Entering Link 1 = C:\G09W\l1.exe PID= 2352. 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 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Cis-Butadiene\TS \OPtimisationTS.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.53754 -0.11937 -0.70955 C -0.12836 0.14992 -1.41561 H -2.43209 -0.31024 -1.26474 H 0.60471 -0.20305 -0.84664 H -0.21343 -0.39582 -2.37848 H -0.10441 1.18349 -1.63892 C -1.57146 -0.10215 0.64512 H -2.49281 -0.27943 1.15951 C -0.1747 0.19467 1.41329 H -0.53276 0.65334 2.36714 H 0.21425 -0.75242 1.64681 H 0.36115 0.80767 0.87376 C 1.90337 0.61503 0.82597 C 1.88082 0.49169 -0.58714 H 1.16968 1.02854 1.32528 H 2.89405 0.3494 1.32915 H 1.08254 0.79356 -1.08693 H 2.80691 0.11441 -1.08307 The following ModRedundant input section has been read: B 2 14 F B 9 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.599 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 0.9928 estimate D2E/DX2 ! ! R5 R(2,5) 1.11 estimate D2E/DX2 ! ! R6 R(2,6) 1.0577 estimate D2E/DX2 ! ! R7 R(2,14) 2.2 Frozen ! ! R8 R(4,17) 1.1311 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.6215 estimate D2E/DX2 ! ! R11 R(9,10) 1.1173 estimate D2E/DX2 ! ! R12 R(9,11) 1.0501 estimate D2E/DX2 ! ! R13 R(9,12) 0.9767 estimate D2E/DX2 ! ! R14 R(9,13) 2.2 Frozen ! ! R15 R(12,15) 0.952 estimate D2E/DX2 ! ! R16 R(13,14) 1.4187 estimate D2E/DX2 ! ! R17 R(13,15) 0.9791 estimate D2E/DX2 ! ! R18 R(13,16) 1.1425 estimate D2E/DX2 ! ! R19 R(14,17) 0.989 estimate D2E/DX2 ! ! R20 R(14,18) 1.1162 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.528 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.4718 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.7423 estimate D2E/DX2 ! ! A5 A(1,2,5) 103.4555 estimate D2E/DX2 ! ! A6 A(1,2,6) 106.1264 estimate D2E/DX2 ! ! A7 A(4,2,5) 112.2652 estimate D2E/DX2 ! ! A8 A(4,2,6) 116.8517 estimate D2E/DX2 ! ! A9 A(5,2,6) 107.3989 estimate D2E/DX2 ! ! A10 A(2,4,17) 82.9304 estimate D2E/DX2 ! ! A11 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A12 A(1,7,9) 117.0215 estimate D2E/DX2 ! ! A13 A(8,7,9) 122.9785 estimate D2E/DX2 ! ! A14 A(7,9,10) 101.7434 estimate D2E/DX2 ! ! A15 A(7,9,11) 105.0288 estimate D2E/DX2 ! ! A16 A(7,9,12) 109.013 estimate D2E/DX2 ! ! A17 A(10,9,11) 107.4022 estimate D2E/DX2 ! ! A18 A(10,9,12) 112.9388 estimate D2E/DX2 ! ! A19 A(11,9,12) 119.0557 estimate D2E/DX2 ! ! A20 A(9,12,15) 110.4595 estimate D2E/DX2 ! ! A21 A(14,13,15) 122.1949 estimate D2E/DX2 ! ! A22 A(14,13,16) 115.6124 estimate D2E/DX2 ! ! A23 A(15,13,16) 121.5599 estimate D2E/DX2 ! ! A24 A(13,14,17) 119.3175 estimate D2E/DX2 ! ! A25 A(13,14,18) 117.3072 estimate D2E/DX2 ! ! A26 A(17,14,18) 123.2509 estimate D2E/DX2 ! ! A27 A(12,15,13) 107.2503 estimate D2E/DX2 ! ! A28 A(4,17,14) 87.9763 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -147.5418 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -27.5561 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 85.3507 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 32.3245 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 152.3101 estimate D2E/DX2 ! ! D6 D(7,1,2,6) -94.783 estimate D2E/DX2 ! ! D7 D(2,1,7,8) -179.8697 estimate D2E/DX2 ! ! D8 D(2,1,7,9) 0.1514 estimate D2E/DX2 ! ! D9 D(3,1,7,8) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,7,9) -179.9788 estimate D2E/DX2 ! ! D11 D(1,2,4,17) -134.6196 estimate D2E/DX2 ! ! D12 D(5,2,4,17) 110.9194 estimate D2E/DX2 ! ! D13 D(6,2,4,17) -13.7918 estimate D2E/DX2 ! ! D14 D(2,4,17,14) -176.3168 estimate D2E/DX2 ! ! D15 D(1,7,9,10) 152.5688 estimate D2E/DX2 ! ! D16 D(1,7,9,11) -95.5858 estimate D2E/DX2 ! ! D17 D(1,7,9,12) 33.0517 estimate D2E/DX2 ! ! D18 D(8,7,9,10) -27.4094 estimate D2E/DX2 ! ! D19 D(8,7,9,11) 84.4359 estimate D2E/DX2 ! ! D20 D(8,7,9,12) -146.9265 estimate D2E/DX2 ! ! D21 D(7,9,12,15) 177.3416 estimate D2E/DX2 ! ! D22 D(10,9,12,15) 65.0333 estimate D2E/DX2 ! ! D23 D(11,9,12,15) -62.314 estimate D2E/DX2 ! ! D24 D(9,12,15,13) 111.2362 estimate D2E/DX2 ! ! D25 D(15,13,14,17) -2.8864 estimate D2E/DX2 ! ! D26 D(15,13,14,18) 173.1908 estimate D2E/DX2 ! ! D27 D(16,13,14,17) -173.8944 estimate D2E/DX2 ! ! D28 D(16,13,14,18) 2.1829 estimate D2E/DX2 ! ! D29 D(14,13,15,12) 34.7444 estimate D2E/DX2 ! ! D30 D(16,13,15,12) -154.7763 estimate D2E/DX2 ! ! D31 D(13,14,17,4) -82.6811 estimate D2E/DX2 ! ! D32 D(18,14,17,4) 101.4874 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537537 -0.119368 -0.709547 2 6 0 -0.128364 0.149921 -1.415608 3 1 0 -2.432094 -0.310242 -1.264736 4 1 0 0.604714 -0.203047 -0.846636 5 1 0 -0.213427 -0.395822 -2.378481 6 1 0 -0.104410 1.183493 -1.638922 7 6 0 -1.571464 -0.102150 0.645118 8 1 0 -2.492808 -0.279431 1.159508 9 6 0 -0.174696 0.194674 1.413291 10 1 0 -0.532758 0.653341 2.367140 11 1 0 0.214253 -0.752423 1.646814 12 1 0 0.361149 0.807666 0.873761 13 6 0 1.903368 0.615032 0.825966 14 6 0 1.880824 0.491686 -0.587139 15 1 0 1.169681 1.028544 1.325284 16 1 0 2.894051 0.349403 1.329150 17 1 0 1.082540 0.793556 -1.086931 18 1 0 2.806910 0.114415 -1.083066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599001 0.000000 3 H 1.070000 2.354078 0.000000 4 H 2.148263 0.992834 3.067328 0.000000 5 H 2.148263 1.110044 2.483995 1.747303 0.000000 6 H 2.148263 1.057692 2.790944 1.747303 1.747303 7 C 1.355200 2.528373 2.105120 2.640315 3.327561 8 H 2.105120 3.522237 2.425200 3.691218 4.210284 9 C 2.542125 2.829632 3.538731 2.423413 3.837671 10 H 3.327561 3.837466 4.210284 3.515053 4.870692 11 H 3.003658 3.210925 3.959267 2.582938 4.063628 12 H 2.640315 2.431761 3.691218 2.010132 3.515053 13 C 3.838876 3.060868 4.901367 2.270100 3.971288 14 C 3.474702 2.200000 4.438860 1.475957 2.895249 15 H 3.575929 3.157434 4.633933 2.559930 4.202343 16 H 4.900511 4.087601 5.960805 3.206292 4.894723 17 H 2.800116 1.410171 3.688175 1.131051 2.182258 18 H 4.366736 2.954264 5.259324 2.237487 3.325790 6 7 8 9 10 6 H 0.000000 7 C 3.003658 0.000000 8 H 3.959267 1.070000 0.000000 9 C 3.209160 1.621467 2.379669 0.000000 10 H 4.063628 2.148263 2.483995 1.117324 0.000000 11 H 3.826928 2.148263 2.790944 1.050146 1.747303 12 H 2.582938 2.148263 3.067328 0.976719 1.747303 13 C 3.229550 3.552677 4.498631 2.200000 2.882949 14 C 2.350744 3.713407 4.772216 2.883590 3.818281 15 H 3.230145 3.042198 3.892571 1.584435 2.030897 16 H 4.300689 4.540113 5.426091 3.073797 3.593442 17 H 1.365868 3.293330 4.356708 2.861889 3.815686 18 H 3.150823 4.712078 5.768124 3.889499 4.831950 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.323109 1.554938 0.000000 14 C 3.052181 2.131545 1.418657 0.000000 15 H 2.046477 0.952043 0.979085 2.109811 0.000000 16 H 2.914833 2.613997 1.142456 2.172334 1.853294 17 H 3.258425 2.089239 2.089212 0.989028 2.425200 18 H 3.863356 3.208039 2.170577 1.116204 3.052261 16 17 18 16 H 0.000000 17 H 3.052261 0.000000 18 H 2.425200 1.853294 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.747564 0.583635 -0.019816 2 6 0 -0.383284 1.416438 0.024705 3 1 0 -2.708529 1.053978 -0.034783 4 1 0 0.325320 0.925885 -0.468201 5 1 0 -0.650044 2.375618 -0.466222 6 1 0 -0.198992 1.624042 1.045318 7 6 0 -1.654391 -0.768186 -0.041431 8 1 0 -2.541790 -1.365174 -0.073466 9 6 0 -0.163137 -1.404323 -0.016013 10 1 0 -0.346855 -2.395380 0.466133 11 1 0 0.073424 -1.584103 -1.023249 12 1 0 0.420436 -0.826244 0.512426 13 6 0 1.894150 -0.628342 0.057636 14 6 0 1.721693 0.777993 -0.013536 15 1 0 1.292886 -1.202109 0.575207 16 1 0 2.864598 -1.030266 -0.391691 17 1 0 0.946514 1.194308 0.438079 18 1 0 2.518226 1.366151 -0.528819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9507672 2.7125232 1.8039428 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 155.1235202001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=884035. SCF Done: E(RAM1) = 0.411485130241 A.U. after 13 cycles Convg = 0.6481D-08 -V/T = 1.0180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42065 -1.20176 -1.15576 -0.95818 -0.84568 Alpha occ. eigenvalues -- -0.68369 -0.63999 -0.58901 -0.54579 -0.52382 Alpha occ. eigenvalues -- -0.51609 -0.49161 -0.45417 -0.44589 -0.43894 Alpha occ. eigenvalues -- -0.37335 -0.35828 -0.33796 Alpha virt. eigenvalues -- 0.03532 0.05121 0.13218 0.13882 0.15515 Alpha virt. eigenvalues -- 0.15707 0.16263 0.16836 0.17579 0.18104 Alpha virt. eigenvalues -- 0.18178 0.18742 0.19170 0.19905 0.20750 Alpha virt. eigenvalues -- 0.21213 0.21646 0.22019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206860 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211741 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.873722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.927141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910491 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201346 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873596 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221568 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.929792 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906704 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850582 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.292590 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.297242 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835101 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.896121 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885295 Mulliken atomic charges: 1 1 C -0.206860 2 C -0.211741 3 H 0.126278 4 H 0.144859 5 H 0.072859 6 H 0.089509 7 C -0.201346 8 H 0.126404 9 C -0.221568 10 H 0.070208 11 H 0.093296 12 H 0.149418 13 C -0.292590 14 C -0.297242 15 H 0.164899 16 H 0.103879 17 H 0.175030 18 H 0.114705 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080582 2 C 0.095488 7 C -0.074942 9 C 0.091355 13 C -0.023812 14 C -0.007506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0496 Y= 0.1231 Z= 0.1612 Tot= 0.2088 N-N= 1.551235202001D+02 E-N=-2.625499689252D+02 KE=-2.291290164156D+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 0.063275530 0.013921984 0.027957461 2 6 -0.269284394 -0.062322400 -0.074455484 3 1 -0.007254765 -0.001470063 -0.017315314 4 1 0.015522007 -0.108462690 0.055113438 5 1 0.004061565 -0.006154792 -0.010055099 6 1 -0.018011683 0.054160424 -0.017424269 7 6 0.068947450 0.012331122 -0.023656946 8 1 -0.007132494 -0.001330747 0.017232171 9 6 -0.264473463 -0.087989719 0.057148449 10 1 0.002765892 0.005098164 0.007753471 11 1 0.021708313 -0.046703239 0.008504247 12 1 -0.040804041 0.069839130 -0.083331614 13 6 0.221392946 -0.040969888 -0.149591617 14 6 0.205425441 0.010379988 0.167171936 15 1 0.020278527 0.087584450 0.085156515 16 1 -0.026362259 0.000502766 -0.006606097 17 1 0.022526733 0.100414496 -0.045751994 18 1 -0.012581304 0.001171015 0.002150745 ------------------------------------------------------------------- Cartesian Forces: Max 0.269284394 RMS 0.084036507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.180474272 RMS 0.039834149 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.00626 0.01180 0.01271 0.01733 Eigenvalues --- 0.01764 0.01835 0.01918 0.02351 0.02975 Eigenvalues --- 0.04545 0.05184 0.06848 0.07656 0.07891 Eigenvalues --- 0.10256 0.10868 0.11059 0.12215 0.13204 Eigenvalues --- 0.13782 0.15626 0.15760 0.15929 0.15984 Eigenvalues --- 0.16000 0.16000 0.16822 0.18620 0.20944 Eigenvalues --- 0.22264 0.23659 0.29392 0.31837 0.31952 Eigenvalues --- 0.32595 0.35157 0.37230 0.37230 0.38830 Eigenvalues --- 0.38926 0.39856 0.41902 0.49296 0.50649 Eigenvalues --- 0.529861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49239448D-01 EMin= 3.64974373D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05926763 RMS(Int)= 0.00274658 Iteration 2 RMS(Cart)= 0.00262604 RMS(Int)= 0.00099311 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00099309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099309 Iteration 1 RMS(Cart)= 0.00052135 RMS(Int)= 0.00020223 Iteration 2 RMS(Cart)= 0.00011628 RMS(Int)= 0.00021897 Iteration 3 RMS(Cart)= 0.00002600 RMS(Int)= 0.00022676 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00022866 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00022909 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02167 -0.05286 0.00000 -0.07366 -0.07371 2.94797 R2 2.02201 0.01531 0.00000 0.01540 0.01540 2.03741 R3 2.56096 -0.02005 0.00000 -0.01810 -0.01782 2.54314 R4 1.87618 0.08275 0.00000 0.03708 0.03881 1.91499 R5 2.09768 0.01144 0.00000 0.01263 0.01263 2.11030 R6 1.99875 0.05620 0.00000 0.05484 0.05484 2.05359 R7 4.15740 0.18047 0.00000 0.00000 0.00000 4.15740 R8 2.13738 0.09595 0.00000 0.13282 0.13377 2.27115 R9 2.02201 0.01465 0.00000 0.01473 0.01473 2.03674 R10 3.06413 -0.06450 0.00000 -0.09322 -0.09291 2.97122 R11 2.11144 0.00783 0.00000 0.00878 0.00878 2.12022 R12 1.98449 0.05205 0.00000 0.04985 0.04985 2.03434 R13 1.84573 0.10240 0.00000 0.07486 0.07805 1.92378 R14 4.15740 0.14802 0.00000 0.00000 0.00000 4.15740 R15 1.79910 0.08625 0.00000 0.11128 0.11468 1.91378 R16 2.68087 -0.06716 0.00000 -0.05803 -0.05832 2.62255 R17 1.85020 0.09517 0.00000 0.06674 0.06975 1.91995 R18 2.15893 -0.02589 0.00000 -0.03064 -0.03064 2.12829 R19 1.86899 0.04509 0.00000 0.00396 0.00569 1.87468 R20 2.10932 -0.01179 0.00000 -0.01319 -0.01319 2.09613 A1 2.13852 -0.02118 0.00000 -0.02606 -0.02633 2.11218 A2 2.05027 0.02020 0.00000 0.01447 0.01492 2.06519 A3 2.09440 0.00097 0.00000 0.01155 0.01126 2.10565 A4 1.91536 -0.01081 0.00000 -0.02864 -0.02859 1.88677 A5 1.80564 0.00455 0.00000 0.00691 0.00689 1.81253 A6 1.85226 -0.00921 0.00000 -0.01401 -0.01386 1.83839 A7 1.95940 -0.00131 0.00000 -0.00697 -0.00695 1.95244 A8 2.03945 0.01757 0.00000 0.04258 0.04228 2.08173 A9 1.87447 -0.00257 0.00000 -0.00407 -0.00419 1.87028 A10 1.44741 0.03783 0.00000 -0.00472 -0.00331 1.44410 A11 2.09440 0.00444 0.00000 0.01679 0.01635 2.11074 A12 2.04241 0.01462 0.00000 0.00629 0.00712 2.04953 A13 2.14638 -0.01906 0.00000 -0.02308 -0.02352 2.12286 A14 1.77576 0.01347 0.00000 0.02746 0.02735 1.80311 A15 1.83310 -0.00483 0.00000 -0.00557 -0.00602 1.82708 A16 1.90264 -0.00323 0.00000 -0.01644 -0.01548 1.88716 A17 1.87452 0.00060 0.00000 0.00245 0.00249 1.87702 A18 1.97115 -0.00539 0.00000 -0.01251 -0.01264 1.95852 A19 2.07791 0.00142 0.00000 0.00825 0.00796 2.08587 A20 1.92788 -0.01527 0.00000 -0.04286 -0.03933 1.88855 A21 2.13270 0.00545 0.00000 0.01430 0.01358 2.14629 A22 2.01782 0.00135 0.00000 -0.00111 -0.00078 2.01703 A23 2.12162 -0.00662 0.00000 -0.01365 -0.01326 2.10836 A24 2.08248 0.00375 0.00000 0.01867 0.01768 2.10017 A25 2.04740 0.00152 0.00000 -0.00375 -0.00328 2.04411 A26 2.15113 -0.00554 0.00000 -0.01582 -0.01539 2.13575 A27 1.87187 -0.02736 0.00000 -0.06418 -0.06015 1.81172 A28 1.53548 -0.01170 0.00000 -0.09983 -0.09697 1.43850 D1 -2.57509 0.00247 0.00000 0.01896 0.01859 -2.55650 D2 -0.48095 -0.00177 0.00000 0.00079 0.00067 -0.48027 D3 1.48965 -0.00625 0.00000 -0.00621 -0.00644 1.48321 D4 0.56417 -0.00139 0.00000 0.00202 0.00177 0.56594 D5 2.65831 -0.00563 0.00000 -0.01614 -0.01614 2.64217 D6 -1.65428 -0.01011 0.00000 -0.02314 -0.02325 -1.67753 D7 -3.13932 0.00374 0.00000 0.02879 0.02889 -3.11043 D8 0.00264 -0.00130 0.00000 0.01792 0.01763 0.02027 D9 0.00000 -0.00004 0.00000 0.01225 0.01209 0.01209 D10 -3.14122 -0.00509 0.00000 0.00138 0.00083 -3.14039 D11 -2.34956 -0.00515 0.00000 -0.02119 -0.02064 -2.37020 D12 1.93591 -0.00334 0.00000 -0.00806 -0.00805 1.92786 D13 -0.24071 -0.01346 0.00000 -0.03221 -0.03256 -0.27327 D14 -3.07731 -0.01088 0.00000 -0.00152 -0.00285 -3.08016 D15 2.66283 0.00472 0.00000 0.02012 0.02024 2.68307 D16 -1.66829 0.00880 0.00000 0.03116 0.03118 -1.63711 D17 0.57686 0.00537 0.00000 0.02744 0.02762 0.60448 D18 -0.47839 -0.00049 0.00000 0.00889 0.00889 -0.46949 D19 1.47369 0.00359 0.00000 0.01994 0.01983 1.49351 D20 -2.56435 0.00016 0.00000 0.01622 0.01627 -2.54808 D21 3.09520 0.01567 0.00000 0.04063 0.04096 3.13616 D22 1.13505 0.00417 0.00000 0.02393 0.02385 1.15890 D23 -1.08758 0.00742 0.00000 0.02517 0.02549 -1.06209 D24 1.94144 -0.04028 0.00000 -0.13269 -0.12918 1.81226 D25 -0.05038 0.00217 0.00000 0.00569 0.00603 -0.04434 D26 3.02275 -0.00226 0.00000 -0.00903 -0.00885 3.01390 D27 -3.03503 0.00156 0.00000 0.01031 0.01059 -3.02444 D28 0.03810 -0.00288 0.00000 -0.00442 -0.00429 0.03381 D29 0.60640 0.01090 0.00000 0.05281 0.05310 0.65950 D30 -2.70136 0.01235 0.00000 0.04923 0.04958 -2.65178 D31 -1.44306 -0.01543 0.00000 -0.04832 -0.04805 -1.49111 D32 1.77129 -0.01104 0.00000 -0.03328 -0.03296 1.73833 Item Value Threshold Converged? Maximum Force 0.070238 0.000450 NO RMS Force 0.026789 0.000300 NO Maximum Displacement 0.197075 0.001800 NO RMS Displacement 0.058640 0.001200 NO Predicted change in Energy=-6.788018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497694 -0.123123 -0.701159 2 6 0 -0.138530 0.165386 -1.410405 3 1 0 -2.386280 -0.342232 -1.271083 4 1 0 0.605414 -0.193722 -0.823456 5 1 0 -0.215454 -0.394515 -2.373560 6 1 0 -0.159972 1.224535 -1.652669 7 6 0 -1.530480 -0.114174 0.644184 8 1 0 -2.440267 -0.336074 1.177751 9 6 0 -0.191497 0.216421 1.399140 10 1 0 -0.543832 0.641137 2.376019 11 1 0 0.250836 -0.743555 1.603322 12 1 0 0.323681 0.898581 0.846310 13 6 0 1.893028 0.607051 0.814192 14 6 0 1.869387 0.477704 -0.567359 15 1 0 1.184080 1.116304 1.334096 16 1 0 2.834308 0.250843 1.319687 17 1 0 1.119480 0.858553 -1.093417 18 1 0 2.753721 0.010127 -1.046630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559998 0.000000 3 H 1.078150 2.308564 0.000000 4 H 2.107843 1.013371 3.028640 0.000000 5 H 2.124787 1.116725 2.435298 1.765493 0.000000 6 H 2.123925 1.086715 2.748967 1.812419 1.773157 7 C 1.345772 2.497402 2.110130 2.592747 3.303735 8 H 2.112840 3.499715 2.449436 3.647090 4.191064 9 C 2.496537 2.810507 3.501322 2.396501 3.821921 10 H 3.311037 3.837657 4.202735 3.500628 4.872259 11 H 2.958534 3.171802 3.921434 2.513422 4.019309 12 H 2.599220 2.417432 3.656072 2.015098 3.511457 13 C 3.785027 3.044852 4.854069 2.231832 3.951024 14 C 3.422883 2.200000 4.390698 1.453969 2.893041 15 H 3.587527 3.191525 4.654219 2.589605 4.241225 16 H 4.794778 4.037136 5.858187 3.123886 4.832970 17 H 2.822614 1.470901 3.709960 1.201842 2.234053 18 H 4.267508 2.919170 5.156951 2.169466 3.277266 6 7 8 9 10 6 H 0.000000 7 C 2.990982 0.000000 8 H 3.955568 1.077796 0.000000 9 C 3.214160 1.572301 2.326205 0.000000 10 H 4.088769 2.131484 2.446887 1.121970 0.000000 11 H 3.826698 2.118762 2.754848 1.076524 1.773678 12 H 2.566138 2.122367 3.045264 1.018023 1.777319 13 C 3.268256 3.502781 4.449618 2.200000 2.894607 14 C 2.419494 3.657493 4.720250 2.860530 3.809700 15 H 3.277035 3.059231 3.907651 1.645062 2.072936 16 H 4.329975 4.431807 5.309026 3.027043 3.560898 17 H 1.443503 3.314776 4.388295 2.888569 3.853681 18 H 3.214292 4.607459 5.660851 3.833882 4.794429 11 12 13 14 15 11 H 0.000000 12 H 1.809692 0.000000 13 C 2.267963 1.596518 0.000000 14 C 2.970360 2.136541 1.387794 0.000000 15 H 2.098215 1.012731 1.015996 2.119668 0.000000 16 H 2.782733 2.635696 1.126240 2.131544 1.863460 17 H 3.254795 2.097007 2.073789 0.992040 2.442014 18 H 3.722192 3.205880 2.135361 1.109222 3.058637 16 17 18 16 H 0.000000 17 H 3.022088 0.000000 18 H 2.379894 1.841944 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.715006 0.569759 -0.029479 2 6 0 -0.401420 1.408099 0.043105 3 1 0 -2.679168 1.050340 -0.072381 4 1 0 0.321223 0.905218 -0.458710 5 1 0 -0.668232 2.367384 -0.462522 6 1 0 -0.260025 1.629955 1.097494 7 6 0 -1.615368 -0.771973 -0.059985 8 1 0 -2.494005 -1.391182 -0.138867 9 6 0 -0.172476 -1.392855 0.008556 10 1 0 -0.348609 -2.407033 0.454914 11 1 0 0.112199 -1.535854 -1.019751 12 1 0 0.398451 -0.801762 0.609406 13 6 0 1.881706 -0.606443 0.052023 14 6 0 1.702156 0.767529 -0.025014 15 1 0 1.326806 -1.203466 0.658568 16 1 0 2.790309 -1.008389 -0.478352 17 1 0 0.983378 1.208888 0.497198 18 1 0 2.440129 1.341199 -0.622234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9958478 2.7790122 1.8472267 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 