Entering Link 1 = C:\G09W\l1.exe PID= 4912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\cyclohexadien e_optim_freq.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- cyclohexadiene optim freq ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.42769 -1.52583 0. C -0.91259 -1.52583 0. C -0.36066 -0.11475 0. C -0.91032 0.68978 1.16066 C -2.42544 0.69044 1.16017 C -2.97824 -0.72018 1.15888 H 0.75794 -0.14875 0.06271 H -0.53778 0.25494 2.12527 H -0.5343 1.74392 1.09867 H -0.62927 0.39088 -0.96455 H -0.30932 -2.40956 0. H -3.03136 -2.03012 -0.72538 H -3.66873 -1.09873 1.88332 H -3.02823 1.5745 1.16068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,11) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(3,10) 1.1217 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,8) 1.1218 estimate D2E/DX2 ! ! R11 R(4,9) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,12) 124.3453 estimate D2E/DX2 ! ! A3 A(6,1,12) 124.3453 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,11) 124.3187 estimate D2E/DX2 ! ! A6 A(3,2,11) 124.3187 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A9 A(2,3,10) 109.4252 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A11 A(4,3,10) 109.4158 estimate D2E/DX2 ! ! A12 A(7,3,10) 107.5042 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,8) 109.4111 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.5868 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,9) 109.5746 estimate D2E/DX2 ! ! A18 A(8,4,9) 107.5 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,14) 124.3128 estimate D2E/DX2 ! ! A21 A(6,5,14) 124.3128 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 124.3519 estimate D2E/DX2 ! ! A24 A(5,6,13) 124.3519 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 124.8072 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 124.8072 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -55.1928 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -124.9177 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -124.9177 estimate D2E/DX2 ! ! D8 D(12,1,6,13) 55.0823 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -65.7573 estimate D2E/DX2 ! ! D12 D(11,2,3,4) -124.7429 estimate D2E/DX2 ! ! D13 D(11,2,3,7) -3.4047 estimate D2E/DX2 ! ! D14 D(11,2,3,10) 114.2427 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D16 D(2,3,4,8) 65.7936 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -176.5742 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D19 D(7,3,4,8) -55.5468 estimate D2E/DX2 ! ! D20 D(7,3,4,9) 62.0853 estimate D2E/DX2 ! ! D21 D(10,3,4,5) 65.7833 estimate D2E/DX2 ! ! D22 D(10,3,4,8) -173.1864 estimate D2E/DX2 ! ! D23 D(10,3,4,9) -55.5543 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D25 D(3,4,5,14) -124.7619 estimate D2E/DX2 ! ! D26 D(8,4,5,6) -65.785 estimate D2E/DX2 ! ! D27 D(8,4,5,14) 114.215 estimate D2E/DX2 ! ! D28 D(9,4,5,6) 176.5828 estimate D2E/DX2 ! ! D29 D(9,4,5,14) -3.4172 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 124.8473 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 124.8473 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -55.1527 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427693 -1.525832 0.000000 2 6 0 -0.912587 -1.525832 0.000000 3 6 0 -0.360656 -0.114754 0.000000 4 6 0 -0.910319 0.689783 1.160661 5 6 0 -2.425444 0.690444 1.160172 6 6 0 -2.978244 -0.720177 1.158876 7 1 0 0.757943 -0.148745 0.062714 8 1 0 -0.537784 0.254938 2.125272 9 1 0 -0.534296 1.743920 1.098666 10 1 0 -0.629274 0.390879 -0.964546 11 1 0 -0.309325 -2.409560 0.000000 12 1 0 -3.031365 -2.030119 -0.725380 13 1 0 -3.668732 -1.098732 1.883322 14 1 0 -3.028228 1.574497 1.160678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 3.355545 2.797928 2.164446 1.121761 2.164334 9 H 3.934882 3.470079 2.166076 1.120911 2.165649 10 H 2.799722 2.164347 1.121681 2.164448 2.798284 11 H 2.295312 1.070000 2.295380 3.363667 3.928611 12 H 1.070000 2.295583 3.365633 3.931138 3.365101 13 H 2.295538 3.365361 3.931728 3.365987 2.295618 14 H 3.364500 3.928760 3.364028 2.295269 1.070000 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.800110 2.469011 0.000000 9 H 3.471063 2.515007 1.808590 0.000000 10 H 3.355745 1.808543 3.094160 2.469126 0.000000 11 H 3.364541 2.500856 3.415922 4.302217 2.979123 12 H 2.295471 4.303430 4.423307 4.879125 3.418840 13 H 1.070000 4.879810 3.419620 4.303608 4.423528 14 H 2.295219 4.302346 2.978925 2.500450 3.416506 11 12 13 14 11 H 0.000000 12 H 2.842473 0.000000 13 H 4.068266 2.842366 0.000000 14 H 4.961081 4.068228 2.842290 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315129 0.723667 0.232331 2 6 0 -0.062107 1.445153 -0.220372 3 6 0 1.187620 0.718522 0.233452 4 6 0 1.184502 -0.723230 -0.233330 5 6 0 -0.068164 -1.444929 0.220083 6 6 0 -1.318352 -0.718344 -0.232182 7 1 0 2.093570 1.241751 -0.168840 8 1 0 1.247451 -0.752746 -1.352934 9 1 0 2.088132 -1.250443 0.169089 10 1 0 1.250407 0.747851 1.352991 11 1 0 -0.060006 2.352100 -0.788124 12 1 0 -2.097358 1.174704 0.806426 13 1 0 -2.102728 -1.166104 -0.805912 14 1 0 -0.069687 -2.352146 0.787407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8916170 4.7527227 2.6668657 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.2607131402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.180960789862 A.U. after 15 cycles Convg = 0.7677D-08 -V/T = 1.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36427 -1.11544 -1.09389 -0.83440 -0.81429 Alpha occ. eigenvalues -- -0.69429 -0.60859 -0.54432 -0.50543 -0.50056 Alpha occ. eigenvalues -- -0.49658 -0.48225 -0.45030 -0.42391 -0.33259 Alpha occ. eigenvalues -- -0.27289 Alpha virt. eigenvalues -- -0.00989 0.02151 0.13967 0.14500 0.14980 Alpha virt. eigenvalues -- 0.16008 0.16194 0.17059 0.17740 0.17995 Alpha virt. eigenvalues -- 0.18746 0.18879 0.19120 0.19407 0.20060 Alpha virt. eigenvalues -- 0.21739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194963 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119093 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152708 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.924474 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.907536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854092 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847162 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847131 0.000000 14 H 0.000000 0.854117 Mulliken atomic charges: 1 1 C -0.152700 2 C -0.194963 3 C -0.119068 4 C -0.119093 5 C -0.194913 6 C -0.152708 7 H 0.075526 8 H 0.092464 9 H 0.075497 10 H 0.092459 11 H 0.145908 12 H 0.152838 13 H 0.152869 14 H 0.145883 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000138 2 C -0.049055 3 C 0.048917 4 C 0.048868 5 C -0.049030 6 C 0.000161 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1181 Y= -0.0005 Z= 0.0000 Tot= 0.1181 N-N= 1.302607131402D+02 E-N=-2.192342612006D+02 KE=-1.985722697562D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.133844147 0.021455610 0.078827353 2 6 -0.140170876 0.044170388 -0.009001455 3 6 0.001558856 -0.027965211 0.021577394 4 6 -0.025399196 0.011723809 -0.021503313 5 6 -0.010063828 -0.146645656 0.008871959 6 6 0.068954792 0.116873400 -0.078709378 7 1 0.000444710 0.000215691 -0.000155868 8 1 -0.003783744 0.000367573 0.001213551 9 1 0.000374322 0.000316712 0.000154417 10 1 -0.001041554 -0.003637387 -0.001252344 11 1 0.004710497 -0.006813567 -0.017481144 12 1 -0.006657175 -0.016891211 0.005379811 13 1 -0.018136846 -0.000036279 -0.005397870 14 1 -0.004634107 0.006866129 0.017476887 ------------------------------------------------------------------- Cartesian Forces: Max 0.146645656 RMS 0.047947100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132927807 RMS 0.025343389 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00566 0.00566 0.00567 0.00567 0.00859 Eigenvalues --- 0.01397 0.02559 0.03830 0.04544 0.05618 Eigenvalues --- 0.06241 0.08429 0.09139 0.09174 0.11146 Eigenvalues --- 0.15194 0.15308 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21982 0.28941 0.29319 0.29323 Eigenvalues --- 0.30833 0.30841 0.30842 0.31386 0.31394 Eigenvalues --- 0.31472 0.31476 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.18836433D-01 EMin= 5.65525641D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.04431163 RMS(Int)= 0.00178184 Iteration 2 RMS(Cart)= 0.00205820 RMS(Int)= 0.00046887 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00046886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.13293 0.00000 -0.18735 -0.18750 2.67563 R2 2.86291 -0.05966 0.00000 -0.08180 -0.08147 2.78144 R3 2.02201 0.00807 0.00000 0.00978 0.00978 2.03179 R4 2.86327 -0.03041 0.00000 -0.04029 -0.04011 2.82316 R5 2.02201 0.00828 0.00000 0.01004 0.01004 2.03205 R6 2.86376 -0.00819 0.00000 -0.01276 -0.01313 2.85063 R7 2.11814 0.00043 0.00000 0.00059 0.00059 2.11873 R8 2.11967 -0.00031 0.00000 -0.00043 -0.00043 2.11924 R9 2.86317 -0.03039 0.00000 -0.04027 -0.04009 2.82308 R10 2.11982 -0.00036 0.00000 -0.00049 -0.00049 2.11933 R11 2.11821 0.00041 0.00000 0.00057 0.00057 2.11878 R12 2.86307 -0.13293 0.00000 -0.18734 -0.18749 2.67558 R13 2.02201 0.00829 0.00000 0.01005 0.01005 2.03206 R14 2.02201 0.00806 0.00000 0.00977 0.00977 2.03178 A1 1.94271 0.02210 0.00000 0.04702 0.04637 1.98908 A2 2.17024 -0.00847 0.00000 -0.01800 -0.01791 2.15232 A3 2.17024 -0.01363 0.00000 -0.02901 -0.02886 2.14137 A4 1.94364 0.00510 0.00000 0.01871 0.01740 1.96104 A5 2.16977 -0.00250 0.00000 -0.00925 -0.00860 2.16117 A6 2.16977 -0.00260 0.00000 -0.00946 -0.00881 2.16097 A7 1.94153 -0.01429 0.00000 -0.01511 -0.01598 1.92555 A8 1.91271 0.00748 0.00000 0.00920 0.00954 1.92224 A9 1.90983 -0.00121 0.00000 -0.00790 -0.00774 1.90209 A10 1.91264 0.00578 0.00000 0.01370 0.01423 1.92687 A11 1.90967 0.00445 0.00000 0.00049 0.00028 1.90995 A12 1.87630 -0.00179 0.00000 0.00011 0.00000 1.87630 A13 1.94195 -0.01434 0.00000 -0.01523 -0.01609 1.92586 A14 1.90958 0.00446 0.00000 0.00052 0.00031 1.90989 A15 1.91265 0.00579 0.00000 0.01370 0.01424 1.92689 A16 1.90980 -0.00120 0.00000 -0.00788 -0.00773 1.90207 A17 1.91244 0.00751 0.00000 0.00927 0.00961 1.92205 A18 1.87623 -0.00180 0.00000 0.00011 0.00000 1.87622 A19 1.94385 0.00509 0.00000 0.01868 0.01736 1.96121 A20 2.16967 -0.00260 0.00000 -0.00945 -0.00879 2.16087 A21 2.16967 -0.00249 0.00000 -0.00923 -0.00857 2.16109 A22 1.94248 0.02213 0.00000 0.04709 0.04644 1.98893 A23 2.17035 -0.01365 0.00000 -0.02905 -0.02890 2.14145 A24 2.17035 -0.00849 0.00000 -0.01803 -0.01794 2.15241 D1 -0.96330 0.01844 0.00000 0.06770 0.06734 -0.89595 D2 2.17830 0.01674 0.00000 0.06447 0.06421 2.24251 D3 2.17830 0.01090 0.00000 0.03832 0.03754 2.21584 D4 -0.96330 0.00920 0.00000 0.03510 0.03441 -0.92888 D5 0.96137 -0.01539 0.00000 -0.07496 -0.07602 0.88534 D6 -2.18022 -0.00787 0.00000 -0.04562 -0.04646 -2.22669 D7 -2.18022 -0.00786 0.00000 -0.04559 -0.04643 -2.22666 D8 0.96137 -0.00033 0.00000 -0.01625 -0.01687 0.94449 D9 0.96442 -0.00525 0.00000 -0.02588 -0.02628 0.93814 D10 3.08217 -0.00230 0.00000 -0.01237 -0.01255 3.06962 D11 -1.14768 -0.00080 0.00000 -0.01149 -0.01157 -1.15925 D12 -2.17717 -0.00355 0.00000 -0.02266 -0.02315 -2.20032 D13 -0.05942 -0.00060 0.00000 -0.00914 -0.00942 -0.06884 D14 1.99391 0.00090 0.00000 -0.00826 -0.00844 1.98547 D15 -0.96406 0.00963 0.00000 0.02161 0.02183 -0.94223 D16 1.14832 0.00185 0.00000 0.00226 0.00225 1.15056 D17 -3.08180 0.00567 0.00000 0.01070 0.01084 -3.07096 D18 -3.08185 0.00568 0.00000 0.01073 0.01087 -3.07098 D19 -0.96948 -0.00210 0.00000 -0.00862 -0.00871 -0.97819 D20 1.08359 0.00172 0.00000 -0.00019 -0.00012 1.08347 D21 1.14814 0.00186 0.00000 0.00230 0.00229 1.15042 D22 -3.02267 -0.00592 0.00000 -0.01705 -0.01730 -3.03997 D23 -0.96960 -0.00210 0.00000 -0.00861 -0.00870 -0.97831 D24 0.96409 -0.00526 0.00000 -0.02588 -0.02627 0.93781 D25 -2.17751 -0.00357 0.00000 -0.02269 -0.02318 -2.20068 D26 -1.14816 -0.00079 0.00000 -0.01144 -0.01152 -1.15969 D27 1.99343 0.00090 0.00000 -0.00825 -0.00843 1.98500 D28 3.08195 -0.00230 0.00000 -0.01238 -0.01255 3.06940 D29 -0.05964 -0.00061 0.00000 -0.00919 -0.00946 -0.06910 D30 -0.96260 0.01840 0.00000 0.06758 0.06723 -0.89536 D31 2.17900 0.01087 0.00000 0.03824 0.03746 2.21646 D32 2.17900 0.01671 0.00000 0.06440 0.06414 2.24314 D33 -0.96260 0.00919 0.00000 0.03505 0.03437 -0.92823 Item Value Threshold Converged? Maximum Force 0.132928 0.000450 NO RMS Force 0.025343 0.000300 NO Maximum Displacement 0.121464 0.001800 NO RMS Displacement 0.045008 0.001200 NO Predicted change in Energy=-5.723810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363417 -1.501779 0.043406 2 6 0 -0.948056 -1.501852 0.004900 3 6 0 -0.379601 -0.120286 -0.000537 4 6 0 -0.922361 0.674215 1.161234 5 6 0 -2.416042 0.648703 1.155212 6 6 0 -2.932296 -0.669081 1.115508 7 1 0 0.739852 -0.163343 0.044422 8 1 0 -0.553809 0.228937 2.122307 9 1 0 -0.554416 1.732410 1.116981 10 1 0 -0.659375 0.385487 -0.961566 11 1 0 -0.349824 -2.395172 -0.015063 12 1 0 -2.973453 -2.036700 -0.662088 13 1 0 -3.653572 -1.042371 1.820072 14 1 0 -3.029630 1.531541 1.175648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415884 0.000000 3 C 2.417846 1.493953 0.000000 4 C 2.839213 2.464353 1.508486 0.000000 5 C 2.421457 2.846592 2.464586 1.493910 0.000000 6 C 1.471874 2.421604 2.839539 2.417927 1.415856 7 H 3.379599 2.154577 1.121183 2.170651 3.442809 8 H 3.254518 2.763056 2.158419 1.121502 2.139950 9 H 3.858111 3.442692 2.170688 1.121213 2.154422 10 H 2.734136 2.139963 1.121453 2.158426 2.763315 11 H 2.203662 1.075314 2.275128 3.336556 3.860566 12 H 1.075177 2.198447 3.292167 3.857530 3.290087 13 H 2.243234 3.290257 3.857946 3.292454 2.198466 14 H 3.305578 3.860710 3.336854 2.275038 1.075320 6 7 8 9 10 6 C 0.000000 7 H 3.858453 0.000000 8 H 2.734461 2.478921 0.000000 9 H 3.379566 2.533652 1.808621 0.000000 10 H 3.254615 1.808609 3.089649 2.479027 0.000000 11 H 3.305562 2.484349 3.390562 4.284893 2.953601 12 H 2.243195 4.218680 4.329047 4.819026 3.363278 13 H 1.075173 4.819523 3.363942 4.218829 4.329146 14 H 2.203594 4.285009 2.953410 2.484044 3.391052 11 12 13 14 11 H 0.000000 12 H 2.725908 0.000000 13 H 4.014044 2.759052 0.000000 14 H 4.900840 4.014072 2.725731 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255059 0.715675 0.186920 2 6 0 -0.083824 1.408964 -0.203318 3 6 0 1.162262 0.712464 0.237196 4 6 0 1.157735 -0.719516 -0.237086 5 6 0 -0.092620 -1.408454 0.203078 6 6 0 -1.259641 -0.707954 -0.186804 7 1 0 2.064392 1.250975 -0.154234 8 1 0 1.211512 -0.741715 -1.357078 9 1 0 2.056389 -1.263789 0.154455 10 1 0 1.215915 0.734385 1.357151 11 1 0 -0.090306 2.330880 -0.756791 12 1 0 -2.059317 1.175404 0.732654 13 1 0 -2.066972 -1.162647 -0.732210 14 1 0 -0.104731 -2.330565 0.756140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0917638 5.0709445 2.7988074 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0287068283 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.126738299243 A.U. after 13 cycles Convg = 0.3067D-08 -V/T = 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.073096615 -0.004349369 0.044202860 2 6 -0.073774966 0.021017853 -0.009340380 3 6 0.017815918 -0.013055871 0.017683821 4 6 -0.005606146 0.021409860 -0.017617305 5 6 -0.007383211 -0.076361120 0.009271599 6 6 0.022710610 0.069686936 -0.044155729 7 1 0.000544467 0.001117603 0.000250028 8 1 -0.002071331 0.000577328 0.002325230 9 1 0.001247686 0.000086363 -0.000252800 10 1 -0.000217148 -0.002126563 -0.002347711 11 1 0.007151402 -0.005950107 -0.019136566 12 1 -0.009513994 -0.018909905 0.006409352 13 1 -0.021060517 -0.001961057 -0.006425711 14 1 -0.002939385 0.008818050 0.019133311 ------------------------------------------------------------------- Cartesian Forces: Max 0.076361120 RMS 0.026765353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054170662 RMS 0.011854717 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.42D-02 DEPred=-5.72D-02 R= 9.47D-01 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0685D+00 Trust test= 9.47D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00566 0.00567 0.00568 0.00852 Eigenvalues --- 0.01331 0.02028 0.03836 0.04441 0.05654 Eigenvalues --- 0.06278 0.08331 0.09028 0.09077 0.11144 Eigenvalues --- 0.15559 0.15673 0.15907 0.15999 0.16003 Eigenvalues --- 0.16017 0.21976 0.27520 0.29153 0.29260 Eigenvalues --- 0.30684 0.30841 0.31383 0.31392 0.31471 Eigenvalues --- 0.31475 0.36382 0.37229 0.37230 0.37230 Eigenvalues --- 0.51099 RFO step: Lambda=-3.18957243D-02 EMin= 5.53238898D-03 Quartic linear search produced a step of 0.62285. Iteration 1 RMS(Cart)= 0.07916161 RMS(Int)= 0.02056935 Iteration 2 RMS(Cart)= 0.02015057 RMS(Int)= 0.00503935 Iteration 3 RMS(Cart)= 0.00050328 RMS(Int)= 0.00502490 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00502490 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00502490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67563 -0.05417 -0.11679 -0.01883 -0.13837 2.53726 R2 2.78144 -0.01456 -0.05074 0.04131 -0.01275 2.76869 R3 2.03179 0.01060 0.00609 0.02854 0.03464 2.06643 R4 2.82316 -0.00014 -0.02498 0.04487 0.02287 2.84603 R5 2.03205 0.00928 0.00626 0.02338 0.02964 2.06169 R6 2.85063 0.00488 -0.00818 0.02587 0.01983 2.87045 R7 2.11873 0.00051 0.00037 0.00152 0.00189 2.12062 R8 2.11924 0.00111 -0.00027 0.00527 0.00500 2.12424 R9 2.82308 -0.00012 -0.02497 0.04487 0.02289 2.84597 R10 2.11933 0.00108 -0.00030 0.00523 0.00493 2.12426 R11 2.11878 0.00050 0.00035 0.00150 0.00186 2.12064 R12 2.67558 -0.05416 -0.11678 -0.01879 -0.13831 2.53727 R13 2.03206 0.00928 0.00626 0.02338 0.02964 2.06170 R14 2.03178 0.01060 0.00609 0.02855 0.03464 2.06642 A1 1.98908 0.01334 0.02888 0.07745 0.08687 2.07596 A2 2.15232 -0.00238 -0.01116 -0.01409 -0.01895 2.13337 A3 2.14137 -0.01119 -0.01798 -0.06575 -0.07603 2.06535 A4 1.96104 0.00562 0.01084 0.06162 0.05976 2.02080 A5 2.16117 0.00023 -0.00535 -0.00730 -0.00634 2.15483 A6 2.16097 -0.00586 -0.00548 -0.05433 -0.05345 2.10752 A7 1.92555 -0.00653 -0.00995 0.01251 -0.00242 1.92313 A8 1.92224 0.00482 0.00594 0.01285 0.01965 1.94189 A9 1.90209 -0.00198 -0.00482 -0.01682 -0.02021 1.88187 A10 1.92687 0.00408 0.00886 0.01433 0.02630 1.95317 A11 1.90995 0.00076 0.00018 -0.01670 -0.01766 1.89229 A12 1.87630 -0.00109 0.00000 -0.00736 -0.00769 1.86861 A13 1.92586 -0.00657 -0.01002 0.01232 -0.00269 1.92317 A14 1.90989 0.00077 0.00019 -0.01666 -0.01759 1.89230 A15 1.92689 0.00409 0.00887 0.01433 0.02631 1.95319 A16 1.90207 -0.00197 -0.00481 -0.01679 -0.02018 1.88189 A17 1.92205 0.00484 0.00599 0.01295 0.01981 1.94186 A18 1.87622 -0.00109 0.00000 -0.00734 -0.00767 1.86855 A19 1.96121 0.00561 0.01082 0.06154 0.05967 2.02088 A20 2.16087 -0.00586 -0.00548 -0.05429 -0.05341 2.10747 A21 2.16109 0.00024 -0.00534 -0.00726 -0.00629 2.15481 A22 1.98893 0.01337 0.02893 0.07757 0.08705 2.07598 A23 2.14145 -0.01121 -0.01800 -0.06581 -0.07612 2.06532 A24 2.15241 -0.00239 -0.01117 -0.01415 -0.01903 2.13338 D1 -0.89595 0.01824 0.04195 0.22332 0.26566 -0.63029 D2 2.24251 0.01661 0.04000 0.22075 0.26045 2.50296 D3 2.21584 0.00940 0.02338 0.13390 0.15324 2.36908 D4 -0.92888 0.00777 0.02143 0.13133 0.14802 -0.78086 D5 0.88534 -0.02053 -0.04735 -0.29743 -0.35016 0.53518 D6 -2.22669 -0.01194 -0.02894 -0.20963 -0.24312 -2.46980 D7 -2.22666 -0.01193 -0.02892 -0.20963 -0.24310 -2.46976 D8 0.94449 -0.00333 -0.01051 -0.12183 -0.13606 0.80843 D9 0.93814 -0.00691 -0.01637 -0.08863 -0.10878 0.82936 D10 3.06962 -0.00290 -0.00782 -0.05372 -0.06338 3.00624 D11 -1.15925 -0.00260 -0.00721 -0.06519 -0.07358 -1.23283 D12 -2.20032 -0.00529 -0.01442 -0.08617 -0.10381 -2.30413 D13 -0.06884 -0.00129 -0.00587 -0.05125 -0.05841 -0.12725 D14 1.98547 -0.00098 -0.00526 -0.06272 -0.06861 1.91687 D15 -0.94223 0.00820 0.01360 0.03661 0.05125 -0.89098 D16 