -1.190182 -0.007882 -0.190971 8 1 0 0.000000 1.025999 -2.792447 9 1 0 -0.879598 -0.494386 -2.811945 10 1 0 0.879598 -0.494386 -2.811945 11 1 0 2.125960 -0.015441 -0.725399 12 1 0 2.129507 0.004820 1.724085 13 1 0 0.000000 0.016058 2.964999 14 1 0 -2.129507 0.004820 1.724085 15 1 0 -2.125960 -0.015441 -0.725399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512219 0.000000 3 C 2.520886 1.385902 0.000000 4 C 3.797395 2.409346 1.382679 0.000000 5 C 4.302051 2.789981 2.396375 1.382596 0.000000 6 C 3.797395 2.409346 2.756025 2.387815 1.382596 7 C 2.520886 1.385902 2.380365 2.756025 2.396375 8 H 1.089999 2.156962 3.041894 4.282938 4.790229 9 H 1.086835 2.158498 3.374934 4.536114 4.808963 10 H 1.086835 2.158498 2.683776 4.046689 4.808963 11 H 2.714530 2.133207 1.077659 2.131708 3.369685 12 H 4.653141 3.380277 2.133057 1.076490 2.135881 13 H 5.378186 3.866121 3.373019 2.137830 1.076142 14 H 4.653141 3.380277 3.832485 3.365794 2.135881 15 H 2.714530 2.133207 3.358939 3.833664 3.369685 6 7 8 9 10 6 C 0.000000 7 C 1.382679 0.000000 8 H 4.282938 3.041894 0.000000 9 H 4.046689 2.683776 1.756599 0.000000 10 H 4.536114 3.374934 1.756599 1.759195 0.000000 11 H 3.833664 3.358939 3.142768 3.690046 2.477193 12 H 3.365794 3.832485 5.096731 5.466213 4.731495 13 H 2.137830 3.373019 5.845353 5.865776 5.865776 14 H 1.076490 2.133057 5.096731 4.731495 5.466213 15 H 2.131708 1.077659 3.142768 2.477193 3.690046 11 12 13 14 15 11 H 0.000000 12 H 2.449570 0.000000 13 H 4.259076 2.464710 0.000000 14 H 4.910130 4.259014 2.464710 0.000000 15 H 4.251919 4.910130 4.259076 2.449570 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033251 2.412994 0.000000 2 6 0 0.000000 0.901140 0.000000 3 6 0 0.005643 0.191098 1.190182 4 6 0 0.010791 -1.191566 1.193908 5 6 0 0.012594 -1.888813 0.000000 6 6 0 0.010791 -1.191566 -1.193908 7 6 0 0.005643 0.191098 -1.190182 8 1 0 -1.059653 2.779868 0.000000 9 1 0 0.460384 2.817769 -0.879598 10 1 0 0.460384 2.817769 0.879598 11 1 0 0.006732 0.725578 2.125960 12 1 0 0.016123 -1.723971 2.129507 13 1 0 0.019908 -2.964930 0.000000 14 1 0 0.016123 -1.723971 -2.129507 15 1 0 0.006732 0.725578 -2.125960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6419447 2.5455631 1.7733099 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9590919593 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126874456 A.U. after 8 cycles Convg = 0.8482D-08 -V/T = 2.0090 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000004601 -0.000081104 2 6 0.000000000 -0.000148247 0.000040001 3 6 0.000032487 0.000168342 -0.000026152 4 6 0.000050657 -0.000024079 0.000009120 5 6 0.000000000 -0.000169431 0.000040396 6 6 -0.000050657 -0.000024079 0.000009120 7 6 -0.000032487 0.000168342 -0.000026152 8 1 0.000000000 -0.000030938 0.000036320 9 1 0.000006096 0.000008372 0.000003135 10 1 -0.000006096 0.000008372 0.000003135 11 1 -0.000013076 -0.000023582 0.000007388 12 1 -0.000013138 0.000009937 -0.000005541 13 1 0.000000000 0.000075237 -0.000011513 14 1 0.000013138 0.000009937 -0.000005541 15 1 0.000013076 -0.000023582 0.000007388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169431 RMS 0.000055297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052248 RMS 0.000020741 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 5 6 Trust test= 4.08D-01 RLast= 9.91D-03 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00237 0.01512 0.01556 0.01559 0.01559 Eigenvalues --- 0.01560 0.01560 0.01565 0.02422 0.03362 Eigenvalues --- 0.06930 0.06937 0.13788 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16498 Eigenvalues --- 0.21992 0.22000 0.22662 0.24996 0.27269 Eigenvalues --- 0.34544 0.34813 0.34814 0.34815 0.34819 Eigenvalues --- 0.34819 0.34877 0.35056 0.36364 0.36659 Eigenvalues --- 0.39583 0.39584 0.39614 0.569151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20560077D-07. Quartic linear search produced a step of -0.37206. Iteration 1 RMS(Cart)= 0.00032735 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85768 0.00004 -0.00015 0.00037 0.00022 2.85790 R2 2.05980 -0.00004 -0.00002 -0.00010 -0.00011 2.05969 R3 2.05382 -0.00001 0.00003 -0.00007 -0.00005 2.05378 R4 2.05382 -0.00001 0.00003 -0.00007 -0.00005 2.05378 R5 2.61898 0.00002 0.00001 0.00001 0.00003 2.61900 R6 2.61898 0.00002 0.00001 0.00001 0.00003 2.61900 R7 2.61289 0.00002 0.00005 -0.00003 0.00002 2.61290 R8 2.03648 -0.00001 0.00003 -0.00008 -0.00005 2.03643 R9 2.61273 0.00004 0.00003 0.00003 0.00007 2.61279 R10 2.03427 -0.00001 0.00001 -0.00005 -0.00004 2.03423 R11 2.61273 0.00004 0.00003 0.00003 0.00007 2.61279 R12 2.03361 -0.00001 0.00002 -0.00006 -0.00004 2.03358 R13 2.61289 0.00002 0.00005 -0.00003 0.00002 2.61290 R14 2.03427 -0.00001 0.00001 -0.00005 -0.00004 2.03423 R15 2.03648 -0.00001 0.00003 -0.00008 -0.00005 2.03643 A1 1.93607 -0.00004 -0.00023 0.00004 -0.00018 1.93589 A2 1.94159 0.00001 0.00000 0.00002 0.00003 1.94162 A3 1.94159 0.00001 0.00000 0.00002 0.00003 1.94162 A4 1.87794 0.00001 0.00007 -0.00003 0.00004 1.87798 A5 1.87794 0.00001 0.00007 -0.00003 0.00004 1.87798 A6 1.88599 0.00000 0.00009 -0.00003 0.00005 1.88604 A7 2.10865 -0.00001 -0.00003 0.00000 -0.00003 2.10862 A8 2.10865 -0.00001 -0.00003 0.00000 -0.00003 2.10862 A9 2.06576 0.00002 0.00004 0.00001 0.00005 2.06581 A10 2.11140 0.00000 -0.00003 0.00001 -0.00001 2.11139 A11 2.08475 0.00000 0.00001 -0.00001 0.00000 2.08475 A12 2.08704 0.00000 0.00001 0.00000 0.00001 2.08705 A13 2.09668 -0.00001 0.00001 -0.00004 -0.00003 2.09665 A14 2.09085 0.00000 0.00001 0.00003 0.00003 2.09089 A15 2.09565 0.00000 -0.00002 0.00002 0.00000 2.09565 A16 2.08444 0.00001 -0.00001 0.00005 0.00004 2.08448 A17 2.09937 0.00000 0.00001 -0.00002 -0.00002 2.09935 A18 2.09937 0.00000 0.00001 -0.00002 -0.00002 2.09935 A19 2.09668 -0.00001 0.00001 -0.00004 -0.00003 2.09665 A20 2.09565 0.00000 -0.00002 0.00002 0.00000 2.09565 A21 2.09085 0.00000 0.00001 0.00003 0.00003 2.09089 A22 2.11140 0.00000 -0.00003 0.00001 -0.00001 2.11139 A23 2.08475 0.00000 0.00001 -0.00001 0.00000 2.08475 A24 2.08704 0.00000 0.00001 0.00000 0.00001 2.08705 D1 -1.56242 0.00001 0.00029 0.00006 0.00034 -1.56208 D2 1.56242 -0.00001 -0.00029 -0.00006 -0.00034 1.56208 D3 2.63101 0.00002 0.00034 0.00005 0.00040 2.63140 D4 -0.52734 -0.00001 -0.00023 -0.00006 -0.00029 -0.52763 D5 0.52734 0.00001 0.00023 0.00006 0.00029 0.52763 D6 -2.63101 -0.00002 -0.00034 -0.00005 -0.00040 -2.63140 D7 3.12031 0.00003 0.00090 -0.00008 0.00082 3.12114 D8 -0.02204 -0.00001 0.00028 -0.00072 -0.00044 -0.02248 D9 -0.00493 0.00005 0.00146 0.00003 0.00149 -0.00344 D10 3.13591 0.00002 0.00084 -0.00061 0.00023 3.13613 D11 -3.12031 -0.00003 -0.00090 0.00008 -0.00082 -3.12114 D12 0.02204 0.00001 -0.00028 0.00072 0.00044 0.02248 D13 0.00493 -0.00005 -0.00146 -0.00003 -0.00149 0.00344 D14 -3.13591 -0.00002 -0.00084 0.00061 -0.00023 -3.13613 D15 0.00186 -0.00002 -0.00044 -0.00005 -0.00049 0.00137 D16 3.14053 -0.00001 -0.00024 0.00005 -0.00020 3.14033 D17 -3.13897 0.00002 0.00018 0.00060 0.00078 -3.13820 D18 -0.00030 0.00003 0.00038 0.00069 0.00106 0.00076 D19 0.00132 -0.00002 -0.00061 0.00006 -0.00055 0.00077 D20 3.13803 0.00004 0.00091 0.00031 0.00122 3.13925 D21 -3.13735 -0.00003 -0.00080 -0.00003 -0.00084 -3.13818 D22 -0.00063 0.00003 0.00071 0.00021 0.00093 0.00030 D23 -0.00132 0.00002 0.00061 -0.00006 0.00055 -0.00077 D24 3.13735 0.00003 0.00080 0.00003 0.00084 3.13818 D25 -3.13803 -0.00004 -0.00091 -0.00031 -0.00122 -3.13925 D26 0.00063 -0.00003 -0.00071 -0.00021 -0.00093 -0.00030 D27 -0.00186 0.00002 0.00044 0.00005 0.00049 -0.00137 D28 3.13897 -0.00002 -0.00018 -0.00060 -0.00078 3.13820 D29 -3.14053 0.00001 0.00024 -0.00005 0.00020 -3.14033 D30 0.00030 -0.00003 -0.00038 -0.00069 -0.00106 -0.00076 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-3.017852D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0. ! ! R2 R(1,8) 1.09 -DE/DX = 0. ! ! R3 R(1,9) 1.0868 -DE/DX = 0. ! ! R4 R(1,10) 1.0868 -DE/DX = 0. ! ! R5 R(2,3) 1.3859 -DE/DX = 0. ! ! R6 R(2,7) 1.3859 -DE/DX = 0. ! ! R7 R(3,4) 1.3827 -DE/DX = 0. ! ! R8 R(3,11) 1.0777 -DE/DX = 0. ! ! R9 R(4,5) 1.3826 -DE/DX = 0. ! ! R10 R(4,12) 1.0765 -DE/DX = 0. ! ! R11 R(5,6) 1.3826 -DE/DX = 0. ! ! R12 R(5,13) 1.0761 -DE/DX = 0. ! ! R13 R(6,7) 1.3827 -DE/DX = 0. ! ! R14 R(6,14) 1.0765 -DE/DX = 0. ! ! R15 R(7,15) 1.0777 -DE/DX = 0. ! ! A1 A(2,1,8) 110.9287 -DE/DX = 0. ! ! A2 A(2,1,9) 111.2451 -DE/DX = 0. ! ! A3 A(2,1,10) 111.2451 -DE/DX = 0. ! ! A4 A(8,1,9) 107.5982 -DE/DX = 0. ! ! A5 A(8,1,10) 107.5982 -DE/DX = 0. ! ! A6 A(9,1,10) 108.0591 -DE/DX = 0. ! ! A7 A(1,2,3) 120.817 -DE/DX = 0. ! ! A8 A(1,2,7) 120.817 -DE/DX = 0. ! ! A9 A(3,2,7) 118.3593 -DE/DX = 0. ! ! A10 A(2,3,4) 120.9744 -DE/DX = 0. ! ! A11 A(2,3,11) 119.4471 -DE/DX = 0. ! ! A12 A(4,3,11) 119.5785 -DE/DX = 0. ! ! A13 A(3,4,5) 120.1308 -DE/DX = 0. ! ! A14 A(3,4,12) 119.7971 -DE/DX = 0. ! ! A15 A(5,4,12) 120.0719 -DE/DX = 0. ! ! A16 A(4,5,6) 119.4296 -DE/DX = 0. ! ! A17 A(4,5,13) 120.2849 -DE/DX = 0. ! ! A18 A(6,5,13) 120.2849 -DE/DX = 0. ! ! A19 A(5,6,7) 120.1308 -DE/DX = 0. ! ! A20 A(5,6,14) 120.0719 -DE/DX = 0. ! ! A21 A(7,6,14) 119.7971 -DE/DX = 0. ! ! A22 A(2,7,6) 120.9744 -DE/DX = 0. ! ! A23 A(2,7,15) 119.4471 -DE/DX = 0. ! ! A24 A(6,7,15) 119.5785 -DE/DX = 0. ! ! D1 D(8,1,2,3) -89.52 -DE/DX = 0. ! ! D2 D(8,1,2,7) 89.52 -DE/DX = 0. ! ! D3 D(9,1,2,3) 150.7455 -DE/DX = 0. ! ! D4 D(9,1,2,7) -30.2145 -DE/DX = 0. ! ! D5 D(10,1,2,3) 30.2145 -DE/DX = 0. ! ! D6 D(10,1,2,7) -150.7455 -DE/DX = 0. ! ! D7 D(1,2,3,4) 178.7809 -DE/DX = 0. ! ! D8 D(1,2,3,11) -1.2627 -DE/DX = 0. ! ! D9 D(7,2,3,4) -0.2822 -DE/DX = 0.0001 ! ! D10 D(7,2,3,11) 179.6742 -DE/DX = 0. ! ! D11 D(1,2,7,6) -178.7809 -DE/DX = 0. ! ! D12 D(1,2,7,15) 1.2627 -DE/DX = 0. ! ! D13 D(3,2,7,6) 0.2822 -DE/DX = -0.0001 ! ! D14 D(3,2,7,15) -179.6742 -DE/DX = 0. ! ! D15 D(2,3,4,5) 0.1066 -DE/DX = 0. ! ! D16 D(2,3,4,12) 179.9392 -DE/DX = 0. ! ! D17 D(11,3,4,5) -179.8498 -DE/DX = 0. ! ! D18 D(11,3,4,12) -0.0172 -DE/DX = 0. ! ! D19 D(3,4,5,6) 0.0754 -DE/DX = 0. ! ! D20 D(3,4,5,13) 179.796 -DE/DX = 0. ! ! D21 D(12,4,5,6) -179.7567 -DE/DX = 0. ! ! D22 D(12,4,5,13) -0.0362 -DE/DX = 0. ! ! D23 D(4,5,6,7) -0.0754 -DE/DX = 0. ! ! D24 D(4,5,6,14) 179.7567 -DE/DX = 0. ! ! D25 D(13,5,6,7) -179.796 -DE/DX = 0. ! ! D26 D(13,5,6,14) 0.0362 -DE/DX = 0. ! ! D27 D(5,6,7,2) -0.1066 -DE/DX = 0. ! ! D28 D(5,6,7,15) 179.8498 -DE/DX = 0. ! ! D29 D(14,6,7,2) -179.9392 -DE/DX = 0. ! ! D30 D(14,6,7,15) 0.0172 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.004039 -2.413219 2 6 0 0.000000 -0.010908 -0.901074 3 6 0 1.190182 -0.007956 -0.191016 4 6 0 1.193908 0.003634 1.191610 5 6 0 0.000000 0.010272 1.888827 6 6 0 -1.193908 0.003634 1.191610 7 6 0 -1.190182 -0.007956 -0.191016 8 1 0 0.000000 1.025925 -2.792491 9 1 0 -0.879598 -0.494459 -2.811990 10 1 0 0.879598 -0.494459 -2.811990 11 1 0 2.125960 -0.015515 -0.725443 12 1 0 2.129507 0.004747 1.724040 13 1 0 0.000000 0.015984 2.964954 14 1 0 -2.129507 0.004747 1.724040 15 1 0 -2.125960 -0.015515 -0.725443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512219 0.000000 3 C 2.520886 1.385902 0.000000 4 C 3.797395 2.409346 1.382679 0.000000 5 C 4.302051 2.789981 2.396375 1.382596 0.000000 6 C 3.797395 2.409346 2.756025 2.387815 1.382596 7 C 2.520886 1.385902 2.380365 2.756025 2.396375 8 H 1.089999 2.156962 3.041894 4.282938 4.790229 9 H 1.086835 2.158498 3.374934 4.536114 4.808963 10 H 1.086835 2.158498 2.683776 4.046689 4.808963 11 H 2.714530 2.133207 1.077659 2.131708 3.369685 12 H 4.653141 3.380277 2.133057 1.076490 2.135881 13 H 5.378186 3.866121 3.373019 2.137830 1.076142 14 H 4.653141 3.380277 3.832485 3.365794 2.135881 15 H 2.714530 2.133207 3.358939 3.833664 3.369685 6 7 8 9 10 6 C 0.000000 7 C 1.382679 0.000000 8 H 4.282938 3.041894 0.000000 9 H 4.046689 2.683776 1.756599 0.000000 10 H 4.536114 3.374934 1.756599 1.759195 0.000000 11 H 3.833664 3.358939 3.142768 3.690046 2.477193 12 H 3.365794 3.832485 5.096731 5.466213 4.731495 13 H 2.137830 3.373019 5.845353 5.865776 5.865776 14 H 1.076490 2.133057 5.096731 4.731495 5.466213 15 H 2.131708 1.077659 3.142768 2.477193 3.690046 11 12 13 14 15 11 H 0.000000 12 H 2.449570 0.000000 13 H 4.259076 2.464710 0.000000 14 H 4.910130 4.259014 2.464710 0.000000 15 H 4.251919 4.910130 4.259076 2.449570 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033251 2.412994 0.000000 2 6 0 0.000000 0.901140 0.000000 3 6 0 0.005643 0.191098 1.190182 4 6 0 0.010791 -1.191566 1.193908 5 6 0 0.012594 -1.888813 0.000000 6 6 0 0.010791 -1.191566 -1.193908 7 6 0 0.005643 0.191098 -1.190182 8 1 0 -1.059653 2.779868 0.000000 9 1 0 0.460384 2.817769 -0.879598 10 1 0 0.460384 2.817769 0.879598 11 1 0 0.006732 0.725578 2.125960 12 1 0 0.016123 -1.723971 2.129507 13 1 0 0.019908 -2.964930 0.000000 14 1 0 0.016123 -1.723971 -2.129507 15 1 0 0.006732 0.725578 -2.125960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6419447 2.5455631 1.7733099 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ********************************************************************** 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") (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (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 -- -11.17509 -11.16424 -11.16416 -11.16127 -11.16112 Alpha occ. eigenvalues -- -11.16105 -11.15807 -1.16926 -1.05314 -1.02099 Alpha occ. eigenvalues -- -0.93948 -0.82866 -0.80154 -0.69921 -0.63624 Alpha occ. eigenvalues -- -0.62559 -0.58521 -0.57570 -0.56768 -0.53685 Alpha occ. eigenvalues -- -0.49237 -0.47961 -0.47933 -0.33532 -0.32523 Alpha virt. eigenvalues -- 0.15337 0.15419 0.22776 0.25012 0.27295 Alpha virt. eigenvalues -- 0.29831 0.31666 0.31803 0.34376 0.34407 Alpha virt. eigenvalues -- 0.39817 0.46211 0.52361 0.52486 0.54861 Alpha virt. eigenvalues -- 0.55841 0.66252 0.73228 0.73724 0.76207 Alpha virt. eigenvalues -- 0.79978 0.84493 0.86195 0.88793 0.91291 Alpha virt. eigenvalues -- 0.91542 1.03433 1.08071 1.12273 1.14115 Alpha virt. eigenvalues -- 1.14427 1.15731 1.15996 1.16636 1.17519 Alpha virt. eigenvalues -- 1.20157 1.20881 1.21354 1.24058 1.26248 Alpha virt. eigenvalues -- 1.26906 1.26995 1.28235 1.31043 1.32216 Alpha virt. eigenvalues -- 1.35739 1.43978 1.50903 1.51642 1.71490 Alpha virt. eigenvalues -- 1.72221 1.87304 1.93389 2.17879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075921 0.234307 -0.015156 -0.000717 0.000547 -0.000717 2 C 0.234307 5.248132 0.455291 -0.023403 -0.040516 -0.023403 3 C -0.015156 0.455291 4.946638 0.495424 -0.042615 -0.031574 4 C -0.000717 -0.023403 0.495424 4.943213 0.497050 -0.051792 5 C 0.000547 -0.040516 -0.042615 0.497050 4.969139 0.497050 6 C -0.000717 -0.023403 -0.031574 -0.051792 0.497050 4.943213 7 C -0.015156 0.455291 -0.021706 -0.031574 -0.042615 0.495424 8 H 0.391797 -0.027292 -0.003899 0.000050 -0.000003 0.000050 9 H 0.402613 -0.035246 0.002261 -0.000039 -0.000005 0.000327 10 H 0.402613 -0.035246 -0.005469 0.000327 -0.000005 -0.000039 11 H -0.002886 -0.017149 0.398084 -0.013388 0.001446 0.000281 12 H -0.000021 0.001759 -0.016532 0.400071 -0.015737 0.001768 13 H 0.000003 0.000154 0.001626 -0.015041 0.398679 -0.015041 14 H -0.000021 0.001759 0.000085 0.001768 -0.015737 0.400071 15 H -0.002886 -0.017149 0.001199 0.000281 0.001446 -0.013388 7 8 9 10 11 12 1 C -0.015156 0.391797 0.402613 0.402613 -0.002886 -0.000021 2 C 0.455291 -0.027292 -0.035246 -0.035246 -0.017149 0.001759 3 C -0.021706 -0.003899 0.002261 -0.005469 0.398084 -0.016532 4 C -0.031574 0.000050 -0.000039 0.000327 -0.013388 0.400071 5 C -0.042615 -0.000003 -0.000005 -0.000005 0.001446 -0.015737 6 C 0.495424 0.000050 0.000327 -0.000039 0.000281 0.001768 7 C 4.946638 -0.003899 -0.005469 0.002261 0.001199 0.000085 8 H -0.003899 0.495329 -0.027439 -0.027439 0.000148 0.000001 9 H -0.005469 -0.027439 0.495775 -0.026789 0.000013 0.000001 10 H 0.002261 -0.027439 -0.026789 0.495775 0.001998 -0.000007 11 H 0.001199 0.000148 0.000013 0.001998 0.437187 -0.003649 12 H 0.000085 0.000001 0.000001 -0.000007 -0.003649 0.433196 13 H 0.001626 0.000000 0.000000 0.000000 -0.000047 -0.003370 14 H -0.016532 0.000001 -0.000007 0.000001 0.000004 -0.000051 15 H 0.398084 0.000148 0.001998 0.000013 -0.000055 0.000004 13 14 15 1 C 0.000003 -0.000021 -0.002886 2 C 0.000154 0.001759 -0.017149 3 C 0.001626 0.000085 0.001199 4 C -0.015041 0.001768 0.000281 5 C 0.398679 -0.015737 0.001446 6 C -0.015041 0.400071 -0.013388 7 C 0.001626 -0.016532 0.398084 8 H 0.000000 0.000001 0.000148 9 H 0.000000 -0.000007 0.001998 10 H 0.000000 0.000001 0.000013 11 H -0.000047 0.000004 -0.000055 12 H -0.003370 -0.000051 0.000004 13 H 0.432454 -0.003370 -0.000047 14 H -0.003370 0.433196 -0.003649 15 H -0.000047 -0.003649 0.437187 Total atomic charges: 1 1 C -0.470242 2 C -0.177288 3 C -0.163655 4 C -0.202229 5 C -0.208124 6 C -0.202229 7 C -0.163655 8 H 0.202446 9 H 0.192005 10 H 0.192005 11 H 0.196814 12 H 0.202481 13 H 0.202376 14 H 0.202481 15 H 0.196814 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116215 2 C -0.177288 3 C 0.033158 4 C 0.000252 5 C -0.005747 6 C 0.000252 7 C 0.033158 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 711.8669 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0384 Y= 0.3181 Z= 0.0000 Tot= 0.3204 Quadrupole moment (Debye-Ang): XX= -46.7818 YY= -38.7776 ZZ= -39.0440 XY= -0.1431 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.7890 YYY= -4.2986 ZZZ= 0.0000 XYY= -0.0910 XXY= 3.5204 XXZ= 0.0000 XZZ= 0.6360 YZZ= -1.0701 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -55.3732 YYYY= -598.3423 ZZZZ= -274.8780 XXXY= 1.2043 XXXZ= 0.0000 YYYX= 2.3634 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0143 XXZZ= -65.2676 YYZZ= -142.5746 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5550 N-N= 2.709590919593D+02 E-N=-1.163321861206D+03 KE= 2.657427439826D+02 Symmetry A' KE= 1.846704821987D+02 Symmetry A" KE= 8.107226178391D+01 Final structure in terms of initial Z-matrix: C C,1,b2 C,2,b3,1,a3 C,3,b4,2,a4,1,d4,0 C,4,b5,3,a5,2,d5,0 C,5,b6,4,a6,3,d6,0 C,6,b7,5,a7,4,d7,0 H,1,b8,2,a8,3,d8,0 H,1,b9,2,a9,3,d9,0 H,1,b10,2,a10,3,d10,0 H,3,b11,2,a11,1,d11,0 H,4,b12,3,a12,2,d12,0 H,5,b13,4,a13,3,d13,0 H,6,b14,5,a14,4,d14,0 H,7,b15,6,a15,5,d15,0 Variables: b2=1.5122193 b3=1.38590216 a3=120.81696418 b4=1.3826793 a4=120.97439096 d4=178.78087304 b5=1.38259587 a5=120.13079327 d5=0.10656916 b6=1.38259587 a6=119.4296465 d6=0.07542369 b7=1.3826793 a7=120.13079327 d7=-0.07542369 b8=1.08999929 a8=110.92870162 d8=-89.52000459 b9=1.08683509 a9=111.24510205 d9=150.74550609 b10=1.08683509 a10=111.24510205 d10=30.21448473 b11=1.0776588 a11=119.44712959 d11=-1.26271626 b12=1.0764898 a12=119.79709031 d12=179.93917226 b13=1.07614214 a13=120.28487993 d13=179.7959533 b14=1.0764898 a14=120.07190435 d14=179.75671643 b15=1.0776588 a15=119.57846522 d15=179.84978494 1\1\GINC-PQS700H\FOpt\RHF\MIDIx\C7H8\GIESEN\07-May-2001\0\\# HF MIDIX SCF=(TIGHT,DIRECT) OPT FREQ\\toluene\\0,1\C,0.,0.0040389509,-2.4132192 281\C,0.,-0.0109084058,-0.9010738068\C,1.1901824477,-0.0079557568,-0.1 910161876\C,1.1939075502,0.003633523,1.1916095285\C,0.,0.0102715195,1. 8888268808\C,-1.1939075502,0.003633523,1.1916095285\C,-1.1901824477,-0 .0079557568,-0.1910161876\H,0.,1.0259250384,-2.7924912532\H,-0.8795975 877,-0.4944593846,-2.8119898424\H,0.8795975877,-0.4944593846,-2.811989 8424\H,2.1259597175,-0.0155148068,-0.7254432177\H,2.1295071741,0.00474 68384,1.7240401758\H,0.,0.0159840858,2.9649538553\H,-2.1295071741,0.00 47468384,1.7240401758\H,-2.1259597175,-0.0155148068,-0.7254432177\\Ver sion=x86-Linux-G98RevA.7\State=1-A'\HF=-268.1268745\RMSD=8.482e-09\RMS F=5.530e-05\Dipole=0.,0.0135884,-0.1253193\PG=CS [SG(C3H2),X(C4H6)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 2 minutes 7.