155.6058593570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.341854129755 A.U. after 12 cycles Convg = 0.8317D-08 -V/T = 1.0149 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 0.041434869 0.009182385 0.013645980 2 6 -0.232967696 -0.046540399 -0.072397562 3 1 -0.005258242 -0.000900707 -0.012501796 4 1 0.005516389 -0.092162220 0.039671442 5 1 0.006073651 -0.002697606 -0.006429532 6 1 -0.010772867 0.029619754 -0.010416028 7 6 0.048344150 0.010554853 -0.011241927 8 1 -0.005143883 -0.000618676 0.012317101 9 6 -0.210807931 -0.076827658 0.046606389 10 1 0.004967812 0.003136834 0.004327725 11 1 0.017100994 -0.025712685 0.004216984 12 1 -0.047001441 0.052097063 -0.052081869 13 6 0.176102585 -0.030486415 -0.100247353 14 6 0.188150361 0.002342417 0.135854541 15 1 0.033548758 0.069859085 0.061097435 16 1 -0.018858731 0.000335824 -0.000482628 17 1 0.017316204 0.098820857 -0.049931439 18 1 -0.007744982 -0.000002706 -0.002007464 ------------------------------------------------------------------- Cartesian Forces: Max 0.232967696 RMS 0.069073011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.164336007 RMS 0.032734070 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.96D-02 DEPred=-6.79D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0633D+00 Trust test= 1.03D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11174357 RMS(Int)= 0.01430314 Iteration 2 RMS(Cart)= 0.01327433 RMS(Int)= 0.00542469 Iteration 3 RMS(Cart)= 0.00023867 RMS(Int)= 0.00542123 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00542123 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00542123 Iteration 1 RMS(Cart)= 0.00279120 RMS(Int)= 0.00094293 Iteration 2 RMS(Cart)= 0.00055136 RMS(Int)= 0.00101453 Iteration 3 RMS(Cart)= 0.00010934 RMS(Int)= 0.00104390 Iteration 4 RMS(Cart)= 0.00002179 RMS(Int)= 0.00105019 Iteration 5 RMS(Cart)= 0.00000437 RMS(Int)= 0.00105144 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00105169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94797 -0.03338 -0.14741 0.00000 -0.14781 2.80015 R2 2.03741 0.01113 0.03080 0.00000 0.03080 2.06821 R3 2.54314 -0.00406 -0.03563 0.00000 -0.03437 2.50877 R4 1.91499 0.06128 0.07762 0.00000 0.08619 2.00118 R5 2.11030 0.00648 0.02525 0.00000 0.02525 2.13556 R6 2.05359 0.03140 0.10969 0.00000 0.10969 2.16328 R7 4.15740 0.16434 0.00000 0.00000 0.00000 4.15740 R8 2.27115 0.09052 0.26755 0.00000 0.27146 2.54261 R9 2.03674 0.01057 0.02946 0.00000 0.02947 2.06621 R10 2.97122 -0.04229 -0.18582 0.00000 -0.18414 2.78708 R11 2.12022 0.00340 0.01756 0.00000 0.01756 2.13777 R12 2.03434 0.03076 0.09970 0.00000 0.09970 2.13403 R13 1.92378 0.07632 0.15610 0.00000 0.17003 2.09381 R14 4.15740 0.12253 0.00000 0.00000 0.00000 4.15740 R15 1.91378 0.07911 0.22937 0.00000 0.24587 2.15965 R16 2.62255 -0.03126 -0.11664 0.00000 -0.11802 2.50453 R17 1.91995 0.07332 0.13950 0.00000 0.15119 2.07114 R18 2.12829 -0.01608 -0.06129 0.00000 -0.06128 2.06700 R19 1.87468 0.05219 0.01139 0.00000 0.01894 1.89363 R20 2.09613 -0.00531 -0.02639 0.00000 -0.02638 2.06974 A1 2.11218 -0.01576 -0.05267 0.00000 -0.05385 2.05834 A2 2.06519 0.01569 0.02984 0.00000 0.03170 2.09689 A3 2.10565 0.00003 0.02251 0.00000 0.02109 2.12674 A4 1.88677 -0.00652 -0.05718 0.00000 -0.05655 1.83022 A5 1.81253 0.00713 0.01377 0.00000 0.01375 1.82627 A6 1.83839 -0.00515 -0.02772 0.00000 -0.02686 1.81153 A7 1.95244 -0.00256 -0.01391 0.00000 -0.01386 1.93858 A8 2.08173 0.00927 0.08456 0.00000 0.08253 2.16426 A9 1.87028 -0.00234 -0.00837 0.00000 -0.00914 1.86114 A10 1.44410 0.03468 -0.00662 0.00000 -0.00143 1.44267 A11 2.11074 0.00116 0.03270 0.00000 0.03041 2.14115 A12 2.04953 0.01420 0.01424 0.00000 0.01844 2.06797 A13 2.12286 -0.01540 -0.04705 0.00000 -0.04933 2.07352 A14 1.80311 0.01299 0.05470 0.00000 0.05398 1.85708 A15 1.82708 -0.00318 -0.01203 0.00000 -0.01491 1.81217 A16 1.88716 0.00019 -0.03096 0.00000 -0.02466 1.86249 A17 1.87702 0.00001 0.00499 0.00000 0.00535 1.88236 A18 1.95852 -0.00647 -0.02527 0.00000 -0.02653 1.93198 A19 2.08587 -0.00098 0.01592 0.00000 0.01433 2.10020 A20 1.88855 -0.00435 -0.07865 0.00000 -0.05926 1.82929 A21 2.14629 0.00448 0.02717 0.00000 0.02243 2.16872 A22 2.01703 0.00399 -0.00157 0.00000 0.00052 2.01755 A23 2.10836 -0.00812 -0.02652 0.00000 -0.02386 2.08450 A24 2.10017 0.00262 0.03536 0.00000 0.03001 2.13018 A25 2.04411 0.00353 -0.00656 0.00000 -0.00402 2.04010 A26 2.13575 -0.00640 -0.03078 0.00000 -0.02858 2.10717 A27 1.81172 -0.01349 -0.12031 0.00000 -0.09810 1.71362 A28 1.43850 -0.00615 -0.19395 0.00000 -0.17574 1.26277 D1 -2.55650 0.00082 0.03718 0.00000 0.03512 -2.52138 D2 -0.48027 -0.00151 0.00135 0.00000 0.00071 -0.47956 D3 1.48321 -0.00321 -0.01288 0.00000 -0.01427 1.46894 D4 0.56594 -0.00178 0.00355 0.00000 0.00211 0.56805 D5 2.64217 -0.00411 -0.03228 0.00000 -0.03230 2.60988 D6 -1.67753 -0.00581 -0.04651 0.00000 -0.04728 -1.72480 D7 -3.11043 0.00345 0.05777 0.00000 0.05863 -3.05180 D8 0.02027 -0.00070 0.03526 0.00000 0.03368 0.05395 D9 0.01209 0.00068 0.02417 0.00000 0.02346 0.03554 D10 -3.14039 -0.00347 0.00166 0.00000 -0.00150 3.14130 D11 -2.37020 -0.00103 -0.04128 0.00000 -0.03776 -2.40795 D12 1.92786 -0.00444 -0.01610 0.00000 -0.01588 1.91197 D13 -0.27327 -0.00689 -0.06512 0.00000 -0.06711 -0.34038 D14 -3.08016 -0.01242 -0.00570 0.00000 -0.01321 -3.09337 D15 2.68307 0.00425 0.04048 0.00000 0.04149 2.72456 D16 -1.63711 0.00807 0.06235 0.00000 0.06250 -1.57461 D17 0.60448 0.00500 0.05523 0.00000 0.05657 0.66105 D18 -0.46949 0.00019 0.01778 0.00000 0.01804 -0.45146 D19 1.49351 0.00400 0.03966 0.00000 0.03905 1.53256 D20 -2.54808 0.00094 0.03254 0.00000 0.03312 -2.51497 D21 3.13616 0.01476 0.08192 0.00000 0.08387 -3.06316 D22 1.15890 0.00244 0.04770 0.00000 0.04738 1.20628 D23 -1.06209 0.00996 0.05098 0.00000 0.05320 -1.00889 D24 1.81226 -0.02997 -0.25836 0.00000 -0.23599 1.57627 D25 -0.04434 0.00330 0.01207 0.00000 0.01471 -0.02963 D26 3.01390 -0.00023 -0.01770 0.00000 -0.01617 2.99773 D27 -3.02444 0.00161 0.02119 0.00000 0.02342 -3.00101 D28 0.03381 -0.00192 -0.00858 0.00000 -0.00746 0.02635 D29 0.65950 0.01104 0.10619 0.00000 0.10869 0.76819 D30 -2.65178 0.01397 0.09916 0.00000 0.10206 -2.54972 D31 -1.49111 -0.01125 -0.09610 0.00000 -0.09383 -1.58493 D32 1.73833 -0.00805 -0.06592 0.00000 -0.06313 1.67520 Item Value Threshold Converged? Maximum Force 0.068906 0.000450 NO RMS Force 0.020178 0.000300 NO Maximum Displacement 0.336475 0.001800 NO RMS Displacement 0.112007 0.001200 NO Predicted change in Energy=-8.375506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417264 -0.123255 -0.685805 2 6 0 -0.157272 0.189338 -1.400209 3 1 0 -2.292631 -0.393563 -1.284546 4 1 0 0.610115 -0.186558 -0.774704 5 1 0 -0.221370 -0.398914 -2.362991 6 1 0 -0.270096 1.293027 -1.682370 7 6 0 -1.447247 -0.129264 0.641428 8 1 0 -2.329930 -0.433216 1.210622 9 6 0 -0.224194 0.247757 1.374373 10 1 0 -0.560190 0.606907 2.393132 11 1 0 0.319311 -0.732140 1.514669 12 1 0 0.247391 1.072575 0.804336 13 6 0 1.868900 0.588495 0.788835 14 6 0 1.845670 0.453903 -0.529447 15 1 0 1.229996 1.280158 1.349751 16 1 0 2.690892 0.080449 1.301322 17 1 0 1.209907 0.971477 -1.105691 18 1 0 2.627944 -0.167927 -0.977741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481778 0.000000 3 H 1.094451 2.216508 0.000000 4 H 2.030314 1.058979 2.954441 0.000000 5 H 2.078246 1.130088 2.335208 1.805303 0.000000 6 H 2.077256 1.144759 2.663362 1.946228 1.824359 7 C 1.327585 2.435944 2.119883 2.498289 3.256075 8 H 2.127316 3.453180 2.495762 3.556153 4.149448 9 C 2.409440 2.776004 3.429224 2.345897 3.792899 10 H 3.278348 3.837466 4.186599 3.469061 4.873109 11 H 2.868540 3.093989 3.843499 2.371382 3.929329 12 H 2.534089 2.409124 3.600653 2.051914 3.523773 13 C 3.671516 3.009421 4.752019 2.151721 3.908736 14 C 3.317273 2.200000 4.291143 1.413131 2.891684 15 H 3.622298 3.267519 4.706353 2.654961 4.325529 16 H 4.568054 3.927106 5.634439 2.951408 4.705130 17 H 2.876938 1.602393 3.763389 1.345492 2.346770 18 H 4.055975 2.839638 4.935291 2.028104 3.176611 6 7 8 9 10 6 H 0.000000 7 C 2.967934 0.000000 8 H 3.948701 1.093389 0.000000 9 C 3.230848 1.474860 2.219159 0.000000 10 H 4.143022 2.096970 2.369001 1.131262 0.000000 11 H 3.830113 2.060761 2.683334 1.129282 1.827093 12 H 2.549530 2.083927 3.012484 1.107998 1.842093 13 C 3.343431 3.396135 4.341886 2.199999 2.911114 14 C 2.551436 3.543209 4.609822 2.819816 3.788541 15 H 3.382928 3.107381 3.953237 1.783571 2.178687 16 H 4.374953 4.195668 5.047845 2.920797 3.469689 17 H 1.620606 3.365193 4.457457 2.954849 3.938010 18 H 3.321073 4.385246 5.425848 3.720205 4.703972 11 12 13 14 15 11 H 0.000000 12 H 1.940809 0.000000 13 C 2.161512 1.692296 0.000000 14 C 2.813339 2.171687 1.325338 0.000000 15 H 2.214924 1.142839 1.096002 2.143160 0.000000 16 H 2.515991 2.683655 1.093812 2.050751 1.890995 17 H 3.249886 2.141229 2.042101 1.002065 2.474850 18 H 3.443868 3.222061 2.066184 1.095260 3.077081 16 17 18 16 H 0.000000 17 H 2.963268 0.000000 18 H 2.293421 1.823579 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.648544 0.541736 -0.042174 2 6 0 -0.439240 1.390537 0.070900 3 1 0 -2.618096 1.040616 -0.136577 4 1 0 0.313896 0.861551 -0.452930 5 1 0 -0.711009 2.347668 -0.464955 6 1 0 -0.386321 1.643033 1.186211 7 6 0 -1.533432 -0.780087 -0.087076 8 1 0 -2.388025 -1.441828 -0.252209 9 6 0 -0.190258 -1.374181 0.047632 10 1 0 -0.344068 -2.429328 0.425468 11 1 0 0.184379 -1.438428 -1.015757 12 1 0 0.353737 -0.765437 0.796739 13 6 0 1.853126 -0.559002 0.039718 14 6 0 1.662197 0.749783 -0.044848 15 1 0 1.411313 -1.198291 0.812590 16 1 0 2.624036 -0.967708 -0.619890 17 1 0 1.068158 1.242884 0.593981 18 1 0 2.268900 1.292556 -0.777584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0701291 2.9221820 1.9397443 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.6358698246 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.261730087202 A.U. after 12 cycles Convg = 0.8791D-08 -V/T = 1.0114 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 -0.014082021 -0.006259182 -0.009456512 2 6 -0.156126746 -0.016359391 -0.079232243 3 1 -0.003106308 0.000273183 -0.003046014 4 1 -0.013887234 -0.064800271 0.010246436 5 1 0.009738657 0.004032939 -0.000108076 6 1 0.006652500 -0.008590974 0.001679521 7 6 -0.010127021 -0.003052191 0.004362452 8 1 -0.003514981 0.001016846 0.002628434 9 6 -0.100968928 -0.039241163 0.045917395 10 1 0.009134735 0.000514030 -0.002446475 11 1 0.005520190 0.007513605 0.001615532 12 1 -0.050419818 0.012079848 -0.004178332 13 6 0.105687824 0.011690372 0.007783452 14 6 0.152590377 -0.006602576 0.054156776 15 1 0.051769253 0.026442282 0.020292806 16 1 -0.003442538 -0.004683070 0.013823125 17 1 0.012315822 0.091201675 -0.053556244 18 1 0.002266236 -0.005175961 -0.010482035 ------------------------------------------------------------------- Cartesian Forces: Max 0.156126746 RMS 0.044304852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.137664291 RMS 0.025469218 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00676 0.01237 0.01373 0.01733 Eigenvalues --- 0.01768 0.01832 0.02060 0.02537 0.03590 Eigenvalues --- 0.05135 0.05920 0.07336 0.07744 0.08153 Eigenvalues --- 0.08963 0.10267 0.10487 0.11193 0.11972 Eigenvalues --- 0.13674 0.15031 0.15645 0.15814 0.15952 Eigenvalues --- 0.15988 0.16078 0.16638 0.17447 0.20859 Eigenvalues --- 0.22754 0.26615 0.29683 0.31853 0.32096 Eigenvalues --- 0.32627 0.35672 0.37230 0.37434 0.38968 Eigenvalues --- 0.39611 0.41974 0.47378 0.50021 0.50438 Eigenvalues --- 0.587611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.66007751D-02 EMin= 3.59708471D-03 Quartic linear search produced a step of 0.37689. Iteration 1 RMS(Cart)= 0.10179750 RMS(Int)= 0.02769525 Iteration 2 RMS(Cart)= 0.02504480 RMS(Int)= 0.00422948 Iteration 3 RMS(Cart)= 0.00174047 RMS(Int)= 0.00395539 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00395538 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00395538 Iteration 1 RMS(Cart)= 0.00136274 RMS(Int)= 0.00045451 Iteration 2 RMS(Cart)= 0.00024155 RMS(Int)= 0.00048667 Iteration 3 RMS(Cart)= 0.00004333 RMS(Int)= 0.00049867 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00050101 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00050145 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80015 0.02285 -0.05571 0.09137 0.03501 2.83516 R2 2.06821 0.00408 0.01161 0.00971 0.02132 2.08954 R3 2.50877 0.03185 -0.01295 0.05317 0.04009 2.54887 R4 2.00118 0.02313 0.03248 -0.00674 0.03351 2.03470 R5 2.13556 -0.00256 0.00952 -0.00763 0.00189 2.13744 R6 2.16328 -0.00935 0.04134 -0.02313 0.01821 2.18149 R7 4.15740 0.13766 0.00000 0.00000 0.00000 4.15740 R8 2.54261 0.08008 0.10231 0.33032 0.43643 2.97904 R9 2.06621 0.00392 0.01111 0.00937 0.02047 2.08668 R10 2.78708 0.02689 -0.06940 0.10478 0.03590 2.82298 R11 2.13777 -0.00475 0.00662 -0.01379 -0.00718 2.13060 R12 2.13403 -0.00366 0.03758 -0.00911 0.02847 2.16250 R13 2.09381 0.02371 0.06408 0.02660 0.09477 2.18858 R14 4.15740 0.09068 0.00000 0.00000 0.00000 4.15740 R15 2.15965 0.06248 0.09266 0.18299 0.28116 2.44082 R16 2.50453 0.05816 -0.04448 0.13864 0.09426 2.59879 R17 2.07114 0.02183 0.05698 0.02295 0.08337 2.15452 R18 2.06700 0.00606 -0.02310 0.02072 -0.00237 2.06463 R19 1.89363 0.05931 0.00714 0.06817 0.08089 1.97452 R20 2.06974 0.00885 -0.00994 0.02583 0.01588 2.08563 A1 2.05834 -0.00413 -0.02029 -0.00520 -0.02568 2.03265 A2 2.09689 0.00630 0.01195 0.00577 0.01799 2.11487 A3 2.12674 -0.00217 0.00795 -0.00081 0.00665 2.13338 A4 1.83022 0.00067 -0.02131 0.00704 -0.01523 1.81499 A5 1.82627 0.01275 0.00518 0.06764 0.07174 1.89802 A6 1.81153 0.00201 -0.01012 0.02699 0.01849 1.83002 A7 1.93858 -0.00448 -0.00522 -0.03229 -0.03559 1.90299 A8 2.16426 -0.00510 0.03110 -0.03292 -0.00386 2.16039 A9 1.86114 -0.00157 -0.00344 -0.01064 -0.01591 1.84523 A10 1.44267 0.02580 -0.00054 -0.01108 -0.00687 1.43580 A11 2.14115 -0.00571 0.01146 -0.01096 -0.00077 2.14038 A12 2.06797 0.01249 0.00695 0.01988 0.02910 2.09707 A13 2.07352 -0.00683 -0.01859 -0.00892 -0.02872 2.04481 A14 1.85708 0.01257 0.02034 0.07226 0.09156 1.94864 A15 1.81217 0.00152 -0.00562 0.02645 0.01769 1.82986 A16 1.86249 0.00301 -0.00930 -0.01258 -0.01573 1.84676 A17 1.88236 -0.00189 0.00201 -0.01334 -0.01329 1.86907 A18 1.93198 -0.00789 -0.01000 -0.04278 -0.05551 1.87648 A19 2.10020 -0.00400 0.00540 -0.01179 -0.00682 2.09338 A20 1.82929 0.01399 -0.02233 0.00870 -0.01024 1.81905 A21 2.16872 0.00281 0.00845 0.02542 0.02744 2.19616 A22 2.01755 0.00974 0.00020 0.03949 0.04250 2.06005 A23 2.08450 -0.01194 -0.00899 -0.06204 -0.06787 2.01663 A24 2.13018 0.00323 0.01131 0.03978 0.04389 2.17407 A25 2.04010 0.00614 -0.00151 0.01365 0.01519 2.05528 A26 2.10717 -0.00954 -0.01077 -0.05583 -0.06330 2.04386 A27 1.71362 0.00720 -0.03697 -0.02786 -0.05690 1.65671 A28 1.26277 0.01045 -0.06623 -0.13558 -0.18151 1.08126 D1 -2.52138 -0.00198 0.01324 0.01354 0.02457 -2.49682 D2 -0.47956 -0.00122 0.00027 0.00954 0.00858 -0.47098 D3 1.46894 0.00250 -0.00538 0.03296 0.02726 1.49621 D4 0.56805 -0.00207 0.00080 0.00852 0.00583 0.57389 D5 2.60988 -0.00130 -0.01217 0.00452 -0.01016 2.59972 D6 -1.72480 0.00242 -0.01782 0.02794 0.00853 -1.71628 D7 -3.05180 0.00177 0.02210 0.03799 0.06176 -2.99004 D8 0.05395 0.00008 0.01269 0.03798 0.04983 0.10379 D9 0.03554 0.00164 0.00884 0.03264 0.04097 0.07651 D10 3.14130 -0.00005 -0.00056 0.03263 0.02905 -3.11284 D11 -2.40795 0.00638 -0.01423 0.02839 0.01251 -2.39544 D12 1.91197 -0.00678 -0.00599 -0.03943 -0.04658 1.86540 D13 -0.34038 0.00635 -0.02529 0.05003 0.02154 -0.31884 D14 -3.09337 -0.01410 -0.00498 -0.05604 -0.06826 3.12156 D15 2.72456 0.00252 0.01564 0.03458 0.05167 2.77623 D16 -1.57461 0.00606 0.02356 0.05981 0.08547 -1.48914 D17 0.66105 0.00387 0.02132 0.05421 0.07883 0.73988 D18 -0.45146 0.00090 0.00680 0.03450 0.04089 -0.41057 D19 1.53256 0.00444 0.01472 0.05973 0.07469 1.60725 D20 -2.51497 0.00225 0.01248 0.05413 0.06805 -2.44692 D21 -3.06316 0.01172 0.03161 0.09159 0.12452 -2.93864 D22 1.20628 -0.00083 0.01786 0.03489 0.05374 1.26001 D23 -1.00889 0.01361 0.02005 0.10876 0.13077 -0.87812 D24 1.57627 -0.00906 -0.08894 -0.13632 -0.20800 1.36827 D25 -0.02963 0.00438 0.00554 0.02001 0.02644 -0.00319 D26 2.99773 0.00208 -0.00609 -0.00762 -0.01531 2.98242 D27 -3.00101 0.00134 0.00883 0.00647 0.01768 -2.98333 D28 0.02635 -0.00097 -0.00281 -0.02116 -0.02407 0.00228 D29 0.76819 0.00978 0.04097 0.11480 0.16046 0.92865 D30 -2.54972 0.01496 0.03846 0.13845 0.17885 -2.37087 D31 -1.58493 -0.00455 -0.03536 -0.09533 -0.13303 -1.71796 D32 1.67520 -0.00320 -0.02379 -0.07142 -0.09652 1.57869 Item Value Threshold Converged? Maximum Force 0.064406 0.000450 NO RMS Force 0.015154 0.000300 NO Maximum Displacement 0.310134 0.001800 NO RMS Displacement 0.104589 0.001200 NO Predicted change in Energy=-6.288303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421883 -0.144030 -0.694752 2 6 0 -0.161277 0.163221 -1.447996 3 1 0 -2.302085 -0.426301 -1.301562 4 1 0 0.619441 -0.234233 -0.822038 5 1 0 -0.174728 -0.404500 -2.426192 6 1 0 -0.250803 1.278476 -1.732292 7 6 0 -1.444410 -0.154697 0.653820 8 1 0 -2.314848 -0.511495 1.232045 9 6 0 -0.239643 0.270819 1.427820 10 1 0 -0.506742 0.571286 2.481174 11 1 0 0.409131 -0.669043 1.500476 12 1 0 0.165319 1.212519 0.888831 13 6 0 1.847401 0.591759 0.810371 14 6 0 1.827407 0.472710 -0.559540 15 1 0 1.328030 1.405282 1.417260 16 1 0 2.526776 -0.053759 1.372010 17 1 0 1.324054 1.123310 -1.203828 18 1 0 2.498791 -0.272074 -1.020645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500303 0.000000 3 H 1.105735 2.225318 0.000000 4 H 2.047277 1.076714 2.966842 0.000000 5 H 2.149680 1.131086 2.406432 1.798056 0.000000 6 H 2.114578 1.154397 2.701768 1.968293 1.822001 7 C 1.348802 2.482968 2.152415 2.538497 3.340803 8 H 2.155218 3.503674 2.535071 3.592518 4.239606 9 C 2.464772 2.878895 3.491299 2.460684 3.913270 10 H 3.381666 3.965380 4.304361 3.581670 5.014442 11 H 2.906420 3.116330 3.906537 2.372206 3.978643 12 H 2.620528 2.582334 3.683970 2.286131 3.704019 13 C 3.673554 3.052647 4.766020 2.203386 3.944221 14 C 3.310066 2.200000 4.290865 1.424027 2.874445 15 H 3.797760 3.459832 4.891260 2.864361 4.506186 16 H 4.457753 3.901941 5.532149 2.912790 4.674129 17 H 3.066835 1.785384 3.944582 1.576441 2.464695 18 H 3.936278 2.729115 4.811560 1.890193 3.023376 6 7 8 9 10 6 H 0.000000 7 C 3.028566 0.000000 8 H 4.031324 1.104224 0.000000 9 C 3.316897 1.493856 2.226391 0.000000 10 H 4.280061 2.178416 2.449895 1.127464 0.000000 11 H 3.831336 2.101665 2.741703 1.144346 1.827295 12 H 2.654768 2.125026 3.039942 1.158146 1.843475 13 C 3.367370 3.379013 4.326580 2.200000 2.886865 14 C 2.518643 3.545514 4.619167 2.874553 3.834567 15 H 3.525404 3.271514 4.120546 1.935127 2.279002 16 H 4.373384 4.036869 4.865227 2.785955 3.289857 17 H 1.668389 3.570511 4.674149 3.177651 4.151600 18 H 3.235879 4.285609 5.320061 3.713319 4.691185 11 12 13 14 15 11 H 0.000000 12 H 1.993447 0.000000 13 C 2.033344 1.794687 0.000000 14 C 2.749322 2.325432 1.375220 0.000000 15 H 2.270270 1.291624 1.140123 2.242054 0.000000 16 H 2.208959 2.722757 1.092557 2.120654 1.888873 17 H 3.370886 2.393710 2.147892 1.044870 2.636215 18 H 3.298532 3.360834 2.126767 1.103666 3.182387 16 17 18 16 H 0.000000 17 H 3.076845 0.000000 18 H 2.402757 1.833210 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.659849 0.526225 -0.032802 2 6 0 -0.467302 1.431342 0.064693 3 1 0 -2.646096 1.018402 -0.120715 4 1 0 0.295121 0.918793 -0.496839 5 1 0 -0.709899 2.409003 -0.449779 6 1 0 -0.377613 1.682682 1.187821 7 6 0 -1.516332 -0.813494 -0.094613 8 1 0 -2.360076 -1.493636 -0.306308 9 6 0 -0.165991 -1.431741 0.066486 10 1 0 -0.238119 -2.515784 0.367856 11 1 0 0.296027 -1.403673 -0.980071 12 1 0 0.340604 -0.860801 0.937515 13 6 0 1.850850 -0.554260 0.017683 14 6 0 1.638594 0.803297 -0.039025 15 1 0 1.575209 -1.237100 0.888103 16 1 0 2.459397 -1.011988 -0.765795 17 1 0 1.192168 1.365716 0.720014 18 1 0 2.093456 1.360166 -0.876328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7220162 2.9393831 1.9059180 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.9032780929 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.200453566247 A.U. after 12 cycles Convg = 0.4449D-08 -V/T = 1.0088 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 -0.001215396 -0.006279168 0.007612953 2 6 -0.135118902 -0.006577216 -0.054610310 3 1 0.003141236 0.001710411 0.003729863 4 1 -0.012112758 -0.044865046 0.007306064 5 1 0.002615083 0.003521095 0.004816254 6 1 0.005607486 -0.016871043 0.005980209 7 6 0.002240514 0.000959048 -0.009458253 8 1 0.001515955 0.004761619 -0.003243042 9 6 -0.076755414 -0.020861805 0.013144158 10 1 0.000992091 -0.002125094 -0.006191575 11 1 -0.005958839 0.013024566 0.000660949 12 1 -0.042453544 -0.014677674 0.006965467 13 6 0.074935490 0.024981694 -0.043490196 14 6 0.111281376 0.009601642 0.093938270 15 1 0.050015677 -0.000741806 -0.007805298 16 1 -0.002519062 -0.003533010 0.005693106 17 1 0.022163209 0.058199950 -0.022535911 18 1 0.001625800 -0.000228162 -0.002512707 ------------------------------------------------------------------- Cartesian Forces: Max 0.135118902 RMS 0.035849984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109855904 RMS 0.018917897 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.13D-02 DEPred=-6.29D-02 R= 9.74D-01 SS= 1.41D+00 RLast= 7.69D-01 DXNew= 8.4853D-01 2.3075D+00 Trust test= 9.74D-01 RLast= 7.