1.15056 0.00218 0.00140 0.01303 0.01428 1.16484 D17 -3.07096 0.00376 0.00675 0.00246 0.00958 -3.06138 D18 -3.07098 0.00377 0.00677 0.00248 0.00961 -3.06137 D19 -0.97819 -0.00225 -0.00543 -0.02110 -0.02737 -1.00556 D20 1.08347 -0.00067 -0.00007 -0.03167 -0.03206 1.05141 D21 1.15042 0.00219 0.00143 0.01310 0.01437 1.16479 D22 -3.03997 -0.00383 -0.01077 -0.01049 -0.02261 -3.06258 D23 -0.97831 -0.00225 -0.00542 -0.02105 -0.02730 -1.00561 D24 0.93781 -0.00691 -0.01636 -0.08860 -0.10872 0.82909 D25 -2.20068 -0.00530 -0.01444 -0.08619 -0.10383 -2.30451 D26 -1.15969 -0.00259 -0.00718 -0.06510 -0.07345 -1.23313 D27 1.98500 -0.00098 -0.00525 -0.06268 -0.06856 1.91644 D28 3.06940 -0.00291 -0.00782 -0.05373 -0.06339 3.00601 D29 -0.06910 -0.00130 -0.00589 -0.05132 -0.05849 -0.12760 D30 -0.89536 0.01821 0.04188 0.22307 0.26536 -0.63000 D31 2.21646 0.00938 0.02333 0.13366 0.15295 2.36941 D32 2.24314 0.01659 0.03995 0.22056 0.26023 2.50337 D33 -0.92823 0.00776 0.02140 0.13115 0.14782 -0.78041 Item Value Threshold Converged? Maximum Force 0.054171 0.000450 NO RMS Force 0.011855 0.000300 NO Maximum Displacement 0.335781 0.001800 NO RMS Displacement 0.096104 0.001200 NO Predicted change in Energy=-5.402378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302072 -1.552305 0.132593 2 6 0 -0.968982 -1.495520 -0.017029 3 6 0 -0.366594 -0.115240 -0.004625 4 6 0 -0.912888 0.684606 1.165463 5 6 0 -2.417765 0.626974 1.177008 6 6 0 -2.956743 -0.593491 1.026282 7 1 0 0.754615 -0.160637 0.006320 8 1 0 -0.543320 0.217188 2.118648 9 1 0 -0.546361 1.745206 1.155187 10 1 0 -0.666573 0.399666 -0.957770 11 1 0 -0.338601 -2.378269 -0.133853 12 1 0 -2.931166 -2.199853 -0.484400 13 1 0 -3.789647 -0.943395 1.642385 14 1 0 -3.009904 1.535780 1.294227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342661 0.000000 3 C 2.414552 1.506054 0.000000 4 C 2.828502 2.480803 1.518978 0.000000 5 C 2.419389 2.833669 2.480814 1.506024 0.000000 6 C 1.465128 2.419369 2.828492 2.414591 1.342666 7 H 3.360956 2.180194 1.122181 2.199686 3.472008 8 H 3.188845 2.770501 2.156392 1.124110 2.137325 9 H 3.873216 3.472032 2.199713 1.122194 2.180154 10 H 2.770187 2.137329 1.124100 2.156382 2.770491 11 H 2.146725 1.090997 2.266889 3.376275 3.882366 12 H 1.093507 2.136512 3.339585 3.887879 3.318857 13 H 2.205249 3.318832 3.887901 3.339699 2.136515 14 H 3.374416 3.882465 3.376384 2.266837 1.091007 6 7 8 9 10 6 C 0.000000 7 H 3.873225 0.000000 8 H 2.770393 2.507852 0.000000 9 H 3.360962 2.577726 1.806408 0.000000 10 H 3.188684 1.806428 3.084289 2.507891 0.000000 11 H 3.374317 2.476421 3.442683 4.325256 2.916046 12 H 2.205269 4.240777 4.280158 4.892753 3.479937 13 H 1.093501 4.892826 3.480291 4.240854 4.279978 14 H 2.146722 4.325291 2.915886 2.476335 3.442884 11 12 13 14 11 H 0.000000 12 H 2.622233 0.000000 13 H 4.138068 2.615128 0.000000 14 H 4.949247 4.138196 2.622121 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240532 0.727590 0.078831 2 6 0 -0.107808 1.407684 -0.160225 3 6 0 1.168146 0.718939 0.246927 4 6 0 1.169021 -0.717543 -0.246849 5 6 0 -0.106134 -1.407821 0.160094 6 6 0 -1.239686 -0.729035 -0.078781 7 1 0 2.068391 1.285279 -0.110997 8 1 0 1.211241 -0.707014 -1.370117 9 1 0 2.069886 -1.282854 0.111182 10 1 0 1.210174 0.708453 1.370192 11 1 0 -0.085250 2.394126 -0.625731 12 1 0 -2.125690 1.202351 0.511100 13 1 0 -2.124372 -1.204817 -0.510875 14 1 0 -0.082416 -2.394407 0.625264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1593999 5.1134658 2.7755336 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.2779964375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.807052173725E-01 A.U. after 13 cycles Convg = 0.7238D-08 -V/T = 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008236019 -0.001967575 0.017827622 2 6 0.008774271 0.018016393 -0.004213732 3 6 0.008033415 -0.008910388 0.014151567 4 6 -0.005341843 0.010745082 -0.014132952 5 6 0.019944891 0.001586814 0.004228935 6 6 -0.004810259 -0.006920176 -0.017841971 7 1 -0.002617759 0.000462419 0.002918087 8 1 -0.001935114 0.001514190 0.001673516 9 1 -0.000521087 -0.002610858 -0.002923530 10 1 0.000708255 -0.002351043 -0.001678236 11 1 0.002377804 0.001116179 -0.016273815 12 1 -0.003392152 -0.014668990 0.012957518 13 1 -0.014882981 0.002196586 -0.012959831 14 1 0.001898578 0.001791367 0.016266824 ------------------------------------------------------------------- Cartesian Forces: Max 0.019944891 RMS 0.009367223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016729447 RMS 0.005547353 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.60D-02 DEPred=-5.40D-02 R= 8.52D-01 SS= 1.41D+00 RLast= 8.95D-01 DXNew= 8.4853D-01 2.6853D+00 Trust test= 8.52D-01 RLast= 8.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00566 0.00575 0.00597 0.00833 Eigenvalues --- 0.01048 0.01814 0.03710 0.04296 0.05712 Eigenvalues --- 0.06281 0.08479 0.09042 0.09183 0.11499 Eigenvalues --- 0.14928 0.15862 0.15895 0.15999 0.17425 Eigenvalues --- 0.17427 0.21988 0.29247 0.29324 0.30142 Eigenvalues --- 0.30841 0.31367 0.31390 0.31420 0.31474 Eigenvalues --- 0.34004 0.35594 0.37230 0.37230 0.37230 Eigenvalues --- 0.59825 RFO step: Lambda=-3.05876949D-02 EMin= 5.59068805D-03 Quartic linear search produced a step of 0.56973. Iteration 1 RMS(Cart)= 0.08215205 RMS(Int)= 0.03965114 Iteration 2 RMS(Cart)= 0.04258885 RMS(Int)= 0.00608942 Iteration 3 RMS(Cart)= 0.00158068 RMS(Int)= 0.00598016 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00598016 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00598016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53726 0.01673 -0.07883 0.10632 0.02464 2.56190 R2 2.76869 -0.00591 -0.00726 -0.02691 -0.03985 2.72884 R3 2.06643 0.00333 0.01973 -0.01035 0.00939 2.07581 R4 2.84603 -0.00505 0.01303 -0.05027 -0.03459 2.81144 R5 2.06169 0.00221 0.01688 -0.01031 0.00658 2.06826 R6 2.87045 -0.00388 0.01130 -0.03907 -0.02244 2.84801 R7 2.12062 -0.00261 0.00108 -0.01038 -0.00931 2.11131 R8 2.12424 0.00016 0.00285 -0.00292 -0.00007 2.12417 R9 2.84597 -0.00503 0.01304 -0.05023 -0.03453 2.81144 R10 2.12426 0.00015 0.00281 -0.00290 -0.00009 2.12417 R11 2.12064 -0.00261 0.00106 -0.01039 -0.00933 2.11131 R12 2.53727 0.01671 -0.07880 0.10620 0.02456 2.56183 R13 2.06170 0.00221 0.01689 -0.01032 0.00657 2.06827 R14 2.06642 0.00333 0.01973 -0.01034 0.00940 2.07581 A1 2.07596 -0.00206 0.04949 -0.00313 0.02155 2.09751 A2 2.13337 0.00357 -0.01080 0.00516 0.00522 2.13860 A3 2.06535 -0.00182 -0.04331 0.00356 -0.02896 2.03639 A4 2.02080 0.00508 0.03405 0.02624 0.04586 2.06666 A5 2.15483 0.00111 -0.00361 -0.00497 -0.00165 2.15318 A6 2.10752 -0.00619 -0.03045 -0.02098 -0.04449 2.06303 A7 1.92313 0.00164 -0.00138 0.01548 0.00854 1.93167 A8 1.94189 0.00020 0.01119 -0.00812 0.00476 1.94665 A9 1.88187 -0.00211 -0.01152 -0.00938 -0.01971 1.86216 A10 1.95317 0.00032 0.01499 -0.01285 0.00449 1.95766 A11 1.89229 -0.00089 -0.01006 0.00631 -0.00353 1.88876 A12 1.86861 0.00066 -0.00438 0.00872 0.00383 1.87243 A13 1.92317 0.00164 -0.00153 0.01557 0.00847 1.93164 A14 1.89230 -0.00089 -0.01002 0.00630 -0.00350 1.88879 A15 1.95319 0.00032 0.01499 -0.01289 0.00445 1.95765 A16 1.88189 -0.00211 -0.01150 -0.00940 -0.01971 1.86219 A17 1.94186 0.00020 0.01129 -0.00816 0.00481 1.94667 A18 1.86855 0.00066 -0.00437 0.00874 0.00385 1.87241 A19 2.02088 0.00508 0.03399 0.02625 0.04583 2.06671 A20 2.10747 -0.00618 -0.03043 -0.02097 -0.04446 2.06301 A21 2.15481 0.00111 -0.00358 -0.00499 -0.00166 2.15315 A22 2.07598 -0.00206 0.04960 -0.00322 0.02158 2.09756 A23 2.06532 -0.00183 -0.04337 0.00361 -0.02897 2.03635 A24 2.13338 0.00356 -0.01084 0.00518 0.00519 2.13857 D1 -0.63029 0.00884 0.15135 0.10306 0.25723 -0.37306 D2 2.50296 0.00928 0.14838 0.14330 0.29308 2.79604 D3 2.36908 0.00600 0.08730 0.14973 0.23756 2.60664 D4 -0.78086 0.00644 0.08433 0.18997 0.27341 -0.50745 D5 0.53518 -0.01455 -0.19950 -0.15940 -0.35839 0.17679 D6 -2.46980 -0.01227 -0.13851 -0.20431 -0.34228 -2.81208 D7 -2.46976 -0.01227 -0.13850 -0.20440 -0.34236 -2.81213 D8 0.80843 -0.00998 -0.07752 -0.24931 -0.32625 0.48219 D9 0.82936 -0.00462 -0.06197 -0.03278 -0.09768 0.73168 D10 3.00624 -0.00286 -0.03611 -0.04391 -0.08202 2.92422 D11 -1.23283 -0.00322 -0.04192 -0.04355 -0.08659 -1.31941 D12 -2.30413 -0.00508 -0.05914 -0.07191 -0.13184 -2.43597 D13 -0.12725 -0.00332 -0.03328 -0.08304 -0.11619 -0.24344 D14 1.91687 -0.00368 -0.03909 -0.08268 -0.12075 1.79612 D15 -0.89098 0.00258 0.02920 -0.01114 0.01944 -0.87154 D16 1.16484 0.00044 0.00813 -0.00989 -0.00163 1.16321 D17 -3.06138 0.00088 0.00546 -0.00277 0.00351 -3.05786 D18 -3.06137 0.00088 0.00547 -0.00279 0.00350 -3.05787 D19 -1.00556 -0.00126 -0.01559 -0.00154 -0.01757 -1.02313 D20 1.05141 -0.00082 -0.01827 0.00558 -0.01242 1.03899 D21 1.16479 0.00044 0.00818 -0.00992 -0.00161 1.16318 D22 -3.06258 -0.00170 -0.01288 -0.00867 -0.02269 -3.08526 D23 -1.00561 -0.00126 -0.01556 -0.00155 -0.01754 -1.02315 D24 0.82909 -0.00461 -0.06194 -0.03273 -0.09758 0.73151 D25 -2.30451 -0.00508 -0.05915 -0.07181 -0.13173 -2.43625 D26 -1.23313 -0.00322 -0.04184 -0.04352 -0.08649 -1.31962 D27 1.91644 -0.00368 -0.03906 -0.08260 -0.12064 1.79581 D28 3.00601 -0.00286 -0.03611 -0.04388 -0.08199 2.92402 D29 -0.12760 -0.00333 -0.03333 -0.08296 -0.11614 -0.24374 D30 -0.63000 0.00883 0.15118 0.10308 0.25709 -0.37291 D31 2.36941 0.00599 0.08714 0.14967 0.23733 2.60674 D32 2.50337 0.00927 0.14826 0.14326 0.29293 2.79630 D33 -0.78041 0.00643 0.08422 0.18984 0.27317 -0.50724 Item Value Threshold Converged? Maximum Force 0.016729 0.000450 NO RMS Force 0.005547 0.000300 NO Maximum Displacement 0.476313 0.001800 NO RMS Displacement 0.118008 0.001200 NO Predicted change in Energy=-3.457748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287019 -1.595864 0.217872 2 6 0 -0.960948 -1.467975 -0.033320 3 6 0 -0.362495 -0.106281 -0.001092 4 6 0 -0.903050 0.685163 1.161995 5 6 0 -2.389231 0.624413 1.193246 6 6 0 -2.991731 -0.563517 0.940986 7 1 0 0.753946 -0.148917 0.000590 8 1 0 -0.540228 0.206175 2.111965 9 1 0 -0.535638 1.740280 1.160963 10 1 0 -0.675663 0.406629 -0.951021 11 1 0 -0.311436 -2.312637 -0.283446 12 1 0 -2.899780 -2.388626 -0.232346 13 1 0 -3.953686 -0.845175 1.390380 14 1 0 -2.939042 1.537043 1.443663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355698 0.000000 3 C 2.443480 1.487748 0.000000 4 C 2.830163 2.463359 1.507101 0.000000 5 C 2.427228 2.814702 2.463335 1.487751 0.000000 6 C 1.444041 2.427220 2.830099 2.443489 1.355662 7 H 3.374660 2.163776 1.117256 2.188649 3.449642 8 H 3.144234 2.753549 2.143414 1.124061 2.106604 9 H 3.884149 3.449653 2.188638 1.117257 2.163795 10 H 2.823607 2.106586 1.124063 2.143390 2.753476 11 H 2.160558 1.094478 2.224935 3.380253 3.888974 12 H 1.098474 2.155523 3.420584 3.921645 3.372148 13 H 2.171656 3.372133 3.921583 3.420596 2.155474 14 H 3.426777 3.889019 3.380300 2.224927 1.094483 6 7 8 9 10 6 C 0.000000 7 H 3.884113 0.000000 8 H 2.823736 2.501775 0.000000 9 H 3.374650 2.564869 1.804966 0.000000 10 H 3.144049 1.804986 3.072524 2.501741 0.000000 11 H 3.426753 2.428456 3.483497 4.308447 2.823601 12 H 2.171679 4.291884 4.218563 4.957655 3.643713 13 H 1.098473 4.957629 3.643861 4.291884 4.218365 14 H 2.160511 4.308489 2.823499 2.428493 3.483566 11 12 13 14 11 H 0.000000 12 H 2.589963 0.000000 13 H 4.268621 2.475116 0.000000 14 H 4.970639 4.268656 2.589846 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256575 0.721648 -0.009550 2 6 0 -0.089385 1.402032 -0.122074 3 6 0 1.172616 0.709732 0.254052 4 6 0 1.173009 -0.709151 -0.254010 5 6 0 -0.088688 -1.402067 0.122008 6 6 0 -1.256185 -0.722266 0.009581 7 1 0 2.070668 1.279978 -0.087390 8 1 0 1.203143 -0.680233 -1.377294 9 1 0 2.071325 -1.278919 0.087539 10 1 0 1.202617 0.680791 1.377342 11 1 0 -0.029290 2.443841 -0.452081 12 1 0 -2.209864 1.217614 0.218272 13 1 0 -2.209231 -1.218711 -0.218214 14 1 0 -0.028118 -2.443927 0.451783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1948582 5.1207610 2.7546162 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3428354749 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.496426975534E-01 A.U. after 12 cycles Convg = 0.5735D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012303258 -0.003074417 -0.004702391 2 6 -0.012784467 -0.000145024 -0.000099479 3 6 0.006197976 -0.003204988 0.000889167 4 6 -0.000724057 0.006938139 -0.000887400 5 6 -0.004779041 -0.011811253 0.000104827 6 6 0.001601879 0.012536589 0.004700658 7 1 0.001034967 0.000553846 0.002973429 8 1 0.001058953 0.001444029 0.003598278 9 1 0.000892412 0.000763393 -0.002972983 10 1 0.001736301 0.000461741 -0.003597575 11 1 -0.001523881 0.000140341 -0.009206310 12 1 0.002938570 -0.009236554 0.010616458 13 1 -0.007524107 0.006108217 -0.010616310 14 1 -0.000428763 -0.001474061 0.009199629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012784467 RMS 0.005834331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010142889 RMS 0.003342743 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.11D-02 DEPred=-3.46D-02 R= 8.98D-01 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2773D+00 Trust test= 8.98D-01 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.00567 0.00580 0.00602 0.00825 Eigenvalues --- 0.00850 0.01919 0.03650 0.04113 0.05710 Eigenvalues --- 0.06224 0.08620 0.09124 0.09368 0.11736 Eigenvalues --- 0.14823 0.15850 0.15856 0.15992 0.18579 Eigenvalues --- 0.18919 0.22011 0.29130 0.29420 0.30090 Eigenvalues --- 0.30841 0.31362 0.31390 0.31422 0.31474 Eigenvalues --- 0.35431 0.37215 0.37230 0.37230 0.38679 Eigenvalues --- 0.61075 RFO step: Lambda=-1.83312331D-02 EMin= 5.48202117D-03 Quartic linear search produced a step of 1.09823. Iteration 1 RMS(Cart)= 0.08563642 RMS(Int)= 0.10186155 Iteration 2 RMS(Cart)= 0.06101153 RMS(Int)= 0.04019474 Iteration 3 RMS(Cart)= 0.02934712 RMS(Int)= 0.00596223 Iteration 4 RMS(Cart)= 0.00133908 RMS(Int)= 0.00573047 Iteration 5 RMS(Cart)= 0.00000328 RMS(Int)= 0.00573047 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00573047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56190 -0.00704 0.02706 -0.07444 -0.04997 2.51193 R2 2.72884 0.01014 -0.04376 0.07051 0.02176 2.75061 R3 2.07581 0.00068 0.01031 -0.00050 0.00981 2.08562 R4 2.81144 0.00457 -0.03799 0.04401 0.00814 2.81958 R5 2.06826 0.00109 0.00722 0.00297 0.01019 2.07845 R6 2.84801 0.00641 -0.02465 0.04970 0.03017 2.87818 R7 2.11131 0.00102 -0.01022 0.01118 0.00095 2.11226 R8 2.12417 0.00277 -0.00008 0.01505 0.01498 2.13915 R9 2.81144 0.00457 -0.03792 0.04395 0.00815 2.81959 R10 2.12417 0.00277 -0.00010 0.01507 0.01496 2.13913 R11 2.11131 0.00102 -0.01025 0.01118 0.00094 2.11225 R12 2.56183 -0.00700 0.02697 -0.07416 -0.04977 2.51206 R13 2.06827 0.00109 0.00721 0.00297 0.01019 2.07846 R14 2.07581 0.00068 0.01032 -0.00049 0.00983 2.08564 A1 2.09751 0.00002 0.02367 0.00433 0.00124 2.09874 A2 2.13860 -0.00172 0.00574 -0.01502 -0.00487 2.13373 A3 2.03639 0.00187 -0.03180 0.04066 0.01346 2.04985 A4 2.06666 0.00237 0.05036 0.00335 0.04021 2.10687 A5 2.15318 -0.00155 -0.00181 -0.01833 -0.01450 2.13868 A6 2.06303 -0.00083 -0.04886 0.01442 -0.02864 2.03439 A7 1.93167 -0.00134 0.00938 -0.00380 -0.00075 1.93091 A8 1.94665 0.00206 0.00523 0.01301 0.01994 1.96659 A9 1.86216 -0.00070 -0.02165 0.00657 -0.01292 1.84924 A10 1.95766 -0.00080 0.00493 -0.02256 -0.01485 1.94282 A11 1.88876 0.00108 -0.00388 0.01544 0.01210 1.90086 A12 1.87243 -0.00028 0.00420 -0.00702 -0.00355 1.86888 A13 1.93164 -0.00134 0.00930 -0.00376 -0.00079 1.93085 A14 1.88879 0.00108 -0.00385 0.01541 0.01211 1.90090 A15 1.95765 -0.00080 0.00489 -0.02252 -0.01485 1.94280 A16 1.86219 -0.00070 -0.02164 0.00655 -0.01294 1.84925 A17 1.94667 0.00206 0.00529 0.01296 0.01995 1.96662 A18 1.87241 -0.00027 0.00423 -0.00702 -0.00351 1.86889 A19 2.06671 0.00236 0.05033 0.00331 0.04015 2.10686 A20 2.06301 -0.00082 -0.04883 0.01441 -0.02861 2.03439 A21 2.15315 -0.00154 -0.00182 -0.01829 -0.01445 2.13870 A22 2.09756 0.00001 0.02370 0.00429 0.00123 2.09880 A23 2.03635 0.00187 -0.03182 0.04068 0.01347 2.04982 A24 2.13857 -0.00171 0.00570 -0.01498 -0.00487 2.13370 D1 -0.37306 0.00397 0.28250 -0.05605 0.22884 -0.14422 D2 2.79604 0.00422 0.32187 -0.03170 0.29082 3.08686 D3 2.60664 0.00543 0.26090 0.17292 0.43661 3.04325 D4 -0.50745 0.00567 0.30026 0.19727 0.49859 -0.00886 D5 0.17679 -0.00580 -0.39360 0.08842 -0.29891 -0.12212 D6 -2.81208 -0.00686 -0.37590 -0.12276 -0.49527 2.97583 D7 -2.81213 -0.00686 -0.37599 -0.12268 -0.49530 2.97576 D8 0.48219 -0.00792 -0.35829 -0.33386 -0.69166 -0.20948 D9 0.73168 -0.00167 -0.10728 -0.00388 -0.11417 0.61751 D10 2.92422 -0.00219 -0.09008 -0.02656 -0.11928 2.80494 D11 -1.31941 -0.00183 -0.09509 -0.02412 -0.12071 -1.44012 D12 -2.43597 -0.00191 -0.14480 -0.02746 -0.17243 -2.60841 D13 -0.24344 -0.00243 -0.12760 -0.05015 -0.17754 -0.42098 D14 1.79612 -0.00208 -0.13261 -0.04770 -0.17897 1.61715 D15 -0.87154 0.00223 0.02135 0.04306 0.06436 -0.80718 D16 1.16321 0.00127 -0.00179 0.05790 0.05540 1.21861 D17 -3.05786 0.00115 0.00386 0.04578 0.04992 -3.00795 D18 -3.05787 0.00115 0.00384 0.04578 0.04990 -3.00797 D19 -1.02313 0.00019 -0.01930 0.06062 0.04094 -0.98218 D20 1.03899 0.00007 -0.01365 0.04851 0.03546 1.07445 D21 1.16318 0.00128 -0.00177 0.05791 0.05543 1.21861 D22 -3.08526 0.00032 -0.02491 0.07275 0.04648 -3.03879 D23 -1.02315 0.00019 -0.01926 0.06064 0.04099 -0.98216 D24 0.73151 -0.00167 -0.10717 -0.00401 -0.11419 0.61733 D25 -2.43625 -0.00191 -0.14467 -0.02739 -0.17224 -2.60848 D26 -1.31962 -0.00183 -0.09498 -0.02423 -0.12071 -1.44033 D27 1.79581 -0.00207 -0.13249 -0.04762 -0.17876 1.61705 D28 2.92402 -0.00219 -0.09004 -0.02664 -0.11932 2.80470 D29 -0.24374 -0.00243 -0.12755 -0.05003 -0.17737 -0.42111 D30 -0.37291 0.00397 0.28235 -0.05589 0.22885 -0.14406 D31 2.60674 0.00543 0.26065 0.17315 0.43659 3.04333 D32 2.79630 0.00422 0.32171 -0.03177 0.29060 3.08690 D33 -0.50724 0.00567 0.30001 0.19728 0.49835 -0.00889 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.723632 0.001800 NO RMS Displacement 0.161256 0.001200 NO Predicted change in Energy=-2.303262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261256 -1.620650 0.272615 2 6 0 -0.988794 -1.451797 -0.072708 3 6 0 -0.354807 -0.102576 -0.010338 4 6 0 -0.896780 0.690993 1.171293 5 6 0 -2.384333 0.592616 1.232663 6 6 0 -3.005364 -0.530515 0.886258 7 1 0 0.761672 -0.151620 0.010982 8 1 0 -0.514469 0.227682 2.130750 9 1 0 -0.535289 1.748475 1.150583 10 1 0 -0.646246 0.422798 -0.969734 11 1 0 -0.376875 -2.263840 -0.492060 12 1 0 -2.781505 -2.586320 0.150583 13 1 0 -4.094353 -0.662843 1.007453 14 1 0 -2.917602 1.458307 1.652094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329254 0.000000 3 C 2.453397 1.492055 0.000000 4 C 2.830743 2.479427 1.523068 0.000000 5 C 2.415654 2.798419 2.479378 1.492064 0.000000 6 C 1.455558 2.415560 2.830630 2.453457 1.329323 7 H 3.371141 2.182108 1.117759 2.192438 3.455971 8 H 3.149644 2.810847 2.172284 1.131979 2.106211 9 H 3.885973 3.455988 2.192418 1.117753 2.182134 10 H 2.885717 2.106206 1.131988 2.172256 2.810754 11 H 2.132911 1.099870 2.214409 3.430464 3.894085 12 H 1.103662 2.133263 3.476168 3.915970 3.381461 13 H 2.194909 3.381374 3.915865 3.476232 2.133323 14 H 3.437111 3.894092 3.430445 2.214421 1.099873 6 7 8 9 10 6 C 0.000000 7 H 3.885901 0.000000 8 H 2.885858 2.503162 0.000000 9 H 3.371191 2.567326 1.809412 0.000000 10 H 3.149436 1.809419 3.109411 2.503093 0.000000 11 H 3.437023 2.451696 3.620185 4.338438 2.742035 12 H 2.194918 4.301320 4.120572 4.983566 3.856065 13 H 1.103674 4.983501 3.856215 4.301380 4.120355 14 H 2.132984 4.338453 2.742006 2.451759 3.620127 11 12 13 14 11 H 0.000000 12 H 2.509826 0.000000 13 H 4.316407 2.481443 0.000000 14 H 4.990698 4.316488 2.509897 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250184 