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. -------------------------------------------- #N Geom=AllCheck Guess=TCheck RHF/MIDIx Freq -------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=20,11=1,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,32=2/2; 8/6=4,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 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; ------- toluene ------- Redundant internal coordinates taken from checkpointfile: toluene.chk Charge = 0 Multiplicity = 1 C,0,0.,0.0040389509,-2.4132192281 C,0,0.,-0.0109084058,-0.9010738068 C,0,1.1901824477,-0.0079557568,-0.1910161876 C,0,1.1939075502,0.003633523,1.1916095285 C,0,0.,0.0102715195,1.8888268808 C,0,-1.1939075502,0.003633523,1.1916095285 C,0,-1.1901824477,-0.0079557568,-0.1910161876 H,0,0.,1.0259250384,-2.7924912532 H,0,-0.8795975877,-0.4944593846,-2.8119898424 H,0,0.8795975877,-0.4944593846,-2.8119898424 H,0,2.1259597175,-0.0155148068,-0.7254432177 H,0,2.1295071741,0.0047468384,1.7240401758 H,0,0.,0.0159840858,2.9649538553 H,0,-2.1295071741,0.0047468384,1.7240401758 H,0,-2.1259597175,-0.0155148068,-0.7254432177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analyticall! ! R2 R(1,8) 1.09 calculate D2E/DX2 analyticall! ! R3 R(1,9) 1.0868 calculate D2E/DX2 analyticall! ! R4 R(1,10) 1.0868 calculate D2E/DX2 analyticall! ! R5 R(2,3) 1.3859 calculate D2E/DX2 analyticall! ! R6 R(2,7) 1.3859 calculate D2E/DX2 analyticall! ! R7 R(3,4) 1.3827 calculate D2E/DX2 analyticall! ! R8 R(3,11) 1.0777 calculate D2E/DX2 analyticall! ! R9 R(4,5) 1.3826 calculate D2E/DX2 analyticall! ! R10 R(4,12) 1.0765 calculate D2E/DX2 analyticall! ! R11 R(5,6) 1.3826 calculate D2E/DX2 analyticall! ! R12 R(5,13) 1.0761 calculate D2E/DX2 analyticall! ! R13 R(6,7) 1.3827 calculate D2E/DX2 analyticall! ! R14 R(6,14) 1.0765 calculate D2E/DX2 analyticall! ! R15 R(7,15) 1.0777 calculate D2E/DX2 analyticall! ! A1 A(2,1,8) 110.9287 calculate D2E/DX2 analyticall! ! A2 A(2,1,9) 111.2451 calculate D2E/DX2 analyticall! ! A3 A(2,1,10) 111.2451 calculate D2E/DX2 analyticall! ! A4 A(8,1,9) 107.5982 calculate D2E/DX2 analyticall! ! A5 A(8,1,10) 107.5982 calculate D2E/DX2 analyticall! ! A6 A(9,1,10) 108.0591 calculate D2E/DX2 analyticall! ! A7 A(1,2,3) 120.817 calculate D2E/DX2 analyticall! ! A8 A(1,2,7) 120.817 calculate D2E/DX2 analyticall! ! A9 A(3,2,7) 118.3593 calculate D2E/DX2 analyticall! ! A10 A(2,3,4) 120.9744 calculate D2E/DX2 analyticall! ! A11 A(2,3,11) 119.4471 calculate D2E/DX2 analyticall! ! A12 A(4,3,11) 119.5785 calculate D2E/DX2 analyticall! ! A13 A(3,4,5) 120.1308 calculate D2E/DX2 analyticall! ! A14 A(3,4,12) 119.7971 calculate D2E/DX2 analyticall! ! A15 A(5,4,12) 120.0719 calculate D2E/DX2 analyticall! ! A16 A(4,5,6) 119.4296 calculate D2E/DX2 analyticall! ! A17 A(4,5,13) 120.2849 calculate D2E/DX2 analyticall! ! A18 A(6,5,13) 120.2849 calculate D2E/DX2 analyticall! ! A19 A(5,6,7) 120.1308 calculate D2E/DX2 analyticall! ! A20 A(5,6,14) 120.0719 calculate D2E/DX2 analyticall! ! A21 A(7,6,14) 119.7971 calculate D2E/DX2 analyticall! ! A22 A(2,7,6) 120.9744 calculate D2E/DX2 analyticall! ! A23 A(2,7,15) 119.4471 calculate D2E/DX2 analyticall! ! A24 A(6,7,15) 119.5785 calculate D2E/DX2 analyticall! ! D1 D(8,1,2,3) -89.52 calculate D2E/DX2 analyticall! ! D2 D(8,1,2,7) 89.52 calculate D2E/DX2 analyticall! ! D3 D(9,1,2,3) 150.7455 calculate D2E/DX2 analyticall! ! D4 D(9,1,2,7) -30.2145 calculate D2E/DX2 analyticall! ! D5 D(10,1,2,3) 30.2145 calculate D2E/DX2 analyticall! ! D6 D(10,1,2,7) -150.7455 calculate D2E/DX2 analyticall! ! D7 D(1,2,3,4) 178.7809 calculate D2E/DX2 analyticall! ! D8 D(1,2,3,11) -1.2627 calculate D2E/DX2 analyticall! ! D9 D(7,2,3,4) -0.2822 calculate D2E/DX2 analyticall! ! D10 D(7,2,3,11) 179.6742 calculate D2E/DX2 analyticall! ! D11 D(1,2,7,6) -178.7809 calculate D2E/DX2 analyticall! ! D12 D(1,2,7,15) 1.2627 calculate D2E/DX2 analyticall! ! D13 D(3,2,7,6) 0.2822 calculate D2E/DX2 analyticall! ! D14 D(3,2,7,15) -179.6742 calculate D2E/DX2 analyticall! ! D15 D(2,3,4,5) 0.1066 calculate D2E/DX2 analyticall! ! D16 D(2,3,4,12) 179.9392 calculate D2E/DX2 analyticall! ! D17 D(11,3,4,5) -179.8498 calculate D2E/DX2 analyticall! ! D18 D(11,3,4,12) -0.0172 calculate D2E/DX2 analyticall! ! D19 D(3,4,5,6) 0.0754 calculate D2E/DX2 analyticall! ! D20 D(3,4,5,13) 179.796 calculate D2E/DX2 analyticall! ! D21 D(12,4,5,6) -179.7567 calculate D2E/DX2 analyticall! ! D22 D(12,4,5,13) -0.0362 calculate D2E/DX2 analyticall! ! D23 D(4,5,6,7) -0.0754 calculate D2E/DX2 analyticall! ! D24 D(4,5,6,14) 179.7567 calculate D2E/DX2 analyticall! ! D25 D(13,5,6,7) -179.796 calculate D2E/DX2 analyticall! ! D26 D(13,5,6,14) 0.0362 calculate D2E/DX2 analyticall! ! D27 D(5,6,7,2) -0.1066 calculate D2E/DX2 analyticall! ! D28 D(5,6,7,15) 179.8498 calculate D2E/DX2 analyticall! ! D29 D(14,6,7,2) -179.9392 calculate D2E/DX2 analyticall! ! D30 D(14,6,7,15) 0.0172 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.004039 -2.413219 2 6 0 0.000000 -0.010908 -0.901074 3 6 0 1.190182 -0.007956 -0.191016 4 6 0 1.193908 0.003634 1.191610 5 6 0 0.000000 0.010272 1.888827 6 6 0 -1.193908 0.003634 1.191610 7 6 0 -1.190182 -0.007956 -0.191016 8 1 0 0.000000 1.025925 -2.792491 9 1 0 -0.879598 -0.494459 -2.811990 10 1 0 0.879598 -0.494459 -2.811990 11 1 0 2.125960 -0.015515 -0.725443 12 1 0 2.129507 0.004747 1.724040 13 1 0 0.000000 0.015984 2.964954 14 1 0 -2.129507 0.004747 1.724040 15 1 0 -2.125960 -0.015515 -0.725443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512219 0.000000 3 C 2.520886 1.385902 0.000000 4 C 3.797395 2.409346 1.382679 0.000000 5 C 4.302051 2.789981 2.396375 1.382596 0.000000 6 C 3.797395 2.409346 2.756025 2.387815 1.382596 7 C 2.520886 1.385902 2.380365 2.756025 2.396375 8 H 1.089999 2.156962 3.041894 4.282938 4.790229 9 H 1.086835 2.158498 3.374934 4.536114 4.808963 10 H 1.086835 2.158498 2.683776 4.046689 4.808963 11 H 2.714530 2.133207 1.077659 2.131708 3.369685 12 H 4.653141 3.380277 2.133057 1.076490 2.135881 13 H 5.378186 3.866121 3.373019 2.137830 1.076142 14 H 4.653141 3.380277 3.832485 3.365794 2.135881 15 H 2.714530 2.133207 3.358939 3.833664 3.369685 6 7 8 9 10 6 C 0.000000 7 C 1.382679 0.000000 8 H 4.282938 3.041894 0.000000 9 H 4.046689 2.683776 1.756599 0.000000 10 H 4.536114 3.374934 1.756599 1.759195 0.000000 11 H 3.833664 3.358939 3.142768 3.690046 2.477193 12 H 3.365794 3.832485 5.096731 5.466213 4.731495 13 H 2.137830 3.373019 5.845353 5.865776 5.865776 14 H 1.076490 2.133057 5.096731 4.731495 5.466213 15 H 2.131708 1.077659 3.142768 2.477193 3.690046 11 12 13 14 15 11 H 0.000000 12 H 2.449570 0.000000 13 H 4.259076 2.464710 0.000000 14 H 4.910130 4.259014 2.464710 0.000000 15 H 4.251919 4.910130 4.259076 2.449570 0.000000 Interatomic angles: C1-C2-C3=120.817 C1-C2-C4=150.281 C1-C3-C4=151.9716 C2-C3-C4=120.9744 C1-C2-C5=178.9987 C1-C3-C5=122.043 C2-C3-C5= 91.0408 C2-C4-C5= 90.5803 C3-C4-C5=120.1308 C1-C2-C6=150.281 C1-C3-C6= 91.937 C3-C2-C6= 88.8846 C2-C4-C6= 60.2952 C3-C4-C6= 89.8456 C2-C6-C5= 90.5803 C3-C5-C6= 89.4941 C4-C5-C6=119.4296 C1-C2-C7=120.817 C1-C3-C7= 61.8274 C3-C2-C7=118.3593 C1-C7-C4= 91.937 C4-C2-C7= 88.8846 C4-C3-C7= 90.1544 C1-C7-C5=122.043 C2-C7-C5= 91.0408 C5-C3-C7= 60.2208 C4-C5-C7= 89.4941 C1-C7-C6=151.9716 C2-C7-C6=120.9744 C3-C7-C6= 90.1544 C4-C6-C7= 89.8456 C5-C6-C7=120.1308 C2-C1-H8=110.9287 C3-C1-H8=108.131 C3-C2-H8=116.6311 C4-C2-H8=139.3531 C5-C2-H8=150.8345 C6-C2-H8=139.3531 C7-C1-H8=108.131 C7-C2-H8=116.6311 C2-C1-H9=111.2451 C3-C1-H9=134.6971 C3-C2-H9=143.5148 C4-C2-H9=166.4649 C5-C2-H9=152.4954 C6-C2-H9=124.6362 C7-C1-H9= 86.5115 C7-C2-H9= 95.9752 C3-C7-H9= 83.3545 C4-C7-H9=112.9911 C5-C7-H9=142.3263 C6-C7-H9=168.0677 H8-C1-H9=107.5982 C2-H8-H9= 66.0263 C7-H9-H8= 83.6968 C2-C1-H10=111.2451 C3-C1-H10= 86.5115 C3-C2-H10= 95.9752 C4-C2-H10=124.6362 C4-C3-H10=168.0677 C5-C2-H10=152.4954 C5-C3-H10=142.3263 C6-C2-H10=166.4649 C6-C3-H10=112.9911 C7-C1-H10=134.6971 C7-C2-H10=143.5148 C7-C3-H10= 83.3545 H8-C1-H10=107.5982 C2-H8-H10= 66.0263 C3-H10-H8= 83.6968 H9-C1-H10=108.0591 C2-H9-H10= 65.9518 C3-H10-H9= 96.6455 C7-H9-H10= 96.6455 H9-H8-H10= 60.0978 C1-C2-H11= 94.7236 C1-C3-H11= 88.444 C2-C3-H11=119.4471 C1-H11-C4=102.5125 C2-H11-C4= 68.7938 C4-C3-H11=119.5785 C5-C2-H11= 85.2785 C5-C3-H11=149.5119 C5-C4-H11=146.2126 C6-C2-H11=114.9831 C6-C3-H11=179.5871 C6-C4-H11=115.9274 C7-C1-H11= 79.7256 C7-C2-H11=144.4574 C7-C3-H11=150.2666 C7-C4-H11= 85.8155 H8-C1-H11=102.891 H8-C2-H11= 94.1997 H9-C1-H11=149.1671 H9-C2-H11=118.5891 C1-H10-H11= 90.5425 H10-C2-H11= 70.5055 C3-H11-H10= 88.9785 C4-H11-H10=122.6316 H8-H10-H11= 94.3154 H9-H10-H11=120.2076 C1-C3-H12=177.8647 C2-C3-H12=146.9474 C2-C4-H12=149.3476 C3-C4-H12=119.7971 C2-C5-H12= 85.5741 C3-H12-C5= 68.2986 C5-C4-H12=120.0719 C6-C3-H12= 86.0153 C6-C4-H12=150.3566 C6-C5-H12=145.2886 C7-C3-H12=116.1272 C7-C4-H12=179.4982 C7-C5-H12=115.3532 H10-C3-H12=158.2534 C1-H11-H12=128.5215 C2-H11-H12= 94.8044 H11-C3-H12= 93.6054 H11-C4-H12= 93.7151 C5-H12-H11= 94.343 H10-H11-H12=147.6292 C2-C4-H13=116.3453 C3-C4-H13=145.8957 C2-C5-H13=179.8692 C3-C5-H13=150.2202 C4-C5-H13=120.2849 C2-C6-H13=116.3453 C3-C6-H13= 86.1621 C4-H13-C6= 67.8997 C6-C5-H13=120.2849 C7-C4-H13= 86.1621 C7-C5-H13=150.2202 C7-C6-H13=145.8957 H11-C4-H13=171.9762 C3-H12-H13= 94.1041 H12-C4-H13= 94.3068 H12-C5-H13= 94.4256 C6-H13-H12= 93.7185 H11-H12-H13=120.1484 C2-C5-H14= 85.5741 C3-C5-H14=115.3532 C4-C5-H14=145.2886 C2-C6-H14=149.3476 