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00697 0.01244 0.01398 0.01711 Eigenvalues --- 0.01798 0.01835 0.02167 0.02608 0.03947 Eigenvalues --- 0.04926 0.05553 0.07082 0.07260 0.07797 Eigenvalues --- 0.08358 0.10306 0.10566 0.11044 0.11783 Eigenvalues --- 0.14038 0.14697 0.15654 0.15889 0.15944 Eigenvalues --- 0.15979 0.16090 0.16715 0.17257 0.20809 Eigenvalues --- 0.22755 0.26813 0.29667 0.31856 0.32079 Eigenvalues --- 0.32638 0.37228 0.37238 0.38928 0.39742 Eigenvalues --- 0.40748 0.45119 0.48015 0.49440 0.50296 Eigenvalues --- 0.730001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82614179D-02 EMin= 3.62182570D-03 Quartic linear search produced a step of 0.80206. Iteration 1 RMS(Cart)= 0.07608106 RMS(Int)= 0.05440856 Iteration 2 RMS(Cart)= 0.03168736 RMS(Int)= 0.02462223 Iteration 3 RMS(Cart)= 0.02541951 RMS(Int)= 0.00537457 Iteration 4 RMS(Cart)= 0.00066085 RMS(Int)= 0.00535987 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00535987 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00535987 Iteration 1 RMS(Cart)= 0.00106399 RMS(Int)= 0.00032520 Iteration 2 RMS(Cart)= 0.00020107 RMS(Int)= 0.00034879 Iteration 3 RMS(Cart)= 0.00003965 RMS(Int)= 0.00035809 Iteration 4 RMS(Cart)= 0.00000808 RMS(Int)= 0.00036005 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00036044 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00036052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83516 -0.00474 0.02808 -0.04543 -0.01650 2.81866 R2 2.08954 -0.00498 0.01710 -0.02034 -0.00324 2.08630 R3 2.54887 -0.01471 0.03216 -0.05936 -0.02700 2.52187 R4 2.03470 0.01769 0.02688 -0.00153 0.03197 2.06667 R5 2.13744 -0.00596 0.00151 -0.02250 -0.02099 2.11645 R6 2.18149 -0.01821 0.01461 -0.05557 -0.04097 2.14053 R7 4.15740 0.10986 0.00000 0.00000 0.00000 4.15740 R8 2.97904 0.05915 0.35004 0.30359 0.65881 3.63785 R9 2.08668 -0.00443 0.01642 -0.01818 -0.00176 2.08492 R10 2.82298 -0.00289 0.02879 -0.05068 -0.02260 2.80037 R11 2.13060 -0.00659 -0.00576 -0.02417 -0.02992 2.10068 R12 2.16250 -0.01403 0.02283 -0.04331 -0.02048 2.14202 R13 2.18858 -0.00375 0.07601 -0.03416 0.04073 2.22931 R14 4.15740 0.07534 0.00000 0.00000 0.00000 4.15740 R15 2.44082 0.04934 0.22551 0.16611 0.39068 2.83150 R16 2.59879 -0.02927 0.07560 -0.12625 -0.05077 2.54802 R17 2.15452 -0.01635 0.06687 -0.06622 0.00093 2.15545 R18 2.06463 0.00345 -0.00190 0.01034 0.00844 2.07308 R19 1.97452 0.02382 0.06488 0.00367 0.07105 2.04557 R20 2.08563 0.00219 0.01274 0.00234 0.01508 2.10070 A1 2.03265 0.00230 -0.02060 0.02964 0.00865 2.04130 A2 2.11487 -0.00182 0.01443 -0.03400 -0.01898 2.09590 A3 2.13338 -0.00033 0.00533 0.00666 0.01131 2.14469 A4 1.81499 0.00627 -0.01222 0.03404 0.01917 1.83416 A5 1.89802 0.00325 0.05754 0.00012 0.05499 1.95300 A6 1.83002 -0.00098 0.01483 0.01542 0.03377 1.86379 A7 1.90299 -0.00258 -0.02855 -0.01543 -0.04111 1.86188 A8 2.16039 -0.00544 -0.00310 -0.03484 -0.04145 2.11895 A9 1.84523 0.00072 -0.01276 0.00535 -0.01160 1.83363 A10 1.43580 0.01947 -0.00551 -0.01398 -0.01383 1.42197 A11 2.14038 -0.00248 -0.00062 0.00146 0.00006 2.14044 A12 2.09707 0.00253 0.02334 -0.02495 -0.00048 2.09658 A13 2.04481 -0.00004 -0.02303 0.02470 0.00100 2.04580 A14 1.94864 -0.00112 0.07343 -0.02875 0.04484 1.99348 A15 1.82986 0.00047 0.01419 0.01786 0.02773 1.85759 A16 1.84676 0.00482 -0.01261 -0.00269 -0.01041 1.83635 A17 1.86907 -0.00030 -0.01066 -0.00215 -0.01511 1.85396 A18 1.87648 -0.00187 -0.04452 -0.00878 -0.05726 1.81922 A19 2.09338 -0.00196 -0.00547 0.02094 0.01690 2.11028 A20 1.81905 0.02082 -0.00821 0.03910 0.02660 1.84565 A21 2.19616 -0.00294 0.02201 -0.03037 -0.02223 2.17393 A22 2.06005 0.00517 0.03409 0.02684 0.06774 2.12780 A23 2.01663 -0.00186 -0.05443 0.00289 -0.04489 1.97174 A24 2.17407 -0.00206 0.03520 -0.01808 0.00078 2.17485 A25 2.05528 0.00280 0.01218 0.00525 0.02264 2.07792 A26 2.04386 -0.00115 -0.05077 0.00353 -0.04103 2.00284 A27 1.65671 0.01313 -0.04564 -0.02709 -0.07925 1.57746 A28 1.08126 0.02150 -0.14558 -0.07233 -0.19422 0.88704 D1 -2.49682 -0.00225 0.01971 0.00907 0.02563 -2.47118 D2 -0.47098 -0.00063 0.00688 0.00847 0.01369 -0.45729 D3 1.49621 0.00112 0.02187 0.02200 0.04387 1.54008 D4 0.57389 0.00010 0.00468 0.04521 0.04328 0.61716 D5 2.59972 0.00172 -0.00815 0.04461 0.03133 2.63105 D6 -1.71628 0.00347 0.00684 0.05815 0.06152 -1.65476 D7 -2.99004 -0.00309 0.04953 -0.03541 0.01764 -2.97240 D8 0.10379 -0.00270 0.03997 -0.00388 0.03579 0.13958 D9 0.07651 -0.00050 0.03286 0.00364 0.03616 0.11267 D10 -3.11284 -0.00011 0.02330 0.03518 0.05431 -3.05853 D11 -2.39544 0.00423 0.01003 -0.00198 0.00176 -2.39368 D12 1.86540 -0.00152 -0.03736 -0.01242 -0.05195 1.81345 D13 -0.31884 0.00499 0.01728 0.02704 0.03709 -0.28176 D14 3.12156 -0.00759 -0.05474 -0.03449 -0.10189 3.01967 D15 2.77623 0.00102 0.04144 0.00736 0.05184 2.82808 D16 -1.48914 0.00038 0.06855 0.00103 0.07390 -1.41524 D17 0.73988 0.00101 0.06322 0.03426 0.10399 0.84387 D18 -0.41057 0.00132 0.03280 0.03667 0.06901 -0.34155 D19 1.60725 0.00068 0.05990 0.03034 0.09107 1.69831 D20 -2.44692 0.00131 0.05458 0.06357 0.12116 -2.32576 D21 -2.93864 0.00148 0.09987 -0.01261 0.09139 -2.84725 D22 1.26001 0.00122 0.04310 0.02666 0.07277 1.33278 D23 -0.87812 0.00474 0.10489 0.02185 0.13050 -0.74763 D24 1.36827 -0.00162 -0.16683 -0.08141 -0.22969 1.13858 D25 -0.00319 0.00500 0.02121 0.02682 0.04769 0.04450 D26 2.98242 0.00173 -0.01228 -0.04501 -0.06006 2.92235 D27 -2.98333 0.00231 0.01418 0.03113 0.04624 -2.93709 D28 0.00228 -0.00097 -0.01931 -0.04069 -0.06151 -0.05923 D29 0.92865 0.00718 0.12870 0.11125 0.24051 1.16916 D30 -2.37087 0.01040 0.14345 0.10909 0.25101 -2.11986 D31 -1.71796 -0.00007 -0.10670 -0.07712 -0.18509 -1.90305 D32 1.57869 0.00286 -0.07741 -0.00588 -0.08649 1.49219 Item Value Threshold Converged? Maximum Force 0.048086 0.000450 NO RMS Force 0.009504 0.000300 NO Maximum Displacement 0.387653 0.001800 NO RMS Displacement 0.106330 0.001200 NO Predicted change in Energy=-4.180076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437484 -0.174709 -0.680870 2 6 0 -0.171651 0.108591 -1.417203 3 1 0 -2.325915 -0.419902 -1.288683 4 1 0 0.617488 -0.347391 -0.812741 5 1 0 -0.146228 -0.399309 -2.415071 6 1 0 -0.170196 1.216922 -1.650977 7 6 0 -1.447132 -0.185457 0.653567 8 1 0 -2.312200 -0.539786 1.239536 9 6 0 -0.251251 0.255400 1.409560 10 1 0 -0.451934 0.508634 2.473195 11 1 0 0.462306 -0.625224 1.422866 12 1 0 0.062590 1.282350 0.921126 13 6 0 1.825935 0.618817 0.782484 14 6 0 1.813215 0.519983 -0.562181 15 1 0 1.471063 1.531390 1.367529 16 1 0 2.321639 -0.128585 1.414252 17 1 0 1.501983 1.309792 -1.233803 18 1 0 2.367704 -0.312269 -1.047623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491569 0.000000 3 H 1.104022 2.221863 0.000000 4 H 2.066427 1.093633 2.982515 0.000000 5 H 2.173762 1.119978 2.453612 1.775787 0.000000 6 H 2.117490 1.132718 2.730856 1.941690 1.787909 7 C 1.334516 2.449776 2.144659 2.537506 3.339854 8 H 2.141581 3.472838 2.531097 3.582168 4.250568 9 C 2.441729 2.831691 3.469982 2.461033 3.881685 10 H 3.374373 3.920942 4.304150 3.560030 4.981261 11 H 2.870169 3.001063 3.894719 2.258143 3.892444 12 H 2.634319 2.626854 3.672312 2.443411 3.741897 13 C 3.663468 3.014847 4.754633 2.222306 3.892348 14 C 3.326219 2.200000 4.306227 1.498293 2.849161 15 H 3.945423 3.532365 5.027927 3.001997 4.544370 16 H 4.303797 3.780196 5.384281 2.812740 4.563702 17 H 3.339154 2.068229 4.200911 1.925066 2.651984 18 H 3.825296 2.600392 4.701037 1.766256 2.863101 6 7 8 9 10 6 H 0.000000 7 C 2.984653 0.000000 8 H 4.003657 1.103291 0.000000 9 C 3.209046 1.481894 2.215567 0.000000 10 H 4.194024 2.187058 2.466107 1.111629 0.000000 11 H 3.638966 2.105034 2.781868 1.133507 1.795734 12 H 2.583444 2.122570 3.010181 1.179699 1.808946 13 C 3.203748 3.372899 4.321507 2.200000 2.838897 14 C 2.367514 3.550430 4.624754 2.867017 3.787418 15 H 3.450218 3.460227 4.315001 2.143895 2.442631 16 H 4.173159 3.845193 4.655328 2.601390 3.036465 17 H 1.725932 3.807258 4.907783 3.342595 4.266319 18 H 3.023805 4.178887 5.213862 3.635783 4.584801 11 12 13 14 15 11 H 0.000000 12 H 2.012549 0.000000 13 C 1.953769 1.889149 0.000000 14 C 2.660238 2.417869 1.348353 0.000000 15 H 2.381520 1.498364 1.140615 2.205401 0.000000 16 H 1.924537 2.708729 1.097024 2.141360 1.865792 17 H 3.447188 2.591588 2.155877 1.082469 2.610937 18 H 3.135570 3.425249 2.123611 1.111645 3.167965 16 17 18 16 H 0.000000 17 H 3.122973 0.000000 18 H 2.469147 1.848031 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.658169 0.552181 -0.008044 2 6 0 -0.440063 1.411919 0.034955 3 1 0 -2.634187 1.067765 -0.028715 4 1 0 0.287264 0.907473 -0.607357 5 1 0 -0.623945 2.419784 -0.417532 6 1 0 -0.221590 1.615307 1.127636 7 6 0 -1.538109 -0.774894 -0.081442 8 1 0 -2.397213 -1.440472 -0.271703 9 6 0 -0.206459 -1.410030 0.057550 10 1 0 -0.241481 -2.495308 0.295597 11 1 0 0.297085 -1.323836 -0.954307 12 1 0 0.272639 -0.917996 1.016746 13 6 0 1.827812 -0.574254 0.000791 14 6 0 1.661275 0.763476 -0.027493 15 1 0 1.738639 -1.217657 0.938385 16 1 0 2.209698 -1.129551 -0.864812 17 1 0 1.463808 1.376993 0.842187 18 1 0 1.971561 1.327111 -0.934021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8191010 2.9331856 1.9252000 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 155.0037750124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.153856419157 A.U. after 12 cycles Convg = 0.5162D-08 -V/T = 1.0067 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 -0.001662373 -0.006505595 -0.011815857 2 6 -0.096373707 -0.005062041 -0.042510979 3 1 0.002723252 -0.000116252 0.002693185 4 1 -0.009946550 -0.027071944 0.002029803 5 1 -0.002379703 -0.001457692 -0.000439064 6 1 0.000318130 -0.007152135 0.004249811 7 6 -0.005986309 -0.000969347 0.009377602 8 1 0.000140050 0.004644007 -0.002027946 9 6 -0.056201475 0.001882707 0.009211785 10 1 -0.004930271 -0.001609011 0.003437775 11 1 -0.008188430 0.005582446 0.000404390 12 1 -0.028054396 -0.027325263 0.009907681 13 6 0.067613518 0.035528937 -0.009685576 14 6 0.092132903 0.017133203 0.039986377 15 1 0.031353688 -0.009831944 -0.011708085 16 1 0.001466747 -0.001160673 -0.000144437 17 1 0.015307582 0.020575414 -0.002703749 18 1 0.002667345 0.002915184 -0.000262715 ------------------------------------------------------------------- Cartesian Forces: Max 0.096373707 RMS 0.025679409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.093618820 RMS 0.015783907 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.66D-02 DEPred=-4.18D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0090D+00 Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00655 0.01231 0.01391 0.01661 Eigenvalues --- 0.01828 0.01855 0.02156 0.02442 0.04033 Eigenvalues --- 0.04249 0.05199 0.06949 0.07281 0.08392 Eigenvalues --- 0.08797 0.09796 0.10878 0.11298 0.11731 Eigenvalues --- 0.14231 0.14553 0.15666 0.15853 0.15978 Eigenvalues --- 0.15991 0.16111 0.16747 0.17258 0.20569 Eigenvalues --- 0.22758 0.26778 0.29656 0.31950 0.32161 Eigenvalues --- 0.32750 0.37133 0.37230 0.38313 0.39540 Eigenvalues --- 0.43931 0.46097 0.48209 0.49165 0.51229 Eigenvalues --- 0.743261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07116403D-02 EMin= 3.65004827D-03 Quartic linear search produced a step of 0.81483. Iteration 1 RMS(Cart)= 0.09238017 RMS(Int)= 0.05352328 Iteration 2 RMS(Cart)= 0.03252739 RMS(Int)= 0.02374504 Iteration 3 RMS(Cart)= 0.02457909 RMS(Int)= 0.00705703 Iteration 4 RMS(Cart)= 0.00048497 RMS(Int)= 0.00705119 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00705119 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00705119 Iteration 1 RMS(Cart)= 0.00057765 RMS(Int)= 0.00015646 Iteration 2 RMS(Cart)= 0.00011888 RMS(Int)= 0.00016875 Iteration 3 RMS(Cart)= 0.00002450 RMS(Int)= 0.00017405 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00017524 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00017549 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81866 -0.00011 -0.01345 0.00552 -0.00326 2.81540 R2 2.08630 -0.00365 -0.00264 -0.00851 -0.01114 2.07516 R3 2.52187 0.00948 -0.02200 0.03933 0.01984 2.54171 R4 2.06667 0.01160 0.02605 -0.00528 0.02329 2.08996 R5 2.11645 0.00100 -0.01710 0.01470 -0.00241 2.11405 R6 2.14053 -0.00787 -0.03338 -0.00819 -0.04157 2.09895 R7 4.15740 0.09362 0.00000 0.00000 0.00000 4.15740 R8 3.63785 0.03202 0.53681 0.11218 0.65382 4.29166 R9 2.08492 -0.00268 -0.00144 -0.00512 -0.00655 2.07837 R10 2.80037 0.00595 -0.01842 0.02540 0.00476 2.80513 R11 2.10068 0.00381 -0.02438 0.03007 0.00569 2.10636 R12 2.14202 -0.00949 -0.01669 -0.02004 -0.03673 2.10529 R13 2.22931 -0.01791 0.03319 -0.06748 -0.03842 2.19089 R14 4.15740 0.07495 0.00000 0.00000 0.00000 4.15740 R15 2.83150 0.03208 0.31834 0.06957 0.38164 3.21314 R16 2.54802 -0.00064 -0.04137 0.03815 -0.00553 2.54248 R17 2.15545 -0.02233 0.00076 -0.05928 -0.05939 2.09606 R18 2.07308 0.00137 0.00688 -0.00009 0.00679 2.07987 R19 2.04557 0.00082 0.05790 -0.03219 0.02397 2.06954 R20 2.10070 -0.00074 0.01229 -0.00767 0.00461 2.10532 A1 2.04130 0.00025 0.00704 -0.00337 0.00124 2.04254 A2 2.09590 0.00138 -0.01546 0.01247 -0.00093 2.09497 A3 2.14469 -0.00146 0.00921 -0.00609 0.00083 2.14552 A4 1.83416 0.00291 0.01562 -0.00041 0.01273 1.84688 A5 1.95300 -0.00043 0.04480 -0.04650 -0.00433 1.94867 A6 1.86379 -0.00377 0.02752 -0.01790 0.01329 1.87708 A7 1.86188 -0.00041 -0.03350 0.00491 -0.02485 1.83703 A8 2.11895 -0.00053 -0.03377 0.02684 -0.01095 2.10800 A9 1.83363 0.00214 -0.00945 0.02523 0.01309 1.84672 A10 1.42197 0.01021 -0.01127 -0.06162 -0.07110 1.35087 A11 2.14044 -0.00195 0.00005 0.00079 0.00127 2.14171 A12 2.09658 0.00234 -0.00039 -0.00448 -0.00691 2.08967 A13 2.04580 -0.00036 0.00081 0.00466 0.00583 2.05163 A14 1.99348 -0.00470 0.03654 -0.05197 -0.01175 1.98173 A15 1.85759 -0.00169 0.02259 -0.01853 -0.00115 1.85644 A16 1.83635 -0.00041 -0.00848 -0.05026 -0.05721 1.77914 A17 1.85396 0.00074 -0.01231 0.01420 0.00135 1.85531 A18 1.81922 0.00296 -0.04665 0.03566 -0.01599 1.80323 A19 2.11028 0.00257 0.01377 0.06548 0.08193 2.19221 A20 1.84565 0.02539 0.02168 0.07179 0.08328 1.92894 A21 2.17393 0.00080 -0.01811 0.00205 -0.03398 2.13995 A22 2.12780 -0.00177 0.05520 -0.03264 0.02869 2.15649 A23 1.97174 0.00101 -0.03658 0.01265 -0.01929 1.95245 A24 2.17485 -0.00215 0.00064 -0.03716 -0.06286 2.11199 A25 2.07792 0.00221 0.01844 0.00305 0.01883 2.09675 A26 2.00284 -0.00084 -0.03343 -0.00284 -0.03885 1.96398 A27 1.57746 0.01210 -0.06457 -0.02045 -0.11153 1.46593 A28 0.88704 0.02956 -0.15825 0.02811 -0.11346 0.77359 D1 -2.47118 -0.00061 0.02089 0.07562 0.09247 -2.37872 D2 -0.45729 0.00036 0.01115 0.05846 0.06818 -0.38911 D3 1.54008 0.00051 0.03575 0.05432 0.08938 1.62945 D4 0.61716 0.00271 0.03526 0.13677 0.16419 0.78136 D5 2.63105 0.00368 0.02553 0.11960 0.13991 2.77097 D6 -1.65476 0.00383 0.05012 0.11546 0.16111 -1.49366 D7 -2.97240 -0.00478 0.01438 -0.07582 -0.05800 -3.03040 D8 0.13958 -0.00361 0.02917 -0.03555 -0.00770 0.13188 D9 0.11267 -0.00119 0.02946 -0.01079 0.01813 0.13081 D10 -3.05853 -0.00002 0.04426 0.02948 0.06844 -2.99009 D11 -2.39368 0.00539 0.00144 -0.00596 -0.01085 -2.40453 D12 1.81345 0.00465 -0.04233 0.04521 -0.00026 1.81319 D13 -0.28176 0.00246 0.03022 -0.01229 0.01079 -0.27097 D14 3.01967 -0.00730 -0.08302 -0.15191 -0.25422 2.76545 D15 2.82808 0.00071 0.04224 0.03520 0.08249 2.91057 D16 -1.41524 -0.00210 0.06022 0.01154 0.07691 -1.33833 D17 0.84387 -0.00027 0.08474 0.04868 0.13946 0.98333 D18 -0.34155 0.00179 0.05623 0.07328 0.13017 -0.21139 D19 1.69831 -0.00103 0.07420 0.04962 0.12459 1.82290 D20 -2.32576 0.00080 0.09872 0.08676 0.18714 -2.13862 D21 -2.84725 -0.00032 0.07447 0.00693 0.09357 -2.75368 D22 1.33278 0.00381 0.05929 0.07200 0.13707 1.46985 D23 -0.74763 -0.00122 0.10633 -0.01724 0.09483 -0.65280 D24 1.13858 0.00214 -0.18716 -0.08243 -0.25429 0.88430 D25 0.04450 0.00430 0.03886 0.00192 0.04166 0.08616 D26 2.92235 0.00053 -0.04894 -0.17162 -0.21868 2.70368 D27 -2.93709 0.00389 0.03768 0.14763 0.18284 -2.75425 D28 -0.05923 0.00013 -0.05012 -0.02592 -0.07749 -0.13673 D29 1.16916 0.00289 0.19597 0.10309 0.28621 1.45537 D30 -2.11986 0.00303 0.20453 -0.03480 0.16400 -1.95586 D31 -1.90305 0.00493 -0.15082 -0.08764 -0.22700 -2.13005 D32 1.49219 0.00812 -0.07048 0.07819 0.00698 1.49917 Item Value Threshold Converged? Maximum Force 0.025030 0.000450 NO RMS Force 0.006027 0.000300 NO Maximum Displacement 0.423378 0.001800 NO RMS Displacement 0.118266 0.001200 NO Predicted change in Energy=-2.047372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451191 -0.196181 -0.675983 2 6 0 -0.176711 0.048632 -1.407701 3 1 0 -2.354006 -0.346665 -1.282743 4 1 0 0.585911 -0.571433 -0.900682 5 1 0 -0.221694 -0.339011 -2.456133 6 1 0 -0.047650 1.148214 -1.496913 7 6 0 -1.464438 -0.204116 0.668941 8 1 0 -2.354659 -0.479929 1.252931 9 6 0 -0.247924 0.196259 1.419455 10 1 0 -0.433297 0.378527 2.503352 11 1 0 0.454014 -0.667025 1.363098 12 1 0 -0.046514 1.258415 1.000659 13 6 0 1.786757 0.705562 0.755614 14 6 0 1.803319 0.529597 -0.578151 15 1 0 1.582832 1.688994 1.226325 16 1 0 2.229513 -0.006315 1.468746 17 1 0 1.692478 1.378845 -1.260683 18 1 0 2.393187 -0.303121 -1.025170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489846 0.000000 3 H 1.098125 2.216413 0.000000 4 H 2.083528 1.105957 2.973148 0.000000 5 H 2.168178 1.118705 2.433857 1.767957 0.000000 6 H 2.109799 1.110718 2.756776 1.927194 1.778266 7 C 1.345013 2.456534 2.149586 2.608173 3.365812 8 H 2.148832 3.478763 2.539173 3.646008 4.280952 9 C 2.448003 2.831903 3.468749 2.582183 3.912465 10 H 3.387414 3.933319 4.306918 3.678133 5.015588 11 H 2.830080 2.930410 3.871445 2.269633 3.892390 12 H 2.626803 2.698281 3.621426 2.713559 3.812068 13 C 3.653343 2.994444 4.733709 2.411652 3.929418 14 C 3.335890 2.200000 4.306697 1.672834 2.895163 15 H 4.046969 3.567194 5.092939 3.259991 4.574890 16 H 4.264211 3.750584 5.356788 2.938533 4.639372 17 H 3.564441 2.298902 4.399080 2.271051 2.836227 18 H 3.861685 2.621915 4.754375 1.831320 2.981031 6 7 8 9 10 6 H 0.000000 7 C 2.920104 0.000000 8 H 3.941419 1.099823 0.000000 9 C 3.074334 1.484411 2.218849 0.000000 10 H 4.091853 2.183527 2.447883 1.114638 0.000000 11 H 3.424386 2.092032 2.817053 1.114071 1.783446 12 H 2.500002 2.063866 2.900520 1.159367 1.783785 13 C 2.938514 3.377172 4.336362 2.200000 2.844324 14 C 2.157057 3.573766 4.654115 2.882558 3.810634 15 H 3.219774 3.630482 4.495417 2.370069 2.722664 16 H 3.913252 3.784718 4.613623 2.486195 2.882546 17 H 1.771169 