0.722294 -0.079126 2 6 0 -0.104706 1.396672 -0.082334 3 6 0 1.180109 0.718070 0.256751 4 6 0 1.181556 -0.715832 -0.256727 5 6 0 -0.101988 -1.396900 0.082269 6 6 0 -1.248786 -0.724633 0.079147 7 1 0 2.074191 1.281125 -0.107903 8 1 0 1.236619 -0.700675 -1.387264 9 1 0 2.076702 -1.277101 0.108050 10 1 0 1.235088 0.702969 1.387302 11 1 0 -0.058133 2.482793 -0.249330 12 1 0 -2.224720 1.215924 -0.236224 13 1 0 -2.222390 -1.220121 0.236260 14 1 0 -0.053356 -2.482939 0.249225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1852644 5.1096923 2.7421497 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.2385733045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.314549143453E-01 A.U. after 12 cycles Convg = 0.5362D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019669734 -0.007800754 0.011942908 2 6 0.022327851 0.003943697 -0.010383513 3 6 -0.005338942 0.002517851 -0.001274161 4 6 0.000379070 -0.005905727 0.001267731 5 6 0.011768428 0.019265388 0.010365432 6 6 -0.014405233 -0.015382076 -0.011924087 7 1 -0.000768399 -0.001637173 0.002782324 8 1 0.001470263 0.002629391 -0.002333569 9 1 -0.001804465 -0.000113443 -0.002781792 10 1 0.002984788 0.000405932 0.002337552 11 1 -0.000230013 0.000436956 -0.000577587 12 1 0.000697467 0.002150924 0.000699637 13 1 0.002266569 -0.000129573 -0.000697425 14 1 0.000322350 -0.000381394 0.000576551 ------------------------------------------------------------------- Cartesian Forces: Max 0.022327851 RMS 0.007795387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021874887 RMS 0.003917093 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.82D-02 DEPred=-2.30D-02 R= 7.90D-01 SS= 1.41D+00 RLast= 1.59D+00 DXNew= 2.4000D+00 4.7598D+00 Trust test= 7.90D-01 RLast= 1.59D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00574 0.00575 0.00663 0.00737 Eigenvalues --- 0.00979 0.01203 0.03639 0.04110 0.05706 Eigenvalues --- 0.06196 0.08745 0.09107 0.09420 0.11792 Eigenvalues --- 0.15092 0.15926 0.15989 0.16019 0.19716 Eigenvalues --- 0.19969 0.22003 0.28978 0.29352 0.30101 Eigenvalues --- 0.30841 0.31389 0.31408 0.31424 0.31474 Eigenvalues --- 0.35470 0.37230 0.37230 0.37240 0.40068 Eigenvalues --- 0.63861 RFO step: Lambda=-5.04133806D-03 EMin= 5.69625123D-03 Quartic linear search produced a step of 0.03916. Iteration 1 RMS(Cart)= 0.03694592 RMS(Int)= 0.00192757 Iteration 2 RMS(Cart)= 0.00189782 RMS(Int)= 0.00109431 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00109430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51193 0.02187 -0.00196 0.04186 0.03945 2.55137 R2 2.75061 -0.00017 0.00085 0.00077 0.00093 2.75153 R3 2.08562 -0.00229 0.00038 -0.01249 -0.01211 2.07351 R4 2.81958 -0.00085 0.00032 -0.00857 -0.00801 2.81156 R5 2.07845 -0.00023 0.00040 -0.00483 -0.00444 2.07402 R6 2.87818 -0.00245 0.00118 -0.00531 -0.00311 2.87507 R7 2.11226 -0.00064 0.00004 0.00027 0.00031 2.11257 R8 2.13915 -0.00256 0.00059 -0.00523 -0.00464 2.13450 R9 2.81959 -0.00084 0.00032 -0.00860 -0.00804 2.81155 R10 2.13913 -0.00256 0.00059 -0.00521 -0.00463 2.13450 R11 2.11225 -0.00064 0.00004 0.00029 0.00032 2.11257 R12 2.51206 0.02177 -0.00195 0.04157 0.03916 2.55121 R13 2.07846 -0.00024 0.00040 -0.00485 -0.00445 2.07401 R14 2.08564 -0.00230 0.00038 -0.01251 -0.01213 2.07351 A1 2.09874 -0.00207 0.00005 -0.00534 -0.01044 2.08830 A2 2.13373 0.00162 -0.00019 -0.00351 -0.00424 2.12948 A3 2.04985 0.00050 0.00053 0.01360 0.01343 2.06328 A4 2.10687 -0.00099 0.00157 0.00007 -0.00141 2.10546 A5 2.13868 0.00070 -0.00057 -0.00528 -0.00574 2.13294 A6 2.03439 0.00038 -0.00112 0.01137 0.01037 2.04477 A7 1.93091 0.00314 -0.00003 0.01423 0.01325 1.94417 A8 1.96659 -0.00199 0.00078 -0.01932 -0.01821 1.94838 A9 1.84924 0.00094 -0.00051 0.02539 0.02459 1.87383 A10 1.94282 -0.00161 -0.00058 -0.02787 -0.02843 1.91438 A11 1.90086 -0.00113 0.00047 0.00889 0.00918 1.91004 A12 1.86888 0.00069 -0.00014 0.00202 0.00200 1.87088 A13 1.93085 0.00316 -0.00003 0.01434 0.01337 1.94422 A14 1.90090 -0.00114 0.00047 0.00887 0.00915 1.91005 A15 1.94280 -0.00162 -0.00058 -0.02788 -0.02844 1.91436 A16 1.84925 0.00094 -0.00051 0.02538 0.02457 1.87382 A17 1.96662 -0.00200 0.00078 -0.01939 -0.01828 1.94834 A18 1.86889 0.00070 -0.00014 0.00202 0.00199 1.87089 A19 2.10686 -0.00097 0.00157 0.00009 -0.00138 2.10548 A20 2.03439 0.00037 -0.00112 0.01136 0.01037 2.04477 A21 2.13870 0.00068 -0.00057 -0.00533 -0.00578 2.13292 A22 2.09880 -0.00208 0.00005 -0.00543 -0.01053 2.08827 A23 2.04982 0.00050 0.00053 0.01366 0.01350 2.06332 A24 2.13370 0.00162 -0.00019 -0.00349 -0.00423 2.12948 D1 -0.14422 0.00218 0.00896 0.14963 0.15859 0.01438 D2 3.08686 0.00101 0.01139 0.06426 0.07581 -3.12052 D3 3.04325 0.00092 0.01710 0.02356 0.04148 3.08473 D4 -0.00886 -0.00025 0.01953 -0.06181 -0.04131 -0.05017 D5 -0.12212 -0.00176 -0.01171 -0.19175 -0.20289 -0.32501 D6 2.97583 -0.00052 -0.01940 -0.07215 -0.09076 2.88507 D7 2.97576 -0.00052 -0.01940 -0.07202 -0.09062 2.88514 D8 -0.20948 0.00072 -0.02709 0.04757 0.02151 -0.18797 D9 0.61751 -0.00063 -0.00447 -0.06674 -0.07124 0.54627 D10 2.80494 -0.00182 -0.00467 -0.10715 -0.11199 2.69296 D11 -1.44012 -0.00146 -0.00473 -0.09942 -0.10448 -1.54460 D12 -2.60841 0.00050 -0.00675 0.01293 0.00672 -2.60169 D13 -0.42098 -0.00070 -0.00695 -0.02748 -0.03402 -0.45500 D14 1.61715 -0.00034 -0.00701 -0.01975 -0.02652 1.59063 D15 -0.80718 -0.00193 0.00252 0.01219 0.01499 -0.79219 D16 1.21861 0.00032 0.00217 0.05619 0.05853 1.27713 D17 -3.00795 -0.00049 0.00195 0.04764 0.04976 -2.95819 D18 -3.00797 -0.00050 0.00195 0.04763 0.04976 -2.95821 D19 -0.98218 0.00176 0.00160 0.09163 0.09329 -0.88889 D20 1.07445 0.00094 0.00139 0.08308 0.08453 1.15898 D21 1.21861 0.00032 0.00217 0.05616 0.05849 1.27710 D22 -3.03879 0.00257 0.00182 0.10015 0.10203 -2.93676 D23 -0.98216 0.00175 0.00161 0.09160 0.09327 -0.88889 D24 0.61733 -0.00062 -0.00447 -0.06637 -0.07088 0.54645 D25 -2.60848 0.00050 -0.00675 0.01291 0.00671 -2.60178 D26 -1.44033 -0.00146 -0.00473 -0.09906 -0.10413 -1.54446 D27 1.61705 -0.00034 -0.00700 -0.01978 -0.02654 1.59050 D28 2.80470 -0.00181 -0.00467 -0.10674 -0.11158 2.69312 D29 -0.42111 -0.00069 -0.00695 -0.02746 -0.03400 -0.45510 D30 -0.14406 0.00219 0.00896 0.14932 0.15828 0.01422 D31 3.04333 0.00092 0.01710 0.02339 0.04130 3.08464 D32 3.08690 0.00102 0.01138 0.06435 0.07588 -3.12040 D33 -0.00889 -0.00025 0.01952 -0.06158 -0.04109 -0.04998 Item Value Threshold Converged? Maximum Force 0.021875 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.108748 0.001800 NO RMS Displacement 0.037127 0.001200 NO Predicted change in Energy=-3.168355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261800 -1.642501 0.313554 2 6 0 -0.993876 -1.446109 -0.106738 3 6 0 -0.364393 -0.101171 -0.014618 4 6 0 -0.899047 0.681455 1.175493 5 6 0 -2.380984 0.585769 1.266519 6 6 0 -3.025925 -0.522995 0.845438 7 1 0 0.749459 -0.171004 0.050270 8 1 0 -0.474275 0.251389 2.129667 9 1 0 -0.557853 1.744107 1.111365 10 1 0 -0.609264 0.451665 -0.968688 11 1 0 -0.386783 -2.255235 -0.532542 12 1 0 -2.766014 -2.611327 0.208130 13 1 0 -4.111975 -0.639215 0.950131 14 1 0 -2.913273 1.445880 1.692456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350128 0.000000 3 C 2.466485 1.487815 0.000000 4 C 2.828569 2.485887 1.521421 0.000000 5 C 2.426424 2.817522 2.485928 1.487810 0.000000 6 C 1.456049 2.426520 2.828672 2.466423 1.350043 7 H 3.361889 2.165585 1.117923 2.170342 3.442621 8 H 3.174953 2.855344 2.175852 1.129529 2.119521 9 H 3.874152 3.442582 2.170326 1.117925 2.165554 10 H 2.959822 2.119535 1.129530 2.175842 2.855368 11 H 2.146394 1.097523 2.215568 3.435687 3.909573 12 H 1.097256 2.144143 3.481133 3.906888 3.389670 13 H 2.198854 3.389777 3.906994 3.481072 2.144066 14 H 3.444399 3.909576 3.435732 2.215559 1.097517 6 7 8 9 10 6 C 0.000000 7 H 3.874237 0.000000 8 H 2.959701 2.449456 0.000000 9 H 3.361822 2.550027 1.808903 0.000000 10 H 3.175101 1.808900 3.107754 2.449422 0.000000 11 H 3.444496 2.444327 3.657619 4.327405 2.750824 12 H 2.198828 4.282365 4.139989 4.966047 3.926627 13 H 1.097257 4.966136 3.926492 4.282289 4.140153 14 H 2.146299 4.327435 2.750758 2.444302 3.657678 11 12 13 14 11 H 0.000000 12 H 2.517168 0.000000 13 H 4.322834 2.500281 0.000000 14 H 5.003201 4.322712 2.517052 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256768 0.718303 -0.125662 2 6 0 -0.098220 1.407843 -0.053912 3 6 0 1.179147 0.713232 0.261429 4 6 0 1.177681 -0.715512 -0.261456 5 6 0 -0.101019 -1.407611 0.053984 6 6 0 -1.258175 -0.715894 0.125647 7 1 0 2.060431 1.264088 -0.150458 8 1 0 1.286546 -0.704460 -1.385673 9 1 0 2.057888 -1.268130 0.150374 10 1 0 1.288082 0.701944 1.385637 11 1 0 -0.051890 2.492301 -0.216278 12 1 0 -2.218873 1.214599 -0.304584 13 1 0 -2.221235 -1.210342 0.304561 14 1 0 -0.056824 -2.492168 0.216241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491982 5.0755129 2.7295931 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0258163408 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.297297492008E-01 A.U. after 11 cycles Convg = 0.7364D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003570067 0.007021655 -0.009311102 2 6 -0.005170603 -0.001306717 0.005756138 3 6 -0.002959939 0.000616019 -0.001333471 4 6 -0.000493526 -0.002963532 0.001329151 5 6 -0.003050343 -0.004254680 -0.005705302 6 6 0.007796994 0.000672919 0.009268216 7 1 0.000894212 -0.001511379 0.000786739 8 1 0.000366969 0.001463346 -0.001921131 9 1 -0.001077846 0.001384903 -0.000785514 10 1 0.001495576 -0.000194133 0.001921541 11 1 -0.000016387 0.000003406 -0.000951102 12 1 -0.000441357 -0.000804010 0.001884284 13 1 -0.000910290 -0.000123624 -0.001886656 14 1 -0.000003526 -0.000004174 0.000948210 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311102 RMS 0.003341900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007030927 RMS 0.001529301 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.73D-03 DEPred=-3.17D-03 R= 5.44D-01 SS= 1.41D+00 RLast= 4.93D-01 DXNew= 4.0363D+00 1.4782D+00 Trust test= 5.44D-01 RLast= 4.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.00566 0.00574 0.00623 0.00639 Eigenvalues --- 0.01188 0.02011 0.03660 0.04152 0.05651 Eigenvalues --- 0.06110 0.08953 0.09183 0.09350 0.11859 Eigenvalues --- 0.15346 0.15970 0.15995 0.16000 0.19874 Eigenvalues --- 0.20246 0.22001 0.28853 0.29261 0.30105 Eigenvalues --- 0.30842 0.31067 0.31390 0.31425 0.31474 Eigenvalues --- 0.35760 0.37210 0.37230 0.37230 0.38622 Eigenvalues --- 0.66644 RFO step: Lambda=-1.58228301D-03 EMin= 5.64220390D-03 Quartic linear search produced a step of -0.23715. Iteration 1 RMS(Cart)= 0.03922064 RMS(Int)= 0.00113840 Iteration 2 RMS(Cart)= 0.00120504 RMS(Int)= 0.00046001 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00046001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55137 -0.00703 -0.00935 0.00869 -0.00049 2.55088 R2 2.75153 -0.00301 -0.00022 -0.01494 -0.01482 2.73671 R3 2.07351 0.00073 0.00287 -0.00088 0.00199 2.07550 R4 2.81156 -0.00136 0.00190 -0.00461 -0.00286 2.80871 R5 2.07402 0.00036 0.00105 0.00156 0.00261 2.07663 R6 2.87507 -0.00150 0.00074 -0.00614 -0.00575 2.86932 R7 2.11257 0.00103 -0.00007 0.00152 0.00145 2.11402 R8 2.13450 -0.00204 0.00110 -0.00972 -0.00862 2.12588 R9 2.81155 -0.00136 0.00191 -0.00461 -0.00285 2.80871 R10 2.13450 -0.00204 0.00110 -0.00972 -0.00862 2.12588 R11 2.11257 0.00103 -0.00008 0.00153 0.00145 2.11403 R12 2.55121 -0.00692 -0.00929 0.00878 -0.00033 2.55088 R13 2.07401 0.00037 0.00106 0.00157 0.00262 2.07663 R14 2.07351 0.00073 0.00288 -0.00090 0.00198 2.07550 A1 2.08830 0.00145 0.00248 0.00844 0.01008 2.09838 A2 2.12948 0.00017 0.00101 0.00561 0.00509 2.13457 A3 2.06328 -0.00148 -0.00318 -0.00905 -0.01373 2.04955 A4 2.10546 -0.00076 0.00033 0.00380 0.00426 2.10972 A5 2.13294 0.00050 0.00136 -0.00047 0.00102 2.13396 A6 2.04477 0.00026 -0.00246 -0.00336 -0.00570 2.03907 A7 1.94417 -0.00020 -0.00314 0.01872 0.01474 1.95891 A8 1.94838 -0.00017 0.00432 -0.01787 -0.01333 1.93505 A9 1.87383 0.00021 -0.00583 0.01350 0.00811 1.88194 A10 1.91438 0.00042 0.00674 -0.01124 -0.00407 1.91032 A11 1.91004 -0.00032 -0.00218 -0.00338 -0.00544 1.90460 A12 1.87088 0.00006 -0.00047 0.00027 -0.00037 1.87051 A13 1.94422 -0.00022 -0.00317 0.01870 0.01469 1.95891 A14 1.91005 -0.00032 -0.00217 -0.00341 -0.00545 1.90460 A15 1.91436 0.00043 0.00674 -0.01122 -0.00405 1.91031 A16 1.87382 0.00021 -0.00583 0.01351 0.00812 1.88194 A17 1.94834 -0.00016 0.00433 -0.01785 -0.01330 1.93505 A18 1.87089 0.00006 -0.00047 0.00026 -0.00037 1.87051 A19 2.10548 -0.00079 0.00033 0.00379 0.00425 2.10973 A20 2.04477 0.00027 -0.00246 -0.00337 -0.00570 2.03906 A21 2.13292 0.00051 0.00137 -0.00045 0.00105 2.13397 A22 2.08827 0.00145 0.00250 0.00846 0.01012 2.09839 A23 2.06332 -0.00149 -0.00320 -0.00907 -0.01377 2.04955 A24 2.12948 0.00017 0.00100 0.00562 0.00509 2.13457 D1 0.01438 -0.00181 -0.03761 -0.03059 -0.06824 -0.05386 D2 -3.12052 -0.00106 -0.01798 -0.02410 -0.04238 3.12028 D3 3.08473 0.00037 -0.00984 0.05296 0.04360 3.12833 D4 -0.05017 0.00111 0.00980 0.05945 0.06946 0.01929 D5 -0.32501 0.00234 0.04811 0.07031 0.11827 -0.20674 D6 2.88507 0.00018 0.02152 -0.01061 0.01112 2.89620 D7 2.88514 0.00019 0.02149 -0.01065 0.01105 2.89619 D8 -0.18797 -0.00197 -0.00510 -0.09157 -0.09610 -0.28406 D9 0.54627 -0.00003 0.01690 -0.03886 -0.02217 0.52410 D10 2.69296 0.00025 0.02656 -0.05277 -0.02651 2.66645 D11 -1.54460 0.00035 0.02478 -0.05418 -0.02951 -1.57411 D12 -2.60169 -0.00074 -0.00159 -0.04502 -0.04665 -2.64834 D13 -0.45500 -0.00046 0.00807 -0.05893 -0.05099 -0.50599 D14 1.59063 -0.00036 0.00629 -0.06034 -0.05399 1.53664 D15 -0.79219 0.00093 -0.00355 0.07086 0.06714 -0.72505 D16 1.27713 0.00085 -0.01388 0.09690 0.08282 1.35995 D17 -2.95819 0.00098 -0.01180 0.08870 0.07688 -2.88130 D18 -2.95821 0.00098 -0.01180 0.08873 0.07691 -2.88130 D19 -0.88889 0.00090 -0.02212 0.11477 0.09259 -0.79630 D20 1.15898 0.00103 -0.02005 0.10657 0.08665 1.24563 D21 1.27710 0.00085 -0.01387 0.09693 0.08285 1.35995 D22 -2.93676 0.00078 -0.02420 0.12297 0.09853 -2.83823 D23 -0.88889 0.00091 -0.02212 0.11477 0.09259 -0.79630 D24 0.54645 -0.00004 0.01681 -0.03903 -0.02243 0.52402 D25 -2.60178 -0.00074 -0.00159 -0.04477 -0.04640 -2.64817 D26 -1.54446 0.00035 0.02469 -0.05431 -0.02972 -1.57418 D27 1.59050 -0.00036 0.00629 -0.06006 -0.05369 1.53681 D28 2.69312 0.00024 0.02646 -0.05291 -0.02675 2.66637 D29 -0.45510 -0.00046 0.00806 -0.05866 -0.05072 -0.50583 D30 0.01422 -0.00181 -0.03753 -0.03043 -0.06801 -0.05379 D31 3.08464 0.00037 -0.00979 0.05307 0.04376 3.12840 D32 -3.12040 -0.00107 -0.01800 -0.02438 -0.04268 3.12011 D33 -0.04998 0.00111 0.00974 0.05912 0.06908 0.01910 Item Value Threshold Converged? Maximum Force 0.007031 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.128513 0.001800 NO RMS Displacement 0.038968 0.001200 NO Predicted change in Energy=-1.112439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280053 -1.630226 0.275619 2 6 0 -1.002423 -1.444126 -0.118307 3 6 0 -0.354374 -0.111707 -0.000877 4 6 0 -0.905154 0.694685 1.161814 5 6 0 -2.382215 0.577068 1.278238 6 6 0 -3.021151 -0.544517 0.883328 7 1 0 0.753926 -0.215954 0.109902 8 1 0 -0.452949 0.316226 2.119847 9 1 0 -0.598011 1.764739 1.051704 10 1 0 -0.541258 0.447792 -0.958785 11 1 0 -0.402935 -2.249611 -0.564847 12 1 0 -2.785675 -2.601296 0.188150 13 1 0 -4.109793 -0.661232 0.969987 14 1 0 -2.913938 1.428870 1.724665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.467912 1.486303 0.000000 4 C 2.842693 2.494531 1.518380 0.000000 5 C 2.426485 2.817692 2.494531 1.486303 0.000000 6 C 1.448206 2.426485 2.842682 2.467918 1.349868 7 H 3.351516 2.155284 1.118691 2.165255 3.439371 8 H 3.244713 2.900016 2.165713 1.124965 2.120946 9 H 3.867475 3.439374 2.165257 1.118695 2.155288 10 H 2.977469 2.120950 1.124968 2.165714 2.900018 11 H 2.147928 1.098904 2.211572 3.449994 3.912112 12 H 1.098308 2.147776 3.484968 3.917635 3.384238 13 H 2.183814 3.384236 3.917617 3.484970 2.147773 14 H 3.443779 3.912101 3.449962 2.211570 1.098905 6 7 8 9 10 6 C 0.000000 7 H 3.867473 0.000000 8 H 2.977502 2.404088 0.000000 9 H 3.351510 2.576407 1.805592 0.000000 10 H 3.244677 1.805589 3.082707 2.404087 0.000000 11 H 3.443779 2.435030 3.713974 4.332008 2.729524 12 H 2.183818 4.269046 4.205353 4.959220 3.955983 13 H 1.098305 4.959212 3.956022 4.269031 4.205299 14 H 2.147929 4.331989 2.729581 2.434995 3.713896 11 12 13 14 11 H 0.000000 12 H 2.523517 0.000000 13 H 4.315027 2.475562 0.000000 14 H 5.007816 4.315039 2.523516 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263037 0.718359 -0.090243 2 6 0 -0.102995 1.407742 -0.055552 3 6 0 1.183395 0.722113 0.234640 4 6 0 1.183516 -0.721930 -0.234634 5 6 0 -0.102777 -1.407760 0.055510 6 6 0 -1.262922 -0.718556 0.090246 7 1 0 2.040136 1.266671 -0.235382 8 1 0 1.344138 -0.747730 -1.347775 9 1 0 2.040328 -1.266354 0.235422 10 1 0 1.343976 0.747937 1.347788 11 1 0 -0.062050 2.495260 -0.207928 12 1 0 -2.228085 1.203105 -0.290201 13 1 0 -2.227887 -1.203449 0.290231 14 1 0 -0.061639 -2.495249 0.208045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1615624 5.0661506 2.7108459 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9950114538 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.287643061417E-01 A.U. after 11 cycles Convg = 0.8517D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009728485 -0.001582766 0.000257620 2 6 -0.006934042 -0.000996996 0.001971978 3 6 -0.001124005 -0.000701187 -0.000798065 4 6 -0.001063343 -0.000791983 0.000800260 5 6 -0.003457380 -0.006080798 -0.001994520 6 6 0.002076850 0.009632227 -0.000246596 7 1 0.001302703 -0.000945850 0.000582100 8 1 0.000496238 0.000562169 0.000969603 9 1 -0.000406301 0.001555796 -0.000581104 10 1 0.000704799 0.000256034 -0.000967951 11 1 -0.000702785 0.000405724 -0.000638912 12 1 -0.000230584 -0.000456855 -0.001432833 13 1 -0.000512479 -0.000048934 0.001432541 14 1 0.000121845 -0.000806583 0.000645877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009728485 RMS 0.002763139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007494722 RMS 0.001426804 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.65D-04 DEPred=-1.11D-03 R= 8.68D-01 SS= 1.41D+00 RLast= 3.69D-01 DXNew= 4.0363D+00 1.1058D+00 Trust test= 8.68D-01 RLast= 3.