C3-C6-H14=179.4982 C4-C6-H14=150.3566 C5-C6-H14=120.0719 C1-C7-H14=177.8647 C2-C7-H14=146.9474 C3-C7-H14=116.1272 C4-C7-H14= 86.0153 C5-H14-C7= 68.2986 C7-C6-H14=119.7971 H9-C7-H14=158.2534 H12-C5-H14=171.1453 C4-H13-H14= 93.7185 H13-C5-H14= 94.4256 H13-C6-H14= 94.3068 C7-H14-H13= 94.1041 H12-H13-H14=119.5372 C1-C2-H15= 94.7236 C3-C1-H15= 79.7256 C3-C2-H15=144.4574 C4-C2-H15=114.9831 C5-C2-H15= 85.2785 C1-H15-C6=102.5125 C2-H15-C6= 68.7938 C3-C6-H15= 85.8155 C4-C6-H15=115.9274 C5-C6-H15=146.2126 C1-C7-H15= 88.444 C2-C7-H15=119.4471 C3-C7-H15=150.2666 C4-C7-H15=179.5871 C5-C7-H15=149.5119 C6-C7-H15=119.5785 H8-C1-H15=102.891 H8-C2-H15= 94.1997 C1-H9-H15= 90.5425 H9-C2-H15= 70.5055 C6-H15-H9=122.6316 C7-H15-H9= 88.9785 H8-H9-H15= 94.3154 H10-C1-H15=149.1671 H10-C2-H15=118.5891 H10-H9-H15=120.2076 H11-C1-H15=103.1049 H11-C2-H15=170.5515 H13-C6-H15=171.9762 C1-H15-H14=128.5215 C2-H15-H14= 94.8044 C5-H14-H15= 94.343 H14-C6-H15= 93.7151 H14-C7-H15= 93.6054 H9-H15-H14=147.6292 H13-H14-H15=120.1484 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033251 2.412994 0.000000 2 6 0 0.000000 0.901140 0.000000 3 6 0 0.005643 0.191098 1.190182 4 6 0 0.010791 -1.191566 1.193908 5 6 0 0.012594 -1.888813 0.000000 6 6 0 0.010791 -1.191566 -1.193908 7 6 0 0.005643 0.191098 -1.190182 8 1 0 -1.059653 2.779868 0.000000 9 1 0 0.460384 2.817769 -0.879598 10 1 0 0.460384 2.817769 0.879598 11 1 0 0.006732 0.725578 2.125960 12 1 0 0.016123 -1.723971 2.129507 13 1 0 0.019908 -2.964930 0.000000 14 1 0 0.016123 -1.723971 -2.129507 15 1 0 0.006732 0.725578 -2.125960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6419447 2.5455631 1.7733099 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.025. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 79 basis functions 129 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9590919593 Hartrees. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 49 30 NBsUse= 79 1.00D-04 NBFU= 49 30 Initial guess read from the checkpoint file: toluene.chk Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5419763. SCF Done: E(RHF) = -268.126874456 A.U. after 1 cycles Convg = 0.3225D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 79 NOA= 25 NOB= 25 NVA= 54 NVB= 54 Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5404780. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. G2DrvN: will do 15 atoms at a time, making 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5404914. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. ********************************************************************** 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") (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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (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 -- -11.17509 -11.16424 -11.16416 -11.16127 -11.16112 Alpha occ. eigenvalues -- -11.16105 -11.15807 -1.16926 -1.05314 -1.02099 Alpha occ. eigenvalues -- -0.93948 -0.82866 -0.80154 -0.69921 -0.63624 Alpha occ. eigenvalues -- -0.62559 -0.58521 -0.57570 -0.56768 -0.53685 Alpha occ. eigenvalues -- -0.49237 -0.47961 -0.47933 -0.33532 -0.32523 Alpha virt. eigenvalues -- 0.15337 0.15419 0.22776 0.25012 0.27295 Alpha virt. eigenvalues -- 0.29831 0.31666 0.31803 0.34376 0.34407 Alpha virt. eigenvalues -- 0.39817 0.46211 0.52361 0.52486 0.54861 Alpha virt. eigenvalues -- 0.55841 0.66252 0.73228 0.73724 0.76207 Alpha virt. eigenvalues -- 0.79978 0.84493 0.86195 0.88793 0.91291 Alpha virt. eigenvalues -- 0.91542 1.03433 1.08071 1.12273 1.14114 Alpha virt. eigenvalues -- 1.14427 1.15731 1.15996 1.16636 1.17519 Alpha virt. eigenvalues -- 1.20157 1.20881 1.21354 1.24058 1.26248 Alpha virt. eigenvalues -- 1.26906 1.26995 1.28235 1.31043 1.32216 Alpha virt. eigenvalues -- 1.35739 1.43978 1.50903 1.51642 1.71490 Alpha virt. eigenvalues -- 1.72221 1.87304 1.93389 2.17879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075921 0.234307 -0.015156 -0.000717 0.000547 -0.000717 2 C 0.234307 5.248133 0.455291 -0.023403 -0.040516 -0.023403 3 C -0.015156 0.455291 4.946638 0.495424 -0.042615 -0.031574 4 C -0.000717 -0.023403 0.495424 4.943213 0.497050 -0.051792 5 C 0.000547 -0.040516 -0.042615 0.497050 4.969139 0.497050 6 C -0.000717 -0.023403 -0.031574 -0.051792 0.497050 4.943213 7 C -0.015156 0.455291 -0.021706 -0.031574 -0.042615 0.495424 8 H 0.391797 -0.027292 -0.003899 0.000050 -0.000003 0.000050 9 H 0.402613 -0.035246 0.002261 -0.000039 -0.000005 0.000327 10 H 0.402613 -0.035246 -0.005469 0.000327 -0.000005 -0.000039 11 H -0.002886 -0.017149 0.398084 -0.013388 0.001446 0.000281 12 H -0.000021 0.001759 -0.016532 0.400071 -0.015737 0.001768 13 H 0.000003 0.000154 0.001626 -0.015041 0.398679 -0.015041 14 H -0.000021 0.001759 0.000085 0.001768 -0.015737 0.400071 15 H -0.002886 -0.017149 0.001199 0.000281 0.001446 -0.013388 7 8 9 10 11 12 1 C -0.015156 0.391797 0.402613 0.402613 -0.002886 -0.000021 2 C 0.455291 -0.027292 -0.035246 -0.035246 -0.017149 0.001759 3 C -0.021706 -0.003899 0.002261 -0.005469 0.398084 -0.016532 4 C -0.031574 0.000050 -0.000039 0.000327 -0.013388 0.400071 5 C -0.042615 -0.000003 -0.000005 -0.000005 0.001446 -0.015737 6 C 0.495424 0.000050 0.000327 -0.000039 0.000281 0.001768 7 C 4.946638 -0.003899 -0.005469 0.002261 0.001199 0.000085 8 H -0.003899 0.495329 -0.027439 -0.027439 0.000148 0.000001 9 H -0.005469 -0.027439 0.495775 -0.026789 0.000013 0.000001 10 H 0.002261 -0.027439 -0.026789 0.495775 0.001998 -0.000007 11 H 0.001199 0.000148 0.000013 0.001998 0.437187 -0.003649 12 H 0.000085 0.000001 0.000001 -0.000007 -0.003649 0.433196 13 H 0.001626 0.000000 0.000000 0.000000 -0.000047 -0.003370 14 H -0.016532 0.000001 -0.000007 0.000001 0.000004 -0.000051 15 H 0.398084 0.000148 0.001998 0.000013 -0.000055 0.000004 13 14 15 1 C 0.000003 -0.000021 -0.002886 2 C 0.000154 0.001759 -0.017149 3 C 0.001626 0.000085 0.001199 4 C -0.015041 0.001768 0.000281 5 C 0.398679 -0.015737 0.001446 6 C -0.015041 0.400071 -0.013388 7 C 0.001626 -0.016532 0.398084 8 H 0.000000 0.000001 0.000148 9 H 0.000000 -0.000007 0.001998 10 H 0.000000 0.000001 0.000013 11 H -0.000047 0.000004 -0.000055 12 H -0.003370 -0.000051 0.000004 13 H 0.432454 -0.003370 -0.000047 14 H -0.003370 0.433196 -0.003649 15 H -0.000047 -0.003649 0.437187 Total atomic charges: 1 1 C -0.470242 2 C -0.177288 3 C -0.163655 4 C -0.202229 5 C -0.208124 6 C -0.202229 7 C -0.163655 8 H 0.202446 9 H 0.192005 10 H 0.192005 11 H 0.196814 12 H 0.202481 13 H 0.202376 14 H 0.202481 15 H 0.196814 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116215 2 C -0.177288 3 C 0.033158 4 C 0.000252 5 C -0.005747 6 C 0.000252 7 C 0.033158 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 711.8669 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0384 Y= 0.3181 Z= 0.0000 Tot= 0.3204 Quadrupole moment (Debye-Ang): XX= -46.7818 YY= -38.7776 ZZ= -39.0440 XY= -0.1431 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.7890 YYY= -4.2986 ZZZ= 0.0000 XYY= -0.0910 XXY= 3.5204 XXZ= 0.0000 XZZ= 0.6360 YZZ= -1.0701 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -55.3732 YYYY= -598.3423 ZZZZ= -274.8780 XXXY= 1.2043 XXXZ= 0.0000 YYYX= 2.3634 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0143 XXZZ= -65.2676 YYZZ= -142.5746 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5550 N-N= 2.709590919593D+02 E-N=-1.163321862149D+03 KE= 2.657427442900D+02 Symmetry A' KE= 1.846704824021D+02 Symmetry A" KE= 8.107226188797D+01 Exact polarizability: 31.040 -0.587 81.068 0.000 0.000 71.686 Approx polarizability: 30.467 -0.389 72.829 0.000 0.000 70.916 Full mass-weighted force constant matrix: Low frequencies --- -3.2657 -2.7492 -1.7579 -0.0008 -0.0005 0.0022 Low frequencies --- 20.8900 240.8873 375.8475 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A" A' A" Frequencies -- 20.7733 240.8873 375.8475 Red. masses -- 1.0360 2.9777 2.5352 Frc consts -- 0.0003 0.1018 0.2110 IR Inten -- 0.2379 2.9067 0.5495 Raman Activ -- 0.7203 3.1677 0.0633 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.21 0.01 0.00 0.00 0.00 0.23 2 6 0.00 0.00 0.01 -0.15 0.00 0.00 0.00 0.00 -0.15 3 6 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 0.06 -0.13 4 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.08 0.01 5 6 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.07 6 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.01 7 6 -0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.06 -0.13 8 1 0.00 0.00 -0.59 0.32 0.32 0.00 0.00 0.00 0.34 9 1 0.50 0.00 0.27 0.34 -0.14 0.00 0.04 0.33 0.41 10 1 -0.50 0.00 0.27 0.34 -0.14 0.00 -0.04 -0.33 0.41 11 1 0.04 0.00 0.00 -0.26 0.00 0.00 0.01 0.15 -0.18 12 1 0.04 -0.01 0.00 0.07 0.00 0.00 -0.01 0.17 0.06 13 1 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.14 14 1 -0.04 0.01 0.00 0.07 0.00 0.00 0.01 -0.17 0.06 15 1 -0.04 0.00 0.00 -0.26 0.00 0.00 -0.01 -0.15 -0.18 4 5 6 A" A' A' Frequencies -- 476.6515 555.7034 582.1930 Red. masses -- 2.7125 2.6238 4.7581 Frc consts -- 0.3631 0.4774 0.9502 IR Inten -- 0.0018 11.9974 1.4054 Raman Activ -- 0.0259 0.7132 7.0675 Depolar -- 0.7500 0.5844 0.