4.024342 5.113963 3.513803 4.437062 18 H 2.878646 4.214390 5.269065 3.633323 4.572103 11 12 13 14 15 11 H 0.000000 12 H 2.022179 0.000000 13 C 2.007295 1.930433 0.000000 14 C 2.649712 2.538838 1.345425 0.000000 15 H 2.616059 1.700321 1.109186 2.156143 0.000000 16 H 1.897391 2.645552 1.100618 2.158386 1.830584 17 H 3.550155 2.855217 2.127828 1.095152 2.508670 18 H 3.097844 3.534758 2.134570 1.114087 3.113588 16 17 18 16 H 0.000000 17 H 3.107548 0.000000 18 H 2.516843 1.837245 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.646080 0.603775 0.025886 2 6 0 -0.398939 1.418531 0.004542 3 1 0 -2.595023 1.146517 0.129890 4 1 0 0.222526 0.997257 -0.807525 5 1 0 -0.601950 2.476074 -0.298591 6 1 0 -0.015003 1.470513 1.045496 7 6 0 -1.575932 -0.736764 -0.058333 8 1 0 -2.467675 -1.374037 -0.149376 9 6 0 -0.253953 -1.409648 -0.002886 10 1 0 -0.321233 -2.511195 0.153594 11 1 0 0.214658 -1.263925 -1.003047 12 1 0 0.170252 -1.022273 1.004150 13 6 0 1.797417 -0.616370 0.048038 14 6 0 1.686938 0.721101 -0.047517 15 1 0 1.866228 -1.142411 1.022123 16 1 0 2.099988 -1.263226 -0.789451 17 1 0 1.740833 1.356691 0.842695 18 1 0 2.029697 1.246268 -0.968336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8124816 2.9057458 1.9131215 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.5400778860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.130489536201 A.U. after 12 cycles Convg = 0.6525D-08 -V/T = 1.0057 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 0.000311687 -0.000387249 0.005575565 2 6 -0.074948355 -0.017078605 -0.029675930 3 1 0.000147576 -0.003462469 0.001110261 4 1 -0.002594477 -0.013499650 0.001103141 5 1 -0.002722265 -0.000700998 -0.002462355 6 1 -0.003065908 0.004491533 0.000964964 7 6 -0.005899503 -0.000862476 -0.006420303 8 1 -0.000369456 0.002476007 -0.001536613 9 6 -0.065748673 0.003393494 0.015027094 10 1 -0.003650996 -0.002692646 0.003473376 11 1 0.001065628 0.000162706 -0.001601959 12 1 -0.006536516 -0.020965340 0.006535053 13 6 0.069297528 0.024641705 -0.016402415 14 6 0.094016870 0.023017842 0.030197857 15 1 0.006798212 -0.001359233 -0.003213881 16 1 -0.000443158 -0.002246678 -0.002500148 17 1 0.001594326 0.004611561 -0.001931751 18 1 -0.007252520 0.000460496 0.001758043 ------------------------------------------------------------------- Cartesian Forces: Max 0.094016870 RMS 0.022928403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076728632 RMS 0.012767138 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.34D-02 DEPred=-2.05D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.4000D+00 3.3641D+00 Trust test= 1.14D+00 RLast= 1.12D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00643 0.01265 0.01359 0.01629 Eigenvalues --- 0.01807 0.01946 0.02233 0.02884 0.03215 Eigenvalues --- 0.04466 0.05064 0.07219 0.07306 0.08670 Eigenvalues --- 0.08953 0.09790 0.10774 0.11220 0.11521 Eigenvalues --- 0.14099 0.14576 0.15337 0.15716 0.15847 Eigenvalues --- 0.15998 0.16114 0.16725 0.17274 0.20277 Eigenvalues --- 0.22735 0.26753 0.29641 0.31961 0.32160 Eigenvalues --- 0.32758 0.37076 0.37237 0.38515 0.39460 Eigenvalues --- 0.44521 0.45615 0.48382 0.49402 0.51128 Eigenvalues --- 0.745311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.33677812D-03 EMin= 3.64286176D-03 Quartic linear search produced a step of 0.34966. Iteration 1 RMS(Cart)= 0.07238188 RMS(Int)= 0.01959397 Iteration 2 RMS(Cart)= 0.02281605 RMS(Int)= 0.00257108 Iteration 3 RMS(Cart)= 0.00028313 RMS(Int)= 0.00256382 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00256382 Iteration 1 RMS(Cart)= 0.00031992 RMS(Int)= 0.00010028 Iteration 2 RMS(Cart)= 0.00006155 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.00011054 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00011115 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81540 0.00126 -0.00114 -0.00025 -0.00041 2.81499 R2 2.07516 -0.00026 -0.00390 -0.00059 -0.00449 2.07067 R3 2.54171 -0.00613 0.00694 -0.02066 -0.01355 2.52815 R4 2.08996 0.01132 0.00814 0.01049 0.01889 2.10885 R5 2.11405 0.00266 -0.00084 0.00895 0.00811 2.12216 R6 2.09895 0.00401 -0.01454 0.00991 -0.00462 2.09433 R7 4.15740 0.07673 0.00000 0.00000 0.00000 4.15740 R8 4.29166 0.01630 0.22861 0.14721 0.37573 4.66740 R9 2.07837 -0.00114 -0.00229 -0.00340 -0.00569 2.07268 R10 2.80513 0.00530 0.00166 0.02043 0.02129 2.82642 R11 2.10636 0.00354 0.00199 0.01199 0.01398 2.12034 R12 2.10529 0.00063 -0.01284 0.00063 -0.01222 2.09307 R13 2.19089 -0.01258 -0.01343 -0.04348 -0.05816 2.13272 R14 4.15740 0.06567 0.00000 0.00000 0.00000 4.15740 R15 3.21314 0.01955 0.13344 0.07703 0.20724 3.42038 R16 2.54248 -0.00059 -0.00193 0.00769 0.00555 2.54804 R17 2.09606 -0.00560 -0.02077 -0.01313 -0.03413 2.06193 R18 2.07987 -0.00035 0.00237 -0.00083 0.00155 2.08141 R19 2.06954 -0.00152 0.00838 -0.00190 0.00651 2.07604 R20 2.10532 -0.00489 0.00161 -0.01752 -0.01590 2.08942 A1 2.04254 -0.00076 0.00044 0.01012 0.01045 2.05299 A2 2.09497 0.00395 -0.00032 -0.00324 -0.00450 2.09047 A3 2.14552 -0.00322 0.00029 -0.00692 -0.00669 2.13882 A4 1.84688 0.00521 0.00445 0.00927 0.01125 1.85814 A5 1.94867 -0.00210 -0.00151 -0.03001 -0.03201 1.91666 A6 1.87708 -0.00612 0.00465 -0.02519 -0.01925 1.85784 A7 1.83703 -0.00048 -0.00869 0.00218 -0.00497 1.83206 A8 2.10800 0.00175 -0.00383 0.03512 0.03105 2.13905 A9 1.84672 0.00148 0.00458 0.00407 0.00784 1.85456 A10 1.35087 0.01201 -0.02486 -0.01069 -0.03554 1.31534 A11 2.14171 -0.00249 0.00044 -0.00375 -0.00249 2.13922 A12 2.08967 0.00265 -0.00242 -0.00836 -0.01298 2.07669 A13 2.05163 -0.00014 0.00204 0.01278 0.01565 2.06727 A14 1.98173 -0.00409 -0.00411 -0.03219 -0.03514 1.94658 A15 1.85644 -0.00288 -0.00040 -0.01082 -0.01272 1.84373 A16 1.77914 0.00702 -0.02000 0.02801 0.00811 1.78725 A17 1.85531 0.00129 0.00047 0.00174 0.00167 1.85698 A18 1.80323 0.00246 -0.00559 0.02738 0.01980 1.82303 A19 2.19221 -0.00437 0.02865 -0.01925 0.01086 2.20307 A20 1.92894 0.01905 0.02912 0.00199 0.02719 1.95613 A21 2.13995 0.00230 -0.01188 0.00295 -0.01511 2.12484 A22 2.15649 -0.00389 0.01003 -0.01935 -0.00738 2.14911 A23 1.95245 0.00298 -0.00674 0.02331 0.01813 1.97058 A24 2.11199 0.00493 -0.02198 0.04012 0.00683 2.11883 A25 2.09675 0.00098 0.00658 0.03283 0.03544 2.13220 A26 1.96398 -0.00212 -0.01359 0.02886 0.01102 1.97500 A27 1.46593 0.00983 -0.03900 -0.03244 -0.08096 1.38497 A28 0.77359 0.02120 -0.03967 -0.03200 -0.06904 0.70455 D1 -2.37872 0.00032 0.03233 0.09577 0.12748 -2.25124 D2 -0.38911 0.00165 0.02384 0.08893 0.11232 -0.27679 D3 1.62945 -0.00132 0.03125 0.06266 0.09432 1.72378 D4 0.78136 0.00185 0.05741 0.09807 0.15342 0.93477 D5 2.77097 0.00318 0.04892 0.09123 0.13826 2.90923 D6 -1.49366 0.00020 0.05633 0.06496 0.12027 -1.37339 D7 -3.03040 -0.00384 -0.02028 -0.04265 -0.06085 -3.09126 D8 0.13188 -0.00472 -0.00269 -0.08185 -0.08368 0.04821 D9 0.13081 -0.00225 0.00634 -0.04040 -0.03378 0.09703 D10 -2.99009 -0.00313 0.02393 -0.07960 -0.05660 -3.04669 D11 -2.40453 0.00241 -0.00379 -0.05028 -0.05594 -2.46047 D12 1.81319 0.00261 -0.00009 -0.02145 -0.02237 1.79082 D13 -0.27097 -0.00010 0.00377 -0.05148 -0.04950 -0.32047 D14 2.76545 -0.00310 -0.08889 -0.03651 -0.13118 2.63427 D15 2.91057 0.00270 0.02884 0.09286 0.12335 3.03392 D16 -1.33833 0.00022 0.02689 0.07054 0.09945 -1.23888 D17 0.98333 -0.00237 0.04876 0.05841 0.10996 1.09329 D18 -0.21139 0.00190 0.04551 0.05584 0.10167 -0.10972 D19 1.82290 -0.00059 0.04356 0.03352 0.07777 1.90067 D20 -2.13862 -0.00318 0.06543 0.02139 0.08828 -2.05035 D21 -2.75368 0.00145 0.03272 0.02633 0.06282 -2.69086 D22 1.46985 0.00234 0.04793 0.04077 0.09081 1.56065 D23 -0.65280 0.00122 0.03316 0.02512 0.06007 -0.59273 D24 0.88430 0.00355 -0.08891 0.01453 -0.06729 0.81701 D25 0.08616 0.00228 0.01457 -0.08401 -0.06963 0.01652 D26 2.70368 0.01000 -0.07646 0.14853 0.07317 2.77684 D27 -2.75425 -0.00420 0.06393 -0.11750 -0.05464 -2.80889 D28 -0.13673 0.00352 -0.02710 0.11504 0.08816 -0.04857 D29 1.45537 -0.00357 0.10007 0.08093 0.17746 1.63283 D30 -1.95586 0.00115 0.05734 0.10459 0.16052 -1.79533 D31 -2.13005 0.01080 -0.07937 0.02118 -0.05548 -2.18553 D32 1.49917 0.00295 0.00244 -0.19595 -0.19342 1.30574 Item Value Threshold Converged? Maximum Force 0.018085 0.000450 NO RMS Force 0.003396 0.000300 NO Maximum Displacement 0.291244 0.001800 NO RMS Displacement 0.081269 0.001200 NO Predicted change in Energy=-7.041656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430222 -0.243119 -0.662942 2 6 0 -0.145873 0.023726 -1.368800 3 1 0 -2.316336 -0.439054 -1.277008 4 1 0 0.611336 -0.660308 -0.917046 5 1 0 -0.226300 -0.300217 -2.441048 6 1 0 -0.020093 1.124704 -1.385889 7 6 0 -1.478459 -0.186339 0.672822 8 1 0 -2.387055 -0.419433 1.241258 9 6 0 -0.247900 0.207143 1.426445 10 1 0 -0.455771 0.322256 2.523031 11 1 0 0.448627 -0.648440 1.328367 12 1 0 -0.066753 1.259822 1.062079 13 6 0 1.766485 0.746960 0.725836 14 6 0 1.839825 0.592716 -0.611666 15 1 0 1.676113 1.732167 1.186004 16 1 0 2.075394 -0.032905 1.439662 17 1 0 1.826633 1.457452 -1.289138 18 1 0 2.260278 -0.317882 -1.077005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489629 0.000000 3 H 1.095749 2.221149 0.000000 4 H 2.099184 1.115953 2.958005 0.000000 5 H 2.148104 1.122998 2.396355 1.775917 0.000000 6 H 2.093336 1.108272 2.780275 1.950586 1.785016 7 C 1.337840 2.447066 2.137227 2.668252 3.358133 8 H 2.138363 3.468673 2.519335 3.702249 4.271119 9 C 2.442573 2.803114 3.464774 2.642482 3.900691 10 H 3.379295 3.915547 4.299022 3.733401 5.008215 11 H 2.767611 2.842525 3.804845 2.251332 3.845163 12 H 2.663377 2.728253 3.663077 2.839655 3.838109 13 C 3.623244 2.927060 4.699728 2.452312 3.885477 14 C 3.375568 2.200000 4.333694 1.781155 2.900490 15 H 4.119426 3.572874 5.169166 3.358647 4.572228 16 H 4.093223 3.581158 5.180013 2.844498 4.519862 17 H 3.727085 2.439814 4.556432 2.469879 2.937827 18 H 3.714408 2.447734 4.582585 1.691701 2.836194 6 7 8 9 10 6 H 0.000000 7 C 2.843230 0.000000 8 H 3.858598 1.096813 0.000000 9 C 2.966992 1.495678 2.236711 0.000000 10 H 4.014150 2.174359 2.433702 1.122035 0.000000 11 H 3.275810 2.087328 2.846248 1.107606 1.785332 12 H 2.452138 2.058111 2.869810 1.128588 1.778974 13 C 2.791762 3.376910 4.344885 2.200000 2.889412 14 C 2.083682 3.642506 4.724859 2.942985 3.894770 15 H 3.140185 3.727647 4.598019 2.466848 2.884514 16 H 3.703358 3.638881 4.483550 2.335699 2.776080 17 H 1.878957 4.180307 5.261251 3.638866 4.585921 18 H 2.715982 4.130055 5.194455 3.582439 4.554883 11 12 13 14 15 11 H 0.000000 12 H 1.994491 0.000000 13 C 2.011699 1.933093 0.000000 14 C 2.690656 2.623260 1.348363 0.000000 15 H 2.682216 1.809986 1.091125 2.134659 0.000000 16 H 1.742882 2.530317 1.101436 2.157507 1.827361 17 H 3.631117 3.025258 2.137413 1.098595 2.494885 18 H 3.029383 3.532691 2.151269 1.105671 3.108884 16 17 18 16 H 0.000000 17 H 3.119197 0.000000 18 H 2.539489 1.839798 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.608574 0.682804 0.019890 2 6 0 -0.304179 1.401889 -0.001599 3 1 0 -2.519524 1.285268 0.108618 4 1 0 0.251810 1.021913 -0.891456 5 1 0 -0.473967 2.492328 -0.209540 6 1 0 0.104077 1.342058 1.026999 7 6 0 -1.630735 -0.654361 -0.016410 8 1 0 -2.564566 -1.228714 -0.049223 9 6 0 -0.334763 -1.401026 -0.015093 10 1 0 -0.497553 -2.508318 0.064686 11 1 0 0.113976 -1.221973 -1.011770 12 1 0 0.111857 -1.109609 0.979552 13 6 0 1.745600 -0.687282 0.036487 14 6 0 1.766581 0.659402 -0.027416 15 1 0 1.918440 -1.220343 0.972717 16 1 0 1.845703 -1.333704 -0.849674 17 1 0 1.974348 1.271409 0.860948 18 1 0 1.931814 1.201128 -0.977015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8647597 2.8852126 1.9118171 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6022871219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.125087950922 A.U. after 12 cycles Convg = 0.7368D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299072 0.002550493 0.000362762 2 6 -0.072473158 -0.026321305 -0.031530830 3 1 -0.000766379 -0.003018462 -0.000894388 4 1 -0.010488042 -0.006864669 -0.000108873 5 1 0.000249236 0.001141769 -0.001133936 6 1 0.000744649 0.005338732 0.001392754 7 6 0.001676745 -0.001522021 0.002829648 8 1 -0.000376949 0.001563394 0.000740842 9 6 -0.082470193 -0.008498132 0.023756535 10 1 -0.000496609 -0.001863711 0.000093166 11 1 0.000293460 -0.004037103 -0.001588843 12 1 0.000462041 -0.006131993 0.001422570 13 6 0.075012757 0.013760622 -0.028953634 14 6 0.078549725 0.022463943 0.033222396 15 1 0.000369229 0.007596464 0.001895800 16 1 0.006549749 0.000493869 -0.002347159 17 1 -0.001308111 0.001498658 -0.000600445 18 1 0.004172777 0.001849453 0.001441635 ------------------------------------------------------------------- Cartesian Forces: Max 0.082470193 RMS 0.023267508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075449279 RMS 0.013361408 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.40D-03 DEPred=-7.04D-03 R= 7.67D-01 SS= 1.41D+00 RLast= 7.38D-01 DXNew= 4.0363D+00 2.2139D+00 Trust test= 7.67D-01 RLast= 7.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00510 0.01258 0.01285 0.01654 Eigenvalues --- 0.01771 0.01945 0.02299 0.03120 0.03817 Eigenvalues --- 0.04457 0.05474 0.07347 0.07458 0.08052 Eigenvalues --- 0.09384 0.10128 0.11013 0.11331 0.11455 Eigenvalues --- 0.14050 0.14623 0.15407 0.15561 0.15752 Eigenvalues --- 0.15995 0.16109 0.17245 0.18802 0.20385 Eigenvalues --- 0.22903 0.26709 0.29630 0.31962 0.32154 Eigenvalues --- 0.32701 0.37139 0.37252 0.38698 0.39378 Eigenvalues --- 0.42353 0.46381 0.48005 0.50422 0.50949 Eigenvalues --- 0.743791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.45484618D-03 EMin= 3.61400424D-03 Quartic linear search produced a step of -0.07008. Iteration 1 RMS(Cart)= 0.06940013 RMS(Int)= 0.00317565 Iteration 2 RMS(Cart)= 0.00311591 RMS(Int)= 0.00084365 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00084363 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084363 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81499 0.00232 0.00003 0.00460 0.00547 2.82046 R2 2.07067 0.00166 0.00031 0.00222 0.00253 2.07320 R3 2.52815 0.00530 0.00095 -0.01113 -0.01000 2.51816 R4 2.10885 0.00381 -0.00132 0.00179 0.00095 2.10979 R5 2.12216 0.00074 -0.00057 0.00589 0.00532 2.12748 R6 2.09433 0.00537 0.00032 0.01186 0.01218 2.10651 R7 4.15740 0.07545 0.00000 0.00000 0.00000 4.15740 R8 4.66740 0.01155 -0.02633 0.16152 0.13565 4.80305 R9 2.07268 0.00036 0.00040 -0.00205 -0.00165 2.07103 R10 2.82642 0.00032 -0.00149 0.00693 0.00477 2.83119 R11 2.12034 -0.00001 -0.00098 0.00592 0.00494 2.12528 R12 2.09307 0.00344 0.00086 0.00331 0.00416 2.09724 R13 2.13272 -0.00055 0.00408 -0.04032 -0.03638 2.09634 R14 4.15740 0.07480 0.00000 0.00000 0.00000 4.15740 R15 3.42038 0.01321 -0.01452 0.07611 0.06088 3.48126 R16 2.54804 -0.00747 -0.00039 0.00047 -0.00010 2.54794 R17 2.06193 0.00390 0.00239 -0.00061 0.00166 2.06359 R18 2.08141 -0.00003 -0.00011 0.00118 0.00107 2.08248 R19 2.07604 -0.00202 -0.00046 0.00434 0.00381 2.07985 R20 2.08942 -0.00054 0.00111 -0.01078 -0.00967 2.07975 A1 2.05299 -0.00139 -0.00073 0.01426 0.01280 2.06579 A2 2.09047 0.00269 0.00032 -0.01617 -0.01498 2.07549 A3 2.13882 -0.00132 0.00047 0.00332 0.00306 2.14188 A4 1.85814 0.00163 -0.00079 -0.00838 -0.00825 1.84988 A5 1.91666 0.00295 0.00224 -0.00133 0.00034 1.91700 A6 1.85784 -0.00336 0.00135 -0.01769 -0.01625 1.84159 A7 1.83206 -0.00075 0.00035 0.00629 0.00599 1.83805 A8 2.13905 -0.00010 -0.00218 0.01590 0.01366 2.15271 A9 1.85456 0.00021 -0.00055 0.00463 0.00408 1.85864 A10 1.31534 0.00185 0.00249 -0.09587 -0.09149 1.22385 A11 2.13922 -0.00133 0.00017 0.00648 0.00683 2.14606 A12 2.07669 0.00420 0.00091 -0.01714 -0.01665 2.06004 A13 2.06727 -0.00287 -0.00110 0.01063 0.00972 2.07699 A14 1.94658 -0.00143 0.00246 -0.02437 -0.02142 1.92516 A15 1.84373 -0.00375 0.00089 -0.02178 -0.02090 1.82282 A16 1.78725 0.00373 -0.00057 0.01873 0.01688 1.80412 A17 1.85698 0.00043 -0.00012 -0.00058 -0.00115 1.85583 A18 1.82303 0.00106 -0.00139 0.02017 0.01931 1.84234 A19 2.20307 -0.00026 -0.00076 0.00276 0.00235 2.20542 A20 1.95613 0.02445 -0.00191 0.03345 0.03134 1.98746 A21 2.12484 0.00490 0.00106 -0.02168 -0.02217 2.10267 A22 2.14911 -0.00410 0.00052 -0.02633 -0.02847 2.12064 A23 1.97058 -0.00025 -0.00127 0.01394 0.00928 1.97986 A24 2.11883 0.00588 -0.00048 -0.00877 -0.00831 2.11051 A25 2.13220 -0.00191 -0.00248 0.00135 -0.00170 2.13049 A26 1.97500 -0.00417 -0.00077 -0.00233 -0.00358 1.97142 A27 1.38497 0.01221 0.00567 -0.01224 -0.00900 1.37598 A28 0.70455 0.03153 0.00484 0.03759 0.04307 0.74762 D1 -2.25124 0.00027 -0.00893 0.13080 0.12263 -2.12862 D2 -0.27679 0.00164 -0.00787 0.13316 0.12548 -0.15130 D3 1.72378 0.00155 -0.00661 0.12853 0.12184 1.84562 D4 0.93477 0.00095 -0.01075 0.09594 0.08598 1.02075 D5 2.90923 0.00232 -0.00969 0.09830 0.08884 2.99806 D6 -1.37339 0.00223 -0.00843 0.09367 0.08519 -1.28820 D7 -3.09126 -0.00175 0.00426 -0.00715 -0.00286 -3.09412 D8 0.04821 -0.00128 0.00586 -0.02225 -0.01604 0.03217 D9 0.09703 -0.00104 0.00237 -0.04404 -0.04142 0.05561 D10 -3.04669 -0.00057 0.00397 -0.05915 -0.05460 -3.10129 D11 -2.46047 0.00539 0.00392 -0.00578 -0.00278 -2.46324 D12 1.79082 0.00167 0.00157 -0.00346 -0.00223 1.78859 D13 -0.32047 0.00213 0.00347 -0.02658 -0.02323 -0.34370 D14 2.63427 -0.00161 0.00919 -0.05136 -0.03996 2.59431 D15 3.03392 0.00116 -0.00864 0.13067 0.12153 -3.12774 D16 -1.23888 -0.00117 -0.00697 0.10556 0.09877 -1.14011 D17 1.09329 -0.00139 -0.00771 0.10757 0.09953 1.19282 D18 -0.10972 0.00161 -0.00713 0.11619 0.10889 -0.00083 D19 1.90067 -0.00072 -0.00545 0.09108 0.08613 1.98680 D20 -2.05035 -0.00094 -0.00619 0.09309 0.08688 -1.96346 D21 -2.69086 0.00027 -0.00440 0.01544 0.01208 -2.67878 D22 1.56065 -0.00004 -0.00636 0.02724 0.02136 1.58202 D23 -0.59273 -0.00157 -0.00421 0.00479 0.00057 -0.59217 D24 0.81701 -0.00366 0.00472 -0.12048 -0.11688 0.70013 D25 0.01652 0.00463 0.00488 -0.02874 -0.02283 -0.00630 D26 2.77684 0.00314 -0.00513 -0.06057 -0.06473 2.71211 D27 -2.80889 0.00247 0.00383 0.10468 0.10754 -2.70135 D28 -0.04857 0.00099 -0.00618 0.07286 0.06563 0.01706 D29 1.63283 -0.00963 -0.01244 0.01678 0.00393 1.63676 D30 -1.79533 -0.00845 -0.01125 -0.11020 -0.12245 -1.91778 D31 -2.18553 0.01158 0.00389 -0.03084 -0.02718 -2.21271 D32 1.30574 0.01272 0.01356 -0.00256 0.01070 1.31644 Item Value Threshold Converged? Maximum Force 0.010782 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.279031 0.001800 NO RMS Displacement 0.069376 0.001200 NO Predicted change in Energy=-4.008719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452970 -0.237265 -0.671076 2 6 0 -0.146328 -0.011925 -1.356301 3 1 0 -2.332962 -0.459966 -1.287212 4 1 0 0.556464 -0.770553 -0.935547 5 1 0 -0.239122 -0.266413 -2.449040 6 1 0 0.033560 1.086813 -1.301433 7 6 0 -1.506935 -0.151682 0.657628 8 1 0 -2.420215 -0.346996 1.231093 9 6 0 -0.251796 0.209926 1.391440 10 1 0 -0.440202 0.231168 2.499993 11 1 0 0.432243 -0.644429 1.207471 12 1 0 -0.078726 1.265865 1.098752 13 6 0 1.777149 0.772210 0.753304 14 6 0 1.824329 0.584256 -0.581007 15 1 0 1.689337 1.778560 1.168065 16 1 0 2.223050 0.047062 1.453116 17 1 0 1.769540 1.437056 -1.274602 18 1 0 2.293514 -0.304441 -1.029680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492523 0.000000 3 H 1.097089 2.233133 0.000000 4 H 2.095750 1.116453 2.927271 0.000000 5 H 2.153006 1.125813 2.402389 1.782632 0.000000 6 H 2.088134 1.114717 2.827216 1.963952 1.795154 7 C 1.332551 2.434480 2.135360 2.679333 3.357365 8 H 2.136785 3.460844 2.522347 3.705988 4.278672 9 C 2.428327 2.758699 3.457626 2.651319 3.869928 10 H 3.361668 3.875107 4.289887 3.714798 4.978047 11 H 2.692351 2.703282 3.728784 2.150317 3.736804 12 H 2.698191 2.768501 3.708489 2.947683 3.867872 13 C 3.671725 2.960584 4.751312 2.592760 3.924168 14 C 3.379897 2.200000 4.344214 1.889097 2.910501 15 H 4.161740 3.598322 5.217113 3.493789 4.580864 16 H 4.255134 3.675630 5.340761 3.025180 4.624650 17 H 3.681326 2.403491 4.519886 2.541663 2.883719 18 H 3.764207 2.478926 4.636247 