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00567 0.00569 0.00624 0.00683 Eigenvalues --- 0.01186 0.02976 0.03604 0.04101 0.05629 Eigenvalues --- 0.06047 0.09123 0.09303 0.09460 0.11976 Eigenvalues --- 0.15244 0.15989 0.15993 0.16105 0.20072 Eigenvalues --- 0.20441 0.22001 0.28972 0.29429 0.30470 Eigenvalues --- 0.30842 0.31238 0.31390 0.31474 0.31690 Eigenvalues --- 0.35539 0.37230 0.37230 0.37243 0.40763 Eigenvalues --- 0.60216 RFO step: Lambda=-9.63691198D-04 EMin= 3.96685338D-03 Quartic linear search produced a step of -0.01863. Iteration 1 RMS(Cart)= 0.03933037 RMS(Int)= 0.00082565 Iteration 2 RMS(Cart)= 0.00096325 RMS(Int)= 0.00013429 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55088 -0.00749 0.00001 -0.01468 -0.01462 2.53627 R2 2.73671 0.00336 0.00028 0.00581 0.00617 2.74288 R3 2.07550 0.00062 -0.00004 0.00336 0.00332 2.07882 R4 2.80871 -0.00029 0.00005 -0.00097 -0.00096 2.80775 R5 2.07663 -0.00042 -0.00005 0.00041 0.00037 2.07699 R6 2.86932 0.00151 0.00011 0.00410 0.00411 2.87343 R7 2.11402 0.00144 -0.00003 0.00437 0.00434 2.11836 R8 2.12588 0.00083 0.00016 -0.00056 -0.00040 2.12548 R9 2.80871 -0.00029 0.00005 -0.00097 -0.00096 2.80775 R10 2.12588 0.00084 0.00016 -0.00055 -0.00039 2.12548 R11 2.11403 0.00143 -0.00003 0.00436 0.00433 2.11836 R12 2.55088 -0.00749 0.00001 -0.01458 -0.01452 2.53636 R13 2.07663 -0.00042 -0.00005 0.00042 0.00037 2.07700 R14 2.07550 0.00063 -0.00004 0.00337 0.00333 2.07882 A1 2.09838 0.00043 -0.00019 0.00279 0.00261 2.10099 A2 2.13457 -0.00080 -0.00009 -0.00008 -0.00026 2.13431 A3 2.04955 0.00041 0.00026 -0.00193 -0.00177 2.04779 A4 2.10972 0.00023 -0.00008 0.00689 0.00638 2.11610 A5 2.13396 -0.00034 -0.00002 -0.00200 -0.00237 2.13159 A6 2.03907 0.00010 0.00011 -0.00632 -0.00657 2.03250 A7 1.95891 -0.00068 -0.00027 0.00905 0.00847 1.96738 A8 1.93505 -0.00007 0.00025 -0.01089 -0.01057 1.92448 A9 1.88194 0.00003 -0.00015 0.00253 0.00246 1.88439 A10 1.91032 0.00051 0.00008 -0.00223 -0.00202 1.90830 A11 1.90460 0.00038 0.00010 0.00223 0.00233 1.90693 A12 1.87051 -0.00015 0.00001 -0.00086 -0.00089 1.86962 A13 1.95891 -0.00068 -0.00027 0.00901 0.00844 1.96734 A14 1.90460 0.00038 0.00010 0.00221 0.00232 1.90692 A15 1.91031 0.00051 0.00008 -0.00221 -0.00200 1.90832 A16 1.88194 0.00003 -0.00015 0.00255 0.00247 1.88440 A17 1.93505 -0.00007 0.00025 -0.01087 -0.01055 1.92450 A18 1.87051 -0.00015 0.00001 -0.00086 -0.00089 1.86963 A19 2.10973 0.00023 -0.00008 0.00685 0.00633 2.11607 A20 2.03906 0.00010 0.00011 -0.00630 -0.00656 2.03250 A21 2.13397 -0.00034 -0.00002 -0.00197 -0.00236 2.13161 A22 2.09839 0.00043 -0.00019 0.00280 0.00262 2.10101 A23 2.04955 0.00041 0.00026 -0.00195 -0.00178 2.04777 A24 2.13457 -0.00080 -0.00009 -0.00007 -0.00026 2.13431 D1 -0.05386 0.00031 0.00127 -0.00563 -0.00434 -0.05821 D2 3.12028 0.00056 0.00079 0.04835 0.04915 -3.11376 D3 3.12833 -0.00071 -0.00081 -0.02881 -0.02960 3.09873 D4 0.01929 -0.00045 -0.00129 0.02517 0.02389 0.04318 D5 -0.20674 -0.00086 -0.00220 0.02784 0.02574 -0.18101 D6 2.89620 0.00009 -0.00021 0.04997 0.04982 2.94601 D7 2.89619 0.00008 -0.00021 0.04995 0.04980 2.94598 D8 -0.28406 0.00103 0.00179 0.07209 0.07388 -0.21018 D9 0.52410 -0.00029 0.00041 -0.03610 -0.03577 0.48833 D10 2.66645 -0.00016 0.00049 -0.04047 -0.04009 2.62635 D11 -1.57411 -0.00037 0.00055 -0.04605 -0.04556 -1.61967 D12 -2.64834 -0.00054 0.00087 -0.08719 -0.08630 -2.73464 D13 -0.50599 -0.00041 0.00095 -0.09156 -0.09062 -0.59661 D14 1.53664 -0.00062 0.00101 -0.09714 -0.09609 1.44055 D15 -0.72505 0.00033 -0.00125 0.05553 0.05422 -0.67083 D16 1.35995 0.00019 -0.00154 0.06586 0.06426 1.42421 D17 -2.88130 0.00051 -0.00143 0.06483 0.06339 -2.81792 D18 -2.88130 0.00051 -0.00143 0.06485 0.06340 -2.81791 D19 -0.79630 0.00038 -0.00172 0.07517 0.07344 -0.72286 D20 1.24563 0.00070 -0.00161 0.07415 0.07256 1.31819 D21 1.35995 0.00019 -0.00154 0.06587 0.06428 1.42423 D22 -2.83823 0.00005 -0.00184 0.07620 0.07432 -2.76391 D23 -0.79630 0.00038 -0.00172 0.07518 0.07344 -0.72285 D24 0.52402 -0.00029 0.00042 -0.03593 -0.03560 0.48843 D25 -2.64817 -0.00054 0.00086 -0.08744 -0.08656 -2.73473 D26 -1.57418 -0.00037 0.00055 -0.04586 -0.04536 -1.61954 D27 1.53681 -0.00062 0.00100 -0.09737 -0.09633 1.44048 D28 2.66637 -0.00016 0.00050 -0.04029 -0.03991 2.62646 D29 -0.50583 -0.00042 0.00094 -0.09180 -0.09087 -0.59670 D30 -0.05379 0.00031 0.00127 -0.00581 -0.00453 -0.05832 D31 3.12840 -0.00071 -0.00082 -0.02902 -0.02981 3.09859 D32 3.12011 0.00057 0.00080 0.04862 0.04942 -3.11366 D33 0.01910 -0.00045 -0.00129 0.02541 0.02414 0.04324 Item Value Threshold Converged? Maximum Force 0.007495 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.127667 0.001800 NO RMS Displacement 0.039275 0.001200 NO Predicted change in Energy=-5.428361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279613 -1.628364 0.268988 2 6 0 -1.006432 -1.448110 -0.115517 3 6 0 -0.342520 -0.125129 0.013063 4 6 0 -0.913325 0.710651 1.147851 5 6 0 -2.387405 0.574884 1.275325 6 6 0 -3.019265 -0.544793 0.889923 7 1 0 0.759873 -0.257318 0.167549 8 1 0 -0.449504 0.383785 2.118989 9 1 0 -0.634246 1.785397 0.994076 10 1 0 -0.477026 0.426408 -0.957914 11 1 0 -0.427839 -2.240146 -0.611424 12 1 0 -2.800354 -2.589436 0.145235 13 1 0 -4.104121 -0.679322 1.012957 14 1 0 -2.914225 1.402204 1.771335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342134 0.000000 3 C 2.465267 1.485796 0.000000 4 C 2.847829 2.503002 1.520556 0.000000 5 C 2.424589 2.816741 2.502974 1.485798 0.000000 6 C 1.451472 2.424538 2.847800 2.465289 1.342184 7 H 3.335945 2.148941 1.120986 2.167383 3.438763 8 H 3.289459 2.942622 2.169185 1.124758 2.122204 9 H 3.858335 3.438792 2.167396 1.120987 2.148956 10 H 2.996113 2.122197 1.124758 2.169192 2.942609 11 H 2.139736 1.099098 2.206935 3.469575 3.914603 12 H 1.100066 2.142141 3.482991 3.931500 3.385343 13 H 2.187007 3.385286 3.931483 3.483016 2.142190 14 H 3.441528 3.914610 3.469572 2.206938 1.099101 6 7 8 9 10 6 C 0.000000 7 H 3.858284 0.000000 8 H 2.996086 2.383637 0.000000 9 H 3.336008 2.607567 1.806676 0.000000 10 H 3.289485 1.806673 3.077321 2.383660 0.000000 11 H 3.441476 2.439071 3.786904 4.338806 2.689421 12 H 2.187018 4.256112 4.273434 4.954969 3.963597 13 H 1.100067 4.954921 3.963550 4.256199 4.273498 14 H 2.139794 4.338795 2.689403 2.439113 3.786939 11 12 13 14 11 H 0.000000 12 H 2.514629 0.000000 13 H 4.311593 2.470078 0.000000 14 H 5.012621 4.311653 2.514704 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261425 0.720215 -0.085323 2 6 0 -0.108568 1.406990 -0.061161 3 6 0 1.185826 0.730586 0.211994 4 6 0 1.186422 -0.729658 -0.212010 5 6 0 -0.107420 -1.407091 0.061219 6 6 0 -1.260858 -0.721191 0.085316 7 1 0 2.021785 1.268034 -0.306593 8 1 0 1.385743 -0.795018 -1.317034 9 1 0 2.022850 -1.266426 0.306525 10 1 0 1.385159 0.796124 1.317006 11 1 0 -0.077672 2.501051 -0.161620 12 1 0 -2.233498 1.209323 -0.246544 13 1 0 -2.232565 -1.211057 0.246452 14 1 0 -0.075662 -2.501138 0.161594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1542110 5.0773166 2.6999563 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9711521171 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.282738711738E-01 A.U. after 11 cycles Convg = 0.4436D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001884414 -0.001605854 0.002009671 2 6 0.000409391 0.001735582 -0.004263882 3 6 0.000479161 -0.000382840 0.001772043 4 6 -0.000188304 0.000582086 -0.001780345 5 6 0.001735845 -0.000316087 0.004261041 6 6 -0.002159610 -0.001111866 -0.001990681 7 1 0.000333367 -0.000168925 0.000425035 8 1 0.000190166 0.000323517 0.000720488 9 1 -0.000035944 0.000370552 -0.000425519 10 1 0.000370657 0.000060875 -0.000719336 11 1 0.000441037 -0.000439129 0.000989750 12 1 0.000233677 0.000254763 -0.000320843 13 1 0.000323738 0.000129394 0.000319841 14 1 -0.000248767 0.000567932 -0.000997262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263882 RMS 0.001335170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002453291 RMS 0.000553109 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.90D-04 DEPred=-5.43D-04 R= 9.03D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.0363D+00 1.0421D+00 Trust test= 9.03D-01 RLast= 3.47D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00567 0.00573 0.00614 0.01080 Eigenvalues --- 0.01165 0.02773 0.03571 0.04170 0.05603 Eigenvalues --- 0.05991 0.09223 0.09385 0.09603 0.12041 Eigenvalues --- 0.15260 0.15935 0.15999 0.16067 0.20199 Eigenvalues --- 0.20644 0.22001 0.29017 0.29433 0.30533 Eigenvalues --- 0.30842 0.31269 0.31390 0.31440 0.31474 Eigenvalues --- 0.35724 0.37230 0.37230 0.37318 0.40547 Eigenvalues --- 0.67522 RFO step: Lambda=-6.84914747D-04 EMin= 2.59758055D-03 Quartic linear search produced a step of 0.01431. Iteration 1 RMS(Cart)= 0.03900042 RMS(Int)= 0.00093482 Iteration 2 RMS(Cart)= 0.00102840 RMS(Int)= 0.00031593 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53627 0.00245 -0.00021 -0.00654 -0.00660 2.52967 R2 2.74288 0.00043 0.00009 0.00175 0.00212 2.74501 R3 2.07882 -0.00030 0.00005 0.00155 0.00160 2.08042 R4 2.80775 0.00035 -0.00001 -0.00124 -0.00137 2.80637 R5 2.07699 0.00010 0.00001 0.00033 0.00034 2.07733 R6 2.87343 0.00011 0.00006 0.00376 0.00350 2.87694 R7 2.11836 0.00041 0.00006 0.00424 0.00430 2.12266 R8 2.12548 0.00061 -0.00001 0.00151 0.00151 2.12699 R9 2.80775 0.00035 -0.00001 -0.00123 -0.00136 2.80639 R10 2.12548 0.00061 -0.00001 0.00152 0.00151 2.12700 R11 2.11836 0.00040 0.00006 0.00423 0.00429 2.12265 R12 2.53636 0.00238 -0.00021 -0.00667 -0.00672 2.52964 R13 2.07700 0.00010 0.00001 0.00032 0.00033 2.07733 R14 2.07882 -0.00030 0.00005 0.00155 0.00160 2.08042 A1 2.10099 -0.00041 0.00004 0.00094 0.00087 2.10187 A2 2.13431 -0.00003 0.00000 -0.00122 -0.00121 2.13309 A3 2.04779 0.00044 -0.00003 0.00046 0.00044 2.04822 A4 2.11610 0.00035 0.00009 0.01147 0.01053 2.12663 A5 2.13159 -0.00015 -0.00003 -0.00201 -0.00238 2.12921 A6 2.03250 -0.00013 -0.00009 -0.00490 -0.00534 2.02716 A7 1.96738 0.00027 0.00012 0.01509 0.01406 1.98144 A8 1.92448 0.00022 -0.00015 -0.00586 -0.00573 1.91875 A9 1.88439 -0.00051 0.00004 -0.00608 -0.00569 1.87871 A10 1.90830 -0.00023 -0.00003 -0.00420 -0.00377 1.90453 A11 1.90693 0.00024 0.00003 0.00248 0.00270 1.90963 A12 1.86962 0.00000 -0.00001 -0.00219 -0.00237 1.86725 A13 1.96734 0.00028 0.00012 0.01513 0.01410 1.98145 A14 1.90692 0.00024 0.00003 0.00248 0.00270 1.90962 A15 1.90832 -0.00023 -0.00003 -0.00421 -0.00378 1.90453 A16 1.88440 -0.00052 0.00004 -0.00609 -0.00570 1.87870 A17 1.92450 0.00022 -0.00015 -0.00586 -0.00573 1.91876 A18 1.86963 0.00000 -0.00001 -0.00219 -0.00238 1.86725 A19 2.11607 0.00037 0.00009 0.01151 0.01056 2.12663 A20 2.03250 -0.00013 -0.00009 -0.00488 -0.00533 2.02717 A21 2.13161 -0.00016 -0.00003 -0.00202 -0.00241 2.12920 A22 2.10101 -0.00041 0.00004 0.00095 0.00088 2.10189 A23 2.04777 0.00044 -0.00003 0.00047 0.00045 2.04822 A24 2.13431 -0.00003 0.00000 -0.00123 -0.00123 2.13308 D1 -0.05821 0.00037 -0.00006 0.03006 0.03005 -0.02815 D2 -3.11376 -0.00059 0.00070 -0.03509 -0.03452 3.13491 D3 3.09873 0.00026 -0.00042 0.01550 0.01523 3.11396 D4 0.04318 -0.00069 0.00034 -0.04965 -0.04934 -0.00616 D5 -0.18101 -0.00011 0.00037 -0.00543 -0.00488 -0.18588 D6 2.94601 -0.00001 0.00071 0.00819 0.00900 2.95501 D7 2.94598 -0.00001 0.00071 0.00841 0.00923 2.95521 D8 -0.21018 0.00009 0.00106 0.02203 0.02311 -0.18708 D9 0.48833 -0.00061 -0.00051 -0.07458 -0.07532 0.41301 D10 2.62635 -0.00055 -0.00057 -0.07366 -0.07451 2.55185 D11 -1.61967 -0.00072 -0.00065 -0.08300 -0.08367 -1.70334 D12 -2.73464 0.00029 -0.00124 -0.01288 -0.01423 -2.74887 D13 -0.59661 0.00035 -0.00130 -0.01196 -0.01342 -0.61003 D14 1.44055 0.00018 -0.00138 -0.02131 -0.02258 1.41797 D15 -0.67083 0.00073 0.00078 0.09331 0.09398 -0.57685 D16 1.42421 0.00042 0.00092 0.09709 0.09786 1.52207 D17 -2.81792 0.00043 0.00091 0.09346 0.09438 -2.72354 D18 -2.81791 0.00043 0.00091 0.09347 0.09439 -2.72352 D19 -0.72286 0.00012 0.00105 0.09725 0.09827 -0.62459 D20 1.31819 0.00012 0.00104 0.09362 0.09479 1.41298 D21 1.42423 0.00042 0.00092 0.09708 0.09785 1.52208 D22 -2.76391 0.00011 0.00106 0.10086 0.10173 -2.66218 D23 -0.72285 0.00012 0.00105 0.09723 0.09825 -0.62460 D24 0.48843 -0.00060 -0.00051 -0.07478 -0.07552 0.41291 D25 -2.73473 0.00030 -0.00124 -0.01271 -0.01406 -2.74879 D26 -1.61954 -0.00073 -0.00065 -0.08322 -0.08388 -1.70343 D27 1.44048 0.00018 -0.00138 -0.02114 -0.02242 1.41806 D28 2.62646 -0.00055 -0.00057 -0.07386 -0.07470 2.55176 D29 -0.59670 0.00036 -0.00130 -0.01178 -0.01324 -0.60994 D30 -0.05832 0.00037 -0.00006 0.03029 0.03028 -0.02804 D31 3.09859 0.00027 -0.00043 0.01597 0.01569 3.11428 D32 -3.11366 -0.00059 0.00071 -0.03526 -0.03469 3.13483 D33 0.04324 -0.00069 0.00035 -0.04959 -0.04927 -0.00603 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.135911 0.001800 NO RMS Displacement 0.038925 0.001200 NO Predicted change in Energy=-3.957908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287552 -1.625767 0.254135 2 6 0 -1.023485 -1.438976 -0.144875 3 6 0 -0.332921 -0.135163 0.024310 4 6 0 -0.919155 0.723236 1.136610 5 6 0 -2.385115 0.555549 1.304828 6 6 0 -3.019728 -0.553151 0.904861 7 1 0 0.759150 -0.303523 0.226192 8 1 0 -0.430591 0.453738 2.114136 9 1 0 -0.677587 1.801590 0.935346 10 1 0 -0.405105 0.418435 -0.953030 11 1 0 -0.443550 -2.234446 -0.634069 12 1 0 -2.813751 -2.581782 0.108683 13 1 0 -4.101933 -0.694458 1.049331 14 1 0 -2.914677 1.385428 1.793978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338643 0.000000 3 C 2.468866 1.485069 0.000000 4 C 2.858162 2.515601 1.522409 0.000000 5 C 2.423141 2.816700 2.515612 1.485078 0.000000 6 C 1.452594 2.423142 2.858148 2.468862 1.338627 7 H 3.321371 2.145864 1.123264 2.167902 3.433345 8 H 3.351454 3.006163 2.173411 1.125558 2.117902 9 H 3.847442 3.433335 2.167900 1.123259 2.145877 10 H 3.029788 2.117896 1.125556 2.173418 3.006187 11 H 2.135355 1.099276 2.202882 3.479854 3.913191 12 H 1.100912 2.139007 3.485338 3.945792 3.384869 13 H 2.188984 3.384860 3.945748 3.485334 2.138986 14 H 3.439723 3.913185 3.479854 2.202894 1.099274 6 7 8 9 10 6 C 0.000000 7 H 3.847444 0.000000 8 H 3.029818 2.356535 0.000000 9 H 3.321349 2.645489 1.807556 0.000000 10 H 3.351416 1.807562 3.067475 2.356550 0.000000 11 H 3.439731 2.432077 3.844363 4.336752 2.672263 12 H 2.188988 4.239092 4.349215 4.945758 3.991255 13 H 1.100912 4.945758 3.991355 4.239033 4.349083 14 H 2.135334 4.336763 2.672308 2.432080 3.844357 11 12 13 14 11 H 0.000000 12 H 2.508023 0.000000 13 H 4.311515 2.471077 0.000000 14 H 5.010526 4.311515 2.507988 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263558 0.722052 -0.078454 2 6 0 -0.114275 1.407623 -0.045203 3 6 0 1.191076 0.738189 0.185765 4 6 0 1.191081 -0.738197 -0.185737 5 6 0 -0.114297 -1.407628 0.045142 6 6 0 -1.263554 -0.722045 0.078434 7 1 0 1.998355 1.263137 -0.392554 8 1 0 1.443147 -0.849362 -1.277060 9 1 0 1.998325 -1.263149 0.392616 10 1 0 1.443079 0.849366 1.277099 11 1 0 -0.083765 2.499674 -0.167276 12 1 0 -2.237103 1.215103 -0.223771 13 1 0 -2.237079 -1.215070 0.223979 14 1 0 -0.083803 -2.499669 0.167289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1482357 5.0666667 2.6831649 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8833667514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279566364079E-01 A.U. after 11 cycles Convg = 0.2888D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006890200 -0.001111468 0.001762112 2 6 0.005983623 0.000718221 -0.000243702 3 6 0.000016154 0.000764954 0.000988937 4 6 0.000716858 -0.000269348 -0.000977559 5 6 0.002866011 0.005331910 0.000239889 6 6 -0.003559417 -0.006023594 -0.001782170 7 1 -0.000773101 0.000094470 0.000166029 8 1 0.000420166 0.000242003 -0.000008929 9 1 -0.000195461 -0.000751888 -0.000167152 10 1 0.000378045 0.000303096 0.000008839 11 1 -0.000004800 -0.000041329 -0.000902940 12 1 0.000337666 0.000665776 0.000063274 13 1 0.000743814 0.000066358 -0.000053964 14 1 -0.000039356 0.000010839 0.000907336 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890200 RMS 0.002096649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006245699 RMS 0.001116542 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.17D-04 DEPred=-3.96D-04 R= 8.02D-01 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 4.0363D+00 1.0985D+00 Trust test= 8.02D-01 RLast= 3.66D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00566 0.00567 0.00599 0.01126 Eigenvalues --- 0.01778 0.02783 0.03503 0.04169 0.05572 Eigenvalues --- 0.05961 0.09519 0.09529 0.09764 0.12160 Eigenvalues --- 0.15296 0.15996 0.16000 0.16062 0.20501 Eigenvalues --- 0.20996 0.22000 0.29051 0.29476 0.30735 Eigenvalues --- 0.30842 0.31287 0.31390 0.31436 0.31474 Eigenvalues --- 0.35673 0.37230 0.37230 0.37320 0.41717 Eigenvalues --- 0.69088 RFO step: Lambda=-3.28296857D-04 EMin= 1.79051139D-03 Quartic linear search produced a step of -0.05105. Iteration 1 RMS(Cart)= 0.03223031 RMS(Int)= 0.00051553 Iteration 2 RMS(Cart)= 0.00061870 RMS(Int)= 0.00009979 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52967 0.00622 0.00034 0.00883 0.00921 2.53888 R2 2.74501 -0.00109 -0.00011 -0.00416 -0.00419 2.74081 R3 2.08042 -0.00075 -0.00008 -0.00211 -0.00219 2.07823 R4 2.80637 0.00047 0.00007 -0.00048 -0.00044 2.80593 R5 2.07733 0.00043 -0.00002 0.00093 0.00091 2.07824 R6 2.87694 -0.00140 -0.00018 -0.00299 -0.00327 2.87367 R7 2.12266 -0.00074 -0.00022 0.00081 0.00059 2.12326 R8 2.12699 0.00012 -0.00008 0.00036 0.00028 2.12728 R9 2.80639 0.00047 0.00007 -0.00051 -0.00047 2.80592 R10 2.12700 0.00012 -0.00008 0.00036 0.00028 2.12728 R11 2.12265 -0.00073 -0.00022 0.00082 0.00060 2.12325 R12 2.52964 0.00625 0.00034 0.00881 0.00920 2.53884 R13 2.07733 0.00043 -0.00002 0.00093 0.00091 2.07824 R14 2.08042 -0.00075 -0.00008 -0.00211 -0.00219 2.07823 A1 2.10187 -0.00074 -0.00004 0.00043 0.00026 2.10213 A2 2.13309 0.00038 0.00006 -0.00150 -0.00138 2.13171 A3 2.04822 0.00036 -0.00002 0.00108 0.00112 2.04934 A4 2.12663 0.00017 -0.00054 0.00595 0.00518 2.13181 A5 2.12921 -0.00004 0.00012 -0.00372 -0.00348 2.12573 A6 2.02716 -0.00014 0.00027 -0.00243 -0.00205 2.02512 A7 1.98144 0.00060 -0.00072 0.01017 0.00905 1.99049 A8 1.91875 -0.00015 0.00029 -0.00451 -0.00408 1.91467 A9 1.87871 0.00006 0.00029 0.00108 0.00148 1.88019 A10 1.90453 -0.00031 0.00019 -0.00493 -0.00458 1.89995 A11 1.90963 -0.00029 -0.00014 -0.00048 -0.00057 1.90906 A12 1.86725 0.00007 0.00012 -0.00190 -0.00183 1.86542 A13 1.98145 0.00060 -0.00072 0.01017 0.00906 1.99050 A14 1.90962 -0.00029 -0.00014 -0.00047 -0.00057 1.90905 A15 1.90453 -0.00031 0.00019 -0.00493 -0.00458 1.89996 A16 1.87870 0.00007 0.00029 0.00109 0.00149 1.88019 A17 1.91876 -0.00015 0.00029 -0.00453 -0.00410 1.91466 A18 1.86725 0.00007 0.00012 -0.00189 -0.00182 1.86542 A19 2.12663 0.00017 -0.00054 0.00595 0.00518 2.13181 A20 2.02717 -0.00014 0.00027 -0.00244 -0.00205 2.02512 A21 2.12920 -0.00004 0.00012 -0.00371 -0.00348 2.12573 A22 2.10189 -0.00074 -0.00005 0.00040 0.00024 2.10212 A23 2.04822 0.00036 -0.00002 0.00109 0.00113 2.04935 A24 2.13308 0.00038 0.00006 -0.00149 -0.00137 2.13171 D1 -0.02815 -0.00002 -0.00153 0.00061 -0.00097 -0.02912 D2 3.13491 0.00029 0.00176 0.01211 0.01382 -3.13446 D3 3.11396 0.00007 -0.00078 -0.00315 -0.00396 3.11000 D4 -0.00616 0.00038 0.00252 0.00835 0.01083 0.00467 D5 -0.18588 0.00040 0.00025 0.02431 0.02453 -0.16135 D6 2.95501 0.00032 -0.00046 0.02864 0.02815 2.98316 D7 2.95521 0.00032 -0.00047 0.02789 0.02738 2.98259 D8 -0.18708 0.00024 -0.00118 0.03222 0.03100 -0.15608 D9 0.41301 0.00009 0.00384 -0.04367 -0.03988 0.37314 D10 2.55185 0.00000 0.00380 -0.04625 -0.04251 2.50934 D11 -1.70334 0.00003 0.00427 -0.05030 -0.04602 -1.74936 D12 -2.74887 -0.00021 0.00073 -0.05456 -0.05388 -2.80275 D13 -0.61003 -0.00030 0.00069 -0.05714 -0.05651 -0.66655 D14 1.41797 -0.00026 0.00115 -0.06119 -0.06003 1.35794 D15 -0.57685 -0.00010 -0.00480 0.06272 0.05794 -0.51891 D16 1.52207 0.00018 -0.00500 0.07051 0.06548 1.58756 D17 -2.72354 -0.00009 -0.00482 0.06517 0.06038 -2.66316 D18 -2.72352 -0.00009 -0.00482 0.06514 0.06036 -2.66316 D19 -0.62459 0.00018 -0.00502 0.07293 0.06790 -0.55669 D20 1.41298 -0.00008 -0.00484 0.06759 0.06280 1.47578 D21 1.52208 0.00018 -0.00500 0.07050 0.06547 1.58755 D22 -2.66218 0.00045 -0.00519 0.07828 0.07301 -2.58917 D23 -0.62460 0.00018 -0.00502 0.07294 0.06791 -0.55669 D24 0.41291 0.00009 0.00386 -0.04343 -0.03963 0.37328 D25 -2.74879 -0.00021 0.00072 -0.05479 -0.05412 -2.80291 D26 -1.70343 0.00003 0.00428 -0.05008 -0.04579 -1.74922 D27 1.41806 -0.00027 0.00114 -0.06143 -0.06028 1.35778 D28 2.55176 0.00000 0.00381 -0.04602 -0.04227 2.50949 D29 -0.60994 -0.00030 0.00068 -0.05737 -0.05676 -0.66670 D30 -0.02804 -0.00002 -0.00155 0.00037 -0.00122 -0.02927 D31 3.11428 0.00006 -0.00080 -0.00418 -0.00502 3.10926 D32 3.13483 0.00029 0.00177 0.01236 0.01407 -3.13428 D33 -0.00603 0.00038 0.00252 0.00781 0.01028 0.00425 Item Value Threshold Converged? Maximum Force 0.006246 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.108357 0.001800 NO RMS Displacement 0.032191 0.001200 NO Predicted change in Energy=-1.797641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297376 -1.625052 0.244597 2 6 