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.06 0.00 -0.02 0.38 0.00 2 6 0.00 0.00 0.01 0.26 -0.03 0.00 0.08 0.19 0.00 3 6 0.20 0.00 0.00 -0.03 0.01 0.02 0.00 -0.05 -0.11 4 6 -0.20 0.00 0.00 -0.13 0.02 0.02 -0.04 -0.11 -0.10 5 6 0.00 0.00 0.00 0.19 0.04 0.00 0.05 -0.27 0.00 6 6 0.20 0.00 0.00 -0.13 0.02 -0.02 -0.04 -0.11 0.10 7 6 -0.20 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.05 0.11 8 1 0.00 0.00 -0.01 -0.13 -0.39 0.00 -0.05 0.28 0.00 9 1 0.00 0.00 -0.01 -0.15 0.09 0.00 -0.05 0.41 -0.01 10 1 0.00 0.00 -0.01 -0.15 0.09 0.00 -0.05 0.41 0.01 11 1 0.46 0.00 0.00 -0.29 0.04 0.00 -0.09 -0.23 -0.01 12 1 -0.46 -0.01 0.00 -0.40 0.00 0.01 -0.13 0.02 -0.03 13 1 0.00 0.00 0.00 0.36 0.04 0.00 0.09 -0.27 0.00 14 1 0.46 0.01 0.00 -0.40 0.00 -0.01 -0.13 0.02 0.03 15 1 -0.46 0.00 0.00 -0.29 0.04 0.00 -0.09 -0.23 0.01 7 8 9 A" A' A' Frequencies -- 713.1091 817.3042 858.4124 Red. masses -- 6.3726 1.8520 4.2238 Frc consts -- 1.9093 0.7289 1.8338 IR Inten -- 0.1485 37.4430 3.9581 Raman Activ -- 4.4925 0.2452 14.2129 Depolar -- 0.7500 0.7243 0.1160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 0.00 0.00 -0.02 0.25 0.00 2 6 0.00 0.00 0.14 0.12 0.00 0.00 -0.03 -0.09 0.00 3 6 0.00 0.24 0.20 -0.09 0.00 0.00 0.03 -0.07 0.19 4 6 0.00 0.26 -0.24 0.14 0.00 0.00 0.01 -0.11 0.20 5 6 0.00 0.00 -0.14 -0.09 0.00 0.00 0.04 0.17 0.00 6 6 0.00 -0.26 -0.24 0.14 0.00 0.00 0.01 -0.11 -0.20 7 6 0.00 -0.24 0.20 -0.09 0.00 0.00 0.03 -0.07 -0.19 8 1 0.00 0.00 0.06 -0.03 -0.12 0.00 0.02 0.36 0.00 9 1 0.01 0.01 0.06 -0.03 0.05 0.00 0.04 0.20 0.01 10 1 -0.01 -0.01 0.06 -0.03 0.05 0.00 0.04 0.20 -0.01 11 1 0.00 0.10 0.28 -0.54 0.00 0.00 -0.08 0.03 0.14 12 1 0.00 0.12 -0.32 -0.01 0.00 0.00 -0.22 -0.37 0.06 13 1 0.00 0.00 0.29 -0.56 -0.01 0.00 -0.18 0.16 0.00 14 1 0.00 -0.12 -0.32 -0.01 0.00 0.00 -0.22 -0.37 -0.06 15 1 0.00 -0.10 0.28 -0.54 0.00 0.00 -0.08 0.03 -0.14 10 11 12 A' A" A' Frequencies -- 874.8491 1006.2975 1074.5198 Red. masses -- 1.4276 1.2498 1.3123 Frc consts -- 0.6438 0.7457 0.8927 IR Inten -- 66.4442 0.0054 0.5452 Raman Activ -- 1.1332 2.1308 1.7854 Depolar -- 0.1264 0.7500 0.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 2 6 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.01 -0.03 0.08 0.00 0.00 0.09 -0.01 -0.01 4 6 0.01 0.02 -0.03 0.07 0.00 0.00 -0.02 0.00 0.00 5 6 0.09 -0.02 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 6 6 0.01 0.02 0.03 -0.07 0.00 0.00 -0.02 0.00 0.00 7 6 0.07 0.01 0.03 -0.08 0.00 0.00 0.09 -0.01 0.01 8 1 0.07 0.22 0.00 0.00 0.00 -0.01 0.06 0.31 0.00 9 1 0.09 -0.16 0.01 0.00 -0.02 -0.01 0.11 -0.15 0.02 10 1 0.09 -0.16 -0.01 0.00 0.02 -0.01 0.11 -0.15 -0.02 11 1 -0.15 0.00 -0.02 -0.50 0.00 0.00 -0.49 0.00 -0.01 12 1 -0.54 0.05 -0.01 -0.49 0.00 0.00 0.09 0.00 0.00 13 1 -0.45 -0.02 0.00 0.00 0.00 0.00 0.56 0.02 0.00 14 1 -0.54 0.05 0.01 0.49 0.00 0.00 0.09 0.00 0.00 15 1 -0.15 0.00 0.02 0.50 0.00 0.00 -0.49 0.00 0.01 13 14 15 A" A' A' Frequencies -- 1102.2124 1113.6890 1144.8031 Red. masses -- 1.5356 4.2614 2.7811 Frc consts -- 1.0992 3.1141 2.1474 IR Inten -- 0.0000 0.6412 2.2648 Raman Activ -- 0.6118 31.2363 0.1098 Depolar -- 0.7500 0.1179 0.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.05 0.00 0.01 0.00 0.00 2 6 0.00 0.00 -0.08 0.01 -0.04 0.00 -0.01 -0.01 0.00 3 6 0.00 0.02 0.08 -0.01 -0.18 -0.17 0.01 0.03 0.20 4 6 0.00 -0.02 0.04 0.00 0.01 -0.12 0.00 0.03 -0.20 5 6 0.00 0.00 -0.07 0.01 0.37 0.00 -0.01 -0.02 0.00 6 6 0.00 0.02 0.04 0.00 0.01 0.12 0.00 0.03 0.20 7 6 0.00 -0.02 0.08 -0.01 -0.18 0.17 0.01 0.03 -0.20 8 1 0.00 0.00 0.24 -0.01 0.04 0.00 0.00 -0.02 0.00 9 1 0.03 0.60 0.17 0.00 0.04 -0.01 -0.01 0.01 0.00 10 1 -0.03 -0.60 0.17 0.00 0.04 0.01 -0.01 0.01 0.00 11 1 -0.02 0.07 0.06 0.06 -0.36 -0.08 -0.03 -0.25 0.37 12 1 -0.02 -0.15 -0.02 0.01 -0.22 -0.28 -0.01 -0.27 -0.38 13 1 0.00 0.00 -0.24 -0.06 0.40 0.00 0.04 -0.01 0.00 14 1 0.02 0.15 -0.02 0.01 -0.22 0.28 -0.01 -0.27 0.38 15 1 0.02 -0.07 0.06 0.06 -0.36 0.08 -0.03 -0.25 -0.37 16 17 18 A" A' A" Frequencies -- 1172.7475 1193.4897 1202.5716 Red. masses -- 1.4148 1.4111 1.6404 Frc consts -- 1.1464 1.1843 1.3977 IR Inten -- 0.0039 1.1865 5.7276 Raman Activ -- 0.0023 0.3768 0.9118 Depolar -- 0.7500 0.4683 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.07 2 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 0.02 0.00 0.01 0.00 0.13 0.00 4 6 0.10 0.00 0.00 -0.09 0.00 0.00 0.00 -0.08 0.03 5 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 -0.04 6 6 -0.10 0.00 0.00 -0.09 0.00 0.00 0.00 0.08 0.03 7 6 0.09 0.00 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 8 1 0.00 0.00 0.00 0.05 0.28 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.00 0.11 -0.14 0.03 -0.02 -0.22 -0.05 10 1 0.00 0.00 0.00 0.11 -0.14 -0.03 0.02 0.22 -0.05 11 1 0.48 -0.01 0.00 -0.12 0.00 0.01 0.01 0.46 -0.18 12 1 -0.50 0.00 0.00 0.47 0.00 -0.01 0.00 -0.26 -0.06 13 1 0.00 0.00 0.01 -0.59 -0.01 0.00 0.00 0.00 -0.44 14 1 0.50 0.00 0.00 0.47 0.00 0.01 0.00 0.26 -0.06 15 1 -0.48 0.01 0.00 -0.12 0.00 -0.01 -0.01 -0.46 -0.18 19 20 21 A' A" A' Frequencies -- 1225.4704 1266.5669 1313.6549 Red. masses -- 1.6658 1.7186 1.9120 Frc consts -- 1.4739 1.6243 1.9440 IR Inten -- 8.2940 0.0001 0.2244 Raman Activ -- 0.4481 5.9539 2.1981 Depolar -- 0.2011 0.7500 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 0.00 0.00 -0.05 0.00 -0.08 0.00 2 6 -0.15 -0.01 0.00 0.00 0.00 0.07 -0.01 0.20 0.00 3 6 0.08 0.00 -0.01 0.00 0.05 -0.04 0.00 0.07 -0.04 4 6 -0.05 0.00 0.00 0.00 -0.09 -0.07 0.00 -0.10 0.02 5 6 0.03 0.01 0.00 0.00 0.00 0.15 0.00 0.03 0.00 6 6 -0.05 0.00 0.00 0.00 0.09 -0.07 0.00 -0.10 -0.02 7 6 0.08 0.00 0.01 0.00 -0.05 -0.04 0.00 0.07 0.04 8 1 -0.10 -0.60 0.00 0.00 0.00 0.10 0.00 -0.08 0.00 9 1 -0.23 0.29 -0.06 0.01 0.18 0.05 -0.01 -0.08 0.00 10 1 -0.23 0.29 0.06 -0.01 -0.18 0.05 -0.01 -0.08 0.00 11 1 -0.32 0.00 -0.01 0.00 0.03 -0.03 -0.01 0.22 -0.11 12 1 0.18 0.01 0.01 0.00 -0.35 -0.22 0.00 -0.57 -0.24 13 1 -0.13 0.01 0.00 0.00 0.00 0.71 0.00 0.03 0.00 14 1 0.18 0.01 -0.01 0.00 0.35 -0.22 0.00 -0.57 0.24 15 1 -0.32 0.00 0.01 0.00 -0.03 -0.03 -0.01 0.22 0.11 22 23 24 A' A" A" Frequencies -- 1328.6673 1368.8752 1506.7066 Red. masses -- 1.6625 1.8429 1.3298 Frc consts -- 1.7292 2.0346 1.7787 IR Inten -- 0.2310 0.0116 0.1509 Raman Activ -- 9.4534 0.3424 0.9821 Depolar -- 0.4827 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.20 0.00 0.00 0.00 0.16 0.00 0.00 0.11 3 6 0.00 -0.03 0.02 0.00 0.09 -0.06 0.00 -0.07 0.01 4 6 0.00 -0.01 0.07 0.00 -0.07 -0.05 0.00 -0.01 -0.02 5 6 0.00 0.03 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 6 6 0.00 -0.01 -0.07 0.00 0.07 -0.05 0.00 0.01 -0.02 7 6 0.00 -0.03 -0.02 0.00 -0.09 -0.06 0.00 0.07 0.01 8 1 0.01 -0.07 0.00 0.00 0.00 0.12 0.00 0.00 0.11 9 1 -0.02 -0.09 -0.01 0.02 0.17 0.05 0.04 0.09 0.03 10 1 -0.02 -0.09 0.01 -0.02 -0.17 0.05 -0.04 -0.09 0.03 11 1 -0.01 -0.54 0.32 0.00 -0.18 0.10 0.00 0.49 -0.31 12 1 0.00 0.18 0.18 0.00 0.43 0.23 0.00 0.28 0.14 13 1 0.00 0.03 0.00 0.00 0.00 -0.54 0.00 0.00 0.29 14 1 0.00 0.18 -0.18 0.00 -0.43 0.23 0.00 -0.28 0.14 15 1 -0.01 -0.54 -0.32 0.00 0.18 0.10 0.00 -0.49 -0.31 25 26 27 A' A" A' Frequencies -- 1574.5401 1620.9904 1650.1933 Red. masses -- 1.1988 1.7420 1.0539 Frc consts -- 1.7511 2.6968 1.6908 IR Inten -- 4.3723 2.7941 10.6912 Raman Activ -- 16.5763 5.2321 25.0154 Depolar -- 0.5441 0.7500 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.00 0.00 0.00 -0.06 -0.06 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.12 -0.02 0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.12 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 -0.12 0.01 0.00 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.06 -0.05 0.00 0.00 0.00 8 1 -0.23 -0.56 0.00 0.00 0.00 0.43 -0.13 -0.30 0.00 9 1 0.19 -0.49 -0.15 0.22 -0.06 0.05 0.48 0.24 0.40 10 1 0.19 -0.49 0.15 -0.22 0.06 0.05 0.48 0.24 -0.40 11 1 0.00 -0.02 0.02 -0.01 0.07 -0.14 0.00 0.00 0.00 12 1 0.00 -0.02 -0.01 0.00 -0.30 -0.25 0.00 0.02 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 -0.54 0.00 0.01 0.00 14 1 0.00 -0.02 0.01 0.00 0.30 -0.25 0.00 0.02 -0.01 15 1 0.00 -0.02 -0.02 0.01 -0.07 -0.14 0.00 0.00 0.00 28 29 30 A" A' A" Frequencies -- 1656.0849 1676.2710 1771.0836 Red. masses -- 1.1501 2.0098 4.6741 Frc consts -- 1.8584 3.3273 8.6383 IR Inten -- 20.6633 19.3175 1.1544 Raman Activ -- 15.5057 1.5502 12.1752 Depolar -- 0.7500 0.5657 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.05 0.00 -0.12 0.00 0.00 0.00 -0.27 3 6 0.00 0.03 0.01 0.00 0.06 -0.09 0.00 -0.09 0.17 4 6 0.00 -0.04 0.01 0.00 0.11 0.10 0.00 -0.06 -0.19 5 6 0.00 0.00 -0.06 0.00 -0.10 0.00 0.00 0.00 0.33 6 6 0.00 0.04 0.01 0.00 0.11 -0.10 0.00 0.06 -0.19 7 6 0.00 -0.03 0.01 0.00 0.06 0.09 0.00 0.09 0.17 8 1 0.00 0.00 0.67 0.01 0.05 0.00 0.00 0.00 0.13 9 1 0.37 -0.30 0.05 0.02 0.09 0.05 0.09 -0.18 -0.01 10 1 -0.37 0.30 0.05 0.02 0.09 -0.05 -0.09 0.18 -0.01 11 1 -0.01 -0.08 0.08 0.00 -0.41 0.17 0.00 0.30 -0.04 12 1 0.00 0.06 0.08 0.00 -0.44 -0.20 0.00 0.25 -0.03 13 1 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 -0.51 14 1 0.00 -0.06 0.08 0.00 -0.44 0.20 0.00 -0.25 -0.03 15 1 0.01 0.08 0.08 0.00 -0.41 -0.17 0.00 -0.30 -0.04 31 32 33 A' A' A' Frequencies -- 1796.1084 3172.7301 3222.3090 Red. masses -- 4.9135 1.0415 1.0917 Frc consts -- 9.3392 6.1767 6.6784 IR Inten -- 5.0150 29.9161 26.5419 Raman Activ -- 18.8688 150.7277 88.3511 Depolar -- 0.7176 0.0637 0.