1.800962 2.903493 6 7 8 9 10 6 H 0.000000 7 C 2.782968 0.000000 8 H 3.806639 1.095942 0.000000 9 C 2.846387 1.498204 2.244529 0.000000 10 H 3.925228 2.163054 2.421742 1.124650 0.000000 11 H 3.074206 2.074979 2.868020 1.109809 1.788419 12 H 2.409472 2.060051 2.846296 1.109336 1.778971 13 C 2.713119 3.412907 4.370213 2.199999 2.874072 14 C 1.994600 3.629482 4.708194 2.888073 3.839965 15 H 3.052627 3.768625 4.627134 2.505694 2.950150 16 H 3.669126 3.819044 4.665243 2.480967 2.867535 17 H 1.771162 4.122243 5.197633 3.563626 4.537036 18 H 2.667738 4.160980 5.228015 3.550352 4.496517 11 12 13 14 15 11 H 0.000000 12 H 1.980438 0.000000 13 C 2.005469 1.951231 0.000000 14 C 2.578027 2.628270 1.348309 0.000000 15 H 2.729966 1.842202 1.092006 2.122225 0.000000 16 H 1.935328 2.628542 1.102001 2.141311 1.834172 17 H 3.504516 3.013006 2.134123 1.100611 2.467728 18 H 2.929978 3.552972 2.145889 1.100556 3.087719 16 17 18 16 H 0.000000 17 H 3.094867 0.000000 18 H 2.508545 1.835033 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.649404 0.627477 0.031535 2 6 0 -0.362137 1.381131 -0.019223 3 1 0 -2.584561 1.197202 0.098612 4 1 0 0.138712 1.070876 -0.967569 5 1 0 -0.568141 2.481542 -0.138017 6 1 0 0.098695 1.252333 0.987573 7 6 0 -1.617845 -0.704391 0.002873 8 1 0 -2.523010 -1.322185 -0.006923 9 6 0 -0.279332 -1.376268 -0.036863 10 1 0 -0.404326 -2.493379 -0.072628 11 1 0 0.150654 -1.078867 -1.015812 12 1 0 0.147759 -1.156514 0.963101 13 6 0 1.794259 -0.646279 0.048771 14 6 0 1.729365 0.698768 -0.018861 15 1 0 1.989532 -1.144141 1.000863 16 1 0 2.068861 -1.254385 -0.828273 17 1 0 1.865450 1.317555 0.881100 18 1 0 1.930935 1.247336 -0.951420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9681383 2.8439892 1.9097478 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6004551581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.123005796076 A.U. after 12 cycles Convg = 0.3668D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172024 -0.000960455 -0.008266050 2 6 -0.073272563 -0.023613890 -0.033647250 3 1 0.000402916 -0.000979302 -0.000979350 4 1 -0.004019869 -0.002624873 -0.000042348 5 1 0.001197558 0.001726204 0.001225724 6 1 -0.003235707 0.000522305 0.000069817 7 6 0.002067305 -0.000729913 0.008557709 8 1 -0.000205642 0.001612914 0.001300774 9 6 -0.081836021 -0.020942005 0.030845891 10 1 0.001384607 -0.000517477 -0.000833613 11 1 0.004802527 -0.001459711 -0.000453525 12 1 0.002350120 0.003763391 -0.001911965 13 6 0.079455325 0.014717462 -0.029962349 14 6 0.079053838 0.026247034 0.029498929 15 1 -0.003693146 0.005593017 0.004014460 16 1 -0.005103527 -0.001687490 0.000642496 17 1 0.000743611 0.001303562 -0.000616995 18 1 -0.000263357 -0.001970776 0.000557646 ------------------------------------------------------------------- Cartesian Forces: Max 0.081836021 RMS 0.023853024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073942325 RMS 0.012165706 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.08D-03 DEPred=-4.01D-03 R= 5.19D-01 SS= 1.41D+00 RLast= 4.76D-01 DXNew= 4.0363D+00 1.4289D+00 Trust test= 5.19D-01 RLast= 4.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00596 0.01264 0.01309 0.01665 Eigenvalues --- 0.01802 0.02076 0.02387 0.03229 0.04015 Eigenvalues --- 0.04669 0.05686 0.07375 0.07460 0.08175 Eigenvalues --- 0.09410 0.10174 0.10789 0.11360 0.13080 Eigenvalues --- 0.14546 0.14780 0.15131 0.15597 0.15671 Eigenvalues --- 0.15997 0.16151 0.17185 0.18273 0.21708 Eigenvalues --- 0.22753 0.26732 0.29678 0.31963 0.32144 Eigenvalues --- 0.32771 0.37076 0.37223 0.38198 0.39745 Eigenvalues --- 0.42663 0.46085 0.48392 0.49501 0.50991 Eigenvalues --- 0.756811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29543648D-03 EMin= 3.65638630D-03 Quartic linear search produced a step of -0.26185. Iteration 1 RMS(Cart)= 0.06651785 RMS(Int)= 0.00233733 Iteration 2 RMS(Cart)= 0.00292119 RMS(Int)= 0.00056993 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00056992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056992 Iteration 1 RMS(Cart)= 0.00016656 RMS(Int)= 0.00004545 Iteration 2 RMS(Cart)= 0.00003570 RMS(Int)= 0.00004913 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00005079 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00005118 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82046 0.00255 -0.00143 0.00306 0.00098 2.82144 R2 2.07320 0.00043 -0.00066 0.00471 0.00404 2.07724 R3 2.51816 0.01488 0.00262 0.01360 0.01595 2.53411 R4 2.10979 0.00432 -0.00025 -0.00147 -0.00138 2.10841 R5 2.12748 -0.00168 -0.00139 -0.00066 -0.00205 2.12543 R6 2.10651 0.00000 -0.00319 0.01319 0.01000 2.11651 R7 4.15740 0.07394 0.00000 0.00000 0.00000 4.15740 R8 4.80305 0.01031 -0.03552 0.06663 0.03099 4.83403 R9 2.07103 0.00056 0.00043 0.00248 0.00291 2.07394 R10 2.83119 0.00058 -0.00125 -0.00918 -0.01004 2.82116 R11 2.12528 -0.00106 -0.00129 -0.00094 -0.00223 2.12305 R12 2.09724 0.00416 -0.00109 0.01649 0.01540 2.11263 R13 2.09634 0.01048 0.00953 -0.00268 0.00692 2.10326 R14 4.15740 0.06335 0.00000 0.00000 0.00000 4.15740 R15 3.48126 0.01281 -0.01594 0.00828 -0.00788 3.47337 R16 2.54794 -0.00269 0.00003 -0.00710 -0.00682 2.54112 R17 2.06359 0.00678 -0.00044 0.02623 0.02565 2.08925 R18 2.08248 -0.00055 -0.00028 -0.00329 -0.00357 2.07891 R19 2.07985 -0.00132 -0.00100 -0.00137 -0.00193 2.07793 R20 2.07975 0.00125 0.00253 -0.00107 0.00147 2.08122 A1 2.06579 -0.00319 -0.00335 -0.00682 -0.00899 2.05680 A2 2.07549 0.00430 0.00392 0.00465 0.00636 2.08185 A3 2.14188 -0.00113 -0.00080 0.00220 0.00257 2.14445 A4 1.84988 0.00230 0.00216 -0.02954 -0.02843 1.82146 A5 1.91700 0.00276 -0.00009 0.01281 0.01381 1.93081 A6 1.84159 -0.00534 0.00425 -0.01383 -0.00982 1.83177 A7 1.83805 -0.00072 -0.00157 0.00489 0.00355 1.84160 A8 2.15271 0.00183 -0.00358 0.02822 0.02487 2.17758 A9 1.85864 -0.00036 -0.00107 -0.00168 -0.00285 1.85579 A10 1.22385 0.01595 0.02396 -0.03173 -0.00677 1.21708 A11 2.14606 -0.00098 -0.00179 0.00566 0.00406 2.15012 A12 2.06004 0.00476 0.00436 0.00672 0.00938 2.06942 A13 2.07699 -0.00378 -0.00255 -0.01170 -0.01405 2.06294 A14 1.92516 0.00199 0.00561 0.00532 0.01106 1.93622 A15 1.82282 -0.00144 0.00547 -0.00405 0.00137 1.82419 A16 1.80412 0.00534 -0.00442 0.00580 0.00114 1.80526 A17 1.85583 -0.00021 0.00030 -0.00402 -0.00361 1.85221 A18 1.84234 0.00124 -0.00506 0.01628 0.01111 1.85345 A19 2.20542 -0.00599 -0.00061 -0.01722 -0.01772 2.18769 A20 1.98746 0.01080 -0.00821 -0.01804 -0.02646 1.96100 A21 2.10267 0.00574 0.00581 0.00367 0.01004 2.11271 A22 2.12064 -0.00114 0.00745 -0.01278 -0.00476 2.11589 A23 1.97986 -0.00088 -0.00243 0.00518 0.00350 1.98336 A24 2.11051 0.00507 0.00218 0.00318 0.00595 2.11646 A25 2.13049 -0.00146 0.00045 -0.01210 -0.01162 2.11887 A26 1.97142 -0.00209 0.00094 0.00460 0.00529 1.97670 A27 1.37598 0.01276 0.00236 -0.00478 -0.00351 1.37247 A28 0.74762 0.01886 -0.01128 0.02548 0.01404 0.76165 D1 -2.12862 -0.00151 -0.03211 0.13442 0.10237 -2.02625 D2 -0.15130 0.00013 -0.03286 0.13084 0.09804 -0.05327 D3 1.84562 -0.00179 -0.03190 0.12766 0.09598 1.94160 D4 1.02075 0.00077 -0.02251 0.13107 0.10861 1.12936 D5 2.99806 0.00241 -0.02326 0.12748 0.10428 3.10234 D6 -1.28820 0.00049 -0.02231 0.12431 0.10222 -1.18598 D7 -3.09412 -0.00480 0.00075 -0.05217 -0.05144 3.13763 D8 0.03217 -0.00472 0.00420 0.00052 0.00508 0.03725 D9 0.05561 -0.00241 0.01085 -0.05563 -0.04481 0.01079 D10 -3.10129 -0.00233 0.01430 -0.00295 0.01171 -3.08959 D11 -2.46324 0.00405 0.00073 -0.05907 -0.05640 -2.51964 D12 1.78859 0.00022 0.00058 -0.06258 -0.06092 1.72768 D13 -0.34370 0.00006 0.00608 -0.08565 -0.07928 -0.42298 D14 2.59431 -0.00216 0.01046 -0.10026 -0.09097 2.50334 D15 -3.12774 -0.00001 -0.03182 -0.04958 -0.08118 3.07427 D16 -1.14011 -0.00011 -0.02586 -0.05395 -0.07968 -1.21978 D17 1.19282 -0.00491 -0.02606 -0.07325 -0.09913 1.09368 D18 -0.00083 0.00009 -0.02851 0.00112 -0.02737 -0.02820 D19 1.98680 -0.00001 -0.02255 -0.00326 -0.02586 1.96094 D20 -1.96346 -0.00480 -0.02275 -0.02255 -0.04532 -2.00878 D21 -2.67878 0.00432 -0.00316 0.00469 0.00173 -2.67705 D22 1.58202 -0.00065 -0.00559 -0.01018 -0.01564 1.56638 D23 -0.59217 0.00337 -0.00015 -0.00726 -0.00727 -0.59944 D24 0.70013 0.00473 0.03060 0.05904 0.08989 0.79003 D25 -0.00630 0.00525 0.00598 -0.03200 -0.02620 -0.03251 D26 2.71211 0.00910 0.01695 -0.04320 -0.02605 2.68605 D27 -2.70135 -0.00442 -0.02816 -0.02294 -0.05104 -2.75239 D28 0.01706 -0.00056 -0.01719 -0.03414 -0.05089 -0.03383 D29 1.63676 -0.00315 -0.00103 0.02732 0.02604 1.66279 D30 -1.91778 0.00555 0.03206 0.01462 0.04696 -1.87082 D31 -2.21271 0.01023 0.00712 0.01085 0.01898 -2.19373 D32 1.31644 0.00675 -0.00280 0.02489 0.02272 1.33916 Item Value Threshold Converged? Maximum Force 0.011939 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.258489 0.001800 NO RMS Displacement 0.066313 0.001200 NO Predicted change in Energy=-1.644379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433629 -0.271804 -0.662355 2 6 0 -0.145506 0.021189 -1.358107 3 1 0 -2.303450 -0.533831 -1.281273 4 1 0 0.545296 -0.783691 -1.011985 5 1 0 -0.251239 -0.129626 -2.467650 6 1 0 0.023288 1.117631 -1.204022 7 6 0 -1.489973 -0.190612 0.674990 8 1 0 -2.402937 -0.388533 1.251002 9 6 0 -0.267399 0.238943 1.416289 10 1 0 -0.476192 0.329933 2.516429 11 1 0 0.443120 -0.616964 1.304865 12 1 0 -0.091467 1.274070 1.047062 13 6 0 1.756486 0.747155 0.719432 14 6 0 1.850783 0.563562 -0.609335 15 1 0 1.677557 1.762101 1.150669 16 1 0 2.135539 -0.004685 1.427454 17 1 0 1.821733 1.413517 -1.306351 18 1 0 2.337919 -0.329108 -1.032149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493043 0.000000 3 H 1.099229 2.229500 0.000000 4 H 2.073744 1.115724 2.872333 0.000000 5 H 2.162719 1.124727 2.404671 1.783600 0.000000 6 H 2.084836 1.120008 2.854295 1.981009 1.796601 7 C 1.340992 2.446617 2.146278 2.709234 3.378516 8 H 2.148050 3.474380 2.538391 3.737557 4.304093 9 C 2.437564 2.785596 3.466918 2.757312 3.901421 10 H 3.373936 3.900860 4.302035 3.838399 5.010274 11 H 2.740671 2.800918 3.773416 2.325088 3.866717 12 H 2.667065 2.712465 3.685447 2.979853 3.788020 13 C 3.622769 2.908740 4.703916 2.609268 3.867454 14 C 3.389397 2.200000 4.348956 1.918728 2.890042 15 H 4.135615 3.556444 5.199429 3.527060 4.515653 16 H 4.144589 3.600443 5.227028 3.014398 4.569919 17 H 3.721884 2.410661 4.561790 2.558060 2.833217 18 H 3.790067 2.529102 4.652556 1.849473 2.967186 6 7 8 9 10 6 H 0.000000 7 C 2.744475 0.000000 8 H 3.765931 1.097481 0.000000 9 C 2.778960 1.492893 2.231942 0.000000 10 H 3.835584 2.165553 2.414507 1.123469 0.000000 11 H 3.078894 2.077346 2.855717 1.117958 1.791546 12 H 2.259429 2.059017 2.854598 1.113000 1.788421 13 C 2.615511 3.379479 4.344324 2.200000 2.896226 14 C 2.000096 3.657721 4.739353 2.948767 3.903818 15 H 2.948986 3.751348 4.613645 2.484636 2.924900 16 H 3.556102 3.707440 4.558096 2.415283 2.849381 17 H 1.825493 4.179275 5.256926 3.627239 4.590018 18 H 2.734979 4.193598 5.262321 3.620112 4.576675 11 12 13 14 15 11 H 0.000000 12 H 1.981983 0.000000 13 C 1.982041 1.949336 0.000000 14 C 2.653171 2.649681 1.344700 0.000000 15 H 2.684690 1.838030 1.105581 2.136380 0.000000 16 H 1.803939 2.596049 1.100110 2.133659 1.846047 17 H 3.583557 3.036171 2.133563 1.099591 2.485809 18 H 3.022376 3.577039 2.136455 1.101332 3.094176 16 17 18 16 H 0.000000 17 H 3.095717 0.000000 18 H 2.489147 1.838036 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.609944 0.696080 0.004510 2 6 0 -0.289761 1.393257 0.019991 3 1 0 -2.517841 1.315048 0.034596 4 1 0 0.169355 1.138403 -0.964439 5 1 0 -0.430727 2.509032 0.006388 6 1 0 0.156800 1.144401 1.016521 7 6 0 -1.643581 -0.644083 -0.028514 8 1 0 -2.576760 -1.221623 -0.037905 9 6 0 -0.351625 -1.391582 0.000199 10 1 0 -0.529955 -2.500159 0.038128 11 1 0 0.113413 -1.185805 -0.995404 12 1 0 0.086056 -1.113701 0.985077 13 6 0 1.734948 -0.695078 0.033330 14 6 0 1.778766 0.646756 -0.042704 15 1 0 1.921095 -1.218444 0.989232 16 1 0 1.906579 -1.322574 -0.853818 17 1 0 1.970603 1.262837 0.847656 18 1 0 2.018560 1.160489 -0.986901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9073029 2.8632951 1.9098620 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.5108341738 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121983265858 A.U. after 12 cycles Convg = 0.4501D-08 -V/T = 1.0053 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 -0.002398474 0.000011098 0.001160449 2 6 -0.073673480 -0.020121849 -0.029622218 3 1 0.001140181 -0.000887498 0.000981165 4 1 -0.000014994 -0.000617003 0.000327868 5 1 0.000452686 0.001239485 0.001465984 6 1 -0.001426058 -0.002485361 -0.000222215 7 6 -0.001357244 0.002098191 -0.003119735 8 1 0.000378066 -0.000671604 -0.000479234 9 6 -0.075660652 -0.022241240 0.027258312 10 1 0.000862494 -0.000141093 -0.000997784 11 1 -0.001389149 0.000726220 -0.000136710 12 1 0.001644335 0.002393860 0.000121707 13 6 0.079794588 0.021658630 -0.022330229 14 6 0.076735045 0.023111697 0.027102771 15 1 -0.002650978 -0.002565171 -0.000438445 16 1 0.000847832 -0.000218747 0.001256069 17 1 0.000022022 0.000907997 -0.001785542 18 1 -0.003306221 -0.002197611 -0.000542212 ------------------------------------------------------------------- Cartesian Forces: Max 0.079794588 RMS 0.022873543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070369263 RMS 0.012110156 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.02D-03 DEPred=-1.64D-03 R= 6.22D-01 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 4.0363D+00 1.1232D+00 Trust test= 6.22D-01 RLast= 3.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00597 0.01301 0.01375 0.01783 Eigenvalues --- 0.01899 0.02215 0.02848 0.03128 0.03823 Eigenvalues --- 0.04679 0.05651 0.07371 0.07599 0.08207 Eigenvalues --- 0.09252 0.10041 0.10414 0.11316 0.12714 Eigenvalues --- 0.14021 0.14738 0.15163 0.15529 0.15879 Eigenvalues --- 0.15996 0.16190 0.17376 0.17973 0.21749 Eigenvalues --- 0.22780 0.26710 0.29726 0.31948 0.32107 Eigenvalues --- 0.32592 0.37190 0.37290 0.38833 0.39589 Eigenvalues --- 0.42323 0.45960 0.48541 0.50320 0.52443 Eigenvalues --- 0.739931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11323293D-03 EMin= 4.21799207D-03 Quartic linear search produced a step of -0.23237. Iteration 1 RMS(Cart)= 0.03174898 RMS(Int)= 0.00068347 Iteration 2 RMS(Cart)= 0.00077480 RMS(Int)= 0.00017883 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017883 Iteration 1 RMS(Cart)= 0.00004213 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001286 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82144 0.00151 -0.00023 -0.00162 -0.00178 2.81966 R2 2.07724 -0.00124 -0.00094 -0.00212 -0.00306 2.07419 R3 2.53411 0.00043 -0.00371 0.00730 0.00357 2.53768 R4 2.10841 0.00524 0.00032 -0.00332 -0.00306 2.10536 R5 2.12543 -0.00165 0.00048 -0.00649 -0.00601 2.11941 R6 2.11651 -0.00268 -0.00232 -0.00517 -0.00749 2.10901 R7 4.15740 0.07037 0.00000 0.00000 0.00000 4.15740 R8 4.83403 0.00886 -0.00720 0.01889 0.01155 4.84559 R9 2.07394 -0.00044 -0.00068 -0.00047 -0.00114 2.07280 R10 2.82116 0.00339 0.00233 0.00101 0.00326 2.82441 R11 2.12305 -0.00115 0.00052 -0.00460 -0.00408 2.11897 R12 2.11263 -0.00143 -0.00358 0.00185 -0.00172 2.11091 R13 2.10326 0.00800 -0.00161 0.00427 0.00272 2.10599 R14 4.15740 0.06867 0.00000 0.00000 0.00000 4.15740 R15 3.47337 0.01348 0.00183 -0.00227 -0.00041 3.47297 R16 2.54112 0.00056 0.00158 0.00125 0.00285 2.54397 R17 2.08925 -0.00447 -0.00596 0.00330 -0.00268 2.08657 R18 2.07891 0.00125 0.00083 0.00229 0.00312 2.08202 R19 2.07793 0.00011 0.00045 -0.00040 0.00006 2.07799 R20 2.08122 0.00053 -0.00034 0.00353 0.00319 2.08441 A1 2.05680 -0.00091 0.00209 0.00203 0.00398 2.06078 A2 2.08185 0.00225 -0.00148 -0.00806 -0.00927 2.07258 A3 2.14445 -0.00136 -0.00060 0.00609 0.00535 2.14980 A4 1.82146 0.00682 0.00661 -0.01680 -0.01014 1.81132 A5 1.93081 0.00065 -0.00321 0.01509 0.01174 1.94255 A6 1.83177 -0.00465 0.00228 -0.01627 -0.01392 1.81786 A7 1.84160 -0.00062 -0.00083 0.00987 0.00899 1.85059 A8 2.17758 -0.00201 -0.00578 0.01341 0.00753 2.18511 A9 1.85579 0.00014 0.00066 -0.00334 -0.00265 1.85314 A10 1.21708 0.01206 0.00157 -0.00806 -0.00679 1.21029 A11 2.15012 -0.00252 -0.00094 0.00240 0.00117 2.15129 A12 2.06942 0.00411 -0.00218 0.00334 0.00107 2.07048 A13 2.06294 -0.00151 0.00326 -0.00453 -0.00155 2.06139 A14 1.93622 0.00045 -0.00257 0.00542 0.00282 1.93905 A15 1.82419 -0.00395 -0.00032 -0.00468 -0.00497 1.81922 A16 1.80526 0.00662 -0.00026 0.01081 0.01056 1.81583 A17 1.85221 0.00038 0.00084 -0.00525 -0.00441 1.84780 A18 1.85345 -0.00051 -0.00258 0.00143 -0.00123 1.85222 A19 2.18769 -0.00267 0.00412 -0.00594 -0.00177 2.18592 A20 1.96100 0.01723 0.00615 -0.00442 0.00184 1.96284 A21 2.11271 0.00577 -0.00233 0.01182 0.00868 2.12139 A22 2.11589 -0.00042 0.00111 0.00831 0.00885 2.12473 A23 1.98336 -0.00236 -0.00081 0.00523 0.00384 1.98720 A24 2.11646 0.00472 -0.00138 0.00798 0.00624 2.12270 A25 2.11887 -0.00004 0.00270 -0.00421 -0.00172 2.11715 A26 1.97670 -0.00286 -0.00123 0.00947 0.00811 1.98482 A27 1.37247 0.01170 0.00081 0.00391 0.00492 1.37739 A28 0.76165 0.02043 -0.00326 0.00747 0.00418 0.76584 D1 -2.02625 -0.00259 -0.02379 0.05507 0.03140 -1.99485 D2 -0.05327 0.00052 -0.02278 0.06438 0.04162 -0.01165 D3 1.94160 -0.00150 -0.02230 0.05879 0.03643 1.97802 D4 1.12936 -0.00130 -0.02524 0.04965 0.02450 1.15386 D5 3.10234 0.00180 -0.02423 0.05896 0.03472 3.13706 D6 -1.18598 -0.00022 -0.02375 0.05338 0.02952 -1.15645 D7 3.13763 -0.00300 0.01195 -0.00872 0.00339 3.14101 D8 0.03725 -0.00521 -0.00118 -0.04400 -0.04515 -0.00790 D9 0.01079 -0.00165 0.01041 -0.01438 -0.00387 0.00692 D10 -3.08959 -0.00386 -0.00272 -0.04966 -0.05241 3.14119 D11 -2.51964 0.00305 0.01310 -0.00316 0.00962 -2.51002 D12 1.72768 -0.00040 0.01416 -0.01690 -0.00288 1.72480 D13 -0.42298 0.00160 0.01842 -0.03260 -0.01428 -0.43726 D14 2.50334 0.00017 0.02114 -0.02615 -0.00472 2.49862 D15 3.07427 0.00149 0.01886 0.04584 0.06470 3.13896 D16 -1.21978 0.00002 0.01851 0.03970 0.05819 -1.16159 D17 1.09368 -0.00157 0.02304 0.03625 0.05933 1.15302 D18 -0.02820 -0.00058 0.00636 0.01218 0.01862 -0.00958 D19 1.96094 -0.00204 0.00601 0.00604 0.01212 1.97306 D20 -2.00878 -0.00363 0.01053 0.00260 0.01326 -1.99552 D21 -2.67705 0.00239 -0.00040 -0.01503 -0.01548 -2.69254 D22 1.56638 -0.00086 0.00363 -0.02653 -0.02289 1.54349 D23 -0.59944 0.00134 0.00169 -0.01532 -0.01363 -0.61307 D24 0.79003 -0.00029 -0.02089 0.00006 -0.02048 0.76954 D25 -0.03251 0.00527 0.00609 0.04066 0.04689 0.01438 D26 2.68605 0.00977 0.00605 0.08039 0.08642 2.77247 D27 -2.75239 -0.00261 0.01186 -0.03216 -0.02026 -2.77265 D28 -0.03383 0.00190 0.01183 0.00757 0.01926 -0.01456 D29 1.66279 -0.00886 -0.00605 -0.04349 -0.04937 1.61343 D30 -1.87082 -0.00129 -0.01091 0.02476 0.01392 -1.85690 D31 -2.19373 0.00896 -0.00441 -0.05073 -0.05533 -2.24906 D32 1.33916 0.00433 -0.00528 -0.08440 -0.08990 1.24926 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.160257 0.001800 NO RMS Displacement 0.031874 0.001200 NO Predicted change in Energy=-6.806269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434214 -0.282168 -0.673785 2 6 0 -0.146475 0.013682 -1.367009 3 1 0 -2.294693 -0.579083 -1.287110 4 1 0 0.537504 -0.790396 -1.010826 5 1 0 -0.238998 -0.127054 -2.475835 6 1 0 0.006289 1.107141 -1.204037 7 6 0 -1.489809 -0.165763 0.662887 8 1 0 -2.396907 -0.364159 1.246798 9 6 0 -0.255088 0.245448 1.397903 10 1 0 -0.443467 0.305343 2.501653 11 1 0 0.448096 -0.610484 1.254015 12 1 0 -0.073558 1.291057 1.057718 13 6 0 1.780598 0.762187 0.742952 14 6 0 1.833611 0.573980 -0.588983 15 1 0 1.695856 1.772309 1.180730 16 1 0 2.140009 -0.001627 1.450968 17 1 0 1.808061 1.419023 -1.292133 18 1 0 2.253115 -0.350186 -1.020943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492099 0.000000 3 H 1.097612 2.229932 0.000000 4 H 2.063871 1.114107 2.853476 0.000000 5 H 2.167945 1.121545 2.417288 1.785841 0.000000 6 H 2.070362 1.116043 2.853905 1.979942 1.789099 7 C 1.342882 2.440743 2.149689 2.702125 