0 -1.027510 -1.437465 -0.151995 3 6 0 -0.323660 -0.143833 0.037340 4 6 0 -0.923874 0.734996 1.123559 5 6 0 -2.385249 0.551368 1.311675 6 6 0 -3.022735 -0.562442 0.914155 7 1 0 0.757303 -0.332538 0.278869 8 1 0 -0.421073 0.511078 2.105531 9 1 0 -0.705139 1.810448 0.882770 10 1 0 -0.348008 0.406512 -0.944364 11 1 0 -0.458996 -2.225333 -0.667286 12 1 0 -2.828166 -2.573744 0.078169 13 1 0 -4.099665 -0.711024 1.080288 14 1 0 -2.911854 1.367737 1.827129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343516 0.000000 3 C 2.476392 1.484835 0.000000 4 C 2.868607 2.521382 1.520680 0.000000 5 C 2.425527 2.818021 2.521385 1.484831 0.000000 6 C 1.450377 2.425544 2.868631 2.476371 1.343497 7 H 3.317052 2.142910 1.123579 2.163213 3.423977 8 H 3.398034 3.043191 2.171592 1.125708 2.118919 9 H 3.839941 3.423974 2.163213 1.123575 2.142898 10 H 3.056291 2.118920 1.125706 2.171596 3.043197 11 H 2.138108 1.099758 2.201694 3.490958 3.916224 12 H 1.099751 2.141604 3.489797 3.958147 3.388810 13 H 2.186795 3.388860 3.958239 3.489769 2.141587 14 H 3.440753 3.916229 3.490979 2.201689 1.099756 6 7 8 9 10 6 C 0.000000 7 H 3.839940 0.000000 8 H 3.056218 2.331728 0.000000 9 H 3.317054 2.663799 1.806710 0.000000 10 H 3.398107 1.806711 3.052562 2.331737 0.000000 11 H 3.440773 2.440751 3.895882 4.330218 2.648716 12 H 2.186792 4.233069 4.406860 4.937182 4.009823 13 H 1.099752 4.937171 4.009575 4.233160 4.407157 14 H 2.138086 4.330215 2.648653 2.440779 3.895951 11 12 13 14 11 H 0.000000 12 H 2.507999 0.000000 13 H 4.312959 2.467929 0.000000 14 H 5.014855 4.312903 2.507970 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269387 0.722103 -0.070371 2 6 0 -0.114680 1.408374 -0.043546 3 6 0 1.195732 0.741935 0.164815 4 6 0 1.195300 -0.742579 -0.164860 5 6 0 -0.115450 -1.408298 0.043647 6 6 0 -1.269775 -0.721421 0.070445 7 1 0 1.982532 1.251339 -0.454766 8 1 0 1.484801 -0.885841 -1.243231 9 1 0 1.981884 -1.252423 0.454628 10 1 0 1.485431 0.885044 1.243151 11 1 0 -0.089036 2.503453 -0.141588 12 1 0 -2.242470 1.218981 -0.195572 13 1 0 -2.243169 -1.217835 0.195071 14 1 0 -0.090413 -2.503404 0.141528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1486810 5.0423241 2.6675725 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7766020240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277606415250E-01 A.U. after 11 cycles Convg = 0.5067D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313249 0.000484885 -0.000470935 2 6 -0.000332288 0.000412261 0.000533711 3 6 -0.000055192 -0.000592012 0.000550303 4 6 -0.000569311 0.000173459 -0.000564914 5 6 0.000275598 -0.000449105 -0.000509485 6 6 0.000559513 0.000079025 0.000489934 7 1 -0.000478682 -0.000074958 -0.000171145 8 1 0.000058208 0.000150661 0.000089153 9 1 -0.000241528 -0.000416378 0.000169732 10 1 0.000162646 0.000002117 -0.000089138 11 1 -0.000006341 0.000019429 -0.000145731 12 1 0.000222320 0.000002024 0.000005480 13 1 0.000077400 0.000216403 -0.000028739 14 1 0.000014410 -0.000007811 0.000141774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592012 RMS 0.000319397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000792391 RMS 0.000219972 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.96D-04 DEPred=-1.80D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.0363D+00 8.0769D-01 Trust test= 1.09D+00 RLast= 2.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00567 0.00567 0.00592 0.01124 Eigenvalues --- 0.01741 0.02776 0.03461 0.04160 0.05560 Eigenvalues --- 0.05916 0.09597 0.09697 0.09839 0.12233 Eigenvalues --- 0.15267 0.15989 0.16000 0.16040 0.20654 Eigenvalues --- 0.21171 0.22000 0.29095 0.29504 0.30796 Eigenvalues --- 0.30842 0.31390 0.31405 0.31449 0.31474 Eigenvalues --- 0.35809 0.37230 0.37230 0.37311 0.40814 Eigenvalues --- 0.81437 RFO step: Lambda=-5.29975182D-05 EMin= 1.38944149D-03 Quartic linear search produced a step of 0.23710. Iteration 1 RMS(Cart)= 0.02381462 RMS(Int)= 0.00029837 Iteration 2 RMS(Cart)= 0.00034528 RMS(Int)= 0.00009903 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53888 -0.00079 0.00218 -0.00263 -0.00041 2.53847 R2 2.74081 -0.00019 -0.00099 0.00021 -0.00070 2.74011 R3 2.07823 -0.00011 -0.00052 0.00022 -0.00030 2.07792 R4 2.80593 -0.00077 -0.00010 -0.00302 -0.00316 2.80277 R5 2.07824 0.00005 0.00022 0.00045 0.00067 2.07891 R6 2.87367 -0.00026 -0.00077 -0.00019 -0.00106 2.87261 R7 2.12326 -0.00048 0.00014 -0.00090 -0.00076 2.12250 R8 2.12728 0.00008 0.00007 0.00026 0.00032 2.12760 R9 2.80592 -0.00077 -0.00011 -0.00300 -0.00314 2.80278 R10 2.12728 0.00007 0.00007 0.00025 0.00032 2.12760 R11 2.12325 -0.00048 0.00014 -0.00089 -0.00075 2.12250 R12 2.53884 -0.00077 0.00218 -0.00254 -0.00032 2.53852 R13 2.07824 0.00005 0.00022 0.00046 0.00068 2.07891 R14 2.07823 -0.00011 -0.00052 0.00022 -0.00030 2.07793 A1 2.10213 0.00002 0.00006 0.00065 0.00060 2.10272 A2 2.13171 -0.00019 -0.00033 -0.00136 -0.00163 2.13008 A3 2.04934 0.00017 0.00027 0.00071 0.00103 2.05038 A4 2.13181 0.00000 0.00123 0.00272 0.00371 2.13552 A5 2.12573 0.00002 -0.00082 -0.00048 -0.00120 2.12454 A6 2.02512 -0.00002 -0.00049 -0.00227 -0.00265 2.02247 A7 1.99049 0.00002 0.00215 0.00450 0.00624 1.99674 A8 1.91467 -0.00008 -0.00097 -0.00327 -0.00411 1.91056 A9 1.88019 -0.00005 0.00035 -0.00108 -0.00062 1.87957 A10 1.89995 0.00014 -0.00109 0.00053 -0.00041 1.89954 A11 1.90906 0.00002 -0.00014 0.00059 0.00052 1.90958 A12 1.86542 -0.00006 -0.00043 -0.00165 -0.00214 1.86328 A13 1.99050 0.00001 0.00215 0.00450 0.00624 1.99674 A14 1.90905 0.00002 -0.00013 0.00061 0.00054 1.90959 A15 1.89996 0.00014 -0.00109 0.00051 -0.00043 1.89952 A16 1.88019 -0.00005 0.00035 -0.00111 -0.00065 1.87954 A17 1.91466 -0.00008 -0.00097 -0.00324 -0.00409 1.91057 A18 1.86542 -0.00006 -0.00043 -0.00165 -0.00214 1.86328 A19 2.13181 -0.00001 0.00123 0.00275 0.00374 2.13554 A20 2.02512 -0.00002 -0.00049 -0.00226 -0.00264 2.02248 A21 2.12573 0.00002 -0.00082 -0.00046 -0.00117 2.12455 A22 2.10212 0.00002 0.00006 0.00067 0.00060 2.10273 A23 2.04935 0.00017 0.00027 0.00070 0.00103 2.05037 A24 2.13171 -0.00019 -0.00033 -0.00136 -0.00163 2.13008 D1 -0.02912 -0.00011 -0.00023 -0.00199 -0.00224 -0.03136 D2 -3.13446 -0.00005 0.00328 -0.00100 0.00224 -3.13221 D3 3.11000 0.00001 -0.00094 0.00030 -0.00064 3.10936 D4 0.00467 0.00008 0.00257 0.00129 0.00384 0.00851 D5 -0.16135 0.00017 0.00582 0.01495 0.02077 -0.14058 D6 2.98316 0.00003 0.00667 0.00938 0.01605 2.99921 D7 2.98259 0.00005 0.00649 0.01276 0.01925 3.00184 D8 -0.15608 -0.00009 0.00735 0.00720 0.01453 -0.14155 D9 0.37314 -0.00006 -0.00945 -0.02246 -0.03196 0.34118 D10 2.50934 0.00008 -0.01008 -0.02106 -0.03121 2.47814 D11 -1.74936 -0.00006 -0.01091 -0.02535 -0.03625 -1.78561 D12 -2.80275 -0.00012 -0.01278 -0.02337 -0.03618 -2.83893 D13 -0.66655 0.00002 -0.01340 -0.02197 -0.03542 -0.70197 D14 1.35794 -0.00012 -0.01423 -0.02626 -0.04047 1.31747 D15 -0.51891 0.00010 0.01374 0.03352 0.04728 -0.47163 D16 1.58756 0.00007 0.01553 0.03557 0.05107 1.63863 D17 -2.66316 0.00009 0.01432 0.03422 0.04857 -2.61459 D18 -2.66316 0.00009 0.01431 0.03424 0.04858 -2.61457 D19 -0.55669 0.00005 0.01610 0.03629 0.05238 -0.50431 D20 1.47578 0.00008 0.01489 0.03493 0.04987 1.52565 D21 1.58755 0.00007 0.01552 0.03560 0.05109 1.63864 D22 -2.58917 0.00003 0.01731 0.03764 0.05488 -2.53428 D23 -0.55669 0.00006 0.01610 0.03629 0.05238 -0.50431 D24 0.37328 -0.00006 -0.00940 -0.02330 -0.03274 0.34053 D25 -2.80291 -0.00011 -0.01283 -0.02221 -0.03507 -2.83798 D26 -1.74922 -0.00006 -0.01086 -0.02620 -0.03704 -1.78626 D27 1.35778 -0.00012 -0.01429 -0.02510 -0.03937 1.31841 D28 2.50949 0.00007 -0.01002 -0.02191 -0.03199 2.47749 D29 -0.66670 0.00002 -0.01346 -0.02081 -0.03432 -0.70102 D30 -0.02927 -0.00011 -0.00029 -0.00112 -0.00143 -0.03069 D31 3.10926 0.00003 -0.00119 0.00472 0.00352 3.11278 D32 -3.13428 -0.00006 0.00334 -0.00225 0.00106 -3.13323 D33 0.00425 0.00009 0.00244 0.00359 0.00600 0.01025 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.082254 0.001800 NO RMS Displacement 0.023805 0.001200 NO Predicted change in Energy=-3.247369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302125 -1.622514 0.235889 2 6 0 -1.031781 -1.435049 -0.158496 3 6 0 -0.318083 -0.151239 0.047027 4 6 0 -0.928612 0.742970 1.113990 5 6 0 -2.384256 0.546040 1.319195 6 6 0 -3.021770 -0.568338 0.923884 7 1 0 0.752843 -0.357182 0.315793 8 1 0 -0.415770 0.554605 2.098425 9 1 0 -0.730147 1.815354 0.845411 10 1 0 -0.306443 0.395141 -0.937317 11 1 0 -0.469446 -2.217381 -0.689517 12 1 0 -2.836111 -2.566447 0.054369 13 1 0 -4.096076 -0.720353 1.102376 14 1 0 -2.908224 1.355103 1.849407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343301 0.000000 3 C 2.477246 1.483164 0.000000 4 C 2.872823 2.524605 1.520120 0.000000 5 C 2.425474 2.817352 2.524615 1.483168 0.000000 6 C 1.450005 2.425446 2.872765 2.477292 1.343329 7 H 3.307610 2.138137 1.123178 2.162116 3.415262 8 H 3.430339 3.071137 2.171633 1.125877 2.117123 9 H 3.829044 3.415251 2.162106 1.123180 2.138156 10 H 3.070846 2.117139 1.125878 2.171622 3.071144 11 H 2.137511 1.100112 2.198716 3.496734 3.916365 12 H 1.099590 2.140321 3.489090 3.964036 3.389916 13 H 2.186996 3.389762 3.963696 3.489165 2.140348 14 H 3.440494 3.916332 3.496637 2.198728 1.100114 6 7 8 9 10 6 C 0.000000 7 H 3.829108 0.000000 8 H 3.071121 2.318359 0.000000 9 H 3.307520 2.683220 1.805094 0.000000 10 H 3.430068 1.805093 3.041892 2.318329 0.000000 11 H 3.440460 2.442330 3.931845 4.322837 2.629305 12 H 2.186999 4.222533 4.447153 4.925547 4.019162 13 H 1.099591 4.925710 4.020234 4.222005 4.445896 14 H 2.137547 4.322882 2.629665 2.442102 3.931491 11 12 13 14 11 H 0.000000 12 H 2.505257 0.000000 13 H 4.313283 2.468581 0.000000 14 H 5.015616 4.313457 2.505307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271688 0.721296 -0.063133 2 6 0 -0.117363 1.407967 -0.041362 3 6 0 1.196360 0.746306 0.148667 4 6 0 1.197584 -0.744491 -0.148465 5 6 0 -0.115218 -1.408184 0.040884 6 6 0 -1.270593 -0.723231 0.062786 7 1 0 1.964587 1.246097 -0.500614 8 1 0 1.515491 -0.913152 -1.215277 9 1 0 1.966261 -1.243083 0.501207 10 1 0 1.513477 0.915440 1.215640 11 1 0 -0.094851 2.504551 -0.126468 12 1 0 -2.245260 1.220128 -0.174585 13 1 0 -2.243223 -1.223301 0.176900 14 1 0 -0.090972 -2.504659 0.126931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1494310 5.0412976 2.6612418 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7617166581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277201829650E-01 A.U. after 10 cycles Convg = 0.9680D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330698 0.000355388 -0.000114257 2 6 -0.000826205 -0.000256000 -0.000099583 3 6 0.000383939 -0.000091228 0.000253250 4 6 0.000066932 0.000351856 -0.000176288 5 6 -0.000575674 -0.000659698 -0.000005596 6 6 0.000445205 0.000275379 0.000009160 7 1 0.000102141 -0.000020775 -0.000044687 8 1 0.000097335 0.000002349 0.000066422 9 1 0.000007587 0.000101618 0.000046998 10 1 0.000032175 0.000078081 -0.000069565 11 1 -0.000017222 -0.000063142 0.000056787 12 1 0.000040948 -0.000077507 0.000044333 13 1 -0.000030116 0.000016107 0.000060240 14 1 -0.000057743 -0.000012427 -0.000027214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826205 RMS 0.000244183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000560291 RMS 0.000132543 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.05D-05 DEPred=-3.25D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 4.0363D+00 5.9731D-01 Trust test= 1.25D+00 RLast= 1.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00567 0.00583 0.00597 0.01122 Eigenvalues --- 0.01810 0.02783 0.03429 0.04120 0.05546 Eigenvalues --- 0.05889 0.09659 0.09787 0.09871 0.12286 Eigenvalues --- 0.15278 0.15987 0.16000 0.16085 0.20798 Eigenvalues --- 0.21303 0.22000 0.29130 0.29857 0.30706 Eigenvalues --- 0.30843 0.31390 0.31426 0.31474 0.33543 Eigenvalues --- 0.35855 0.37230 0.37230 0.37296 0.43241 Eigenvalues --- 0.83389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.39636614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32379 -0.32379 Iteration 1 RMS(Cart)= 0.01492496 RMS(Int)= 0.00012388 Iteration 2 RMS(Cart)= 0.00013907 RMS(Int)= 0.00005489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005489 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53847 -0.00052 -0.00013 -0.00045 -0.00056 2.53791 R2 2.74011 -0.00021 -0.00023 -0.00139 -0.00157 2.73854 R3 2.07792 0.00004 -0.00010 0.00019 0.00009 2.07802 R4 2.80277 0.00038 -0.00102 0.00174 0.00069 2.80347 R5 2.07891 0.00001 0.00022 0.00021 0.00042 2.07933 R6 2.87261 0.00024 -0.00034 0.00083 0.00043 2.87304 R7 2.12250 0.00009 -0.00025 0.00071 0.00047 2.12297 R8 2.12760 0.00010 0.00011 0.00042 0.00052 2.12812 R9 2.80278 0.00038 -0.00102 0.00167 0.00064 2.80342 R10 2.12760 0.00010 0.00010 0.00043 0.00053 2.12813 R11 2.12250 0.00009 -0.00024 0.00070 0.00046 2.12296 R12 2.53852 -0.00056 -0.00010 -0.00069 -0.00077 2.53776 R13 2.07891 0.00001 0.00022 0.00019 0.00041 2.07932 R14 2.07793 0.00004 -0.00010 0.00018 0.00008 2.07801 A1 2.10272 0.00012 0.00019 0.00046 0.00059 2.10331 A2 2.13008 -0.00010 -0.00053 -0.00035 -0.00086 2.12922 A3 2.05038 -0.00002 0.00034 -0.00011 0.00025 2.05062 A4 2.13552 0.00004 0.00120 0.00178 0.00284 2.13836 A5 2.12454 -0.00008 -0.00039 -0.00094 -0.00127 2.12327 A6 2.02247 0.00004 -0.00086 -0.00056 -0.00136 2.02110 A7 1.99674 -0.00015 0.00202 0.00133 0.00312 1.99986 A8 1.91056 0.00009 -0.00133 0.00005 -0.00122 1.90933 A9 1.87957 0.00001 -0.00020 -0.00039 -0.00052 1.87905 A10 1.89954 0.00010 -0.00013 0.00054 0.00049 1.90003 A11 1.90958 0.00000 0.00017 -0.00095 -0.00074 1.90884 A12 1.86328 -0.00005 -0.00069 -0.00073 -0.00146 1.86183 A13 1.99674 -0.00015 0.00202 0.00126 0.00306 1.99980 A14 1.90959 -0.00001 0.00018 -0.00106 -0.00084 1.90875 A15 1.89952 0.00010 -0.00014 0.00066 0.00060 1.90012 A16 1.87954 0.00002 -0.00021 -0.00022 -0.00036 1.87918 A17 1.91057 0.00008 -0.00132 -0.00006 -0.00132 1.90925 A18 1.86328 -0.00005 -0.00069 -0.00073 -0.00145 1.86183 A19 2.13554 0.00005 0.00121 0.00156 0.00265 2.13819 A20 2.02248 0.00003 -0.00085 -0.00064 -0.00143 2.02104 A21 2.12455 -0.00008 -0.00038 -0.00103 -0.00135 2.12321 A22 2.10273 0.00012 0.00020 0.00040 0.00054 2.10326 A23 2.05037 -0.00002 0.00033 -0.00007 0.00028 2.05066 A24 2.13008 -0.00011 -0.00053 -0.00032 -0.00083 2.12925 D1 -0.03136 0.00001 -0.00072 0.00376 0.00304 -0.02832 D2 -3.13221 -0.00005 0.00073 -0.00478 -0.00407 -3.13628 D3 3.10936 0.00006 -0.00021 0.01225 0.01205 3.12141 D4 0.00851 0.00001 0.00124 0.00371 0.00494 0.01345 D5 -0.14058 0.00001 0.00672 0.00445 0.01119 -0.12939 D6 2.99921 0.00003 0.00520 0.01343 0.01864 3.01785 D7 3.00184 -0.00004 0.00623 -0.00366 0.00257 3.00442 D8 -0.14155 -0.00002 0.00470 0.00532 0.01002 -0.13153 D9 0.34118 -0.00008 -0.01035 -0.01414 -0.02452 0.31666 D10 2.47814 0.00001 -0.01010 -0.01246 -0.02260 2.45553 D11 -1.78561 0.00001 -0.01174 -0.01351 -0.02525 -1.81086 D12 -2.83893 -0.00003 -0.01171 -0.00608 -0.01781 -2.85674 D13 -0.70197 0.00006 -0.01147 -0.00439 -0.01589 -0.71786 D14 1.31747 0.00006 -0.01310 -0.00545 -0.01853 1.29893 D15 -0.47163 0.00016 0.01531 0.01666 0.03197 -0.43967 D16 1.63863 0.00008 0.01654 0.01645 0.03296 1.67159 D17 -2.61459 0.00008 0.01573 0.01536 0.03109 -2.58350 D18 -2.61457 0.00008 0.01573 0.01526 0.03100 -2.58357 D19 -0.50431 0.00000 0.01696 0.01504 0.03199 -0.47232 D20 1.52565 0.00000 0.01615 0.01395 0.03013 1.55578 D21 1.63864 0.00008 0.01654 0.01636 0.03288 1.67152 D22 -2.53428 0.00000 0.01777 0.01614 0.03387 -2.50041 D23 -0.50431 0.00000 0.01696 0.01505 0.03200 -0.47231 D24 0.34053 -0.00006 -0.01060 -0.00950 -0.02014 0.32040 D25 -2.83798 -0.00006 -0.01136 -0.01272 -0.02409 -2.86207 D26 -1.78626 0.00003 -0.01199 -0.00881 -0.02080 -1.80706 D27 1.31841 0.00003 -0.01275 -0.01202 -0.02476 1.29365 D28 2.47749 0.00003 -0.01036 -0.00780 -0.01820 2.45930 D29 -0.70102 0.00003 -0.01111 -0.01101 -0.02215 -0.72318 D30 -0.03069 -0.00001 -0.00046 -0.00106 -0.00153 -0.03222 D31 3.11278 -0.00003 0.00114 -0.01046 -0.00932 3.10346 D32 -3.13323 -0.00001 0.00034 0.00233 0.00265 -3.13058 D33 0.01025 -0.00003 0.00194 -0.00708 -0.00514 0.00511 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.054612 0.001800 NO RMS Displacement 0.014918 0.001200 NO Predicted change in Energy=-9.092565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306527 -1.619367 0.227816 2 6 0 -1.036337 -1.432138 -0.166167 3 6 0 -0.313416 -0.155293 0.052731 4 6 0 -0.931249 0.748533 1.107642 5 6 0 -2.384852 0.543340 1.321461 6 6 0 -3.022216 -0.570843 0.926737 7 1 0 0.750702 -0.373420 0.339364 8 1 0 -0.413592 0.579874 2.093451 9 1 0 -0.743433 1.819193 0.823941 10 1 0 -0.277543 0.390162 -0.931857 11 1 0 -0.476929 -2.213380 -0.702320 12 1 0 -2.840308 -2.563132 0.044542 13 1 0 -4.092913 -0.729403 1.120813 14 1 0 -2.907389 1.346583 1.862281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343004 0.000000 3 C 2.479245 1.483530 0.000000 4 C 2.876184 2.527638 1.520347 0.000000 5 C 2.424767 2.816744 2.527571 1.483505 0.000000 6 C 1.449174 2.424868 2.876485 2.479037 1.342923 7 H 3.303253 2.137745 1.123426 2.162865 3.411256 8 H 3.449704 3.088993 2.171416 1.126159 2.117350 9 H 3.823915 3.411343 2.162932 1.123421 2.137659 10 H 3.082178 2.117269 1.126153 2.171477 3.088957 11 H 2.136688 1.100335 2.198308 3.500757 3.916041 12 H 1.099639 2.139593 3.490407 3.967595 3.389415 13 H 2.186471 3.390105 3.969257 3.490070 2.139534 14 H 3.439385 3.916213 3.501257 2.198244 1.100331 6 7 8 9 10 6 C 0.000000 7 H 3.823467 0.000000 8 H 3.080631 2.311098 0.000000 9 H 3.303891 2.697185 1.804540 0.000000 10 H 3.451251 1.804536 3.034302 2.311278 0.000000 11 H 3.439513 2.444921 3.952546 4.319971 2.621236 12 H 2.186453 4.216292 4.468274 4.920277 4.030269 13 H 1.099636 4.919146 4.024628 4.219300 4.474810 14 H 2.136574 4.319643 2.619218 2.446266 3.954495 11 12 13 14 11 H 0.000000 12 H 2.503136 0.000000 13 H 4.312928 2.467781 0.000000 14 H 5.015741 4.312140 2.502990 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269875 0.726604 -0.057585 2 6 0 -0.112932 1.408323 -0.037552 3 6 0 1.201614 0.743392 0.137656 4 6 0 1.196039 -0.751610 -0.138740 5 6 0 -0.122592 -1.407330 0.040232 6 6 0 -1.274843 -0.717838 0.059319 7 1 0 1.959734 1.233561 -0.530980 8 1 0 1.528734 -0.936620 -1.198608 9 1 0 1.952557 -1.247132 0.527753 10 1 0 1.538520 0.926174 1.196573 11 1 0 -0.087560 2.505278 -0.119926 12 1 0 -2.241019 1.230185 -0.169343 13 1 0 -2.250328 -1.215872 0.157247 14 1 0 -0.105105 -2.504819 0.117305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1503503 5.0352999 2.6562100 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7341175256 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277172129218E-01 A.U. after 10 cycles Convg = 0.9571D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579626 -0.000181928 0.000146195 2 6 -0.000048469 -0.000070013 0.000166327 3 6 -0.000098899 -0.000094683 -0.000267151 4 6 -0.000198463 0.000151104 -0.000148146 5 6 0.000081413 -0.000208764 0.000414712 6 6 0.000111176 0.000188362 0.000399659 7 1 -0.000039456 -0.000065698 -0.000005978 8 1 -0.000060163 -0.000011298 -0.000030030 9 1 -0.000020986 -0.000010018 -0.000006409 10 1 -0.000004048 0.000011189 0.000045471 11 1 -0.000040131 0.000063566 -0.000016739 12 1 -0.000118440 0.000042112 -0.000281071 13 1 -0.000142086 0.000139596 -0.000253844 14 1 -0.000001076 0.000046473 -0.000162997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579626 RMS 0.000174323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000305134 RMS 0.000094922 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.97D-06 DEPred=-9.09D-06 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00567 0.00584 0.01117 0.01603 Eigenvalues --- 0.01945 0.02789 0.03412 0.04023 0.05540 Eigenvalues --- 