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.03 0.05 0.00 0.08 0.02 0.00 2 6 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.27 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.25 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.25 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.27 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.07 0.00 0.78 -0.26 0.00 -0.52 0.19 0.00 9 1 0.03 -0.04 0.01 -0.20 -0.14 0.33 -0.25 -0.21 0.49 10 1 0.03 -0.04 -0.01 -0.20 -0.14 -0.33 -0.25 -0.21 -0.49 11 1 0.00 0.34 -0.27 0.00 0.00 0.01 0.00 0.01 0.01 12 1 0.00 -0.25 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.25 0.23 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.34 0.27 0.00 0.00 -0.01 0.00 0.01 -0.01 34 35 36 A" A' A" Frequencies -- 3247.1844 3334.8858 3335.0011 Red. masses -- 1.1011 1.0885 1.0889 Frc consts -- 6.8408 7.1322 7.1357 IR Inten -- 18.0307 8.2760 5.9867 Raman Activ -- 69.6182 12.9400 107.8294 Depolar -- 0.7500 0.1373 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.03 -0.05 4 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 8 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.33 -0.26 0.56 -0.01 -0.01 0.01 -0.01 -0.01 0.02 10 1 0.33 0.26 0.56 -0.01 -0.01 -0.01 0.01 0.01 0.02 11 1 0.00 -0.01 -0.02 0.00 -0.27 -0.47 0.00 0.32 0.56 12 1 0.00 0.00 0.00 0.00 -0.20 0.35 0.00 0.14 -0.26 13 1 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.20 -0.35 0.00 -0.14 -0.26 15 1 0.00 0.01 -0.02 0.00 -0.27 0.47 0.00 -0.32 0.56 37 38 39 A' A" A' Frequencies -- 3348.1591 3356.6246 3371.1149 Red. masses -- 1.0911 1.0942 1.0989 Frc consts -- 7.2064 7.2634 7.3579 IR Inten -- 8.1137 39.7671 15.9195 Raman Activ -- 121.4418 26.2132 251.5235 Depolar -- 0.5534 0.7500 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 4 6 0.00 -0.02 0.02 0.00 -0.03 0.05 0.00 0.02 -0.04 5 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 -0.02 -0.02 0.00 0.03 0.05 0.00 0.02 0.04 7 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.20 -0.35 0.00 -0.15 -0.25 0.00 0.10 0.16 12 1 0.00 0.16 -0.27 0.00 0.32 -0.56 0.00 -0.24 0.42 13 1 0.00 -0.69 0.00 0.00 0.00 0.01 0.00 -0.67 0.00 14 1 0.00 0.16 0.27 0.00 -0.32 -0.56 0.00 -0.24 -0.42 15 1 0.00 -0.20 0.35 0.00 0.15 -0.25 0.00 0.10 -0.16 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 Molecular mass: 92.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.87928 708.975231017.72465 X -0.01017 0.00000 0.99995 Y 0.99995 0.00000 0.01017 Z 0.00000 1.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.27077 0.12217 0.08510 ROTATIONAL CONSTANTS (GHZ) 5.64194 2.54556 1.77331 Zero-point vibrational energy 362882.9 (Joules/Mol) 86.73111 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 6 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 29.89 346.58 540.76 685.79 799.53 (KELVIN) 837.64 1026.00 1175.91 1235.06 1258.71 1447.83 1545.99 1585.83 1602.34 1647.11 1687.31 1717.16 1730.22 1763.17 1822.30 1890.05 1911.64 1969.49 2167.80 2265.40 2332.23 2374.25 2382.72 2411.77 2548.18 2584.18 4564.82 4636.16 4671.95 4798.13 4798.30 4817.23 4829.41 4850.25 Zero-point correction= 0.138215 (Hartree/Particle) Thermal correction to Energy= 0.143944 Thermal correction to Enthalpy= 0.144888 Thermal correction to Gibbs Free Energy= 0.107348 Sum of electronic and zero-point Energies= -267.988660 Sum of electronic and thermal Energies= -267.982931 Sum of electronic and thermal Enthalpies= -267.981987 Sum of electronic and thermal Free Energies= -268.019527 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 90.326 20.475 79.010 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 39.472 ROTATIONAL 0.889 2.981 26.937 VIBRATIONAL 88.549 14.513 12.601 VIBRATION 1 0.593 1.986 6.559 VIBRATION 2 0.658 1.778 1.796 VIBRATION 3 0.747 1.522 1.056 VIBRATION 4 0.833 1.302 0.719 VIBRATION 5 0.911 1.127 0.532 VIBRATION 6 0.939 1.070 0.481 Q LOG10(Q) LN(Q) TOTAL BOT 0.420577D-49 -49.376154 -113.692797 TOTAL V=0 0.157694D+15 14.197816 32.691680 VIB (BOT) 0.704348D-62 -62.152213 -143.110759 VIB (BOT) 1 0.997143D+01 0.998758 2.299724 VIB (BOT) 2 0.813668D+00 -0.089553 -0.206202 VIB (BOT) 3 0.482456D+00 -0.316543 -0.728866 VIB (BOT) 4 0.351886D+00 -0.453597 -1.044447 VIB (BOT) 5 0.280857D+00 -0.551515 -1.269909 VIB (BOT) 6 0.261165D+00 -0.583085 -1.342603 VIB (V=0) 0.264094D+02 1.421758 3.273718 VIB (V=0) 1 0.104840D+02 1.020525 2.349846 VIB (V=0) 2 0.145502D+01 0.162868 0.375017 VIB (V=0) 3 0.119481D+01 0.077299 0.177989 VIB (V=0) 4 0.111141D+01 0.045875 0.105631 VIB (V=0) 5 0.107348D+01 0.030794 0.070907 VIB (V=0) 6 0.106410D+01 0.026982 0.062128 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.347204D+08 7.540585 17.362839 ROTATIONAL 0.171978D+06 5.235473 12.055122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000004596 -0.000081104 2 6 0.000000000 -0.000148250 0.000039985 3 6 0.000032480 0.000168339 -0.000026147 4 6 0.000050675 -0.000024080 0.000009124 5 6 0.000000000 -0.000169431 0.000040385 6 6 -0.000050675 -0.000024080 0.000009124 7 6 -0.000032480 0.000168339 -0.000026147 8 1 0.000000000 -0.000030940 0.000036320 9 1 0.000006095 0.000008371 0.000003135 10 1 -0.000006095 0.000008371 0.000003135 11 1 -0.000013073 -0.000023579 0.000007387 12 1 -0.000013138 0.000009938 -0.000005540 13 1 0.000000000 0.000075238 -0.000011502 14 1 0.000013138 0.000009938 -0.000005540 15 1 0.000013073 -0.000023579 0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169431 RMS 0.000055297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052247 RMS 0.000020742 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00001 0.02127 0.02223 0.02339 0.02793 Eigenvalues --- 0.03172 0.03336 0.03637 0.03968 0.03979 Eigenvalues --- 0.07130 0.07340 0.12976 0.13874 0.14413 Eigenvalues --- 0.14618 0.14846 0.15388 0.16902 0.17670 Eigenvalues --- 0.21649 0.23527 0.23746 0.24014 0.28987 Eigenvalues --- 0.34409 0.36079 0.36828 0.37780 0.39231 Eigenvalues --- 0.39587 0.39693 0.39700 0.39962 0.46400 Eigenvalues --- 0.47009 0.54332 0.54461 0.582021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 32.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034470 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85768 0.00004 0.00000 0.00017 0.00017 2.85785 R2 2.05980 -0.00004 0.00000 -0.00011 -0.00011 2.05969 R3 2.05382 -0.00001 0.00000 -0.00004 -0.00004 2.05378 R4 2.05382 -0.00001 0.00000 -0.00004 -0.00004 2.05378 R5 2.61898 0.00002 0.00000 0.00002 0.00002 2.61900 R6 2.61898 0.00002 0.00000 0.00002 0.00002 2.61900 R7 2.61289 0.00002 0.00000 0.00003 0.00003 2.61292 R8 2.03648 -0.00001 0.00000 -0.00004 -0.00004 2.03644 R9 2.61273 0.00004 0.00000 0.00007 0.00007 2.61280 R10 2.03427 -0.00001 0.00000 -0.00004 -0.00004 2.03423 R11 2.61273 0.00004 0.00000 0.00007 0.00007 2.61280 R12 2.03361 -0.00001 0.00000 -0.00003 -0.00003 2.03359 R13 2.61289 0.00002 0.00000 0.00003 0.00003 2.61292 R14 2.03427 -0.00001 0.00000 -0.00004 -0.00004 2.03423 R15 2.03648 -0.00001 0.00000 -0.00004 -0.00004 2.03644 A1 1.93607 -0.00004 0.00000 -0.00023 -0.00023 1.93584 A2 1.94159 0.00001 0.00000 0.00001 0.00001 1.94160 A3 1.94159 0.00001 0.00000 0.00001 0.00001 1.94160 A4 1.87794 0.00001 0.00000 0.00007 0.00007 1.87801 A5 1.87794 0.00001 0.00000 0.00007 0.00007 1.87801 A6 1.88599 0.00000 0.00000 0.00008 0.00008 1.88607 A7 2.10865 -0.00001 0.00000 -0.00004 -0.00004 2.10861 A8 2.10865 -0.00001 0.00000 -0.00004 -0.00004 2.10861 A9 2.06576 0.00002 0.00000 0.00007 0.00007 2.06583 A10 2.11140 0.00000 0.00000 -0.00003 -0.00003 2.11138 A11 2.08475 0.00000 0.00000 0.00001 0.00001 2.08475 A12 2.08704 0.00000 0.00000 0.00002 0.00002 2.08705 A13 2.09668 -0.00001 0.00000 -0.00002 -0.00002 2.09666 A14 2.09085 0.00000 0.00000 0.00003 0.00003 2.09089 A15 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A16 2.08444 0.00001 0.00000 0.00003 0.00003 2.08447 A17 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09935 A18 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09935 A19 2.09668 -0.00001 0.00000 -0.00002 -0.00002 2.09666 A20 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A21 2.09085 0.00000 0.00000 0.00003 0.00003 2.09089 A22 2.11140 0.00000 0.00000 -0.00003 -0.00003 2.11138 A23 2.08475 0.00000 0.00000 0.00001 0.00001 2.08475 A24 2.08704 0.00000 0.00000 0.00002 0.00002 2.08705 D1 -1.56242 0.00001 0.00000 0.00039 0.00039 -1.56203 D2 1.56242 -0.00001 0.00000 -0.00039 -0.00039 1.56203 D3 2.63101 0.00002 0.00000 0.00045 0.00045 2.63145 D4 -0.52734 -0.00001 0.00000 -0.00033 -0.00033 -0.52767 D5 0.52734 0.00001 0.00000 0.00033 0.00033 0.52767 D6 -2.63101 -0.00002 0.00000 -0.00045 -0.00045 -2.63145 D7 3.12031 0.00003 0.00000 0.00073 0.00073 3.12105 D8 -0.02204 -0.00001 0.00000 -0.00026 -0.00026 -0.02230 D9 -0.00493 0.00005 0.00000 0.00149 0.00149 -0.00344 D10 3.13591 0.00002 0.00000 0.00049 0.00049 3.13640 D11 -3.12031 -0.00003 0.00000 -0.00073 -0.00073 -3.12105 D12 0.02204 0.00001 0.00000 0.00026 0.00026 0.02230 D13 0.00493 -0.00005 0.00000 -0.00149 -0.00149 0.00344 D14 -3.13591 -0.00002 0.00000 -0.00049 -0.00049 -3.13640 D15 0.00186 -0.00002 0.00000 -0.00047 -0.00047 0.00139 D16 3.14053 -0.00001 0.00000 -0.00021 -0.00021 3.14032 D17 -3.13897 0.00002 0.00000 0.00053 0.00053 -3.13845 D18 -0.00030 0.00003 0.00000 0.00079 0.00079 0.00049 D19 0.00132 -0.00002 0.00000 -0.00058 -0.00058 0.00074 D20 3.13803 0.00004 0.00000 0.00114 0.00114 3.13917 D21 -3.13735 -0.00003 0.00000 -0.00084 -0.00084 -3.13818 D22 -0.00063 0.00003 0.00000 0.00087 0.00087 0.00024 D23 -0.00132 0.00002 0.00000 0.00058 0.00058 -0.00074 D24 3.13735 0.00003 0.00000 0.00084 0.00084 3.13818 D25 -3.13803 -0.00004 0.00000 -0.00114 -0.00114 -3.13917 D26 0.00063 -0.00003 0.00000 -0.00087 -0.00087 -0.00024 D27 -0.00186 0.00002 0.00000 0.00047 0.00047 -0.00139 D28 3.13897 -0.00002 0.00000 -0.00053 -0.00053 3.13845 D29 -3.14053 0.00001 0.00000 0.00021 0.00021 -3.14032 D30 0.00030 -0.00003 0.00000 -0.00079 -0.00079 -0.00049 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001508 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-2.869026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0. ! ! R2 R(1,8) 1.09 -DE/DX = 0. ! ! R3 R(1,9) 1.0868 -DE/DX = 0. ! ! R4 R(1,10) 1.0868 -DE/DX = 0. ! ! R5 R(2,3) 1.3859 -DE/DX = 0. ! ! R6 R(2,7) 1.3859 -DE/DX = 0. ! ! R7 R(3,4) 1.3827 -DE/DX = 0. ! ! R8 R(3,11) 1.0777 -DE/DX = 0. ! ! R9 R(4,5) 1.3826 -DE/DX = 0. ! ! R10 R(4,12) 1.0765 -DE/DX = 0. ! ! R11 R(5,6) 1.3826 -DE/DX = 0. ! ! R12 R(5,13) 1.0761 -DE/DX = 0. ! ! R13 R(6,7) 1.3827 -DE/DX = 0. ! ! R14 R(6,14) 1.0765 -DE/DX = 0. ! ! R15 R(7,15) 1.0777 -DE/DX = 0. ! ! A1 A(2,1,8) 110.9287 -DE/DX = 0. ! ! A2 A(2,1,9) 111.2451 -DE/DX = 0. ! ! A3 A(2,1,10) 111.2451 -DE/DX = 0. ! ! A4 A(8,1,9) 107.5982 -DE/DX = 