3.378995 8 H 2.149916 3.469754 2.545060 3.726837 4.309384 9 C 2.441435 2.776734 3.471186 2.739188 3.891640 10 H 3.377892 3.890992 4.308593 3.807947 5.000417 11 H 2.714276 2.759142 3.739144 2.273734 3.823295 12 H 2.706386 2.741588 3.732169 2.997452 3.811090 13 C 3.665083 2.953948 4.746384 2.651704 3.902577 14 C 3.379181 2.200000 4.342791 1.928566 2.889181 15 H 4.178210 3.602489 5.248216 3.565411 4.552111 16 H 4.167535 3.628945 5.243769 3.041482 4.592950 17 H 3.713321 2.408486 4.563447 2.564173 2.825236 18 H 3.704260 2.451570 4.561337 1.771217 2.894326 6 7 8 9 10 6 H 0.000000 7 C 2.709981 0.000000 8 H 3.734524 1.096877 0.000000 9 C 2.753348 1.494616 2.232004 0.000000 10 H 3.818023 2.167448 2.416366 1.121311 0.000000 11 H 3.031080 2.074291 2.855656 1.117046 1.786120 12 H 2.270624 2.069778 2.858923 1.114441 1.787013 13 C 2.656677 3.400450 4.355923 2.200000 2.871968 14 C 2.000415 3.627605 4.706111 2.901433 3.848283 15 H 2.997365 3.764671 4.617312 2.486896 2.910933 16 H 3.582064 3.718009 4.555955 2.408392 2.805801 17 H 1.830687 4.148445 5.225674 3.587500 4.549997 18 H 2.684316 4.108379 5.173543 3.535064 4.484413 11 12 13 14 15 11 H 0.000000 12 H 1.981543 0.000000 13 C 1.980144 1.953632 0.000000 14 C 2.592151 2.619755 1.346210 0.000000 15 H 2.690720 1.837815 1.104164 2.141694 0.000000 16 H 1.808886 2.593368 1.101760 2.141635 1.848553 17 H 3.528636 3.013082 2.138634 1.099623 2.500490 18 H 2.915696 3.525325 2.138217 1.103021 3.108519 16 17 18 16 H 0.000000 17 H 3.106934 0.000000 18 H 2.498926 1.844375 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.643957 0.640525 0.000283 2 6 0 -0.353226 1.388868 0.019094 3 1 0 -2.576612 1.219237 -0.000366 4 1 0 0.107443 1.148234 -0.966357 5 1 0 -0.524849 2.497204 0.018384 6 1 0 0.090055 1.143502 1.013503 7 6 0 -1.612188 -0.701964 -0.006608 8 1 0 -2.514847 -1.325000 -0.019770 9 6 0 -0.283747 -1.386887 -0.005481 10 1 0 -0.404370 -2.501686 -0.008969 11 1 0 0.161303 -1.124670 -0.995917 12 1 0 0.154060 -1.126049 0.985613 13 6 0 1.787638 -0.646429 0.027456 14 6 0 1.734568 0.697310 -0.034424 15 1 0 1.991238 -1.173458 0.976121 16 1 0 1.960606 -1.261565 -0.870077 17 1 0 1.904964 1.322555 0.853949 18 1 0 1.876489 1.233158 -0.988038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9215682 2.8623772 1.9114688 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6007113360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121576864097 A.U. after 12 cycles Convg = 0.3624D-08 -V/T = 1.0053 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 -0.002985812 0.000754031 0.004346880 2 6 -0.074963038 -0.021151795 -0.028874427 3 1 0.000120979 -0.000085289 0.000727345 4 1 -0.000365670 -0.001700679 -0.000005968 5 1 0.000001476 0.000238508 0.000002824 6 1 0.000763676 0.000381646 0.000164428 7 6 0.000309833 -0.001183751 -0.004121532 8 1 -0.000134770 0.000081247 -0.000496243 9 6 -0.077233210 -0.020322230 0.025493883 10 1 -0.000024746 0.000176209 0.000233309 11 1 -0.001091540 -0.000105095 -0.000499812 12 1 0.000449830 0.001135429 -0.000387208 13 6 0.075083384 0.019088746 -0.024827021 14 6 0.077386282 0.021602847 0.028894384 15 1 -0.000432275 -0.001762326 -0.000589735 16 1 0.001422854 0.001098237 0.000178039 17 1 0.000462070 0.000985939 -0.000749167 18 1 0.001230676 0.000768324 0.000510020 ------------------------------------------------------------------- Cartesian Forces: Max 0.077386282 RMS 0.022731397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071168605 RMS 0.012306016 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -4.06D-04 DEPred=-6.81D-04 R= 5.97D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 4.0363D+00 6.7616D-01 Trust test= 5.97D-01 RLast= 2.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00552 0.01300 0.01373 0.01830 Eigenvalues --- 0.01997 0.02345 0.02780 0.02945 0.04158 Eigenvalues --- 0.05528 0.05727 0.07350 0.07533 0.08408 Eigenvalues --- 0.09414 0.10120 0.10433 0.11913 0.12816 Eigenvalues --- 0.13850 0.14791 0.15303 0.15630 0.15977 Eigenvalues --- 0.16195 0.16262 0.17315 0.18867 0.21919 Eigenvalues --- 0.22891 0.27422 0.29746 0.31945 0.32074 Eigenvalues --- 0.32485 0.37187 0.37258 0.38825 0.39609 Eigenvalues --- 0.41884 0.46097 0.48579 0.50373 0.53994 Eigenvalues --- 0.760081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19942733D-04 EMin= 3.80295608D-03 Quartic linear search produced a step of -0.27775. Iteration 1 RMS(Cart)= 0.02316087 RMS(Int)= 0.00030131 Iteration 2 RMS(Cart)= 0.00041136 RMS(Int)= 0.00005111 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005111 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81966 0.00395 0.00050 0.00589 0.00638 2.82603 R2 2.07419 -0.00048 0.00085 -0.00222 -0.00137 2.07281 R3 2.53768 -0.00189 -0.00099 -0.00560 -0.00658 2.53110 R4 2.10536 0.00667 0.00085 0.00059 0.00147 2.10683 R5 2.11941 -0.00003 0.00167 -0.00299 -0.00132 2.11809 R6 2.10901 0.00050 0.00208 -0.00200 0.00008 2.10910 R7 4.15740 0.07117 0.00000 0.00000 0.00000 4.15740 R8 4.84559 0.00984 -0.00321 0.02917 0.02601 4.87160 R9 2.07280 -0.00017 0.00032 -0.00083 -0.00051 2.07229 R10 2.82441 0.00137 -0.00090 -0.00009 -0.00097 2.82345 R11 2.11897 0.00024 0.00113 -0.00125 -0.00012 2.11885 R12 2.11091 -0.00054 0.00048 -0.00072 -0.00024 2.11067 R13 2.10599 0.00689 -0.00076 0.00034 -0.00045 2.10554 R14 4.15740 0.07026 0.00000 0.00000 0.00000 4.15740 R15 3.47297 0.01298 0.00011 0.00038 0.00045 3.47341 R16 2.54397 -0.00326 -0.00079 0.00310 0.00229 2.54626 R17 2.08657 -0.00351 0.00074 -0.00160 -0.00086 2.08570 R18 2.08202 -0.00018 -0.00087 0.00098 0.00012 2.08214 R19 2.07799 -0.00111 -0.00002 0.00088 0.00086 2.07885 R20 2.08441 -0.00038 -0.00089 0.00000 -0.00089 2.08352 A1 2.06078 -0.00104 -0.00111 0.00636 0.00524 2.06602 A2 2.07258 0.00316 0.00257 -0.00877 -0.00625 2.06633 A3 2.14980 -0.00213 -0.00149 0.00251 0.00101 2.15081 A4 1.81132 0.00813 0.00282 0.00117 0.00386 1.81518 A5 1.94255 -0.00040 -0.00326 0.00211 -0.00113 1.94142 A6 1.81786 -0.00343 0.00387 -0.00603 -0.00214 1.81572 A7 1.85059 -0.00143 -0.00250 0.00267 0.00020 1.85080 A8 2.18511 -0.00325 -0.00209 0.00415 0.00214 2.18725 A9 1.85314 0.00058 0.00074 -0.00386 -0.00314 1.85000 A10 1.21029 0.01134 0.00189 -0.00842 -0.00624 1.20406 A11 2.15129 -0.00193 -0.00033 0.00160 0.00136 2.15265 A12 2.07048 0.00294 -0.00030 -0.00627 -0.00647 2.06401 A13 2.06139 -0.00101 0.00043 0.00458 0.00510 2.06649 A14 1.93905 0.00036 -0.00078 0.00496 0.00419 1.94324 A15 1.81922 -0.00331 0.00138 -0.00817 -0.00677 1.81246 A16 1.81583 0.00417 -0.00293 -0.00044 -0.00345 1.81237 A17 1.84780 0.00057 0.00122 0.00078 0.00200 1.84981 A18 1.85222 0.00032 0.00034 0.00335 0.00370 1.85591 A19 2.18592 -0.00196 0.00049 0.00027 0.00077 2.18669 A20 1.96284 0.01691 -0.00051 -0.00192 -0.00237 1.96048 A21 2.12139 0.00436 -0.00241 0.00025 -0.00214 2.11925 A22 2.12473 -0.00070 -0.00246 0.00106 -0.00136 2.12337 A23 1.98720 -0.00218 -0.00107 -0.00545 -0.00649 1.98071 A24 2.12270 0.00513 -0.00173 0.00660 0.00489 2.12760 A25 2.11715 -0.00046 0.00048 -0.00247 -0.00195 2.11520 A26 1.98482 -0.00382 -0.00225 0.00280 0.00060 1.98542 A27 1.37739 0.01306 -0.00137 0.00607 0.00471 1.38210 A28 0.76584 0.02127 -0.00116 0.00718 0.00601 0.77185 D1 -1.99485 -0.00227 -0.00872 0.05884 0.05013 -1.94472 D2 -0.01165 0.00023 -0.01156 0.06348 0.05193 0.04028 D3 1.97802 -0.00112 -0.01012 0.05669 0.04663 2.02465 D4 1.15386 -0.00064 -0.00680 0.04411 0.03728 1.19114 D5 3.13706 0.00186 -0.00964 0.04875 0.03908 -3.10705 D6 -1.15645 0.00051 -0.00820 0.04196 0.03378 -1.12267 D7 3.14101 -0.00314 -0.00094 0.00346 0.00254 -3.13963 D8 -0.00790 -0.00359 0.01254 -0.01124 0.00135 -0.00655 D9 0.00692 -0.00143 0.00107 -0.01208 -0.01099 -0.00406 D10 3.14119 -0.00188 0.01456 -0.02678 -0.01218 3.12901 D11 -2.51002 0.00238 -0.00267 -0.03392 -0.03657 -2.54659 D12 1.72480 -0.00022 0.00080 -0.03795 -0.03713 1.68767 D13 -0.43726 0.00308 0.00397 -0.03845 -0.03447 -0.47174 D14 2.49862 -0.00198 0.00131 -0.04351 -0.04226 2.45636 D15 3.13896 0.00015 -0.01797 0.01955 0.00158 3.14054 D16 -1.16159 -0.00079 -0.01616 0.01832 0.00216 -1.15944 D17 1.15302 -0.00260 -0.01648 0.01371 -0.00272 1.15029 D18 -0.00958 -0.00028 -0.00517 0.00561 0.00044 -0.00914 D19 1.97306 -0.00121 -0.00337 0.00438 0.00102 1.97407 D20 -1.99552 -0.00303 -0.00368 -0.00023 -0.00386 -1.99939 D21 -2.69254 0.00233 0.00430 0.00213 0.00641 -2.68613 D22 1.54349 -0.00011 0.00636 -0.00470 0.00167 1.54516 D23 -0.61307 0.00032 0.00379 -0.00955 -0.00578 -0.61885 D24 0.76954 -0.00001 0.00569 -0.01383 -0.00817 0.76137 D25 0.01438 0.00441 -0.01302 -0.00240 -0.01553 -0.00114 D26 2.77247 0.00625 -0.02400 0.02001 -0.00403 2.76844 D27 -2.77265 -0.00025 0.00563 0.01291 0.01850 -2.75416 D28 -0.01456 0.00159 -0.00535 0.03532 0.02999 0.01543 D29 1.61343 -0.00577 0.01371 0.01852 0.03212 1.64555 D30 -1.85690 -0.00130 -0.00387 0.00546 0.00156 -1.85534 D31 -2.24906 0.01279 0.01537 0.00786 0.02325 -2.22581 D32 1.24926 0.01057 0.02497 -0.01182 0.01315 1.26240 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.102579 0.001800 NO RMS Displacement 0.023165 0.001200 NO Predicted change in Energy=-2.312181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439075 -0.283482 -0.666779 2 6 0 -0.143811 0.020756 -1.349543 3 1 0 -2.292276 -0.594254 -1.282103 4 1 0 0.532963 -0.803077 -1.023591 5 1 0 -0.238347 -0.077882 -2.462032 6 1 0 0.018896 1.106694 -1.149755 7 6 0 -1.498391 -0.169565 0.666452 8 1 0 -2.404657 -0.374014 1.249059 9 6 0 -0.263187 0.247184 1.396476 10 1 0 -0.442783 0.306300 2.501667 11 1 0 0.438716 -0.608182 1.244217 12 1 0 -0.089073 1.292045 1.050937 13 6 0 1.768675 0.762501 0.728652 14 6 0 1.852170 0.565504 -0.601675 15 1 0 1.680907 1.776394 1.155834 16 1 0 2.134955 0.012954 1.448394 17 1 0 1.835460 1.402385 -1.315485 18 1 0 2.278789 -0.363013 -1.015763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495472 0.000000 3 H 1.096885 2.235775 0.000000 4 H 2.070321 1.114885 2.844717 0.000000 5 H 2.169552 1.120847 2.424355 1.786040 0.000000 6 H 2.071602 1.116087 2.872674 1.981768 1.786467 7 C 1.339403 2.436257 2.146505 2.717349 3.373949 8 H 2.147319 3.466988 2.543210 3.738803 4.307295 9 C 2.433381 2.757924 3.464103 2.755654 3.872257 10 H 3.373350 3.873338 4.306802 3.822335 4.982740 11 H 2.698784 2.731756 3.720323 2.278117 3.804723 12 H 2.693573 2.716888 3.722271 3.013326 3.773584 13 C 3.651159 2.920048 4.730247 2.654877 3.861974 14 C 3.399604 2.200000 4.357116 1.947135 2.871435 15 H 4.159242 3.562131 5.229694 3.566699 4.495646 16 H 4.163595 3.608503 5.236859 3.056632 4.575177 17 H 3.739725 2.414036 4.585399 2.577937 2.794000 18 H 3.735054 2.475415 4.584654 1.800451 2.917014 6 7 8 9 10 6 H 0.000000 7 C 2.688792 0.000000 8 H 3.717581 1.096607 0.000000 9 C 2.702151 1.494104 2.234617 0.000000 10 H 3.766518 2.169970 2.425037 1.121248 0.000000 11 H 2.974584 2.068474 2.853004 1.116916 1.787317 12 H 2.211121 2.066473 2.859534 1.114203 1.789252 13 C 2.590098 3.397990 4.356511 2.200000 2.870932 14 C 1.988511 3.657149 4.735872 2.927229 3.868427 15 H 2.920021 3.759547 4.617876 2.485135 2.912474 16 H 3.524819 3.721015 4.560434 2.410112 2.800030 17 H 1.847919 4.184933 5.264130 3.618499 4.578476 18 H 2.699095 4.139368 5.202327 3.557089 4.497472 11 12 13 14 15 11 H 0.000000 12 H 1.981611 0.000000 13 C 1.978224 1.958447 0.000000 14 C 2.604363 2.650927 1.347423 0.000000 15 H 2.690178 1.838050 1.103706 2.141127 0.000000 16 H 1.817890 2.596218 1.101822 2.141976 1.844308 17 H 3.541941 3.052205 2.142990 1.100079 2.504234 18 H 2.924634 3.552075 2.137751 1.102550 3.106503 16 17 18 16 H 0.000000 17 H 3.107932 0.000000 18 H 2.496820 1.844724 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.631443 0.673273 -0.000092 2 6 0 -0.313257 1.379067 0.025953 3 1 0 -2.546372 1.278114 -0.015198 4 1 0 0.129423 1.160749 -0.973717 5 1 0 -0.448824 2.490869 0.068565 6 1 0 0.131515 1.085624 1.006626 7 6 0 -1.636659 -0.666079 -0.010577 8 1 0 -2.555013 -1.265030 -0.031356 9 6 0 -0.323451 -1.378673 -0.004249 10 1 0 -0.462880 -2.491183 -0.013085 11 1 0 0.127260 -1.117292 -0.992197 12 1 0 0.112495 -1.125348 0.989343 13 6 0 1.761046 -0.676149 0.032258 14 6 0 1.767881 0.669119 -0.043615 15 1 0 1.949037 -1.199697 0.985528 16 1 0 1.930127 -1.306336 -0.855597 17 1 0 1.959089 1.300108 0.836991 18 1 0 1.929443 1.186072 -1.003966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9626512 2.8484737 1.9116529 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6377823376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121364225849 A.U. after 11 cycles Convg = 0.6580D-08 -V/T = 1.0053 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 -0.000467080 -0.000319722 -0.001012301 2 6 -0.076255832 -0.020653080 -0.029016898 3 1 0.000056814 0.000320573 0.000012726 4 1 -0.000186900 -0.000765110 0.000466801 5 1 -0.000083044 -0.000102384 -0.000415978 6 1 0.000592195 0.000416597 0.000186282 7 6 -0.000788029 -0.000849987 0.000365594 8 1 -0.000120515 0.000117191 -0.000100964 9 6 -0.076344874 -0.020343819 0.026408328 10 1 -0.000033006 0.000265105 -0.000018807 11 1 -0.000278569 0.000009393 -0.000278525 12 1 0.001008098 0.001465882 -0.000014794 13 6 0.078211633 0.019714146 -0.025493774 14 6 0.075065308 0.020700063 0.030059551 15 1 -0.001094397 -0.001296787 -0.000702958 16 1 0.000493634 0.000419874 0.000027875 17 1 0.000018345 0.000464344 -0.000618228 18 1 0.000206221 0.000437721 0.000146070 ------------------------------------------------------------------- Cartesian Forces: Max 0.078211633 RMS 0.022835319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070728328 RMS 0.012142733 Search for a local minimum. Step number 11 out of a maximum of 90 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 8 9 10 11 DE= -2.13D-04 DEPred=-2.31D-04 R= 9.20D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4549D-01 Trust test= 9.20D-01 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00479 0.00524 0.01279 0.01377 0.01823 Eigenvalues --- 0.02039 0.02361 0.02796 0.02931 0.04180 Eigenvalues --- 0.05496 0.06130 0.07348 0.07573 0.08339 Eigenvalues --- 0.09310 0.10099 0.10442 0.12016 0.12746 Eigenvalues --- 0.13581 0.14803 0.15266 0.15561 0.15961 Eigenvalues --- 0.16197 0.16272 0.17172 0.18360 0.22133 Eigenvalues --- 0.24055 0.26746 0.29721 0.31940 0.32078 Eigenvalues --- 0.32663 0.37181 0.37217 0.38840 0.39638 Eigenvalues --- 0.41540 0.46188 0.48640 0.50247 0.55527 Eigenvalues --- 0.760721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.08990980D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91546 0.08454 Iteration 1 RMS(Cart)= 0.00863641 RMS(Int)= 0.00004090 Iteration 2 RMS(Cart)= 0.00004802 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82603 0.00162 -0.00054 0.00194 0.00140 2.82743 R2 2.07281 -0.00014 0.00012 -0.00091 -0.00080 2.07202 R3 2.53110 0.00413 0.00056 0.00020 0.00075 2.53185 R4 2.10683 0.00594 -0.00012 0.00070 0.00057 2.10740 R5 2.11809 0.00043 0.00011 0.00048 0.00059 2.11868 R6 2.10910 0.00053 -0.00001 0.00071 0.00071 2.10980 R7 4.15740 0.07073 0.00000 0.00000 0.00000 4.15740 R8 4.87160 0.00874 -0.00220 -0.00216 -0.00437 4.86722 R9 2.07229 0.00002 0.00004 -0.00024 -0.00019 2.07209 R10 2.82345 0.00302 0.00008 0.00510 0.00518 2.82863 R11 2.11885 0.00000 0.00001 -0.00008 -0.00007 2.11878 R12 2.11067 -0.00014 0.00002 -0.00029 -0.00027 2.11040 R13 2.10554 0.00715 0.00004 0.00160 0.00163 2.10717 R14 4.15740 0.06912 0.00000 0.00000 0.00000 4.15740 R15 3.47341 0.01320 -0.00004 -0.00858 -0.00863 3.46478 R16 2.54626 -0.00406 -0.00019 -0.00174 -0.00193 2.54433 R17 2.08570 -0.00302 0.00007 -0.00235 -0.00228 2.08343 R18 2.08214 -0.00010 -0.00001 -0.00039 -0.00040 2.08174 R19 2.07885 -0.00053 -0.00007 0.00067 0.00061 2.07945 R20 2.08352 -0.00034 0.00008 -0.00114 -0.00106 2.08246 A1 2.06602 -0.00143 -0.00044 0.00110 0.00066 2.06669 A2 2.06633 0.00280 0.00053 -0.00188 -0.00136 2.06497 A3 2.15081 -0.00136 -0.00009 0.00078 0.00070 2.15152 A4 1.81518 0.00674 -0.00033 -0.00034 -0.00067 1.81451 A5 1.94142 0.00026 0.00010 0.00000 0.00010 1.94152 A6 1.81572 -0.00350 0.00018 0.00006 0.00023 1.81595 A7 1.85080 -0.00093 -0.00002 0.00188 0.00186 1.85265 A8 2.18725 -0.00294 -0.00018 -0.00184 -0.00202 2.18523 A9 1.85000 0.00063 0.00027 0.00026 0.00053 1.85054 A10 1.20406 0.01110 0.00053 -0.00641 -0.00592 1.19814 A11 2.15265 -0.00168 -0.00012 -0.00050 -0.00064 2.15202 A12 2.06401 0.00315 0.00055 -0.00096 -0.00046 2.06356 A13 2.06649 -0.00148 -0.00043 0.00156 0.00111 2.06760 A14 1.94324 0.00041 -0.00035 0.00169 0.00133 1.94457 A15 1.81246 -0.00301 0.00057 -0.00197 -0.00140 1.81105 A16 1.81237 0.00469 0.00029 -0.00136 -0.00106 1.81131 A17 1.84981 0.00056 -0.00017 0.00273 0.00257 1.85237 A18 1.85591 0.00020 -0.00031 0.00012 -0.00019 1.85572 A19 2.18669 -0.00264 -0.00006 -0.00099 -0.00106 2.18563 A20 1.96048 0.01705 0.00020 0.00140 0.00157 1.96205 A21 2.11925 0.00498 0.00018 -0.00134 -0.00115 2.11810 A22 2.12337 -0.00098 0.00011 0.00271 0.00284 2.12621 A23 1.98071 -0.00187 0.00055 -0.00050 0.00006 1.98077 A24 2.12760 0.00464 -0.00041 0.00226 0.00185 2.12945 A25 2.11520 -0.00034 0.00016 -0.00232 -0.00216 2.11304 A26 1.98542 -0.00351 -0.00005 -0.00077 -0.00083 1.98459 A27 1.38210 0.01223 -0.00040 0.00717 0.00674 1.38884 A28 0.77185 0.02152 -0.00051 0.00719 0.00667 0.77852 D1 -1.94472 -0.00285 -0.00424 -0.00564 -0.00988 -1.95460 D2 0.04028 -0.00021 -0.00439 -0.00365 -0.00804 0.03224 D3 2.02465 -0.00123 -0.00394 -0.00331 -0.00725 2.01740 D4 1.19114 -0.00099 -0.00315 -0.00603 -0.00918 1.18196 D5 -3.10705 0.00165 -0.00330 -0.00404 -0.00734 -3.11438 D6 -1.12267 0.00063 -0.00286 -0.00370 -0.00655 -1.12923 D7 -3.13963 -0.00345 -0.00022 -0.00416 -0.00437 3.13919 D8 -0.00655 -0.00405 -0.00011 0.01038 0.01026 0.00371 D9 -0.00406 -0.00148 0.00093 -0.00457 -0.00364 -0.00770 D10 3.12901 -0.00209 0.00103 0.00997 0.01099 3.14001 D11 -2.54659 0.00348 0.00309 -0.00163 0.00147 -2.54512 D12 1.68767 0.00053 0.00314 -0.00228 0.00086 1.68853 D13 -0.47174 0.00299 0.00291 -0.00312 -0.00020 -0.47194 D14 2.45636 -0.00045 0.00357 -0.00372 -0.00014 2.45622 D15 3.14054 0.00019 -0.00013 0.00197 0.00183 -3.14081 D16 -1.15944 -0.00059 -0.00018 0.00483 0.00465 -1.15479 D17 1.15029 -0.00275 0.00023 0.00181 0.00203 1.15233 D18 -0.00914 -0.00039 -0.00004 0.01577 0.01574 0.00660 D19 1.97407 -0.00117 -0.00009 0.01863 0.01855 1.99262 D20 -1.99939 -0.00333 0.00033 0.01561 0.01594 -1.98345 D21 -2.68613 0.00275 -0.00054 0.00217 0.00162 -2.68450 D22 1.54516 0.00004 -0.00014 0.00083 0.00069 1.54585 D23 -0.61885 0.00120 0.00049 -0.00252 -0.00203 -0.62088 D24 0.76137 -0.00024 0.00069 -0.01401 -0.01331 0.74806 D25 -0.00114 0.00507 0.00131 0.00889 0.01022 0.00907 D26 2.76844 0.00690 0.00034 0.00601 0.00635 2.77479 D27 -2.75416 -0.00120 -0.00156 0.00629 0.00473 -2.74943 D28 0.01543 0.00063 -0.00254 0.00340 0.00086 0.01629 D29 1.64555 -0.00712 -0.00272 -0.00424 -0.00693 1.63862 D30 -1.85534 -0.00129 -0.00013 -0.00114 -0.00126 -1.85660 D31 -2.22581 0.01035 -0.00197 -0.00219 -0.00417 -2.22998 D32 1.26240 0.00816 -0.00111 0.00087 -0.00024 1.26216 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.027933 0.001800 NO RMS Displacement 0.008641 0.001200 NO Predicted change in Energy=-4.524333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442367 -0.280139 -0.669102 2 6 0 -0.144215 0.017618 -1.350859 3 1 0 -2.298568 -0.579472 -1.285179 4 1 0 0.528342 -0.808823 -1.021767 5 1 0 -0.237902 -0.080989 -2.463736 6 1 0 0.024291 1.102980 -1.150659 7 6 0 -1.498567 -0.173179 0.665236 8 1 0 -2.406890 -0.369583 1.247214 9 6 0 -0.259696 0.242875 1.395060 10 1 0 -0.434199 0.294684 2.501397 11 1 0 0.443823 -0.608869 1.231420 12 1 0 -0.090534 1.291263 1.055001 13 6 0 1.771361 0.767306 0.731899 14 6 0 1.849021 0.563848 -0.596774 15 1 0 1.673424 1.781833 1.152201 16 1 0 2.146116 0.026393 1.455883 17 1 0 1.826827 1.395918 -1.316528 18 1 0 2.279662 -0.364415 -1.005742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496212 0.000000 3 H 1.096463 2.236530 0.000000 4 H 2.070645 1.115186 2.848405 0.000000 5 H 2.170509 1.121159 2.425660 1.787777 