0.05879 0.09690 0.09829 0.09886 0.12354 Eigenvalues --- 0.15250 0.15988 0.15999 0.16085 0.21054 Eigenvalues --- 0.21390 0.22000 0.29158 0.29863 0.30819 Eigenvalues --- 0.30915 0.31390 0.31424 0.31474 0.34437 Eigenvalues --- 0.36056 0.37230 0.37230 0.37453 0.42664 Eigenvalues --- 0.78619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.76476600D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.41472 0.94139 -0.35611 Iteration 1 RMS(Cart)= 0.00453200 RMS(Int)= 0.00004644 Iteration 2 RMS(Cart)= 0.00001956 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53791 -0.00028 0.00018 -0.00054 -0.00034 2.53757 R2 2.73854 0.00031 0.00067 -0.00077 -0.00006 2.73848 R3 2.07802 0.00007 -0.00016 0.00024 0.00008 2.07810 R4 2.80347 -0.00018 -0.00153 0.00150 -0.00004 2.80342 R5 2.07933 -0.00006 -0.00001 0.00007 0.00006 2.07939 R6 2.87304 0.00012 -0.00063 0.00087 0.00020 2.87324 R7 2.12297 -0.00003 -0.00054 0.00064 0.00009 2.12306 R8 2.12812 -0.00003 -0.00019 0.00027 0.00008 2.12820 R9 2.80342 -0.00017 -0.00149 0.00153 0.00002 2.80344 R10 2.12813 -0.00005 -0.00020 0.00027 0.00007 2.12820 R11 2.12296 -0.00001 -0.00053 0.00064 0.00011 2.12306 R12 2.53776 -0.00016 0.00034 -0.00054 -0.00019 2.53757 R13 2.07932 -0.00005 0.00000 0.00006 0.00006 2.07939 R14 2.07801 0.00007 -0.00016 0.00024 0.00008 2.07809 A1 2.10331 0.00004 -0.00013 0.00031 0.00012 2.10343 A2 2.12922 -0.00003 -0.00008 -0.00014 -0.00020 2.12902 A3 2.05062 0.00000 0.00023 -0.00014 0.00010 2.05073 A4 2.13836 -0.00006 -0.00034 0.00089 0.00044 2.13881 A5 2.12327 0.00004 0.00032 -0.00063 -0.00027 2.12301 A6 2.02110 0.00002 -0.00014 -0.00025 -0.00035 2.02076 A7 1.99986 0.00005 0.00040 0.00057 0.00080 2.00065 A8 1.90933 -0.00008 -0.00075 0.00019 -0.00051 1.90883 A9 1.87905 0.00002 0.00008 -0.00014 -0.00001 1.87903 A10 1.90003 0.00004 -0.00043 0.00059 0.00022 1.90025 A11 1.90884 -0.00005 0.00062 -0.00093 -0.00028 1.90856 A12 1.86183 0.00002 0.00009 -0.00036 -0.00029 1.86153 A13 1.99980 0.00004 0.00043 0.00063 0.00089 2.00069 A14 1.90875 0.00001 0.00069 -0.00088 -0.00016 1.90859 A15 1.90012 -0.00001 -0.00051 0.00053 0.00009 1.90021 A16 1.87918 -0.00005 -0.00002 -0.00022 -0.00019 1.87898 A17 1.90925 -0.00001 -0.00068 0.00023 -0.00040 1.90885 A18 1.86183 0.00002 0.00009 -0.00037 -0.00030 1.86153 A19 2.13819 -0.00008 -0.00022 0.00102 0.00070 2.13889 A20 2.02104 0.00003 -0.00010 -0.00021 -0.00027 2.02078 A21 2.12321 0.00005 0.00037 -0.00060 -0.00019 2.12302 A22 2.10326 0.00002 -0.00010 0.00034 0.00019 2.10345 A23 2.05066 0.00001 0.00020 -0.00016 0.00006 2.05072 A24 2.12925 -0.00002 -0.00009 -0.00017 -0.00025 2.12901 D1 -0.02832 -0.00004 -0.00257 0.00032 -0.00226 -0.03058 D2 -3.13628 0.00006 0.00318 0.00032 0.00349 -3.13279 D3 3.12141 -0.00024 -0.00728 -0.00410 -0.01139 3.11002 D4 0.01345 -0.00014 -0.00152 -0.00411 -0.00564 0.00781 D5 -0.12939 -0.00002 0.00085 0.00163 0.00248 -0.12691 D6 3.01785 -0.00021 -0.00519 -0.00129 -0.00648 3.01137 D7 3.00442 0.00017 0.00535 0.00586 0.01121 3.01563 D8 -0.13153 -0.00002 -0.00069 0.00295 0.00225 -0.12928 D9 0.31666 0.00002 0.00297 -0.00620 -0.00325 0.31341 D10 2.45553 0.00005 0.00212 -0.00488 -0.00279 2.45274 D11 -1.81086 0.00004 0.00187 -0.00528 -0.00341 -1.81426 D12 -2.85674 -0.00007 -0.00246 -0.00621 -0.00868 -2.86542 D13 -0.71786 -0.00005 -0.00331 -0.00488 -0.00822 -0.72608 D14 1.29893 -0.00005 -0.00357 -0.00529 -0.00884 1.29010 D15 -0.43967 -0.00001 -0.00187 0.01007 0.00821 -0.43146 D16 1.67159 -0.00003 -0.00110 0.00956 0.00845 1.68003 D17 -2.58350 -0.00001 -0.00090 0.00893 0.00804 -2.57546 D18 -2.58357 0.00003 -0.00084 0.00897 0.00814 -2.57543 D19 -0.47232 0.00000 -0.00007 0.00846 0.00838 -0.46394 D20 1.55578 0.00002 0.00013 0.00783 0.00798 1.56376 D21 1.67152 0.00001 -0.00105 0.00959 0.00853 1.68005 D22 -2.50041 -0.00001 -0.00028 0.00907 0.00876 -2.49165 D23 -0.47231 0.00001 -0.00008 0.00844 0.00836 -0.46395 D24 0.32040 -0.00008 0.00012 -0.00864 -0.00853 0.31186 D25 -2.86207 0.00009 0.00161 -0.00284 -0.00124 -2.86331 D26 -1.80706 -0.00009 -0.00102 -0.00776 -0.00877 -1.81583 D27 1.29365 0.00008 0.00047 -0.00196 -0.00147 1.29218 D28 2.45930 -0.00008 -0.00074 -0.00733 -0.00810 2.45120 D29 -0.72318 0.00009 0.00074 -0.00152 -0.00080 -0.72398 D30 -0.03222 0.00006 0.00039 0.00287 0.00325 -0.02897 D31 3.10346 0.00026 0.00671 0.00592 0.01262 3.11609 D32 -3.13058 -0.00012 -0.00117 -0.00328 -0.00447 -3.13504 D33 0.00511 0.00008 0.00515 -0.00024 0.00491 0.01001 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.016545 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-9.361771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306206 -1.620370 0.229286 2 6 0 -1.036159 -1.433102 -0.164526 3 6 0 -0.312631 -0.156670 0.054605 4 6 0 -0.931601 0.750022 1.106539 5 6 0 -2.383796 0.540804 1.326048 6 6 0 -3.021058 -0.573221 0.931052 7 1 0 0.750581 -0.375978 0.343884 8 1 0 -0.410448 0.588629 2.091763 9 1 0 -0.748878 1.820072 0.817046 10 1 0 -0.273463 0.387372 -0.930689 11 1 0 -0.478754 -2.212382 -0.705660 12 1 0 -2.843335 -2.560326 0.036223 13 1 0 -4.093242 -0.728802 1.119496 14 1 0 -2.907011 1.344661 1.865367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342824 0.000000 3 C 2.479370 1.483507 0.000000 4 C 2.877129 2.528354 1.520454 0.000000 5 C 2.424785 2.816779 2.528392 1.483518 0.000000 6 C 1.449141 2.424770 2.877021 2.479435 1.342824 7 H 3.302361 2.137389 1.123475 2.163159 3.410199 8 H 3.455778 3.093502 2.171417 1.126195 2.117241 9 H 3.821959 3.410155 2.163131 1.123477 2.137420 10 H 3.083604 2.117271 1.126197 2.171396 3.093527 11 H 2.136395 1.100365 2.198080 3.502139 3.916256 12 H 1.099681 2.139350 3.490325 3.969724 3.389961 13 H 2.186519 3.389765 3.969175 3.490424 2.139338 14 H 3.439351 3.916187 3.501951 2.198103 1.100365 6 7 8 9 10 6 C 0.000000 7 H 3.822163 0.000000 8 H 3.084223 2.309445 0.000000 9 H 3.302067 2.700906 1.804409 0.000000 10 H 3.455155 1.804412 3.032241 2.309378 0.000000 11 H 3.439329 2.446464 3.959281 4.318829 2.617538 12 H 2.186525 4.216902 4.478851 4.917756 4.028410 13 H 1.099680 4.918199 4.030373 4.215804 4.476585 14 H 2.136404 4.318968 2.618333 2.445921 3.958523 11 12 13 14 11 H 0.000000 12 H 2.502538 0.000000 13 H 4.312392 2.467839 0.000000 14 H 5.015891 4.312627 2.502542 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273333 0.720954 -0.057608 2 6 0 -0.119567 1.407717 -0.038704 3 6 0 1.198321 0.749297 0.135779 4 6 0 1.200041 -0.746780 -0.135392 5 6 0 -0.116633 -1.408025 0.037670 6 6 0 -1.271804 -0.723641 0.057082 7 1 0 1.952486 1.241326 -0.536039 8 1 0 1.540049 -0.934081 -1.192571 9 1 0 1.954554 -1.237178 0.537229 10 1 0 1.536826 0.937280 1.193321 11 1 0 -0.099740 2.505170 -0.116212 12 1 0 -2.247418 1.221269 -0.158321 13 1 0 -2.244534 -1.225645 0.162357 14 1 0 -0.094367 -2.505281 0.117270 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1499714 5.0345581 2.6550306 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7280624438 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277123938147E-01 A.U. after 10 cycles Convg = 0.4119D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211706 -0.000085537 -0.000160698 2 6 0.000027370 0.000128487 -0.000221011 3 6 -0.000046735 -0.000145052 -0.000029682 4 6 -0.000122959 -0.000064267 0.000181538 5 6 0.000081253 0.000095792 -0.000011812 6 6 -0.000032963 0.000326683 -0.000009004 7 1 -0.000043894 -0.000022326 0.000017674 8 1 -0.000026324 -0.000012021 -0.000053384 9 1 -0.000056188 -0.000033190 -0.000013259 10 1 -0.000030542 -0.000042371 0.000047949 11 1 0.000021831 0.000017035 0.000097138 12 1 0.000004423 -0.000080438 0.000080016 13 1 -0.000030923 -0.000054494 0.000092294 14 1 0.000043943 -0.000028301 -0.000017759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326683 RMS 0.000097426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272437 RMS 0.000062669 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.82D-06 DEPred=-9.36D-06 R= 5.15D-01 SS= 1.41D+00 RLast= 4.09D-02 DXNew= 4.0363D+00 1.2255D-01 Trust test= 5.15D-01 RLast= 4.09D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00568 0.00583 0.01126 0.01794 Eigenvalues --- 0.02734 0.02806 0.03409 0.04042 0.05539 Eigenvalues --- 0.05879 0.09699 0.09773 0.09904 0.12410 Eigenvalues --- 0.15264 0.15989 0.16000 0.16051 0.21250 Eigenvalues --- 0.21412 0.22001 0.29176 0.29948 0.30856 Eigenvalues --- 0.30966 0.31391 0.31418 0.31475 0.35126 Eigenvalues --- 0.36068 0.37230 0.37231 0.37733 0.42554 Eigenvalues --- 0.73029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.55979115D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63131 0.23998 0.18877 -0.06005 Iteration 1 RMS(Cart)= 0.00167972 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53757 -0.00007 0.00017 -0.00027 -0.00009 2.53748 R2 2.73848 0.00027 0.00018 0.00058 0.00076 2.73924 R3 2.07810 0.00005 -0.00006 0.00015 0.00009 2.07819 R4 2.80342 -0.00021 -0.00026 -0.00018 -0.00044 2.80298 R5 2.07939 -0.00005 -0.00003 -0.00010 -0.00014 2.07925 R6 2.87324 0.00005 -0.00019 0.00030 0.00011 2.87335 R7 2.12306 -0.00003 -0.00014 0.00004 -0.00010 2.12296 R8 2.12820 -0.00006 -0.00008 -0.00011 -0.00019 2.12802 R9 2.80344 -0.00022 -0.00028 -0.00020 -0.00048 2.80297 R10 2.12820 -0.00006 -0.00007 -0.00011 -0.00018 2.12802 R11 2.12306 -0.00004 -0.00014 0.00004 -0.00011 2.12296 R12 2.53757 -0.00008 0.00015 -0.00021 -0.00006 2.53751 R13 2.07939 -0.00005 -0.00004 -0.00010 -0.00014 2.07925 R14 2.07809 0.00005 -0.00006 0.00016 0.00010 2.07819 A1 2.10343 0.00000 -0.00008 0.00008 -0.00001 2.10342 A2 2.12902 0.00000 0.00009 -0.00003 0.00006 2.12908 A3 2.05073 0.00000 -0.00001 -0.00005 -0.00005 2.05068 A4 2.13881 -0.00007 -0.00031 -0.00010 -0.00042 2.13839 A5 2.12301 0.00006 0.00019 0.00013 0.00033 2.12333 A6 2.02076 0.00001 0.00014 0.00004 0.00019 2.02095 A7 2.00065 0.00007 -0.00032 0.00027 -0.00007 2.00058 A8 1.90883 -0.00004 0.00010 -0.00030 -0.00020 1.90863 A9 1.87903 -0.00002 0.00003 0.00003 0.00007 1.87910 A10 1.90025 -0.00002 -0.00017 0.00001 -0.00015 1.90010 A11 1.90856 -0.00001 0.00023 -0.00017 0.00006 1.90862 A12 1.86153 0.00003 0.00017 0.00016 0.00033 1.86186 A13 2.00069 0.00007 -0.00035 0.00024 -0.00013 2.00056 A14 1.90859 -0.00003 0.00020 -0.00017 0.00004 1.90863 A15 1.90021 0.00000 -0.00013 0.00002 -0.00011 1.90010 A16 1.87898 0.00000 0.00008 0.00004 0.00012 1.87911 A17 1.90885 -0.00006 0.00007 -0.00030 -0.00022 1.90863 A18 1.86153 0.00003 0.00017 0.00017 0.00033 1.86186 A19 2.13889 -0.00007 -0.00037 -0.00014 -0.00052 2.13836 A20 2.02078 0.00001 0.00013 0.00004 0.00017 2.02095 A21 2.12302 0.00006 0.00017 0.00014 0.00032 2.12334 A22 2.10345 0.00000 -0.00010 0.00007 -0.00004 2.10342 A23 2.05072 -0.00001 0.00000 -0.00005 -0.00004 2.05068 A24 2.12901 0.00000 0.00010 -0.00002 0.00009 2.12909 D1 -0.03058 0.00003 0.00031 0.00130 0.00160 -0.02898 D2 -3.13279 -0.00005 -0.00063 -0.00118 -0.00181 -3.13460 D3 3.11002 0.00009 0.00261 0.00085 0.00345 3.11348 D4 0.00781 0.00001 0.00167 -0.00163 0.00005 0.00786 D5 -0.12691 -0.00002 -0.00111 -0.00081 -0.00192 -0.12883 D6 3.01137 0.00005 0.00095 -0.00083 0.00013 3.01150 D7 3.01563 -0.00008 -0.00331 -0.00038 -0.00369 3.01194 D8 -0.12928 -0.00001 -0.00125 -0.00040 -0.00164 -0.13092 D9 0.31341 -0.00003 0.00244 -0.00155 0.00089 0.31429 D10 2.45274 -0.00004 0.00206 -0.00158 0.00048 2.45323 D11 -1.81426 -0.00005 0.00233 -0.00153 0.00080 -1.81346 D12 -2.86542 0.00005 0.00332 0.00079 0.00411 -2.86131 D13 -0.72608 0.00004 0.00295 0.00076 0.00371 -0.72237 D14 1.29010 0.00003 0.00321 0.00081 0.00403 1.29412 D15 -0.43146 -0.00004 -0.00430 0.00118 -0.00312 -0.43458 D16 1.68003 -0.00001 -0.00429 0.00127 -0.00302 1.67702 D17 -2.57546 0.00000 -0.00405 0.00139 -0.00266 -2.57811 D18 -2.57543 -0.00001 -0.00408 0.00138 -0.00269 -2.57812 D19 -0.46394 0.00001 -0.00406 0.00147 -0.00259 -0.46653 D20 1.56376 0.00002 -0.00382 0.00159 -0.00223 1.56153 D21 1.68005 -0.00003 -0.00431 0.00127 -0.00304 1.67702 D22 -2.49165 -0.00001 -0.00430 0.00137 -0.00293 -2.49458 D23 -0.46395 0.00001 -0.00406 0.00149 -0.00257 -0.46652 D24 0.31186 0.00001 0.00377 -0.00091 0.00286 0.31473 D25 -2.86331 -0.00002 0.00145 0.00017 0.00162 -2.86169 D26 -1.81583 0.00001 0.00369 -0.00088 0.00280 -1.81303 D27 1.29218 -0.00002 0.00137 0.00020 0.00156 1.29375 D28 2.45120 0.00001 0.00341 -0.00094 0.00246 2.45366 D29 -0.72398 -0.00002 0.00109 0.00014 0.00122 -0.72276 D30 -0.02897 -0.00001 -0.00109 0.00062 -0.00047 -0.02943 D31 3.11609 -0.00008 -0.00324 0.00064 -0.00261 3.11348 D32 -3.13504 0.00002 0.00137 -0.00052 0.00085 -3.13419 D33 0.01001 -0.00005 -0.00079 -0.00050 -0.00129 0.00872 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006382 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-1.136607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305852 -1.620238 0.229126 2 6 0 -1.036105 -1.432758 -0.165386 3 6 0 -0.313228 -0.156230 0.053746 4 6 0 -0.931600 0.749285 1.107126 5 6 0 -2.384006 0.541678 1.325053 6 6 0 -3.021268 -0.572256 0.929908 7 1 0 0.750264 -0.375290 0.341968 8 1 0 -0.411359 0.585252 2.092286 9 1 0 -0.747467 1.819559 0.819582 10 1 0 -0.275478 0.388504 -0.931108 11 1 0 -0.477629 -2.212803 -0.704160 12 1 0 -2.842004 -2.561422 0.039076 13 1 0 -4.093312 -0.728315 1.119049 14 1 0 -2.906957 1.345744 1.864169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342776 0.000000 3 C 2.478837 1.483271 0.000000 4 C 2.876472 2.528145 1.520510 0.000000 5 C 2.425087 2.817204 2.528126 1.483266 0.000000 6 C 1.449545 2.425078 2.876494 2.478828 1.342792 7 H 3.301890 2.136998 1.123421 2.163054 3.410416 8 H 3.453210 3.091885 2.171422 1.126098 2.117045 9 H 3.822226 3.410431 2.163056 1.123421 2.136994 10 H 3.082792 2.117045 1.126098 2.171418 3.091862 11 H 2.136482 1.100293 2.197940 3.501544 3.916522 12 H 1.099730 2.139383 3.489968 3.968773 3.390093 13 H 2.186894 3.390063 3.968777 3.489967 2.139403 14 H 3.439730 3.916536 3.501569 2.197934 1.100294 6 7 8 9 10 6 C 0.000000 7 H 3.822162 0.000000 8 H 3.082624 2.309897 0.000000 9 H 3.301988 2.699755 1.804511 0.000000 10 H 3.453375 1.804508 3.032834 2.309893 0.000000 11 H 3.439720 2.445109 3.956465 4.319091 2.619002 12 H 2.186892 4.216077 4.474960 4.918259 4.028695 13 H 1.099731 4.918202 4.028576 4.216162 4.475074 14 H 2.136501 4.319065 2.618853 2.445211 3.956584 11 12 13 14 11 H 0.000000 12 H 2.502840 0.000000 13 H 4.312883 2.468278 0.000000 14 H 5.016095 4.312903 2.502871 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272284 0.722427 -0.057952 2 6 0 -0.117934 1.408086 -0.038054 3 6 0 1.198770 0.747892 0.136665 4 6 0 1.198789 -0.747842 -0.136704 5 6 0 -0.117853 -1.408085 0.038249 6 6 0 -1.272262 -0.722485 0.057854 7 1 0 1.953873 1.239802 -0.534093 8 1 0 1.536448 -0.933883 -1.194755 9 1 0 1.954028 -1.239714 0.533930 10 1 0 1.536601 0.933946 1.194659 11 1 0 -0.096505 2.505260 -0.118012 12 1 0 -2.245723 1.223413 -0.162032 13 1 0 -2.245676 -1.223488 0.162114 14 1 0 -0.096398 -2.505287 0.117836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487533 5.0365858 2.6556372 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7325308233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277113249736E-01 A.U. after 9 cycles Convg = 0.7578D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022343 0.000050319 0.000032213 2 6 -0.000020846 -0.000044288 0.000017073 3 6 0.000033403 0.000029567 -0.000031548 4 6 0.000037908 0.000026611 0.000014519 5 6 -0.000047351 -0.000054079 0.000043695 6 6 0.000037147 -0.000001848 -0.000063869 7 1 0.000007772 -0.000002724 0.000013055 8 1 0.000004219 -0.000009605 -0.000006519 9 1 0.000001571 0.000007876 -0.000013107 10 1 -0.000007014 0.000008210 0.000006777 11 1 -0.000005366 0.000009014 -0.000006357 12 1 -0.000018376 0.000001299 0.000012866 13 1 -0.000000882 -0.000022419 -0.000000733 14 1 0.000000158 0.000002066 -0.000018066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063869 RMS 0.000025315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079016 RMS 0.000015107 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.07D-06 DEPred=-1.14D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 4.0363D+00 4.1996D-02 Trust test= 9.40D-01 RLast= 1.40D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00575 0.00598 0.01115 0.01721 Eigenvalues --- 0.02713 0.02809 0.03411 0.04059 0.05539 Eigenvalues --- 0.05838 0.09697 0.09835 0.09901 0.12407 Eigenvalues --- 0.15232 0.15989 0.16000 0.16104 0.21214 Eigenvalues --- 0.21408 0.22001 0.29168 0.29950 0.30827 Eigenvalues --- 0.30971 0.31391 0.31399 0.31475 0.35619 Eigenvalues --- 0.37051 0.37230 0.37230 0.41728 0.44403 Eigenvalues --- 0.73771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.10926113D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88030 0.09771 0.03163 -0.02841 0.01877 Iteration 1 RMS(Cart)= 0.00022301 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53748 0.00000 0.00002 -0.00004 -0.00002 2.53746 R2 2.73924 -0.00008 -0.00009 -0.00005 -0.00014 2.73910 R3 2.07819 0.00001 -0.00001 0.00004 0.00003 2.07822 R4 2.80298 0.00004 0.00012 -0.00006 0.00006 2.80304 R5 2.07925 -0.00001 0.00001 -0.00003 -0.00002 2.07923 R6 2.87335 0.00001 0.00001 0.00003 0.00004 2.87339 R7 2.12296 0.00001 0.00003 -0.00002 0.00001 2.12297 R8 2.12802 0.00000 0.00002 -0.00004 -0.00002 2.12799 R9 2.80297 0.00005 0.00012 -0.00003 0.00009 2.80305 R10 2.12802 0.00000 0.00002 -0.00004 -0.00002 2.12799 R11 2.12296 0.00001 0.00003 -0.00002 0.00001 2.12297 R12 2.53751 -0.00002 0.00001 -0.00007 -0.00006 2.53745 R13 2.07925 -0.00001 0.00001 -0.00003 -0.00003 2.07923 R14 2.07819 0.00000 -0.00001 0.00003 0.00003 2.07822 A1 2.10342 0.00001 -0.00001 0.00001 0.00001 2.10343 A2 2.12908 0.00002 0.00002 0.00010 0.00012 2.12920 A3 2.05068 -0.00003 -0.00001 -0.00011 -0.00013 2.05055 A4 2.13839 0.00000 0.00000 -0.00005 -0.00005 2.13834 A5 2.12333 0.00000 -0.00002 0.00006 0.00004 2.12337 A6 2.02095 0.00000 0.00002 -0.00003 -0.00002 2.02093 A7 2.00058 -0.00002 -0.00010 0.00001 -0.00008 2.00050 A8 1.90863 0.00001 0.00010 -0.00012 -0.00002 1.90861 A9 1.87910 0.00001 0.00000 0.00010 0.00009 1.87919 A10 1.90010 0.00000 0.00003 -0.00009 -0.00007 1.90003 A11 1.90862 0.00000 -0.00002 -0.00002 -0.00004 1.90859 A12 1.86186 0.00000 -0.00001 0.00013 0.00013 1.86198 A13 2.00056 -0.00001 -0.00009 0.00005 -0.00003 2.00053 A14 1.90863 0.00000 -0.00002 -0.00003 -0.00006 1.90857 A15 1.90010 0.00000 0.00003 -0.00009 -0.00007 1.90003 A16 1.87911 0.00001 0.00000 0.00008 0.00007 1.87918 A17 1.90863 0.00001 0.00010 -0.00011 -0.00002 1.90861 A18 1.86186 0.00000 -0.00001 0.00012 0.00012 1.86198 A19 2.13836 0.00000 0.00000 0.00001 0.00002 2.13838 A20 2.02095 0.00000 0.00002 -0.00003 -0.00001 2.02094 A21 2.12334 0.00000 -0.00002 0.00006 0.00003 2.12337 A22 2.10342 0.00001 -0.00001 0.00003 0.00003 2.10344 A23 2.05068 -0.00003 -0.00001 -0.00012 -0.00013 2.05054 A24 2.12909 0.00001 0.00002 0.00009 0.00010 2.12920 D1 -0.02898 0.00000 -0.00007 -0.00030 -0.00037 -0.02934 D2 -3.13460 0.00001 0.00006 0.00051 0.00056 -3.13403 D3 3.11348 0.00000 -0.00003 0.00033 0.00030 3.11378 D4 0.00786 0.00001 0.00009 0.00113 0.00123 0.00909 D5 -0.12883 -0.00001 -0.00011 -0.00038 -0.00049 -0.12932 D6 3.01150 0.00000 0.00001 0.00049 0.00050 3.01199 D7 3.01194 -0.00001 -0.00014 -0.00098 -0.00112 3.01081 D8 -0.13092 0.00000 -0.00003 -0.00011 -0.00014 -0.13106 D9 0.31429 0.00001 0.00033 0.00036 0.00069 0.31498 D10 2.45323 0.00000 0.00037 0.00016 0.00053 2.45376 D11 -1.81346 0.00001 0.00042 0.00030 0.00072 -1.81275 D12 -2.86131 0.00000 0.00021 -0.00040 -0.00019 -2.86150 D13 -0.72237 -0.00001 0.00025 -0.00060 -0.00035 -0.72272 D14 1.29412 0.00001 0.00029 -0.00045 -0.00016 1.29396 D15 -0.43458 0.00000 -0.00039 0.00017 -0.00022 -0.43479 D16 1.67702 0.00000 -0.00047 0.00028 -0.00019 1.67683 D17 -2.57811 0.00000 -0.00047 0.00035 -0.00012 -2.57823 D18 -2.57812 0.00000 -0.00047 0.00039 -0.00008 -2.57820 D19 -0.46653 0.00000 -0.00055 0.00049 -0.00005 -0.46658 D20 1.56153 0.00000 -0.00055 0.00057 0.00002 1.56154 D21 1.67702 0.00000 -0.00047 0.00029 -0.00018 1.67684 D22 -2.49458 0.00000 -0.00055 0.00040 -0.00015 -2.49473 D23 -0.46652 0.00000 -0.00055 0.00047 -0.00008 -0.46660 D24 0.31473 0.00000 0.00027 -0.00085 -0.00058 0.31415 D25 -2.86169 0.00001 0.00026 0.00055 0.00081 -2.86087 D26 -1.81303 0.00000 0.00035 -0.00089 -0.00054 -1.81356 D27 1.29375 0.00001 0.00035 0.00051 0.00085 1.29460 D28 2.45366 -0.00001 0.00031 -0.00102 -0.00071 2.45295 D29 -0.72276 0.00000 0.00030 0.00038 0.00069 -0.72207 D30 -0.02943 0.00001 0.00000 0.00097 0.00096 -0.02847 D31 3.11348 0.00000 -0.00012 0.00005 -0.00007 3.11341 D32 -3.13419 0.00000 0.00000 -0.00051 -0.00051 -3.13470 D33 0.00872 -0.00001 -0.00012 -0.00143 -0.00154 0.00718 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-6.580621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4495 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5205 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1234 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4833 -DE/DX = 0.0001 ! ! R10 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1003 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5173 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9876 -DE/DX = 0.0 ! ! A3 A(6,1,12) 117.4951 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5207 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.6579 -DE/DX = 0.0 ! ! A6 A(3,2,11) 115.7918 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6248 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.3564 -DE/DX = 0.0 ! ! A9 A(2,3,10) 107.6645 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8674 -DE/DX = 0.0 ! ! A11 A(4,3,10) 109.3561 -DE/DX = 0.0 ! ! A12 A(7,3,10) 106.6766 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.6237 -DE/DX = 0.0 ! ! A14 A(3,4,8) 109.3564 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.8676 -DE/DX = 0.0 ! ! A16 A(5,4,8) 107.6649 -DE/DX = 0.0 ! ! A17 A(5,4,9) 109.3564 -DE/DX = 0.0 ! ! A18 A(8,4,9) 106.6768 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.5192 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7916 -DE/DX = 0.0 ! ! A21 A(6,5,14) 121.6582 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5169 -DE/DX = 0.0 ! ! A23 A(1,6,13) 117.4951 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6603 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.5992 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 178.3891 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.4502 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -7.3816 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.546 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 172.5712 -DE/DX = 0.0 ! ! D8 D(12,1,6,13) -7.5012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 18.0076 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 140.5597 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -103.9037 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -163.9408 -DE/DX = 0.0 ! ! D13 D(11,2,3,7) -41.3888 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 74.1478 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -24.8994 -DE/DX = 0.0 ! ! D16 D(2,3,4,8) 96.0859 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -147.7149 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -147.7155 -DE/DX = 0.0 ! ! D19 D(7,3,4,8) -26.7302 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 89.4689 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) 96.0859 -DE/DX = 0.0 ! ! D22 D(10,3,4,8) -142.9288 -DE/DX = 0.0 ! ! D23 D(10,3,4,9) -26.7297 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 18.0326 -DE/DX = 0.0 ! ! D25 D(3,4,5,14) -163.9625 -DE/DX = 0.0 ! ! D26 D(8,4,5,6) -103.8788 -DE/DX = 0.0 ! ! D27 D(8,4,5,14) 74.1262 -DE/DX = 0.0 ! ! D28 D(9,4,5,6) 140.5842 -DE/DX = 0.0 ! ! D29 D(9,4,5,14) -41.4109 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.6865 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 178.3893 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) -179.5761 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) 0.4997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305852 -1.620238 0.229126 2 6 0 -1.036105 -1.432758 -0.165386 3 6 0 -0.313228 -0.156230 0.053746 4 6 0 -0.931600 0.749285 1.107126 5 6 0 -2.384006 0.541678 1.325053 6 6 0 -3.021268 -0.572256 0.929908 7 1 0 0.750264 -0.375290 0.341968 8 1 0 -0.411359 0.585252 2.092286 9 1 0 -0.747467 1.819559 0.819582 10 1 0 -0.275478 0.388504 -0.931108 11 1 0 -0.477629 -2.212803 -0.704160 12 1 0 -2.842004 -2.561422 0.039076 13 1 0 -4.093312 -0.728315 1.119049 14 1 0 -2.906957 1.345744 1.864169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342776 0.000000 3 C 2.478837 1.483271 0.000000 4 C 2.876472 2.528145 1.520510 0.000000 5 C 2.425087 2.817204 2.528126 1.483266 0.000000 6 C 1.449545 2.425078 2.876494 2.478828 1.342792 7 H 3.301890 2.136998 1.123421 2.163054 3.410416 8 H 3.453210 3.091885 2.171422 1.126098 2.117045 9 H 3.822226 3.410431 2.163056 1.123421 2.136994 10 H 3.082792 2.117045 1.126098 2.171418 3.091862 11 H 2.136482 1.100293 2.197940 3.501544 3.916522 12 H 1.099730 2.139383 3.489968 3.968773 3.390093 13 H 2.186894 3.390063 3.968777 3.489967 2.139403 14 H 3.439730 3.916536 3.501569 2.197934 1.100294 6 7 8 9 10 6 C 0.000000 7 H 3.822162 0.000000 8 H 3.082624 2.309897 0.000000 9 H 3.301988 2.699755 1.804511 0.000000 10 H 3.453375 1.804508 3.032834 2.309893 0.000000 11 H 3.439720 2.445109 3.956465 4.319091 2.619002 12 H 2.186892 4.216077 4.474960 4.918259 4.028695 13 H 1.099731 4.918202 4.028576 4.216162 4.475074 14 H 2.136501 4.319065 2.618853 2.445211 3.956584 11 12 13 14 11 H 0.000000 12 H 2.502840 0.000000 13 H 4.312883 2.468278 0.000000 14 H 5.016095 4.312903 2.502871 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272284 0.722427 -0.057952 2 6 0 -0.117934 1.408086 -0.038054 3 6 0 1.198770 0.747892 0.136665 4 6 0 1.198789 -0.747842 -0.136704 5 6 0 -0.117853 -1.408085 0.038249 6 6 0 -1.272262 -0.722485 0.057854 7 1 0 1.953873 1.239802 -0.534093 8 1 0 1.536448 -0.933883 -1.194755 9 1 0 1.954028 -1.239714 0.533930 10 1 0 1.536601 0.933946 1.194659 11 1 0 -0.096505 2.505260 -0.118012 12 1 0 -2.245723 1.223413 -0.162032 13 1 0 -2.245676 -1.223488 0.162114 14 1 0 -0.096398 -2.505287 0.117836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487533 5.0365858 2.6556372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42071 -1.15740 -1.15728 -0.87774 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61854 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46147 -0.43089 -0.41917 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14804 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17313 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154919 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913753 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912194 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877239 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872729 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872728 0.000000 14 H 0.000000 0.877239 Mulliken atomic charges: 1 1 C -0.140034 2 C -0.154919 3 C -0.129131 4 C -0.129130 5 C -0.154920 6 C -0.140033 7 H 0.086245 8 H 0.087804 9 H 0.086247 10 H 0.087806 11 H 0.122761 12 H 0.127271 13 H 0.127272 14 H 0.122761 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012762 2 C -0.032158 3 C 0.044920 4 C 0.044920 5 C -0.032159 6 C -0.012761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4315 Y= 0.0000 Z= -0.0002 Tot= 0.4315 N-N= 1.317325308233D+02 E-N=-2.214836993710D+02 KE=-2.018627587353D+01 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C6H8|CIF110|14-Mar-2013|0||# opt freq am1 geom=connectivity||cyclohexadiene optim freq||0,1|C,-2.3058520793, -1.6202384144,0.2291258637|C,-1.0361051788,-1.4327575358,-0.1653863107 |C,-0.3132277633,-0.1562299118,0.0537457795|C,-0.931599775,0.749284602 3,1.1071261745|C,-2.3840060675,0.541677676,1.3250530873|C,-3.021267858 7,-0.5722562989,0.9299080691|H,0.750263999,-0.3752900247,0.3419676749| H,-0.4113594118,0.5852520151,2.0922861021|H,-0.7474672661,1.8195593916 ,0.8195822004|H,-0.2754783219,0.3885044753,-0.9311076497|H,-0.47762861 84,-2.2128029006,-0.7041599077|H,-2.8420041881,-2.5614224147,0.0390763 187|H,-4.0933120574,-0.7283151282,1.1190492155|H,-2.9069566526,1.34574 44789,1.8641685725||Version=EM64W-G09RevC.01|State=1-A|HF=0.0277113|RM SD=7.578e-009|RMSF=2.531e-005|Dipole=0.14027,0.0956519,0.0001445|PG=C0 1 [X(C6H8)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:42:51 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\cyclohexadiene_optim_freq.chk ------------------------- cyclohexadiene optim freq ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3058520793,-1.6202384144,0.2291258637 C,0,-1.0361051788,-1.4327575358,-0.1653863107 C,0,-0.3132277633,-0.1562299118,0.0537457795 C,0,-0.931599775,0.7492846023,1.1071261745 C,0,-2.3840060675,0.541677676,1.3250530873 C,0,-3.0212678587,-0.5722562989,0.9299080691 H,0,0.750263999,-0.3752900247,0.3419676749 H,0,-0.4113594118,0.5852520151,2.0922861021 H,0,-0.7474672661,1.8195593916,0.8195822004 H,0,-0.2754783219,0.3885044753,-0.9311076497 H,0,-0.4776286184,-2.2128029006,-0.7041599077 H,0,-2.8420041881,-2.5614224147,0.0390763187 H,0,-4.0933120574,-0.7283151282,1.1190492155 H,0,-2.9069566526,1.3457444789,1.8641685725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4833 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5205 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1234 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4833 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1234 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3428 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5173 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.9876 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 117.4951 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.5207 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.6579 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 115.7918 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.6248 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 109.3564 calculate D2E/DX2 analytically ! ! A9 A(2,3,10) 107.6645 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.8674 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 109.3561 calculate D2E/DX2 analytically ! ! A12 A(7,3,10) 106.6766 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.6237 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 109.3564 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 108.8676 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 107.6649 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 109.3564 calculate D2E/DX2 analytically ! ! A18 A(8,4,9) 106.6768 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.5192 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.7916 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 121.6582 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.5169 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 117.4951 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.988 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6603 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.5992 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 178.3891 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.4502 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -7.3816 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.546 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 172.5712 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,13) -7.5012 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 18.0076 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 140.5597 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -103.9037 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,4) -163.9408 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,7) -41.3888 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,10) 74.1478 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -24.8994 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,8) 96.0859 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -147.7149 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -147.7155 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,8) -26.7302 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,9) 89.4689 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,5) 96.0859 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,8) -142.9288 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,9) -26.7297 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 18.0326 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,14) -163.9625 calculate D2E/DX2 analytically ! ! D26 D(8,4,5,6) -103.8788 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,14) 74.1262 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,6) 140.5842 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,14) -41.4109 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.6865 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) 178.3893 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) -179.5761 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) 0.4997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305852 -1.620238 0.229126 2 6 0 -1.036105 -1.432758 -0.165386 3 6 0 -0.313228 -0.156230 0.053746 4 6 0 -0.931600 0.749285 1.107126 5 6 0 -2.384006 0.541678 1.325053 6 6 0 -3.021268 -0.572256 0.929908 7 1 0 0.750264 -0.375290 0.341968 8 1 0 -0.411359 0.585252 2.092286 9 1 0 -0.747467 1.819559 0.819582 10 1 0 -0.275478 0.388504 -0.931108 11 1 0 -0.477629 -2.212803 -0.704160 12 1 0 -2.842004 -2.561422 0.039076 13 1 0 -4.093312 -0.728315 1.119049 14 1 0 -2.906957 1.345744 1.864169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342776 0.000000 3 C 2.478837 1.483271 0.000000 4 C 2.876472 2.528145 1.520510 0.000000 5 C 2.425087 2.817204 2.528126 1.483266 0.000000 6 C 1.449545 2.425078 2.876494 2.478828 1.342792 7 H 3.301890 2.136998 1.123421 2.163054 3.410416 8 H 3.453210 3.091885 2.171422 1.126098 2.117045 9 H 3.822226 3.410431 2.163056 1.123421 2.136994 10 H 3.082792 2.117045 1.126098 2.171418 3.091862 11 H 2.136482 1.100293 2.197940 3.501544 3.916522 12 H 1.099730 2.139383 3.489968 3.968773 3.390093 13 H 2.186894 3.390063 3.968777 3.489967 2.139403 14 H 3.439730 3.916536 3.501569 2.197934 1.100294 6 7 8 9 10 6 C 0.000000 7 H 3.822162 0.000000 8 H 3.082624 2.309897 0.000000 9 H 3.301988 2.699755 1.804511 0.000000 10 H 3.453375 1.804508 3.032834 2.309893 0.000000 11 H 3.439720 2.445109 3.956465 4.319091 2.619002 12 H 2.186892 4.216077 4.474960 4.918259 4.028695 13 H 1.099731 4.918202 4.028576 4.216162 4.475074 14 H 2.136501 4.319065 2.618853 2.445211 3.956584 11 12 13 14 11 H 0.000000 12 H 2.502840 0.000000 13 H 4.312883 2.468278 0.000000 14 H 5.016095 4.312903 2.502871 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272284 0.722427 -0.057952 2 6 0 -0.117934 1.408086 -0.038054 3 6 0 1.198770 0.747892 0.136665 4 6 0 1.198789 -0.747842 -0.136704 5 6 0 -0.117853 -1.408085 0.038249 6 6 0 -1.272262 -0.722485 0.057854 7 1 0 1.953873 1.239802 -0.534093 8 1 0 1.536448 -0.933883 -1.194755 9 1 0 1.954028 -1.239714 0.533930 10 1 0 1.536601 0.933946 1.194659 11 1 0 -0.096505 2.505260 -0.118012 12 1 0 -2.245723 1.223413 -0.162032 13 1 0 -2.245676 -1.223488 0.162114 14 1 0 -0.096398 -2.505287 0.117836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487533 5.0365858 2.6556372 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7325308233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\cyclohexadiene_optim_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277113249738E-01 A.U. after 2 cycles Convg = 0.9841D-09 -V/T = 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803204. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 45 RMS=3.10D-01 Max=3.40D+00 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.31D-03 LinEq1: Iter= 4 NonCon= 45 RMS=6.04D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.56D-06 Max=3.65D-05 LinEq1: Iter= 6 NonCon= 45 RMS=7.85D-07 Max=3.87D-06 LinEq1: Iter= 7 NonCon= 15 RMS=7.32D-08 Max=3.21D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42071 -1.15740 -1.15728 -0.87774 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61854 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46147 -0.43089 -0.41917 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14804 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17313 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154919 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913755 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913753 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912194 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877239 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872729 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872728 0.000000 14 H 0.000000 0.877239 Mulliken atomic charges: 1 1 C -0.140034 2 C -0.154919 3 C -0.129131 4 C -0.129130 5 C -0.154920 6 C -0.140033 7 H 0.086245 8 H 0.087804 9 H 0.086247 10 H 0.087806 11 H 0.122761 12 H 0.127271 13 H 0.127272 14 H 0.122761 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012762 2 C -0.032158 3 C 0.044920 4 C 0.044920 5 C -0.032159 6 C -0.012761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.120914 2 C -0.110682 3 C -0.043847 4 C -0.043845 5 C -0.110676 6 C -0.120914 7 H 0.033533 8 H 0.029930 9 H 0.033539 10 H 0.029940 11 H 0.102465 12 H 0.109505 13 H 0.109503 14 H 0.102462 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011409 2 C -0.008217 3 C 0.019627 4 C 0.019624 5 C -0.008214 6 C -0.011411 7 H 0.000000 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 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4315 Y= 0.0000 Z= -0.0002 Tot= 0.4315 N-N= 1.317325308233D+02 E-N=-2.214836993719D+02 KE=-2.018627587339D+01 Exact polarizability: 64.547 0.000 62.621 0.004 -0.272 23.764 Approx polarizability: 48.626 0.000 41.918 0.004 -0.528 15.