0. ! ! A5 A(8,1,10) 107.5982 -DE/DX = 0. ! ! A6 A(9,1,10) 108.0591 -DE/DX = 0. ! ! A7 A(1,2,3) 120.817 -DE/DX = 0. ! ! A8 A(1,2,7) 120.817 -DE/DX = 0. ! ! A9 A(3,2,7) 118.3593 -DE/DX = 0. ! ! A10 A(2,3,4) 120.9744 -DE/DX = 0. ! ! A11 A(2,3,11) 119.4471 -DE/DX = 0. ! ! A12 A(4,3,11) 119.5785 -DE/DX = 0. ! ! A13 A(3,4,5) 120.1308 -DE/DX = 0. ! ! A14 A(3,4,12) 119.7971 -DE/DX = 0. ! ! A15 A(5,4,12) 120.0719 -DE/DX = 0. ! ! A16 A(4,5,6) 119.4296 -DE/DX = 0. ! ! A17 A(4,5,13) 120.2849 -DE/DX = 0. ! ! A18 A(6,5,13) 120.2849 -DE/DX = 0. ! ! A19 A(5,6,7) 120.1308 -DE/DX = 0. ! ! A20 A(5,6,14) 120.0719 -DE/DX = 0. ! ! A21 A(7,6,14) 119.7971 -DE/DX = 0. ! ! A22 A(2,7,6) 120.9744 -DE/DX = 0. ! ! A23 A(2,7,15) 119.4471 -DE/DX = 0. ! ! A24 A(6,7,15) 119.5785 -DE/DX = 0. ! ! D1 D(8,1,2,3) -89.52 -DE/DX = 0. ! ! D2 D(8,1,2,7) 89.52 -DE/DX = 0. ! ! D3 D(9,1,2,3) 150.7455 -DE/DX = 0. ! ! D4 D(9,1,2,7) -30.2145 -DE/DX = 0. ! ! D5 D(10,1,2,3) 30.2145 -DE/DX = 0. ! ! D6 D(10,1,2,7) -150.7455 -DE/DX = 0. ! ! D7 D(1,2,3,4) 178.7809 -DE/DX = 0. ! ! D8 D(1,2,3,11) -1.2627 -DE/DX = 0. ! ! D9 D(7,2,3,4) -0.2822 -DE/DX = 0.0001 ! ! D10 D(7,2,3,11) 179.6742 -DE/DX = 0. ! ! D11 D(1,2,7,6) -178.7809 -DE/DX = 0. ! ! D12 D(1,2,7,15) 1.2627 -DE/DX = 0. ! ! D13 D(3,2,7,6) 0.2822 -DE/DX = -0.0001 ! ! D14 D(3,2,7,15) -179.6742 -DE/DX = 0. ! ! D15 D(2,3,4,5) 0.1066 -DE/DX = 0. ! ! D16 D(2,3,4,12) 179.9392 -DE/DX = 0. ! ! D17 D(11,3,4,5) -179.8498 -DE/DX = 0. ! ! D18 D(11,3,4,12) -0.0172 -DE/DX = 0. ! ! D19 D(3,4,5,6) 0.0754 -DE/DX = 0. ! ! D20 D(3,4,5,13) 179.796 -DE/DX = 0. ! ! D21 D(12,4,5,6) -179.7567 -DE/DX = 0. ! ! D22 D(12,4,5,13) -0.0362 -DE/DX = 0. ! ! D23 D(4,5,6,7) -0.0754 -DE/DX = 0. ! ! D24 D(4,5,6,14) 179.7567 -DE/DX = 0. ! ! D25 D(13,5,6,7) -179.796 -DE/DX = 0. ! ! D26 D(13,5,6,14) 0.0362 -DE/DX = 0. ! ! D27 D(5,6,7,2) -0.1066 -DE/DX = 0. ! ! D28 D(5,6,7,15) 179.8498 -DE/DX = 0. ! ! D29 D(14,6,7,2) -179.9392 -DE/DX = 0. ! ! D30 D(14,6,7,15) 0.0172 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-PQS700H\Freq\RHF\MIDIx\C7H8\GIESEN\07-May-2001\0\\#N GEOM=ALL CHECK GUESS=TCHECK RHF/MIDIX FREQ\\toluene\\0,1\C,0.,0.0040389509,-2.4 132192281\C,0.,-0.0109084058,-0.9010738068\C,1.1901824477,-0.007955756 8,-0.1910161876\C,1.1939075502,0.003633523,1.1916095285\C,0.,0.0102715 195,1.8888268808\C,-1.1939075502,0.003633523,1.1916095285\C,-1.1901824 477,-0.0079557568,-0.1910161876\H,0.,1.0259250384,-2.7924912532\H,-0.8 795975877,-0.4944593846,-2.8119898424\H,0.8795975877,-0.4944593846,-2. 8119898424\H,2.1259597175,-0.0155148068,-0.7254432177\H,2.1295071741,0 .0047468384,1.7240401758\H,0.,0.0159840858,2.9649538553\H,-2.129507174 1,0.0047468384,1.7240401758\H,-2.1259597175,-0.0155148068,-0.725443217 7\\Version=x86-Linux-G98RevA.7\State=1-A'\HF=-268.1268745\RMSD=3.225e- 09\RMSF=5.530e-05\Dipole=0.,0.0135883,-0.1253193\DipoleDeriv=0.1137954 ,0.,0.,0.,0.1363771,0.0900106,0.,-0.0029979,0.0145813,-0.1236671,0.,0. ,0.,-0.080743,-0.0548883,0.,-0.0176799,0.2805363,0.0772065,0.0032381,- 0.123989,0.0003772,-0.1662385,0.0026339,-0.09719,0.0038822,-0.1638529, 0.1116402,-0.0049422,0.1040045,-0.0007608,-0.149771,0.0047251,0.072923 8,-0.0008242,-0.0128042,-0.1679361,0.,0.,0.,-0.1742136,0.002183,0.,0.0 051088,0.0987095,0.1116402,0.0049422,-0.1040044,0.0007608,-0.149771,0. 0047251,-0.0729239,-0.0008242,-0.0128042,0.0772065,-0.0032381,0.123989 1,-0.0003772,-0.1662385,0.0026339,0.09719,0.0038822,-0.1638529,0.09527 94,0.,0.,0.,-0.1140148,0.0912584,0.,0.0461527,-0.0412511,-0.0658044,-0 .0924381,-0.1021261,-0.0786311,0.0438111,-0.0635362,-0.0162651,-0.0123 366,0.0071248,-0.0658044,0.0924381,0.1021261,0.0786311,0.0438111,-0.06 35362,0.016265,-0.0123366,0.0071248,-0.0584717,0.0005479,0.083677,0.00 33233,0.1511298,-0.0045946,0.1005792,-0.0037674,0.0259866,-0.0659052,0 .0000289,-0.0918875,0.0014821,0.1563224,-0.0026395,-0.0850749,-0.00128 ,0.026919,0.0851977,0.,0.,0.,0.1620868,-0.0017412,0.,-0.0019318,-0.119 3228,-0.0659052,-0.0000289,0.0918875,-0.0014821,0.1563224,-0.0026395,0 .0850749,-0.00128,0.0269191,-0.0584717,-0.0005479,-0.083677,-0.0033233 ,0.1511298,-0.0045946,-0.1005792,-0.0037674,0.0259866\Polar=71.6864834 ,0.,31.0329873,0.0000002,0.0183937,81.0751434\PolarDeriv=-0.0000005,3. 0878023,0.,4.5552729,0.,-0.000003,3.0056553,0.,-3.3931384,-0.0000007,6 .4126361,-1.5957136,1.4834691,0.0000001,2.4434142,-0.0000015,-0.848382 5,2.1249869,0.0000045,-0.6482663,0.0000001,1.7581226,0.,0.0000004,-0.6 734229,-0.0000002,0.1291964,0.0000009,-3.3537733,-1.0635542,-1.4693223 ,0.0000002,0.1555621,0.0000015,0.4682564,-7.4321183,0.0710192,0.042043 ,0.1613209,-0.1810294,-0.0995149,4.2055056,0.1206894,2.4596803,-0.1082 834,-0.2599646,-0.8851493,0.1499916,-1.957192,-0.0042368,0.0058331,-1. 5657309,-0.1227021,3.3547768,-0.0110445,0.1049371,-0.0941079,-0.598291 3,-0.0312351,2.9621079,0.1123308,2.8244395,0.0550678,0.0021673,1.44029 86,0.0614296,1.8518919,-0.1519164,0.0221859,0.1393004,0.1135754,-2.674 3967,0.0000002,-0.1696243,0.,-0.3926781,0.,0.0000045,0.0315649,0.00000 05,-0.0078806,0.,3.9853461,0.1211996,1.7249479,0.0000002,-0.0052174,-0 .0000002,-0.0779039,2.4984118,0.0110421,0.1049372,0.0941079,-0.598291, 0.0312351,-2.9621109,0.1123315,-2.8244397,0.0550678,-0.0021676,1.44029 85,0.0614291,1.8518874,0.1519162,0.0221858,-0.1392976,0.1135754,-2.674 3997,-0.0710205,0.0420429,-0.1613209,-0.1810268,0.099515,-4.2055057,0. 1206892,-2.4596799,-0.1082832,0.2599646,-0.8851496,0.1499911,-1.957192 3,0.0042368,0.0058331,1.5657279,-0.122702,3.3547797,0.,1.5891112,0.,-2 .2719807,0.,0.0000004,-0.2672678,0.,7.4312171,0.0000001,-4.3698897,4.0 323653,-0.226547,-0.0000002,-1.4464106,0.0000003,3.7290016,-5.144196,- 4.3642874,-2.0934179,-0.6346961,-2.8771338,-0.7639494,-2.6394861,-1.19 3764,-2.1108968,-2.066049,-0.7302429,-2.572934,-0.8115795,-1.0301466,- 0.4615943,-0.5650473,-2.7950044,-1.6249895,-3.4100482,4.3642875,-2.093 4179,0.634696,-2.8771335,0.7639494,2.6394869,-1.1937636,2.1108967,-2.0 66049,0.7302428,-2.5729339,-0.8115795,-1.0301463,0.4615941,-0.5650473, 2.7950045,-1.6249895,-3.4100481,7.609119,0.0006691,0.0775723,-3.116940 1,0.0130461,1.4820311,-0.0415034,1.0431465,0.0329438,-0.0095253,-0.542 1831,-0.1013998,-2.5796862,-0.006139,-0.1065803,2.6441678,-0.0386217,- 2.2255536,7.9876452,0.0121622,0.0984279,4.0632288,0.0104122,2.0497937, -0.0392073,1.0527139,-0.007506,0.0073887,0.6634552,-0.0394794,2.931061 6,0.0057301,0.0206545,3.2640624,0.0097554,2.9561365,0.0000004,0.008190 2,0.,1.7715925,0.,-0.000001,-0.0136203,-0.0000001,0.0282591,0.,1.11870 6,-0.0122216,0.0555978,0.,0.0985597,0.0000002,0.0549934,11.9510861,-7. 9876451,0.0121622,-0.0984279,4.0632287,-0.0104122,-2.0497938,-0.039207 3,-1.052714,-0.0075061,-0.0073886,0.6634554,-0.0394795,2.9310615,-0.00 57301,0.0206545,-3.2640618,0.0097554,2.9561362,-7.6091182,0.0006691,-0 .0775723,-3.1169402,-0.013046,-1.4820314,-0.0415035,-1.0431468,0.03294 37,0.0095255,-0.5421828,-0.1013997,-2.5796844,0.006139,-0.1065803,-2.6 441681,-0.0386218,-2.2255531\HyperPolar=-0.0000082,-17.4034874,-0.0000 016,21.6857587,-16.7061896,-0.0000002,-26.282906,0.0000116,0.1251845,5 6.1628715\PG=CS [SG(C3H2),X(C4H6)]\NImag=0\\0.65373072,0.,0.60552319,0 .,0.01092532,0.52360904,-0.10939408,0.,0.,0.74817795,0.,-0.09662072,0. 00073161,0.,0.24843483,0.,-0.00242137,-0.21198636,0.,-0.00146964,0.733 32208,0.00446972,0.00027927,-0.00206969,-0.29731506,-0.00036608,-0.123 72654,0.81193439,0.00095601,0.00894522,0.00032691,0.00194571,-0.103225 76,-0.00045142,-0.00291830,0.19739712,-0.03639408,-0.00079547,-0.02448 284,-0.03183754,-0.00044316,-0.21045499,-0.04874367,0.00410691,0.78420 642,-0.00569429,-0.00065483,-0.00068854,0.05514851,0.00048037,-0.04098 168,-0.16662389,-0.00054706,-0.04225855,0.82793049,0.00120875,0.008163 86,-0.00057316,-0.00092468,0.01274760,0.00005946,0.00031161,-0.0943036 7,-0.00186209,-0.00101947,0.19590601,-0.00152936,-0.00113928,0.0019963 8,-0.11213872,-0.00040858,-0.03188821,0.04280211,-0.00148247,-0.363230 33,0.04429795,0.00418836,0.77097645,-0.00004839,0.,0.,-0.11224855,0.,0 .,0.05331116,0.00160415,0.10939731,-0.31175642,0.00076384,0.04316880,0 .74237749,0.,-0.00078085,-0.00009993,0.,-0.01030755,0.00038406,0.00022 610,0.01391603,-0.00060456,0.00109348,-0.09421856,-0.00064725,0.,0.192 27359,0.,0.00115400,-0.00062341,0.,-0.00051833,0.00191302,0.04014094,- 0.00041166,-0.03432523,0.12717155,-0.00092118,-0.21622097,0.,0.0043400 8,0.85590791,-0.00569429,0.00065483,0.00068854,0.05514852,-0.00048037, 0.04098168,-0.02833601,-0.00074543,-0.04653904,-0.07855417,0.00034214, 0.03462062,-0.31175642,-0.00109348,-0.12717155,0.82793049,-0.00120875, 0.00816386,-0.00057316,0.00092468,0.01274759,0.00005945,-0.00046417,-0 .00939991,-0.00061141,-0.00034214,0.01336358,0.00058019,-0.00076384,-0 .09421856,-0.00092118,0.00101947,0.19590601,0.00152936,-0.00113928,0.0 0199638,0.11213871,-0.00040858,-0.03188821,-0.04522289,-0.00126489,-0. 08147226,-0.03462062,0.00058019,0.09640445,-0.04316881,-0.00064725,-0. 21622097,-0.04429795,0.00418836,0.77097645,0.00446972,-0.00027928,0.00 206969,-0.29731505,0.00036608,0.12372654,-0.07826887,-0.00065455,-0.03 326478,-0.02833601,0.00046417,0.04522289,0.05331116,-0.00022610,-0.040 14094,-0.16662389,-0.00031161,-0.04280211,0.81193439,-0.00095601,0.008 94522,0.00032691,-0.00194570,-0.10322576,-0.00045141,0.00065455,0.0158 4832,0.00151301,0.00074543,-0.00939991,-0.00126489,-0.00160415,0.01391 603,-0.00041166,0.00054706,-0.09430367,-0.00148247,0.00291830,0.197397 12,0.03639408,-0.00079547,-0.02448284,0.03183754,-0.00044316,-0.210455 00,0.03326478,0.00151301,0.09458648,0.04653904,-0.00061141,-0.08147226 ,-0.10939731,-0.00060456,-0.03432523,0.04225855,-0.00186209,-0.3632303 3,0.04874367,0.00410691,0.78420642,-0.05824802,0.,0.,0.00184872,0.,0., -0.00038772,-0.00050290,-0.00192344,-0.00069311,-0.00039026,0.00128257 ,0.00135517,0.,0.,-0.00069311,0.00039026,-0.00128257,-0.00038772,0.000 50290,0.00192344,0.05585801,0.,-0.29672342,0.08417375,0.,0.00471897,-0 .00048200,-0.00024993,0.00029347,-0.00000308,0.00010093,0.00010198,0.0 0036416,0.,-0.00005896,-0.00025841,-0.00010093,0.00010198,0.00036416,0 .00024993,0.00029347,-0.00000308,0.,0.32698168,0.,0.08554595,-0.085139 95,0.,0.03868275,-0.01922843,0.00120378,-0.00102872,-0.00063990,0.0003 4743,-0.00176291,-0.00018062,0.,0.00023843,-0.00054010,-0.00034743,-0. 