0.000000 6 H 2.072680 1.116461 2.871309 1.981330 1.787372 7 C 1.339798 2.436250 2.146904 2.712634 3.374647 8 H 2.147225 3.466931 2.543384 3.735879 4.308010 9 C 2.435779 2.757562 3.466546 2.751022 3.872424 10 H 3.376224 3.873078 4.310241 3.815350 4.983193 11 H 2.697733 2.721478 3.722210 2.263621 3.794416 12 H 2.696163 2.722723 3.721762 3.017671 3.779724 13 C 3.658961 2.927345 4.737799 2.665450 3.868957 14 C 3.398644 2.200000 4.357015 1.951675 2.873432 15 H 4.156565 3.561120 5.224300 3.570553 4.494249 16 H 4.181714 3.622636 5.256968 3.074659 4.588953 17 H 3.730410 2.405389 4.574061 2.575623 2.785758 18 H 3.738172 2.477949 4.591789 1.806897 2.923047 6 7 8 9 10 6 H 0.000000 7 C 2.691682 0.000000 8 H 3.718720 1.096505 0.000000 9 C 2.702057 1.496846 2.237724 0.000000 10 H 3.768430 2.173307 2.430172 1.121212 0.000000 11 H 2.963231 2.069606 2.860782 1.116774 1.788901 12 H 2.216658 2.068590 2.856722 1.115066 1.789786 13 C 2.590165 3.403144 4.360717 2.200000 2.866878 14 C 1.981689 3.652701 4.731212 2.918409 3.858005 15 H 2.912670 3.757757 4.613738 2.482806 2.911017 16 H 3.529198 3.734791 4.574954 2.416297 2.796981 17 H 1.833702 4.177045 5.254915 3.610512 4.571817 18 H 2.694614 4.135668 5.199962 3.546969 4.483244 11 12 13 14 15 11 H 0.000000 12 H 1.981707 0.000000 13 C 1.976294 1.961015 0.000000 14 C 2.586917 2.649409 1.346402 0.000000 15 H 2.689545 1.833482 1.102502 2.138512 0.000000 16 H 1.830776 2.600616 1.101611 2.142551 1.843158 17 H 3.524758 3.051455 2.143429 1.100400 2.503415 18 H 2.904300 3.550460 2.135079 1.101989 3.103325 16 17 18 16 H 0.000000 17 H 3.108667 0.000000 18 H 2.496030 1.844023 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.638275 0.663810 0.003828 2 6 0 -0.323970 1.378583 0.022580 3 1 0 -2.557333 1.261764 -0.000065 4 1 0 0.115773 1.159574 -0.978569 5 1 0 -0.466526 2.489862 0.064220 6 1 0 0.128086 1.088893 1.001462 7 6 0 -1.632885 -0.675868 -0.013306 8 1 0 -2.546897 -1.281472 -0.025532 9 6 0 -0.311360 -1.378783 -0.007783 10 1 0 -0.439954 -2.492474 -0.024311 11 1 0 0.139964 -1.103880 -0.991612 12 1 0 0.118857 -1.127716 0.989840 13 6 0 1.769874 -0.667133 0.037167 14 6 0 1.760000 0.676753 -0.044525 15 1 0 1.951516 -1.182385 0.994784 16 1 0 1.954109 -1.301337 -0.844530 17 1 0 1.939889 1.315774 0.833069 18 1 0 1.922210 1.189226 -1.006522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9651920 2.8458796 1.9108730 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6294479347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121317288565 A.U. after 10 cycles Convg = 0.8726D-08 -V/T = 1.0053 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 0.000502435 -0.000234732 -0.000304738 2 6 -0.076587803 -0.020666979 -0.028836378 3 1 -0.000041237 0.000099700 -0.000083463 4 1 -0.000020872 -0.000556697 0.000223961 5 1 -0.000002227 -0.000122346 -0.000093800 6 1 -0.000096468 0.000137185 0.000094049 7 6 0.000347080 0.000762313 0.000650233 8 1 0.000112940 -0.000151984 0.000061316 9 6 -0.077538836 -0.021074955 0.025156008 10 1 -0.000128173 0.000097565 -0.000240144 11 1 -0.000142547 0.000009442 -0.000050099 12 1 0.000657236 0.000842636 0.000065280 13 6 0.077271706 0.019977732 -0.024671211 14 6 0.075834096 0.020749096 0.028677399 15 1 -0.000819406 -0.000486799 -0.000209081 16 1 0.000086468 0.000125597 0.000074756 17 1 0.000405799 0.000517680 -0.000400737 18 1 0.000159807 -0.000024453 -0.000113354 ------------------------------------------------------------------- Cartesian Forces: Max 0.077538836 RMS 0.022852545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070816186 RMS 0.012088804 Search for a local minimum. Step number 12 out of a maximum of 90 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 8 9 10 11 12 DE= -4.69D-05 DEPred=-4.52D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 4.75D-02 DXNew= 4.0363D+00 1.4264D-01 Trust test= 1.04D+00 RLast= 4.75D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00473 0.00520 0.01340 0.01490 0.01771 Eigenvalues --- 0.02010 0.02333 0.02743 0.02937 0.04209 Eigenvalues --- 0.05649 0.06089 0.07297 0.07583 0.08048 Eigenvalues --- 0.09275 0.10113 0.10442 0.12000 0.12588 Eigenvalues --- 0.12988 0.14646 0.15088 0.15362 0.15778 Eigenvalues --- 0.16085 0.16321 0.16579 0.17793 0.21700 Eigenvalues --- 0.24208 0.29409 0.31673 0.32061 0.32543 Eigenvalues --- 0.33913 0.37196 0.37221 0.38912 0.39637 Eigenvalues --- 0.41062 0.45607 0.48680 0.50443 0.56393 Eigenvalues --- 0.769011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.76858967D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04727 -0.00598 -0.04129 Iteration 1 RMS(Cart)= 0.00421749 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82743 0.00109 0.00033 -0.00065 -0.00032 2.82711 R2 2.07202 0.00005 -0.00009 -0.00021 -0.00030 2.07171 R3 2.53185 0.00344 -0.00024 0.00108 0.00084 2.53269 R4 2.10740 0.00588 0.00009 0.00056 0.00064 2.10803 R5 2.11868 0.00010 -0.00003 0.00014 0.00011 2.11880 R6 2.10980 0.00014 0.00004 0.00002 0.00006 2.10987 R7 4.15740 0.07082 0.00000 0.00000 0.00000 4.15740 R8 4.86722 0.00883 0.00087 0.00022 0.00109 4.86831 R9 2.07209 -0.00003 -0.00003 -0.00020 -0.00023 2.07186 R10 2.82863 0.00072 0.00020 -0.00199 -0.00179 2.82683 R11 2.11878 -0.00021 -0.00001 -0.00096 -0.00097 2.11782 R12 2.11040 -0.00009 -0.00002 -0.00045 -0.00047 2.10993 R13 2.10717 0.00685 0.00006 0.00172 0.00177 2.10894 R14 4.15740 0.06851 0.00000 0.00000 0.00000 4.15740 R15 3.46478 0.01362 -0.00039 -0.00735 -0.00776 3.45702 R16 2.54433 -0.00259 0.00000 0.00105 0.00106 2.54539 R17 2.08343 -0.00208 -0.00014 -0.00112 -0.00126 2.08217 R18 2.08174 -0.00001 -0.00001 0.00007 0.00006 2.08180 R19 2.07945 -0.00069 0.00006 0.00081 0.00088 2.08033 R20 2.08246 0.00013 -0.00009 0.00039 0.00030 2.08276 A1 2.06669 -0.00165 0.00025 -0.00009 0.00016 2.06685 A2 2.06497 0.00322 -0.00032 -0.00047 -0.00080 2.06417 A3 2.15152 -0.00156 0.00008 0.00058 0.00065 2.15217 A4 1.81451 0.00702 0.00013 -0.00118 -0.00106 1.81345 A5 1.94152 0.00023 -0.00004 0.00037 0.00033 1.94185 A6 1.81595 -0.00408 -0.00008 -0.00096 -0.00104 1.81492 A7 1.85265 -0.00117 0.00010 0.00032 0.00042 1.85307 A8 2.18523 -0.00243 -0.00001 0.00046 0.00046 2.18569 A9 1.85054 0.00066 -0.00010 0.00096 0.00085 1.85139 A10 1.19814 0.01260 -0.00054 -0.00034 -0.00088 1.19726 A11 2.15202 -0.00154 0.00003 0.00054 0.00056 2.15258 A12 2.06356 0.00320 -0.00029 -0.00054 -0.00085 2.06271 A13 2.06760 -0.00166 0.00026 0.00003 0.00030 2.06789 A14 1.94457 0.00011 0.00024 -0.00036 -0.00012 1.94446 A15 1.81105 -0.00294 -0.00035 -0.00018 -0.00052 1.81053 A16 1.81131 0.00508 -0.00019 -0.00204 -0.00225 1.80906 A17 1.85237 0.00048 0.00020 0.00202 0.00222 1.85459 A18 1.85572 0.00029 0.00014 -0.00068 -0.00053 1.85519 A19 2.18563 -0.00285 -0.00002 0.00101 0.00099 2.18662 A20 1.96205 0.01645 -0.00002 0.00104 0.00100 1.96305 A21 2.11810 0.00496 -0.00014 -0.00021 -0.00036 2.11774 A22 2.12621 -0.00115 0.00008 0.00168 0.00175 2.12796 A23 1.98077 -0.00165 -0.00027 -0.00108 -0.00135 1.97942 A24 2.12945 0.00452 0.00029 0.00219 0.00247 2.13192 A25 2.11304 -0.00008 -0.00018 -0.00116 -0.00134 2.11170 A26 1.98459 -0.00352 -0.00001 -0.00166 -0.00167 1.98292 A27 1.38884 0.01203 0.00051 0.00430 0.00480 1.39363 A28 0.77852 0.02025 0.00056 -0.00058 -0.00004 0.77848 D1 -1.95460 -0.00271 0.00160 -0.00722 -0.00562 -1.96022 D2 0.03224 -0.00021 0.00176 -0.00732 -0.00555 0.02669 D3 2.01740 -0.00152 0.00158 -0.00655 -0.00497 2.01243 D4 1.18196 -0.00075 0.00111 -0.00274 -0.00164 1.18032 D5 -3.11438 0.00175 0.00127 -0.00284 -0.00157 -3.11596 D6 -1.12923 0.00044 0.00109 -0.00208 -0.00099 -1.13022 D7 3.13919 -0.00357 -0.00010 0.00173 0.00163 3.14082 D8 0.00371 -0.00458 0.00054 -0.00507 -0.00453 -0.00082 D9 -0.00770 -0.00151 -0.00063 0.00644 0.00581 -0.00189 D10 3.14001 -0.00252 0.00002 -0.00036 -0.00035 3.13966 D11 -2.54512 0.00344 -0.00144 -0.00054 -0.00199 -2.54711 D12 1.68853 0.00049 -0.00149 -0.00056 -0.00205 1.68648 D13 -0.47194 0.00273 -0.00143 -0.00269 -0.00412 -0.47606 D14 2.45622 -0.00073 -0.00175 0.00319 0.00144 2.45766 D15 -3.14081 0.00043 0.00015 0.00735 0.00751 -3.13330 D16 -1.15479 -0.00054 0.00031 0.00944 0.00975 -1.14504 D17 1.15233 -0.00269 -0.00002 0.00940 0.00938 1.16171 D18 0.00660 -0.00053 0.00076 0.00089 0.00165 0.00825 D19 1.99262 -0.00150 0.00092 0.00297 0.00389 1.99651 D20 -1.98345 -0.00365 0.00059 0.00293 0.00352 -1.97993 D21 -2.68450 0.00266 0.00034 0.00063 0.00098 -2.68352 D22 1.54585 0.00009 0.00010 0.00226 0.00236 1.54821 D23 -0.62088 0.00144 -0.00033 -0.00086 -0.00119 -0.62208 D24 0.74806 0.00041 -0.00097 -0.00637 -0.00735 0.74071 D25 0.00907 0.00505 -0.00016 0.00448 0.00432 0.01339 D26 2.77479 0.00729 0.00013 0.00211 0.00224 2.77702 D27 -2.74943 -0.00145 0.00099 0.00347 0.00446 -2.74497 D28 0.01629 0.00079 0.00128 0.00110 0.00237 0.01866 D29 1.63862 -0.00641 0.00100 0.00012 0.00112 1.63973 D30 -1.85660 -0.00046 0.00000 0.00161 0.00161 -1.85499 D31 -2.22998 0.01091 0.00076 0.00161 0.00237 -2.22761 D32 1.26216 0.00829 0.00053 0.00380 0.00433 1.26649 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.016304 0.001800 NO RMS Displacement 0.004219 0.001200 NO Predicted change in Energy=-1.142539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443019 -0.278988 -0.668940 2 6 0 -0.144019 0.016938 -1.349508 3 1 0 -2.299757 -0.574670 -1.285749 4 1 0 0.527360 -0.809372 -1.016560 5 1 0 -0.235761 -0.084398 -2.462362 6 1 0 0.023585 1.102727 -1.150689 7 6 0 -1.499621 -0.170101 0.665674 8 1 0 -2.407514 -0.366214 1.248189 9 6 0 -0.259227 0.239991 1.394337 10 1 0 -0.431294 0.286735 2.500763 11 1 0 0.442683 -0.611199 1.222793 12 1 0 -0.091971 1.291126 1.058773 13 6 0 1.770872 0.768667 0.731614 14 6 0 1.849749 0.563884 -0.597350 15 1 0 1.667747 1.782735 1.150034 16 1 0 2.148930 0.031771 1.458023 17 1 0 1.827585 1.393799 -1.320296 18 1 0 2.283600 -0.364186 -1.003786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496044 0.000000 3 H 1.096303 2.236352 0.000000 4 H 2.069914 1.115523 2.849586 0.000000 5 H 2.170646 1.121219 2.425874 1.788375 0.000000 6 H 2.071749 1.116493 2.868766 1.981893 1.788019 7 C 1.340244 2.435898 2.147544 2.710578 3.374804 8 H 2.147845 3.466733 2.544780 3.733491 4.308610 9 C 2.434710 2.755306 3.465587 2.744504 3.870389 10 H 3.375003 3.870388 4.309390 3.806839 4.980822 11 H 2.691633 2.712103 3.716866 2.249698 3.783936 12 H 2.697328 2.725084 3.721867 3.017063 3.783007 13 C 3.658993 2.926256 4.737545 2.663201 3.867271 14 C 3.399688 2.200000 4.357591 1.951994 2.871915 15 H 4.151655 3.556437 5.218380 3.565618 4.489871 16 H 4.186006 3.624922 5.261832 3.075804 4.590171 17 H 3.730863 2.404958 4.572857 2.576199 2.783304 18 H 3.742603 2.481554 4.596843 1.811831 2.924536 6 7 8 9 10 6 H 0.000000 7 C 2.690618 0.000000 8 H 3.717881 1.096381 0.000000 9 C 2.702120 1.495896 2.236958 0.000000 10 H 3.769066 2.171998 2.429142 1.120701 0.000000 11 H 2.957465 2.068210 2.860818 1.116525 1.789784 12 H 2.220489 2.066686 2.853838 1.116003 1.789770 13 C 2.589918 3.403199 4.360471 2.200000 2.865603 14 C 1.982778 3.654072 4.732376 2.918819 3.857236 15 H 2.908438 3.752386 4.608185 2.480519 2.910061 16 H 3.531206 3.739051 4.578603 2.417981 2.794614 17 H 1.835186 4.178536 5.256503 3.613211 4.574780 18 H 2.698348 4.139750 5.203647 3.547111 4.480648 11 12 13 14 15 11 H 0.000000 12 H 1.982825 0.000000 13 C 1.977213 1.962188 0.000000 14 C 2.583326 2.653658 1.346961 0.000000 15 H 2.690167 1.829376 1.101836 2.138241 0.000000 16 H 1.838484 2.601349 1.101641 2.144110 1.841811 17 H 3.522112 3.058629 2.145773 1.100864 2.505863 18 H 2.899594 3.554933 2.134915 1.102149 3.102819 16 17 18 16 H 0.000000 17 H 3.110858 0.000000 18 H 2.497082 1.843540 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.637910 0.665218 0.004051 2 6 0 -0.322530 1.377699 0.021247 3 1 0 -2.555943 1.264464 0.003403 4 1 0 0.116439 1.154257 -0.979638 5 1 0 -0.462828 2.489444 0.059599 6 1 0 0.127994 1.088932 1.001144 7 6 0 -1.633734 -0.674934 -0.011038 8 1 0 -2.547844 -1.280160 -0.023518 9 6 0 -0.313037 -1.377404 -0.010851 10 1 0 -0.441715 -2.490475 -0.032845 11 1 0 0.137430 -1.095305 -0.992751 12 1 0 0.115955 -1.131495 0.989628 13 6 0 1.769087 -0.668709 0.039278 14 6 0 1.761422 0.675647 -0.044093 15 1 0 1.944603 -1.182397 0.998112 16 1 0 1.957385 -1.305794 -0.839516 17 1 0 1.940941 1.317937 0.831771 18 1 0 1.927795 1.185492 -1.006958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9692018 2.8450163 1.9110895 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6366890266 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121305606412 A.U. after 10 cycles Convg = 0.2947D-08 -V/T = 1.0053 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 0.000167086 0.000160097 0.000174929 2 6 -0.076326880 -0.020873688 -0.028818728 3 1 -0.000103802 -0.000003628 -0.000072644 4 1 0.000086865 -0.000360873 0.000095212 5 1 0.000031017 -0.000091964 -0.000005085 6 1 0.000021387 0.000126433 0.000078853 7 6 -0.000079269 -0.000148112 -0.000207194 8 1 -0.000034426 -0.000015679 0.000020005 9 6 -0.077135533 -0.020179757 0.025053631 10 1 -0.000022763 0.000036992 0.000073416 11 1 0.000235980 0.000007614 0.000099594 12 1 0.000723526 0.000365294 0.000204940 13 6 0.077156887 0.019990109 -0.025458650 14 6 0.075925981 0.020750328 0.029081988 15 1 -0.000681345 0.000004142 -0.000101923 16 1 -0.000181577 -0.000066866 -0.000108627 17 1 0.000255935 0.000333909 0.000007636 18 1 -0.000039069 -0.000034352 -0.000117352 ------------------------------------------------------------------- Cartesian Forces: Max 0.077156887 RMS 0.022820023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070655124 RMS 0.012038137 Search for a local minimum. Step number 13 out of a maximum of 90 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 8 9 10 11 12 13 DE= -1.17D-05 DEPred=-1.14D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 4.0363D+00 8.0390D-02 Trust test= 1.02D+00 RLast= 2.68D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00466 0.00528 0.01348 0.01441 0.01631 Eigenvalues --- 0.02054 0.02346 0.02829 0.03036 0.04159 Eigenvalues --- 0.05577 0.06026 0.07258 0.07592 0.07754 Eigenvalues --- 0.09042 0.09830 0.10423 0.10875 0.12091 Eigenvalues --- 0.13670 0.14588 0.14924 0.15343 0.15827 Eigenvalues --- 0.16005 0.16362 0.16411 0.19423 0.23736 Eigenvalues --- 0.24238 0.29513 0.31670 0.32105 0.32611 Eigenvalues --- 0.34215 0.37192 0.37422 0.38677 0.39845 Eigenvalues --- 0.40224 0.46552 0.48895 0.51363 0.56317 Eigenvalues --- 0.771321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.69332029D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04646 0.01783 -0.05874 -0.00555 Iteration 1 RMS(Cart)= 0.00182946 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82711 0.00136 0.00011 -0.00020 -0.00009 2.82702 R2 2.07171 0.00012 -0.00007 0.00015 0.00008 2.07179 R3 2.53269 0.00300 0.00005 -0.00007 -0.00002 2.53267 R4 2.10803 0.00572 0.00007 0.00054 0.00061 2.10864 R5 2.11880 0.00001 0.00004 0.00000 0.00003 2.11883 R6 2.10987 0.00014 0.00005 0.00024 0.00029 2.11016 R7 4.15740 0.07066 0.00000 0.00000 0.00000 4.15740 R8 4.86831 0.00875 -0.00009 0.00332 0.00322 4.87153 R9 2.07186 0.00004 -0.00003 0.00001 -0.00002 2.07184 R10 2.82683 0.00167 0.00024 0.00048 0.00072 2.82755 R11 2.11782 0.00008 -0.00005 -0.00003 -0.00008 2.11773 R12 2.10993 0.00013 -0.00004 0.00001 -0.00003 2.10990 R13 2.10894 0.00652 0.00018 0.00079 0.00097 2.10991 R14 4.15740 0.06810 0.00000 0.00000 0.00000 4.15740 R15 3.45702 0.01379 -0.00091 -0.00468 -0.00561 3.45141 R16 2.54539 -0.00341 -0.00006 -0.00053 -0.00059 2.54479 R17 2.08217 -0.00157 -0.00021 -0.00026 -0.00046 2.08171 R18 2.08180 -0.00009 -0.00002 -0.00020 -0.00022 2.08158 R19 2.08033 -0.00102 0.00008 0.00010 0.00019 2.08052 R20 2.08276 0.00006 -0.00006 0.00029 0.00023 2.08299 A1 2.06685 -0.00157 0.00008 -0.00011 -0.00003 2.06682 A2 2.06417 0.00314 -0.00016 0.00027 0.00010 2.06427 A3 2.15217 -0.00157 0.00008 -0.00016 -0.00007 2.15210 A4 1.81345 0.00706 -0.00007 0.00004 -0.00004 1.81341 A5 1.94185 0.00028 0.00002 0.00034 0.00036 1.94220 A6 1.81492 -0.00402 -0.00005 -0.00041 -0.00045 1.81447 A7 1.85307 -0.00122 0.00014 -0.00031 -0.00017 1.85290 A8 2.18569 -0.00249 -0.00010 -0.00042 -0.00052 2.18517 A9 1.85139 0.00065 0.00006 0.00083 0.00089 1.85227 A10 1.19726 0.01279 -0.00046 0.00011 -0.00036 1.19690 A11 2.15258 -0.00159 -0.00001 -0.00028 -0.00029 2.15229 A12 2.06271 0.00317 -0.00010 0.00038 0.00026 2.06297 A13 2.06789 -0.00158 0.00011 -0.00009 0.00002 2.06792 A14 1.94446 0.00024 0.00010 -0.00023 -0.00013 1.94433 A15 1.81053 -0.00276 -0.00015 0.00090 0.00075 1.81128 A16 1.80906 0.00523 -0.00019 0.00004 -0.00016 1.80891 A17 1.85459 0.00035 0.00028 0.00017 0.00045 1.85504 A18 1.85519 0.00032 -0.00002 -0.00081 -0.00083 1.85437 A19 2.18662 -0.00315 -0.00002 -0.00006 -0.00008 2.18654 A20 1.96305 0.01634 0.00013 0.00110 0.00122 1.96427 A21 2.11774 0.00500 -0.00010 0.00009 -0.00001 2.11773 A22 2.12796 -0.00138 0.00026 0.00000 0.00026 2.12822 A23 1.97942 -0.00142 -0.00010 0.00037 0.00027 1.97969 A24 2.13192 0.00427 0.00026 0.00020 0.00046 2.13239 A25 2.11170 0.00005 -0.00021 0.00051 0.00029 2.11200 A26 1.98292 -0.00335 -0.00013 -0.00077 -0.00090 1.98203 A27 1.39363 0.01182 0.00068 0.00185 0.00252 1.39615 A28 0.77848 0.02003 0.00046 -0.00135 -0.00090 0.77758 D1 -1.96022 -0.00264 -0.00062 -0.00199 -0.00261 -1.96283 D2 0.02669 -0.00016 -0.00049 -0.00218 -0.00267 0.02402 D3 2.01243 -0.00144 -0.00044 -0.00129 -0.00172 2.01070 D4 1.18032 -0.00072 -0.00046 -0.00304 -0.00350 1.17682 D5 -3.11596 0.00176 -0.00033 -0.00323 -0.00356 -3.11952 D6 -1.13022 0.00048 -0.00028 -0.00233 -0.00261 -1.13283 D7 3.14082 -0.00361 -0.00019 0.00188 0.00169 -3.14068 D8 -0.00082 -0.00441 0.00046 0.00179 0.00225 0.00143 D9 -0.00189 -0.00159 -0.00002 0.00078 0.00076 -0.00113 D10 3.13966 -0.00239 0.00062 0.00069 0.00131 3.14097 D11 -2.54711 0.00350 -0.00020 0.00024 0.00004 -2.54706 D12 1.68648 0.00049 -0.00025 -0.00002 -0.00027 1.68621 D13 -0.47606 0.00286 -0.00040 -0.00057 -0.00097 -0.47703 D14 2.45766 -0.00064 -0.00018 0.00047 0.00029 2.45795 D15 -3.13330 0.00035 0.00048 -0.00053 -0.00006 -3.13336 D16 -1.14504 -0.00062 0.00076 0.00004 0.00081 -1.14423 D17 1.16171 -0.00294 0.00055 0.00049 0.00104 1.16275 D18 0.00825 -0.00041 0.00109 -0.00062 0.00047 0.00872 D19 1.99651 -0.00138 0.00138 -0.00005 0.00133 1.99785 D20 -1.97993 -0.00369 0.00117 0.00040 0.00157 -1.97836 D21 -2.68352 0.00279 0.00019 0.00248 0.00267 -2.68086 D22 1.54821 -0.00001 0.00016 0.00307 0.00323 1.55144 D23 -0.62208 0.00177 -0.00022 0.00372 0.00351 -0.61857 D24 0.74071 0.00059 -0.00124 -0.00228 -0.00353 0.73718 D25 0.01339 0.00502 0.00077 0.00235 0.00312 0.01651 D26 2.77702 0.00740 0.00049 0.00200 0.00249 2.77951 D27 -2.74497 -0.00169 0.00061 0.00080 0.00142 -2.74355 D28 0.01866 0.00070 0.00033 0.00045 0.00078 0.01945 D29 1.63973 -0.00630 -0.00022 0.00210 0.00189 1.64162 D30 -1.85499 -0.00027 0.00000 0.00346 0.00346 -1.85153 D31 -2.22761 0.01076 -0.00003 0.00035 0.00031 -2.22730 D32 1.26649 0.00800 0.00026 0.00044 0.00069 1.26717 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.007029 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-4.143324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443339 -0.277339 -0.669019 2 6 0 -0.143805 0.016444 -1.349389 3 1 0 -2.300677 -0.570951 -1.286057 4 1 0 0.526917 -0.810105 -1.014631 5 1 0 -0.234666 -0.086606 -2.462176 6 1 0 0.024614 1.102374 -1.151171 7 6 0 -1.499568 -0.170226 0.665742 8 1 0 -2.407609 -0.366578 1.247924 9 6 0 -0.258802 0.238815 1.395144 10 1 0 -0.430988 0.284041 2.501569 11 1 0 0.443885 -0.611415 1.222120 12 1 0 -0.092134 1.291249 1.061660 13 6 0 1.770187 0.769486 0.730618 14 6 0 1.850017 0.564075 -0.597875 15 1 0 1.664595 1.783363 1.148238 16 1 0 2.148121 0.033466 1.457802 17 1 0 1.829155 1.393414 -1.321670 18 1 0 2.284028 -0.364260 -1.003867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495994 0.000000 3 H 1.096345 2.236323 0.000000 4 H 2.070071 1.115847 2.850642 0.000000 5 H 2.170871 1.121235 2.426159 1.788531 