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6495 -1.1995 -0.0160 0.0590 0.1371 4.3120 Low frequencies --- 99.3786 276.7750 457.6047 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 99.3784 276.7750 457.6047 Red. masses -- 1.6772 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2389 IR Inten -- 0.0712 0.0870 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.01 0.01 0.12 0.01 -0.01 -0.17 2 6 -0.01 0.00 0.06 0.00 0.00 -0.18 -0.01 0.01 0.12 3 6 0.02 0.03 -0.14 -0.03 0.00 0.05 0.00 0.00 0.00 4 6 0.02 -0.03 0.14 0.03 0.00 0.05 0.00 0.00 0.00 5 6 -0.01 0.00 -0.06 0.00 0.00 -0.18 -0.01 -0.01 -0.12 6 6 -0.01 0.00 -0.08 0.01 0.01 0.12 0.01 0.01 0.17 7 1 -0.15 -0.07 -0.41 0.14 0.00 0.25 -0.14 0.01 -0.16 8 1 0.28 -0.23 0.26 0.28 -0.03 0.14 0.21 -0.03 0.07 9 1 -0.15 0.07 0.41 -0.14 0.00 0.25 -0.14 -0.01 0.16 10 1 0.28 0.23 -0.26 -0.28 -0.03 0.14 0.21 0.03 -0.07 11 1 -0.03 0.01 0.17 0.03 -0.03 -0.49 -0.02 0.01 0.19 12 1 -0.02 0.02 0.21 -0.02 0.00 0.18 0.03 -0.06 -0.57 13 1 -0.02 -0.02 -0.21 0.02 0.00 0.18 0.03 0.06 0.57 14 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.49 -0.02 -0.01 -0.19 4 5 6 A A A Frequencies -- 544.9217 601.0911 721.5824 Red. masses -- 3.6925 5.9216 1.2074 Frc consts -- 0.6460 1.2606 0.3704 IR Inten -- 4.0229 0.1194 56.9517 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.14 0.02 0.22 0.02 0.00 -0.05 0.04 0.03 2 6 0.11 -0.05 -0.03 -0.01 0.37 -0.01 -0.03 -0.01 0.02 3 6 0.18 0.17 0.05 -0.19 0.04 -0.03 -0.02 -0.03 0.04 4 6 -0.18 0.17 0.05 -0.19 -0.04 0.03 0.02 -0.03 0.04 5 6 -0.11 -0.05 -0.03 -0.01 -0.37 0.01 0.03 -0.01 0.02 6 6 -0.15 -0.14 0.02 0.22 -0.02 0.00 0.05 0.04 0.03 7 1 0.12 0.04 -0.11 -0.06 -0.15 -0.02 -0.21 -0.10 -0.24 8 1 -0.35 0.30 -0.04 -0.20 0.01 0.02 -0.25 0.13 -0.09 9 1 -0.12 0.04 -0.11 -0.06 0.15 0.02 0.21 -0.10 -0.24 10 1 0.35 0.30 -0.04 -0.20 -0.01 -0.02 0.25 0.13 -0.09 11 1 -0.08 -0.06 -0.26 -0.06 0.36 0.12 0.07 -0.04 -0.40 12 1 0.20 -0.05 -0.11 0.08 -0.22 0.05 -0.04 -0.02 -0.34 13 1 -0.20 -0.05 -0.11 0.08 0.22 -0.05 0.04 -0.02 -0.34 14 1 0.08 -0.06 -0.26 -0.06 -0.36 -0.12 -0.07 -0.04 -0.40 7 8 9 A A A Frequencies -- 828.3315 836.2401 967.6479 Red. masses -- 1.3559 1.2378 1.3777 Frc consts -- 0.5481 0.5100 0.7600 IR Inten -- 31.2909 0.2173 0.2250 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.01 0.01 0.07 0.00 -0.01 -0.08 2 6 0.00 0.04 0.06 0.00 0.02 0.05 -0.01 0.01 0.10 3 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 0.01 0.01 -0.02 4 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 -0.01 0.01 -0.02 5 6 0.00 0.04 0.06 0.00 -0.02 -0.05 0.01 0.01 0.10 6 6 -0.04 -0.03 0.05 0.01 -0.01 -0.07 0.00 -0.01 -0.08 7 1 0.11 0.16 0.19 -0.14 0.00 -0.11 0.00 0.11 0.06 8 1 0.18 -0.31 0.05 0.20 0.00 0.03 -0.02 -0.19 0.02 9 1 -0.11 0.16 0.19 -0.14 0.00 0.11 0.00 0.11 0.06 10 1 -0.18 -0.31 0.05 0.20 0.00 -0.03 0.02 -0.19 0.02 11 1 -0.03 0.02 -0.16 0.05 -0.03 -0.62 0.02 -0.04 -0.50 12 1 0.08 -0.07 -0.49 0.02 -0.02 -0.16 -0.02 0.04 0.42 13 1 -0.08 -0.07 -0.49 0.02 0.02 0.16 0.02 0.04 0.42 14 1 0.03 0.02 -0.16 0.05 0.03 0.62 -0.02 -0.04 -0.50 10 11 12 A A A Frequencies -- 973.4365 982.6467 1042.3866 Red. masses -- 4.2521 1.5342 2.1875 Frc consts -- 2.3739 0.8728 1.4004 IR Inten -- 0.9561 0.1631 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 0.00 -0.01 0.01 0.14 -0.03 -0.02 -0.04 2 6 0.00 0.23 -0.02 0.00 0.00 -0.03 -0.07 0.07 0.07 3 6 -0.16 -0.10 0.04 0.02 0.02 -0.05 0.13 0.13 -0.06 4 6 0.16 -0.10 0.04 0.02 -0.02 0.05 0.13 -0.13 0.06 5 6 0.00 0.23 -0.02 0.00 0.00 0.03 -0.07 -0.07 -0.07 6 6 -0.21 -0.12 0.00 -0.01 -0.01 -0.14 -0.03 0.02 0.04 7 1 -0.28 -0.27 -0.25 0.14 0.00 0.09 0.26 0.24 0.22 8 1 -0.01 0.07 -0.06 -0.17 -0.01 -0.02 -0.15 -0.03 -0.05 9 1 0.28 -0.27 -0.25 0.14 0.00 -0.09 0.26 -0.24 -0.22 10 1 0.01 0.07 -0.06 -0.17 0.01 0.02 -0.15 0.03 0.05 11 1 -0.08 0.21 -0.05 -0.04 0.02 0.15 -0.38 0.05 -0.25 12 1 0.17 -0.12 0.17 0.04 -0.04 -0.63 -0.10 -0.11 0.10 13 1 -0.17 -0.12 0.17 0.04 0.04 0.63 -0.10 0.11 -0.10 14 1 0.08 0.21 -0.05 -0.04 -0.02 -0.15 -0.38 -0.05 0.25 13 14 15 A A A Frequencies -- 1076.3307 1099.0148 1156.3496 Red. masses -- 1.9316 1.5010 2.2774 Frc consts -- 1.3184 1.0682 1.7942 IR Inten -- 1.0173 1.8377 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.05 -0.01 -0.01 0.12 -0.14 0.02 2 6 0.03 -0.03 0.12 -0.04 0.09 0.00 0.02 -0.12 0.02 3 6 -0.05 -0.07 -0.14 0.10 -0.02 0.01 -0.07 -0.01 -0.02 4 6 -0.05 0.07 0.14 -0.10 -0.02 0.01 -0.07 0.01 0.02 5 6 0.03 0.03 -0.12 0.04 0.09 0.00 0.02 0.12 -0.02 6 6 0.00 -0.02 0.04 0.05 -0.01 -0.01 0.12 0.14 -0.02 7 1 0.25 -0.22 0.10 0.32 -0.35 0.04 -0.11 -0.02 -0.05 8 1 -0.39 0.05 -0.01 -0.15 -0.11 0.00 -0.19 -0.05 -0.02 9 1 0.25 0.22 -0.10 -0.32 -0.35 0.04 -0.11 0.02 0.05 10 1 -0.39 -0.05 0.01 0.15 -0.11 0.00 -0.19 0.05 0.02 11 1 0.30 -0.06 -0.25 -0.11 0.08 -0.02 -0.56 -0.12 -0.06 12 1 0.06 0.14 0.03 -0.24 -0.38 0.01 0.07 -0.24 0.01 13 1 0.06 -0.14 -0.03 0.24 -0.38 0.01 0.07 0.24 -0.01 14 1 0.30 0.06 0.25 0.11 0.08 -0.02 -0.56 0.12 0.06 16 17 18 A A A Frequencies -- 1172.0473 1180.9524 1202.9054 Red. masses -- 1.1390 1.1526 1.0641 Frc consts -- 0.9218 0.9471 0.9072 IR Inten -- 3.2843 0.6159 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 2 6 0.00 -0.01 0.06 0.00 -0.01 -0.01 0.02 0.00 0.00 3 6 -0.01 0.00 -0.04 -0.01 -0.02 -0.08 -0.02 0.04 0.00 4 6 0.01 0.00 -0.04 -0.01 0.02 0.08 -0.02 -0.04 0.00 5 6 0.00 -0.01 0.06 0.00 0.01 0.01 0.02 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 7 1 0.22 -0.30 0.01 -0.23 0.47 0.05 -0.08 0.11 0.00 8 1 0.34 0.47 -0.01 0.04 0.44 0.01 -0.02 0.04 -0.01 9 1 -0.22 -0.30 0.01 -0.23 -0.47 -0.05 -0.08 -0.11 0.00 10 1 -0.34 0.47 -0.01 0.04 -0.44 -0.01 -0.02 -0.04 0.01 11 1 0.06 -0.02 -0.10 0.12 -0.01 0.00 -0.21 0.01 -0.01 12 1 0.04 0.06 -0.03 -0.03 -0.09 0.01 0.30 0.59 -0.02 13 1 -0.04 0.06 -0.03 -0.03 0.09 -0.01 0.30 -0.59 0.02 14 1 -0.06 -0.02 -0.10 0.12 0.01 0.00 -0.21 -0.01 0.01 19 20 21 A A A Frequencies -- 1223.0290 1246.3821 1345.3141 Red. masses -- 1.0260 1.0784 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1499 0.4633 0.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 0.06 -0.01 2 6 0.02 0.01 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 3 6 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.04 0.00 4 6 0.00 0.01 -0.01 0.00 0.04 0.02 -0.02 -0.04 0.00 5 6 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 6 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.06 -0.01 7 1 -0.06 0.15 0.02 0.23 -0.31 0.03 -0.18 0.21 -0.04 8 1 0.04 0.08 0.00 0.30 0.43 0.05 0.19 0.18 0.03 9 1 0.06 0.15 0.02 0.23 0.31 -0.03 0.18 0.21 -0.04 10 1 -0.04 0.08 0.00 0.30 -0.43 -0.05 -0.19 0.18 0.03 11 1 0.58 0.00 0.04 -0.26 0.02 -0.01 -0.39 -0.01 -0.03 12 1 -0.15 -0.33 0.02 -0.01 0.01 0.00 -0.20 -0.38 0.02 13 1 0.15 -0.33 0.02 -0.01 -0.01 0.00 0.20 -0.38 0.02 14 1 -0.58 0.00 0.04 -0.26 -0.02 0.01 0.39 -0.01 -0.03 22 23 24 A A A Frequencies -- 1383.2780 1389.6876 1427.9244 Red. masses -- 1.1226 1.1473 2.8334 Frc consts -- 1.2656 1.3054 3.4038 IR Inten -- 0.2490 2.7087 0.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.03 0.00 0.02 -0.07 0.01 2 6 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.07 0.00 3 6 -0.05 -0.05 -0.02 -0.07 0.00 -0.02 -0.07 0.26 0.01 4 6 0.05 -0.05 -0.02 -0.07 0.00 0.02 -0.07 -0.26 -0.01 5 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.07 0.00 6 6 -0.01 0.00 0.00 0.01 0.03 0.00 0.02 0.07 -0.01 7 1 0.20 0.21 0.41 0.23 0.18 0.42 0.13 -0.25 -0.10 8 1 -0.37 0.27 -0.18 0.37 -0.25 0.18 0.08 0.34 -0.05 9 1 -0.20 0.21 0.41 0.23 -0.18 -0.42 0.13 0.25 0.10 10 1 0.37 0.27 -0.18 0.37 0.25 -0.18 0.08 -0.34 0.05 11 1 -0.05 0.01 -0.01 0.08 -0.02 0.01 0.44 -0.07 0.04 12 1 0.00 0.00 0.00 0.04 0.01 0.00 0.05 -0.02 0.01 13 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.05 0.02 -0.01 14 1 0.05 0.01 -0.01 0.08 0.02 -0.01 0.44 0.07 -0.04 25 26 27 A A A Frequencies -- 1456.7219 1494.9727 1844.9018 Red. masses -- 2.4889 4.2729 9.7797 Frc consts -- 3.1118 5.6265 19.6121 IR Inten -- 2.4404 0.9877 2.5572 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.03 0.27 -0.02 -0.31 -0.34 0.01 2 6 0.09 -0.09 0.01 0.21 -0.07 0.02 0.39 0.17 0.02 3 6 -0.18 0.12 -0.01 -0.12 0.10 -0.01 -0.05 0.01 -0.01 4 6 0.18 0.12 -0.01 -0.12 -0.10 0.01 -0.06 -0.01 0.01 5 6 -0.09 -0.09 0.01 0.21 0.07 -0.02 0.40 -0.17 -0.02 6 6 -0.04 0.06 0.00 -0.03 -0.27 0.02 -0.31 0.34 -0.01 7 1 0.21 -0.41 0.00 -0.02 0.07 0.07 -0.10 0.11 -0.04 8 1 -0.20 -0.27 -0.04 0.02 -0.03 0.03 -0.07 -0.06 -0.03 9 1 -0.21 -0.41 0.00 -0.02 -0.07 -0.07 -0.11 -0.11 0.04 10 1 0.20 -0.27 -0.04 0.02 0.03 -0.03 -0.07 0.06 0.03 11 1 -0.07 -0.07 0.01 -0.41 -0.03 -0.03 -0.01 0.18 -0.02 12 1 -0.12 -0.27 0.02 -0.30 -0.29 0.02 -0.18 -0.01 -0.01 13 1 0.12 -0.27 0.02 -0.30 0.29 -0.02 -0.18 0.01 0.01 14 1 0.07 -0.07 0.01 -0.41 0.03 0.03 -0.01 -0.18 0.02 28 29 30 A A A Frequencies -- 1856.2033 2984.8408 3006.8168 Red. masses -- 9.0695 1.0848 1.0932 Frc consts -- 18.4113 5.6945 5.8234 IR Inten -- 2.8569 0.0003 2.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.01 0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.06 4 6 -0.07 -0.01 0.01 -0.01 0.01 -0.06 0.01 -0.01 0.06 5 6 0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.05 0.05 0.29 0.18 -0.23 0.30 0.20 -0.24 8 1 -0.05 -0.03 -0.02 -0.19 0.10 0.53 0.18 -0.10 -0.52 9 1 -0.08 -0.05 0.05 0.29 -0.18 0.23 -0.30 0.20 -0.24 10 1 0.05 -0.03 -0.02 -0.19 -0.10 -0.53 -0.18 -0.10 -0.52 11 1 0.08 -0.19 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.09 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.19 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3074.9141 3076.0027 3178.4197 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8391 5.8601 6.4041 IR Inten -- 2.9423 0.8744 30.4885 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 -0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 3 6 0.04 0.02 0.00 0.04 0.03 0.01 0.00 0.00 0.00 4 6 0.04 -0.02 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 7 1 -0.38 -0.25 0.35 -0.37 -0.24 0.34 0.01 0.00 0.00 8 1 -0.11 0.06 0.39 0.12 -0.06 -0.41 0.00 0.00 0.00 9 1 -0.38 0.25 -0.35 0.37 -0.24 0.34 -0.01 0.00 0.00 10 1 -0.11 -0.06 -0.39 -0.12 -0.06 -0.42 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.59 -0.04 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.33 -0.17 0.04 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.34 -0.17 0.04 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.60 -0.04 34 35 36 A A A Frequencies -- 3179.6870 3189.5062 3198.1444 Red. masses -- 1.0749 1.0811 1.0882 Frc consts -- 6.4028 6.4796 6.5579 IR Inten -- 22.3748 19.8538 27.5744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 2 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 6 6 -0.02 -0.01 0.00 0.04 0.02 0.00 0.05 0.02 0.00 7 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.63 -0.05 -0.01 -0.37 0.03 0.01 0.31 -0.02 12 1 0.28 -0.15 0.03 0.53 -0.27 0.06 -0.56 0.29 -0.06 13 1 0.28 0.14 -0.03 -0.53 -0.27 0.06 -0.56 -0.29 0.06 14 1 0.01 -0.63 0.05 0.01 -0.37 0.03 0.01 -0.31 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.52004 358.32631 679.58877 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 -0.00088 Z 0.00000 0.00088 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24710 0.24172 0.12745 Rotational constants (GHZ): 5.14875 5.03659 2.65564 Zero-point vibrational energy 327635.6 (Joules/Mol) 78.30678 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.98 398.22 658.39 784.02 864.84 (Kelvin) 1038.19 1191.78 1203.16 1392.23 1400.56 1413.81 1499.76 1548.60 1581.24 1663.73 1686.31 1699.12 1730.71 1759.66 1793.26 1935.60 1990.23 1999.45 2054.46 2095.90 2150.93 2654.40 2670.66 4294.51 4326.13 4424.11 4425.68 4573.03 4574.85 4588.98 4601.41 Zero-point correction= 0.124790 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096118 Sum of electronic and zero-point Energies= 0.152501 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.123829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 73.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.948 Vibrational 79.808 13.207 8.325 Vibration 1 0.604 1.950 3.466 Vibration 2 0.678 1.716 1.554 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.615167D-44 -44.211007 -101.799606 Total V=0 0.154238D+14 13.188192 30.366935 Vib (Bot) 0.208895D-56 -56.680072 -130.510690 Vib (Bot) 1 0.206536D+01 0.314996 0.725305 Vib (Bot) 2 0.695827D+00 -0.157499 -0.362655 Vib (Bot) 3 0.372428D+00 -0.428958 -0.987713 Vib (Bot) 4 0.289393D+00 -0.538512 -1.239970 Vib (Bot) 5 0.248136D+00 -0.605311 -1.393780 Vib (V=0) 0.523754D+01 0.719127 1.655852 Vib (V=0) 1 0.262502D+01 0.419133 0.965089 Vib (V=0) 2 0.135684D+01 0.132529 0.305158 Vib (V=0) 3 0.112346D+01 0.050558 0.116413 Vib (V=0) 4 0.107771D+01 0.032502 0.074838 Vib (V=0) 5 0.105819D+01 0.024562 0.056556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104584D+06 5.019465 11.557746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022344 0.000050320 0.000032212 2 6 -0.000020845 -0.000044289 0.000017074 3 6 0.000033404 0.000029565 -0.000031548 4 6 0.000037908 0.000026612 0.000014518 5 6 -0.000047351 -0.000054077 0.000043693 6 6 0.000037147 -0.000001848 -0.000063869 7 1 0.000007772 -0.000002723 0.000013054 8 1 0.000004218 -0.000009606 -0.000006519 9 1 0.000001572 0.000007876 -0.000013106 10 1 -0.000007015 0.000008210 0.000006777 11 1 -0.000005366 0.000009014 -0.000006356 12 1 -0.000018376 0.000001299 0.000012866 13 1 -0.000000882 -0.000022419 -0.000000731 14 1 0.000000159 0.000002065 -0.000018064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063869 RMS 0.000025315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079017 RMS 0.000015107 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02787 0.02791 0.03876 0.03981 0.04101 Eigenvalues --- 0.04376 0.08616 0.08800 0.08940 0.10582 Eigenvalues --- 0.11122 0.11387 0.11609 0.11655 0.17004 Eigenvalues --- 0.17825 0.18754 0.31562 0.31683 0.32069 Eigenvalues --- 0.33180 0.35415 0.35656 0.36376 0.36815 Eigenvalues --- 0.40685 0.44347 0.46929 0.50509 0.72843 Eigenvalues --- 0.79637 Angle between quadratic step and forces= 70.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024252 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R2 2.73924 -0.00008 0.00000 -0.00014 -0.00014 2.73911 R3 2.07819 0.00001 0.00000 0.00003 0.00003 2.07821 R4 2.80298 0.00004 0.00000 0.00012 0.00012 2.80309 R5 2.07925 -0.00001 0.00000 -0.00003 -0.00003 2.07922 R6 2.87335 0.00001 0.00000 0.00006 0.00006 2.87341 R7 2.12296 0.00001 0.00000 0.00002 0.00002 2.12297 R8 2.12802 0.00000 0.00000 -0.00003 -0.00003 2.12798 R9 2.80297 0.00005 0.00000 0.00013 0.00013 2.80309 R10 2.12802 0.00000 0.00000 -0.00003 -0.00003 2.12798 R11 2.12296 0.00001 0.00000 0.00002 0.00002 2.12297 R12 2.53751 -0.00002 0.00000 -0.00004 -0.00004 2.53747 R13 2.07925 -0.00001 0.00000 -0.00003 -0.00003 2.07922 R14 2.07819 0.00000 0.00000 0.00002 0.00002 2.07821 A1 2.10342 0.00001 0.00000 0.00002 0.00002 2.10345 A2 2.12908 0.00002 0.00000 0.00015 0.00015 2.12923 A3 2.05068 -0.00003 0.00000 -0.00017 -0.00017 2.05051 A4 2.13839 0.00000 0.00000 -0.00005 -0.00005 2.13834 A5 2.12333 0.00000 0.00000 0.00006 0.00006 2.12339 A6 2.02095 0.00000 0.00000 -0.00001 -0.00001 2.02094 A7 2.00058 -0.00002 0.00000 -0.00009 -0.00009 2.00049 A8 1.90863 0.00001 0.00000 -0.00001 -0.00001 1.90862 A9 1.87910 0.00001 0.00000 0.00008 0.00008 1.87918 A10 1.90010 0.00000 0.00000 -0.00006 -0.00006 1.90004 A11 1.90862 0.00000 0.00000 -0.00006 -0.00006 1.90856 A12 1.86186 0.00000 0.00000 0.00016 0.00016 1.86201 A13 2.00056 -0.00001 0.00000 -0.00007 -0.00007 2.00049 A14 1.90863 0.00000 0.00000 -0.00007 -0.00007 1.90856 A15 1.90010 0.00000 0.00000 -0.00006 -0.00006 1.90004 A16 1.87911 0.00001 0.00000 0.00007 0.00007 1.87918 A17 1.90863 0.00001 0.00000 -0.00001 -0.00001 1.90862 A18 1.86186 0.00000 0.00000 0.00015 0.00015 1.86201 A19 2.13836 0.00000 0.00000 -0.00002 -0.00002 2.13834 A20 2.02095 0.00000 0.00000 -0.00001 -0.00001 2.02094 A21 2.12334 0.00000 0.00000 0.00005 0.00005 2.12339 A22 2.10342 0.00001 0.00000 0.00003 0.00003 2.10345 A23 2.05068 -0.00003 0.00000 -0.00017 -0.00017 2.05051 A24 2.12909 0.00001 0.00000 0.00014 0.00014 2.12923 D1 -0.02898 0.00000 0.00000 0.00004 0.00004 -0.02894 D2 -3.13460 0.00001 0.00000 0.00028 0.00028 -3.13432 D3 3.11348 0.00000 0.00000 0.00009 0.00009 3.11357 D4 0.00786 0.00001 0.00000 0.00033 0.00033 0.00819 D5 -0.12883 -0.00001 0.00000 -0.00052 -0.00052 -0.12935 D6 3.01150 0.00000 0.00000 -0.00013 -0.00013 3.01137 D7 3.01194 -0.00001 0.00000 -0.00057 -0.00057 3.01137 D8 -0.13092 0.00000 0.00000 -0.00018 -0.00018 -0.13110 D9 0.31429 0.00001 0.00000 0.00042 0.00042 0.31471 D10 2.45323 0.00000 0.00000 0.00027 0.00027 2.45350 D11 -1.81346 0.00001 0.00000 0.00050 0.00050 -1.81297 D12 -2.86131 0.00000 0.00000 0.00019 0.00019 -2.86112 D13 -0.72237 -0.00001 0.00000 0.00005 0.00005 -0.72233 D14 1.29412 0.00001 0.00000 0.00027 0.00027 1.29439 D15 -0.43458 0.00000 0.00000 -0.00041 -0.00041 -0.43498 D16 1.67702 0.00000 0.00000 -0.00041 -0.00041 1.67660 D17 -2.57811 0.00000 0.00000 -0.00030 -0.00030 -2.57841 D18 -2.57812 0.00000 0.00000 -0.00029 -0.00029 -2.57841 D19 -0.46653 0.00000 0.00000 -0.00030 -0.00030 -0.46683 D20 1.56153 0.00000 0.00000 -0.00019 -0.00019 1.56134 D21 1.67702 0.00000 0.00000 -0.00041 -0.00041 1.67660 D22 -2.49458 0.00000 0.00000 -0.00042 -0.00042 -2.49499 D23 -0.46652 0.00000 0.00000 -0.00031 -0.00031 -0.46683 D24 0.31473 0.00000 0.00000 -0.00002 -0.00002 0.31471 D25 -2.86169 0.00001 0.00000 0.00057 0.00057 -2.86112 D26 -1.81303 0.00000 0.00000 0.00006 0.00006 -1.81297 D27 1.29375 0.00001 0.00000 0.00065 0.00065 1.29439 D28 2.45366 -0.00001 0.00000 -0.00015 -0.00015 2.45350 D29 -0.72276 0.00000 0.00000 0.00043 0.00043 -0.72233 D30 -0.02943 0.00001 0.00000 0.00049 0.00049 -0.02894 D31 3.11348 0.00000 0.00000 0.00008 0.00008 3.11357 D32 -3.13419 0.00000 0.00000 -0.00012 -0.00012 -3.13432 D33 0.00872 -0.00001 0.00000 -0.00053 -0.00053 0.00819 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-4.350086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4495 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5205 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1234 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4833 -DE/DX = 0.0001 ! ! R10 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1003 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5173 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9876 -DE/DX = 0.0 ! ! A3 A(6,1,12) 117.4951 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.5207 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.6579 -DE/DX = 0.0 ! ! A6 A(3,2,11) 115.7918 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6248 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.3564 -DE/DX = 0.0 ! ! A9 A(2,3,10) 107.6645 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8674 -DE/DX = 0.0 ! ! A11 A(4,3,10) 109.3561 -DE/DX = 0.0 ! ! A12 A(7,3,10) 106.6766 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.6237 -DE/DX = 0.0 ! ! A14 A(3,4,8) 109.3564 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.8676 -DE/DX = 0.0 ! ! A16 A(5,4,8) 107.6649 -DE/DX = 0.0 ! ! A17 A(5,4,9) 109.3564 -DE/DX = 0.0 ! ! A18 A(8,4,9) 106.6768 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.5192 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7916 -DE/DX = 0.0 ! ! A21 A(6,5,14) 121.6582 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5169 -DE/DX = 0.0 ! ! A23 A(1,6,13) 117.4951 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6603 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.5992 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 178.3891 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.4502 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -7.3816 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.546 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 172.5712 -DE/DX = 0.0 ! ! D8 D(12,1,6,13) -7.5012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 18.0076 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 140.5597 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -103.9037 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -163.9408 -DE/DX = 0.0 ! ! D13 D(11,2,3,7) -41.3888 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 74.1478 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -24.8994 -DE/DX = 0.0 ! ! D16 D(2,3,4,8) 96.0859 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -147.7149 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -147.7155 -DE/DX = 0.0 ! ! D19 D(7,3,4,8) -26.7302 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 89.4689 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) 96.0859 -DE/DX = 0.0 ! ! D22 D(10,3,4,8) -142.9288 -DE/DX = 0.0 ! ! D23 D(10,3,4,9) -26.7297 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 18.0326 -DE/DX = 0.0 ! ! D25 D(3,4,5,14) -163.9625 -DE/DX = 0.0 ! ! D26 D(8,4,5,6) -103.8788 -DE/DX = 0.0 ! ! D27 D(8,4,5,14) 74.1262 -DE/DX = 0.0 ! ! D28 D(9,4,5,6) 140.5842 -DE/DX = 0.0 ! ! D29 D(9,4,5,14) -41.4109 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.6865 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 178.3893 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) -179.5761 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:42:53 2013.