00176291,-0.00018062,-0.00120378,-0.00102872,-0.00063990,0.,-0.0951724 5,0.09631310,-0.24290302,-0.10389966,-0.08083635,0.00062463,0.00196113 ,0.00187558,0.00020030,-0.00064024,-0.00044875,-0.00013241,-0.00002426 ,0.00038022,0.00044267,0.00002607,0.00013128,0.00018240,0.00060592,-0. 00070691,0.00054511,0.00049127,0.00190156,0.00083960,0.00006615,0.0005 0243,0.26427027,-0.10422454,-0.11758831,-0.04835856,0.00250215,0.00136 319,0.00329360,-0.00012979,0.00051696,-0.00010996,-0.00018283,0.000030 13,0.00099192,0.00061572,0.00001797,-0.00019309,-0.00003308,-0.0000869 1,-0.00034011,-0.00027615,0.00053535,0.00035819,-0.03212770,-0.0174936 3,-0.01297835,0.11788326,0.12266681,-0.07591106,-0.04564485,-0.0919329 2,-0.03428323,-0.01791973,-0.01671868,0.00236989,-0.00057217,-0.006625 21,-0.00152384,0.00103588,0.00000323,0.00030495,-0.00017151,-0.0000223 4,-0.00023156,0.00054513,-0.00002750,-0.00207861,0.00084987,0.00226246 ,0.01058637,0.00529569,0.00515780,0.08822682,0.05008540,0.10289470,-0. 24290302,0.10389966,0.08083635,0.00062463,-0.00196113,-0.00187558,0.00 054511,-0.00049127,-0.00190156,0.00018240,-0.00060592,0.00070691,0.000 44267,-0.00002607,-0.00013127,-0.00013241,0.00002426,-0.00038022,0.000 20030,0.00064024,0.00044875,0.00083960,-0.00006615,-0.00050243,-0.0251 4147,0.01563623,0.01116383,0.26427027,0.10422454,-0.11758831,-0.048358 56,-0.00250215,0.00136319,0.00329360,0.00027615,0.00053535,0.00035819, 0.00003308,-0.00008691,-0.00034011,-0.00061572,0.00001797,-0.00019309, 0.00018283,0.00003013,0.00099192,0.00012979,0.00051696,-0.00010996,0.0 3212770,-0.01749363,-0.01297835,-0.01563623,0.00995225,0.00748145,-0.1 1788326,0.12266681,0.07591106,-0.04564485,-0.09193292,0.03428323,-0.01 791973,-0.01671868,0.00207861,0.00084987,0.00226246,0.00023156,0.00054 513,-0.00002750,-0.00030495,-0.00017151,-0.00002234,0.00152384,0.00103 588,0.00000323,-0.00236989,-0.00057217,-0.00662521,-0.01058637,0.00529 569,0.00515779,-0.01116383,0.00748145,0.00538103,-0.08822682,0.0500854 0,0.10289470,0.00108068,0.00067337,0.00153119,-0.02374160,0.00020786,0 .01958928,-0.29638362,0.00202383,0.12591783,0.00498098,-0.00007214,-0. 00210845,0.00183288,0.00004465,-0.00109386,0.00032313,-0.00000268,-0.0 0105848,-0.00324181,0.00005155,-0.00427493,-0.00014554,-0.00004049,-0. 00044444,0.00048588,-0.00013596,-0.00000283,0.00052423,-0.00043466,-0. 00125549,0.31438901,-0.00094867,-0.00451133,0.00054548,-0.00005697,0.0 0726962,-0.00057716,0.00228202,-0.05361432,-0.00139043,0.00029434,0.00 694411,-0.00012670,0.00003023,0.00886815,-0.00014834,-0.00004352,-0.00 082906,-0.00004614,-0.00020494,0.00829788,0.00004192,0.00037068,-0.000 34017,0.00095355,-0.00007003,0.00001595,-0.00041346,0.00058923,0.00014 903,-0.00050343,-0.00226100,0.03435008,-0.00092189,0.00012734,0.001617 56,-0.01720891,0.00006062,0.01272746,0.12716088,-0.00137151,-0.1466008 2,0.03548054,-0.00014859,-0.01261303,-0.00167093,-0.00012520,-0.006275 35,-0.00088835,0.00001003,-0.00068212,-0.00425122,-0.00011961,-0.00143 619,-0.00009997,0.00012981,0.00011797,0.00014277,0.00005191,0.00011812 ,-0.00018651,-0.00027522,-0.00001530,-0.13795629,0.00158156,0.15181801 ,-0.00004419,0.00002005,0.00013366,0.00176787,0.00000707,0.00117674,0. 00503706,-0.00000009,0.00226857,-0.30026662,-0.00018389,-0.12793644,-0 .02185335,-0.00004974,-0.01940977,-0.00328015,0.00005557,0.00437396,0. 00050711,0.00001509,0.00097872,-0.00002088,0.00000458,-0.00007590,-0.0 0000714,0.00000756,-0.00001856,0.00002070,-0.00000483,-0.00005373,0.00 118465,-0.00002344,-0.00038998,0.31680295,-0.00007976,-0.00016313,0.00 009248,-0.00011080,0.00912467,-0.00026584,-0.00015992,0.00702272,-0.00 011261,-0.00010015,-0.05383699,-0.00038669,0.00010367,0.00714364,0.000 12905,0.00005671,0.00881077,-0.00003905,0.00003196,-0.00092130,-0.0000 6894,0.00006042,0.00001627,0.00006669,-0.00000586,-0.00007321,0.000036 23,0.00003455,-0.00001737,-0.00003411,-0.00003661,-0.00532531,0.000060 98,0.00019259,0.03472189,-0.00148771,-0.00013141,-0.00013772,0.0016702 7,-0.00000563,-0.00612222,-0.03546932,-0.00004262,-0.01189342,-0.12779 601,-0.00036053,-0.14832473,0.01796169,0.00000214,0.01549190,0.0040490 5,-0.00007657,-0.00147153,0.00098249,-0.00001139,-0.00079459,-0.000005 26,0.00006826,-0.00013939,-0.00006388,0.00002341,-0.00048986,0.0000863 1,-0.00003886,0.00002464,0.00038324,0.00004412,0.00139908,0.13956277,0 .00046730,0.15083475,0.00014199,0.,0.,-0.00135276,0.,0.,-0.00544788,0. 00003679,0.00243146,0.00677156,0.00018301,0.03454636,-0.07538959,0.,0. ,0.00677156,-0.00018301,-0.03454636,-0.00544789,-0.00003679,-0.0024314 7,0.00000144,0.,0.,0.00004825,0.00002564,0.00008862,0.00004825,-0.0000 2564,-0.00008862,0.00001167,0.00002196,0.00150463,0.00135137,-0.000012 45,-0.00060261,0.07112900,0.,-0.00109083,0.00020296,0.,-0.00078417,-0. 00012832,0.00008549,0.00869187,-0.00001832,0.00011206,0.00660706,-0.00 024348,0.,-0.05258068,-0.00162691,-0.00011206,0.00660705,-0.00024348,- 0.00008550,0.00869187,-0.00001832,0.,-0.00007412,0.00020478,-0.0001337 3,0.00001178,-0.00007040,0.00013373,0.00001178,-0.00007040,0.00000783, 0.00001675,-0.00003662,-0.00002034,-0.00521803,0.00004432,0.,0.0343109 5,0.,-0.00003655,0.00001975,0.,0.00000655,0.00089297,0.00294240,-0.000 04027,0.00090042,-0.00303812,-0.00010263,-0.01326919,0.,-0.00176988,-0 .37395345,0.00303812,-0.00010263,-0.01326919,-0.00294240,-0.00004027,0 .00090042,0.,0.00002944,-0.00003633,-0.00004113,0.00000827,-0.00001017 ,0.00004113,0.00000827,-0.00001017,-0.00012724,-0.00001165,-0.00077281 ,0.00030459,0.00003326,0.00117511,0.,0.00199648,0.39703034,-0.00004419 ,-0.00002005,-0.00013366,0.00176787,-0.00000707,-0.00117674,0.00050711 ,-0.00001509,-0.00097872,-0.00328015,-0.00005557,-0.00437396,-0.021853 35,0.00004974,0.01940977,-0.30026662,0.00018389,0.12793644,0.00503706, 0.00000009,-0.00226857,-0.00002088,-0.00000458,0.00007590,0.00002070,0 .00000483,0.00005373,-0.00000714,-0.00000756,0.00001856,-0.00004492,0. 00000542,0.00008997,-0.00115444,0.00001476,0.00082467,0.00135137,0.000 02034,-0.00030459,0.31680295,0.00007976,-0.00016313,0.00009248,0.00011 080,0.00912467,-0.00026584,-0.00003196,-0.00092130,-0.00006894,-0.0000 5671,0.00881077,-0.00003905,-0.00010367,0.00714364,0.00012905,0.000100 15,-0.05383699,-0.00038669,0.00015992,0.00702272,-0.00011261,-0.000060 42,0.00001627,0.00006669,-0.00003455,-0.00001737,-0.00003411,0.0000058 6,-0.00007321,0.00003623,-0.00001088,-0.00121758,0.00000978,-0.0000147 6,-0.00006705,0.00001147,0.00001245,-0.00521802,0.00003326,-0.00019259 ,0.03472189,0.00148771,-0.00013141,-0.00013772,-0.00167027,-0.00000563 ,-0.00612222,-0.00098249,-0.00001139,-0.00079459,-0.00404905,-0.000076 57,-0.00147153,-0.01796169,0.00000214,0.01549190,0.12779601,-0.0003605 3,-0.14832473,0.03546932,-0.00004262,-0.01189342,0.00000526,0.00006826 ,-0.00013939,-0.00008631,-0.00003886,0.00002464,0.00006388,0.00002341, -0.00048986,0.00009571,0.00000598,0.00002247,-0.00082467,0.00001147,0. 00042549,0.00060261,0.00004432,0.00117511,-0.13956277,0.00046730,0.150 83475,0.00108068,-0.00067337,-0.00153119,-0.02374160,-0.00020786,-0.01 958927,-0.00324181,-0.00005155,0.00427493,0.00032313,0.00000268,0.0010 5848,0.00183288,-0.00004465,0.00109386,0.00498098,0.00007214,0.0021084 5,-0.29638362,-0.00202383,-0.12591783,-0.00014554,0.00004049,0.0004444 4,0.00052423,0.00043466,0.00125549,0.00048588,0.00013596,0.00000283,-0 .00125561,0.00001468,-0.00080475,-0.00004492,0.00001088,-0.00009571,0. 00001167,-0.00000783,0.00012725,0.00118465,0.00003661,-0.00038324,0.31 438901,0.00094867,-0.00451133,0.00054548,0.00005697,0.00726962,-0.0005 7716,0.00020494,0.00829788,0.00004192,0.00004352,-0.00082906,-0.000046 14,-0.00003023,0.00886815,-0.00014834,-0.00029434,0.00694411,-0.000126 70,-0.00228202,-0.05361432,-0.00139043,-0.00037068,-0.00034017,0.00095 355,-0.00058923,0.00014903,-0.00050343,0.00007003,0.00001595,-0.000413 46,-0.00001468,-0.00007382,0.00004471,-0.00000542,-0.00121758,0.000005 98,-0.00002196,0.00001675,-0.00001165,0.00002344,-0.00532531,0.0000441 2,0.00226100,0.03435008,0.00092189,0.00012734,0.00161756,0.01720891,0. 00006062,0.01272746,0.00425122,-0.00011961,-0.00143619,0.00088835,0.00 001003,-0.00068212,0.00167093,-0.00012520,-0.00627535,-0.03548054,-0.0 0014859,-0.01261303,-0.12716088,-0.00137151,-0.14660082,0.00009997,0.0 0012981,0.00011797,0.00018651,-0.00027522,-0.00001530,-0.00014277,0.00 005191,0.00011812,0.00080475,0.00004471,0.00057495,-0.00008997,0.00000 978,0.00002247,-0.00150463,-0.00003662,-0.00077281,0.00038998,0.000060 98,0.00139908,0.13795629,0.00158156,0.15181801\\0.,0.00000460,0.000081 10,0.,0.00014825,-0.00003998,-0.00003248,-0.00016834,0.00002615,-0.000 05068,0.00002408,-0.00000912,0.,0.00016943,-0.00004038,0.00005068,0.00 002408,-0.00000912,0.00003248,-0.00016834,0.00002615,0.,0.00003094,-0. 00003632,-0.00000610,-0.00000837,-0.00000313,0.00000610,-0.00000837,-0 .00000313,0.00001307,0.00002358,-0.00000739,0.00001314,-0.00000994,0.0 0000554,0.,-0.00007524,0.00001150,-0.00001314,-0.00000994,0.00000554,- 0.00001307,0.00002358,-0.00000739\\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 2 minutes 32.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. dbdone=yes