0.000000 6 H 2.071464 1.116647 2.867959 1.982051 1.788752 7 C 1.340232 2.435917 2.147527 2.709195 3.375032 8 H 2.147662 3.466634 2.544457 3.731933 4.308702 9 C 2.435223 2.755927 3.466095 2.743101 3.871098 10 H 3.375296 3.870912 4.309623 3.805049 4.981434 11 H 2.692514 2.711503 3.718227 2.247094 3.782842 12 H 2.698420 2.727811 3.722529 3.018261 3.786320 13 C 3.658083 2.925212 4.736632 2.662089 3.866039 14 C 3.399887 2.200000 4.357768 1.952600 2.871394 15 H 4.148272 3.553935 5.214592 3.563480 4.487657 16 H 4.185516 3.624022 5.261738 3.074547 4.588934 17 H 3.731834 2.406115 4.573348 2.577904 2.783984 18 H 3.743386 2.481672 4.598029 1.812824 2.923623 6 7 8 9 10 6 H 0.000000 7 C 2.691434 0.000000 8 H 3.718762 1.096371 0.000000 9 C 2.703660 1.496277 2.237308 0.000000 10 H 3.770908 2.172207 2.429395 1.120656 0.000000 11 H 2.957257 2.069110 2.862103 1.116511 1.790037 12 H 2.223943 2.067252 2.853859 1.116516 1.789589 13 C 2.588236 3.402729 4.360301 2.200000 2.866548 14 C 1.981917 3.654537 4.732913 2.919766 3.858491 15 H 2.905265 3.749832 4.605977 2.479122 2.910488 16 H 3.529671 3.738246 4.578074 2.416479 2.793571 17 H 1.835794 4.180332 5.258380 3.615762 4.577784 18 H 2.697714 4.140149 5.204039 3.547525 4.481036 11 12 13 14 15 11 H 0.000000 12 H 1.983228 0.000000 13 C 1.976749 1.962159 0.000000 14 C 2.582898 2.656085 1.346647 0.000000 15 H 2.688968 1.826409 1.101591 2.137745 0.000000 16 H 1.837344 2.599556 1.101524 2.143879 1.841675 17 H 3.522666 3.063013 2.145844 1.100962 2.505910 18 H 2.898659 3.557141 2.134912 1.102271 3.102827 16 17 18 16 H 0.000000 17 H 3.110733 0.000000 18 H 2.497292 1.843183 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.637220 0.666517 0.005452 2 6 0 -0.321258 1.377869 0.020306 3 1 0 -2.554769 1.266580 0.006822 4 1 0 0.116880 1.152015 -0.980764 5 1 0 -0.460175 2.489876 0.056531 6 1 0 0.129803 1.089541 1.000260 7 6 0 -1.634324 -0.673608 -0.011162 8 1 0 -2.549179 -1.277688 -0.023687 9 6 0 -0.314145 -1.377860 -0.011973 10 1 0 -0.444314 -2.490689 -0.035157 11 1 0 0.137560 -1.094950 -0.993055 12 1 0 0.114859 -1.134326 0.989653 13 6 0 1.768011 -0.669426 0.040431 14 6 0 1.762295 0.674552 -0.044128 15 1 0 1.940607 -1.182363 0.999915 16 1 0 1.955895 -1.307724 -0.837424 17 1 0 1.943447 1.317832 0.830795 18 1 0 1.929232 1.183631 -1.007441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9682394 2.8453000 1.9110975 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6352411999 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121299653538 A.U. after 9 cycles Convg = 0.4756D-08 -V/T = 1.0053 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 0.000206076 0.000020822 0.000182492 2 6 -0.076145497 -0.020861515 -0.028695227 3 1 -0.000086310 -0.000003002 -0.000057110 4 1 -0.000007752 -0.000226868 0.000030295 5 1 0.000018589 -0.000038172 0.000049518 6 1 -0.000005132 0.000040337 -0.000000082 7 6 0.000168094 -0.000025990 -0.000075321 8 1 -0.000025432 0.000018428 0.000047260 9 6 -0.077360557 -0.020032528 0.024809880 10 1 -0.000022197 -0.000021123 0.000091692 11 1 0.000124311 -0.000009519 0.000116208 12 1 0.000603312 0.000038310 0.000249789 13 6 0.077056813 0.020055312 -0.025225259 14 6 0.076003403 0.020644427 0.028589568 15 1 -0.000527360 0.000200775 -0.000044722 16 1 -0.000092967 -0.000110798 -0.000053820 17 1 0.000158355 0.000308430 0.000057404 18 1 -0.000065749 0.000002674 -0.000072566 ------------------------------------------------------------------- Cartesian Forces: Max 0.077360557 RMS 0.022793650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070594544 RMS 0.012040071 Search for a local minimum. Step number 14 out of a maximum of 90 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 8 9 10 11 12 13 14 DE= -5.95D-06 DEPred=-4.14D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 4.0363D+00 4.2495D-02 Trust test= 1.44D+00 RLast= 1.42D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00427 0.00525 0.01325 0.01426 0.01573 Eigenvalues --- 0.02085 0.02339 0.02953 0.03097 0.03697 Eigenvalues --- 0.04605 0.05861 0.06893 0.07450 0.07704 Eigenvalues --- 0.08527 0.09582 0.10342 0.10540 0.12162 Eigenvalues --- 0.13508 0.14578 0.14861 0.15419 0.15584 Eigenvalues --- 0.16047 0.16346 0.16774 0.18791 0.22515 Eigenvalues --- 0.24315 0.29694 0.31911 0.32344 0.32696 Eigenvalues --- 0.36518 0.37190 0.37643 0.38879 0.39668 Eigenvalues --- 0.41031 0.46705 0.48766 0.50805 0.60555 Eigenvalues --- 0.782911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.69122247D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.18155 -1.04307 -0.19983 0.04077 0.02058 Iteration 1 RMS(Cart)= 0.00312806 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82702 0.00135 -0.00037 -0.00001 -0.00039 2.82663 R2 2.07179 0.00010 0.00013 0.00020 0.00033 2.07212 R3 2.53267 0.00298 0.00018 -0.00029 -0.00012 2.53255 R4 2.10864 0.00558 0.00075 0.00032 0.00106 2.10970 R5 2.11883 -0.00005 0.00004 -0.00020 -0.00015 2.11868 R6 2.11016 0.00004 0.00031 0.00026 0.00057 2.11072 R7 4.15740 0.07059 0.00000 0.00000 0.00000 4.15740 R8 4.87153 0.00869 0.00369 0.00514 0.00882 4.88036 R9 2.07184 0.00004 -0.00003 0.00011 0.00008 2.07192 R10 2.82755 0.00132 0.00030 -0.00104 -0.00074 2.82681 R11 2.11773 0.00009 -0.00023 0.00039 0.00016 2.11789 R12 2.10990 0.00007 -0.00007 0.00007 0.00000 2.10990 R13 2.10991 0.00626 0.00130 -0.00008 0.00121 2.11112 R14 4.15740 0.06818 0.00000 0.00000 0.00000 4.15740 R15 3.45141 0.01395 -0.00718 -0.00502 -0.01221 3.43921 R16 2.54479 -0.00304 -0.00048 0.00025 -0.00022 2.54457 R17 2.08171 -0.00146 -0.00056 0.00042 -0.00014 2.08156 R18 2.08158 0.00001 -0.00023 0.00013 -0.00011 2.08147 R19 2.08052 -0.00103 0.00029 0.00014 0.00043 2.08095 R20 2.08299 0.00000 0.00040 -0.00026 0.00013 2.08312 A1 2.06682 -0.00157 -0.00016 -0.00011 -0.00027 2.06655 A2 2.06427 0.00316 0.00022 0.00046 0.00067 2.06494 A3 2.15210 -0.00159 -0.00006 -0.00034 -0.00040 2.15170 A4 1.81341 0.00705 -0.00023 0.00011 -0.00012 1.81330 A5 1.94220 0.00028 0.00048 0.00018 0.00067 1.94287 A6 1.81447 -0.00402 -0.00065 -0.00011 -0.00076 1.81371 A7 1.85290 -0.00122 -0.00026 -0.00022 -0.00048 1.85241 A8 2.18517 -0.00244 -0.00047 -0.00006 -0.00053 2.18464 A9 1.85227 0.00061 0.00120 0.00013 0.00133 1.85360 A10 1.19690 0.01279 -0.00006 -0.00100 -0.00108 1.19581 A11 2.15229 -0.00157 -0.00025 -0.00010 -0.00034 2.15195 A12 2.06297 0.00320 0.00035 0.00064 0.00098 2.06395 A13 2.06792 -0.00163 -0.00010 -0.00054 -0.00064 2.06728 A14 1.94433 0.00019 -0.00033 -0.00075 -0.00108 1.94325 A15 1.81128 -0.00285 0.00103 0.00011 0.00115 1.81242 A16 1.80891 0.00531 -0.00036 0.00186 0.00150 1.81040 A17 1.85504 0.00033 0.00064 -0.00081 -0.00017 1.85487 A18 1.85437 0.00033 -0.00111 -0.00064 -0.00175 1.85262 A19 2.18654 -0.00309 0.00009 0.00017 0.00026 2.18680 A20 1.96427 0.01646 0.00153 0.00188 0.00339 1.96766 A21 2.11773 0.00497 0.00005 -0.00093 -0.00088 2.11685 A22 2.12822 -0.00136 0.00040 -0.00011 0.00029 2.12851 A23 1.97969 -0.00142 0.00027 0.00100 0.00126 1.98095 A24 2.13239 0.00428 0.00067 -0.00062 0.00005 2.13244 A25 2.11200 0.00003 0.00033 0.00092 0.00126 2.11325 A26 1.98203 -0.00333 -0.00125 -0.00018 -0.00143 1.98060 A27 1.39615 0.01173 0.00313 0.00138 0.00449 1.40064 A28 0.77758 0.02003 -0.00161 -0.00083 -0.00245 0.77513 D1 -1.96283 -0.00263 -0.00428 -0.00175 -0.00603 -1.96886 D2 0.02402 -0.00014 -0.00450 -0.00186 -0.00636 0.01766 D3 2.01070 -0.00147 -0.00324 -0.00169 -0.00493 2.00578 D4 1.17682 -0.00066 -0.00456 0.00169 -0.00287 1.17395 D5 -3.11952 0.00182 -0.00478 0.00158 -0.00320 -3.12272 D6 -1.13283 0.00050 -0.00352 0.00175 -0.00177 -1.13460 D7 -3.14068 -0.00366 0.00244 -0.00363 -0.00119 3.14132 D8 0.00143 -0.00446 0.00137 -0.00102 0.00035 0.00178 D9 -0.00113 -0.00159 0.00215 -0.00001 0.00214 0.00101 D10 3.14097 -0.00239 0.00108 0.00260 0.00368 -3.13853 D11 -2.54706 0.00352 0.00044 0.00142 0.00185 -2.54521 D12 1.68621 0.00052 0.00011 0.00125 0.00136 1.68757 D13 -0.47703 0.00291 -0.00099 0.00134 0.00034 -0.47668 D14 2.45795 -0.00061 0.00142 0.00029 0.00172 2.45967 D15 -3.13336 0.00040 0.00083 0.00168 0.00251 -3.13085 D16 -1.14423 -0.00066 0.00197 0.00047 0.00244 -1.14178 D17 1.16275 -0.00292 0.00246 0.00176 0.00421 1.16696 D18 0.00872 -0.00037 -0.00019 0.00417 0.00397 0.01269 D19 1.99785 -0.00143 0.00096 0.00296 0.00391 2.00176 D20 -1.97836 -0.00368 0.00144 0.00424 0.00568 -1.97268 D21 -2.68086 0.00274 0.00305 0.00219 0.00525 -2.67561 D22 1.55144 -0.00003 0.00407 0.00246 0.00653 1.55797 D23 -0.61857 0.00171 0.00422 0.00419 0.00841 -0.61016 D24 0.73718 0.00054 -0.00420 -0.00184 -0.00606 0.73112 D25 0.01651 0.00500 0.00398 0.00064 0.00462 0.02113 D26 2.77951 0.00741 0.00294 0.00101 0.00395 2.78346 D27 -2.74355 -0.00169 0.00162 0.00058 0.00220 -2.74135 D28 0.01945 0.00072 0.00058 0.00095 0.00153 0.02098 D29 1.64162 -0.00639 0.00215 0.00078 0.00294 1.64456 D30 -1.85153 -0.00036 0.00436 0.00065 0.00501 -1.84652 D31 -2.22730 0.01081 0.00047 -0.00034 0.00012 -2.22719 D32 1.26717 0.00803 0.00116 -0.00092 0.00023 1.26740 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011447 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-6.221257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442643 -0.276692 -0.668840 2 6 0 -0.143014 0.014282 -1.349785 3 1 0 -2.301643 -0.565745 -1.286028 4 1 0 0.527311 -0.812333 -1.012536 5 1 0 -0.233045 -0.091800 -2.462273 6 1 0 0.026101 1.100664 -1.152949 7 6 0 -1.498876 -0.169487 0.665850 8 1 0 -2.407906 -0.363078 1.247492 9 6 0 -0.258588 0.237342 1.396500 10 1 0 -0.432360 0.279711 2.502876 11 1 0 0.444763 -0.612142 1.222518 12 1 0 -0.091016 1.291791 1.067717 13 6 0 1.769047 0.769952 0.729397 14 6 0 1.850100 0.565559 -0.599058 15 1 0 1.659474 1.783501 1.146587 16 1 0 2.147405 0.034212 1.456558 17 1 0 1.830615 1.395621 -1.322407 18 1 0 2.284207 -0.362111 -1.006657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495790 0.000000 3 H 1.096518 2.236107 0.000000 4 H 2.070207 1.116407 2.852820 0.000000 5 H 2.171109 1.121155 2.426370 1.788588 0.000000 6 H 2.070913 1.116947 2.865837 1.982545 1.789820 7 C 1.340169 2.436169 2.147390 2.708443 3.375429 8 H 2.147446 3.466697 2.543833 3.731629 4.308824 9 C 2.435538 2.757752 3.466263 2.742792 3.872869 10 H 3.374914 3.872619 4.308690 3.804162 4.983017 11 H 2.692966 2.711943 3.719906 2.245519 3.782574 12 H 2.702344 2.734786 3.725242 3.022767 3.794118 13 C 3.655883 2.924041 4.734611 2.660801 3.864938 14 C 3.399472 2.200000 4.357607 1.954308 2.871095 15 H 4.142862 3.551194 5.208361 3.561174 4.485784 16 H 4.183590 3.622428 5.260775 3.072095 4.586901 17 H 3.733363 2.409161 4.574258 2.582573 2.787545 18 H 3.743105 2.480083 4.598863 1.813676 2.920351 6 7 8 9 10 6 H 0.000000 7 C 2.692001 0.000000 8 H 3.718743 1.096412 0.000000 9 C 2.706669 1.495886 2.236577 0.000000 10 H 3.774812 2.171152 2.427334 1.120741 0.000000 11 H 2.958348 2.069676 2.863630 1.116510 1.789990 12 H 2.231951 2.068550 2.852874 1.117157 1.788995 13 C 2.586591 3.400868 4.358797 2.200000 2.869104 14 C 1.979925 3.654576 4.733152 2.921736 3.861778 15 H 2.902075 3.744389 4.600170 2.476293 2.911473 16 H 3.527999 3.736587 4.577380 2.415299 2.794680 17 H 1.836296 4.181894 5.259512 3.619231 4.582478 18 H 2.694467 4.140785 5.205489 3.549692 4.484249 11 12 13 14 15 11 H 0.000000 12 H 1.983931 0.000000 13 C 1.976633 1.961278 0.000000 14 C 2.584587 2.659602 1.346528 0.000000 15 H 2.687079 1.819949 1.101515 2.137054 0.000000 16 H 1.836175 2.596773 1.101468 2.143893 1.842328 17 H 3.525385 3.068573 2.145962 1.101189 2.505129 18 H 2.900912 3.560914 2.135612 1.102342 3.103289 16 17 18 16 H 0.000000 17 H 3.110698 0.000000 18 H 2.498643 1.842571 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635423 0.668818 0.006325 2 6 0 -0.318969 1.378881 0.018411 3 1 0 -2.552417 1.270012 0.012779 4 1 0 0.118283 1.150004 -0.982984 5 1 0 -0.456075 2.491123 0.051695 6 1 0 0.132556 1.091022 0.998631 7 6 0 -1.634669 -0.671246 -0.010424 8 1 0 -2.550741 -1.273610 -0.019936 9 6 0 -0.316641 -1.378683 -0.013711 10 1 0 -0.450885 -2.491059 -0.039395 11 1 0 0.136168 -1.095416 -0.994180 12 1 0 0.114420 -1.140834 0.989112 13 6 0 1.765811 -0.671289 0.040932 14 6 0 1.763693 0.672635 -0.042736 15 1 0 1.933809 -1.184394 1.001055 16 1 0 1.952998 -1.309722 -0.836905 17 1 0 1.947557 1.315024 0.832562 18 1 0 1.931519 1.183154 -1.005214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9642648 2.8469593 1.9112648 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6320866251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121292133809 A.U. after 9 cycles Convg = 0.8255D-08 -V/T = 1.0053 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 -0.000025050 0.000132665 0.000025017 2 6 -0.075719972 -0.021052345 -0.028369962 3 1 0.000010048 -0.000102602 0.000005446 4 1 -0.000154320 0.000020733 -0.000064016 5 1 -0.000016228 0.000042069 0.000062895 6 1 -0.000046927 -0.000136560 -0.000128645 7 6 0.000062240 0.000034624 -0.000159383 8 1 -0.000042602 -0.000020834 0.000036320 9 6 -0.077196163 -0.019753757 0.024949675 10 1 0.000034946 -0.000065946 0.000136796 11 1 0.000077976 0.000008035 0.000106224 12 1 0.000315560 -0.000423574 0.000231105 13 6 0.076972412 0.020139937 -0.025296920 14 6 0.076001203 0.020693900 0.028286294 15 1 -0.000190922 0.000298405 0.000024366 16 1 -0.000044213 -0.000083171 -0.000040583 17 1 0.000000308 0.000233388 0.000158069 18 1 -0.000038296 0.000035032 0.000037301 ------------------------------------------------------------------- Cartesian Forces: Max 0.077196163 RMS 0.022742147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070557265 RMS 0.012042545 Search for a local minimum. Step number 15 out of a maximum of 90 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 8 9 10 11 12 13 14 15 DE= -7.52D-06 DEPred=-6.22D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 4.0363D+00 8.4254D-02 Trust test= 1.21D+00 RLast= 2.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00413 0.00529 0.01174 0.01508 0.01672 Eigenvalues --- 0.02065 0.02370 0.02916 0.03006 0.03269 Eigenvalues --- 0.04438 0.05878 0.06625 0.07402 0.07799 Eigenvalues --- 0.08531 0.09697 0.10351 0.10548 0.12117 Eigenvalues --- 0.13501 0.14603 0.14855 0.15340 0.15561 Eigenvalues --- 0.16031 0.16296 0.16717 0.18709 0.22354 Eigenvalues --- 0.24329 0.29704 0.31798 0.32462 0.32746 Eigenvalues --- 0.35871 0.37184 0.37449 0.39051 0.39707 Eigenvalues --- 0.42933 0.47195 0.48502 0.50699 0.61045 Eigenvalues --- 0.789181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.68262104D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21728 0.11697 -0.39965 -0.00475 0.07016 Iteration 1 RMS(Cart)= 0.00250259 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82663 0.00140 -0.00019 -0.00027 -0.00046 2.82617 R2 2.07212 0.00002 0.00017 -0.00002 0.00015 2.07227 R3 2.53255 0.00301 -0.00014 0.00017 0.00002 2.53258 R4 2.10970 0.00532 0.00035 -0.00017 0.00018 2.10988 R5 2.11868 -0.00007 -0.00007 -0.00012 -0.00019 2.11849 R6 2.11072 -0.00016 0.00017 -0.00037 -0.00020 2.11052 R7 4.15740 0.07056 0.00000 0.00000 0.00000 4.15740 R8 4.88036 0.00857 0.00323 0.00426 0.00748 4.88784 R9 2.07192 0.00006 0.00004 0.00011 0.00015 2.07207 R10 2.82681 0.00151 -0.00017 0.00026 0.00009 2.82690 R11 2.11789 0.00013 0.00007 0.00038 0.00045 2.11835 R12 2.10990 0.00003 0.00004 -0.00008 -0.00004 2.10986 R13 2.11112 0.00594 0.00036 -0.00088 -0.00053 2.11059 R14 4.15740 0.06825 0.00000 0.00000 0.00000 4.15740 R15 3.43921 0.01424 -0.00341 -0.00217 -0.00559 3.43361 R16 2.54457 -0.00300 -0.00018 0.00010 -0.00008 2.54449 R17 2.08156 -0.00145 0.00006 0.00010 0.00016 2.08172 R18 2.08147 0.00001 -0.00007 0.00004 -0.00003 2.08144 R19 2.08095 -0.00110 0.00006 0.00014 0.00020 2.08115 R20 2.08312 -0.00006 0.00016 -0.00030 -0.00014 2.08299 A1 2.06655 -0.00155 -0.00012 0.00006 -0.00007 2.06649 A2 2.06494 0.00310 0.00033 -0.00008 0.00024 2.06518 A3 2.15170 -0.00156 -0.00020 0.00002 -0.00018 2.15152 A4 1.81330 0.00708 0.00008 0.00007 0.00014 1.81344 A5 1.94287 0.00022 0.00023 -0.00026 -0.00002 1.94284 A6 1.81371 -0.00399 -0.00026 -0.00003 -0.00029 1.81342 A7 1.85241 -0.00121 -0.00032 -0.00001 -0.00033 1.85208 A8 2.18464 -0.00240 -0.00018 0.00061 0.00043 2.18508 A9 1.85360 0.00055 0.00049 -0.00044 0.00005 1.85366 A10 1.19581 0.01274 0.00012 -0.00111 -0.00101 1.19481 A11 2.15195 -0.00160 -0.00016 -0.00015 -0.00031 2.15164 A12 2.06395 0.00319 0.00039 0.00043 0.00082 2.06477 A13 2.06728 -0.00159 -0.00023 -0.00028 -0.00050 2.06678 A14 1.94325 0.00024 -0.00036 -0.00016 -0.00052 1.94273 A15 1.81242 -0.00285 0.00063 0.00031 0.00094 1.81336 A16 1.81040 0.00526 0.00049 0.00098 0.00147 1.81187 A17 1.85487 0.00030 -0.00021 -0.00078 -0.00100 1.85387 A18 1.85262 0.00037 -0.00061 -0.00008 -0.00069 1.85193 A19 2.18680 -0.00308 0.00004 -0.00022 -0.00018 2.18662 A20 1.96766 0.01652 0.00097 0.00189 0.00285 1.97051 A21 2.11685 0.00498 -0.00009 -0.00054 -0.00063 2.11621 A22 2.12851 -0.00134 -0.00017 -0.00006 -0.00023 2.12828 A23 1.98095 -0.00147 0.00045 0.00066 0.00111 1.98206 A24 2.13244 0.00428 -0.00013 -0.00104 -0.00116 2.13128 A25 2.11325 -0.00007 0.00061 0.00034 0.00095 2.11420 A26 1.98060 -0.00325 -0.00044 0.00043 -0.00001 1.98058 A27 1.40064 0.01164 0.00103 0.00051 0.00153 1.40217 A28 0.77513 0.02011 -0.00130 -0.00113 -0.00245 0.77268 D1 -1.96886 -0.00255 -0.00112 0.00076 -0.00036 -1.96922 D2 0.01766 -0.00006 -0.00135 0.00067 -0.00068 0.01698 D3 2.00578 -0.00148 -0.00081 0.00003 -0.00078 2.00500 D4 1.17395 -0.00065 -0.00104 -0.00135 -0.00239 1.17157 D5 -3.12272 0.00184 -0.00127 -0.00144 -0.00270 -3.12542 D6 -1.13460 0.00043 -0.00073 -0.00208 -0.00281 -1.13741 D7 3.14132 -0.00361 0.00051 0.00106 0.00157 -3.14030 D8 0.00178 -0.00446 0.00040 -0.00094 -0.00053 0.00125 D9 0.00101 -0.00161 0.00059 -0.00116 -0.00056 0.00044 D10 -3.13853 -0.00246 0.00049 -0.00315 -0.00266 -3.14119 D11 -2.54521 0.00347 0.00044 0.00192 0.00236 -2.54286 D12 1.68757 0.00052 0.00028 0.00218 0.00246 1.69004 D13 -0.47668 0.00295 0.00003 0.00234 0.00237 -0.47431 D14 2.45967 -0.00056 0.00039 0.00395 0.00434 2.46401 D15 -3.13085 0.00044 -0.00009 0.00382 0.00372 -3.12713 D16 -1.14178 -0.00064 -0.00016 0.00300 0.00284 -1.13895 D17 1.16696 -0.00291 0.00051 0.00346 0.00397 1.17093 D18 0.01269 -0.00037 -0.00019 0.00192 0.00173 0.01442 D19 2.00176 -0.00144 -0.00026 0.00111 0.00084 2.00260 D20 -1.97268 -0.00371 0.00041 0.00157 0.00198 -1.97071 D21 -2.67561 0.00273 0.00185 0.00195 0.00380 -2.67181 D22 1.55797 -0.00009 0.00230 0.00172 0.00401 1.56199 D23 -0.61016 0.00164 0.00322 0.00315 0.00637 -0.60379 D24 0.73112 0.00047 -0.00108 -0.00283 -0.00391 0.72721 D25 0.02113 0.00499 0.00105 -0.00047 0.00057 0.02170 D26 2.78346 0.00738 0.00110 -0.00124 -0.00015 2.78331 D27 -2.74135 -0.00168 0.00033 -0.00078 -0.00044 -2.74179 D28 0.02098 0.00071 0.00038 -0.00154 -0.00116 0.01982 D29 1.64456 -0.00648 0.00168 0.00111 0.00280 1.64736 D30 -1.84652 -0.00046 0.00223 0.00127 0.00350 -1.84302 D31 -2.22719 0.01082 0.00027 0.00082 0.00108 -2.22611 D32 1.26740 0.00810 0.00001 0.00152 0.00153 1.26893 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009455 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-3.088780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442530 -0.275472 -0.669088 2 6 0 -0.142549 0.012649 -1.350041 3 1 0 -2.301513 -0.565343 -1.286057 4 1 0 0.527199 -0.813489 -1.010176 5 1 0 -0.231996 -0.096803 -2.462148 6 1 0 0.026691 1.099475 -1.156394 7 6 0 -1.498981 -0.167280 0.665526 8 1 0 -2.408386 -0.360357 1.246900 9 6 0 -0.258585 0.237133 1.397430 10 1 0 -0.433070 0.276474 2.504049 11 1 0 0.444850 -0.612091 1.222640 12 1 0 -0.089411 1.292285 1.072703 13 6 0 1.768513 0.769826 0.728763 14 6 0 1.849927 0.566976 -0.599865 15 1 0 1.658447 1.783205 1.146466 16 1 0 2.146226 0.032849 1.454983 17 1 0 1.830689 1.398802 -1.321355 18 1 0 2.284411 -0.359590 -1.009372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495547 0.000000 3 H 1.096598 2.235910 0.000000 4 H 2.070177 1.116501 2.852945 0.000000 5 H 2.170802 1.121055 2.426030 1.788362 0.000000 6 H 2.070400 1.116840 2.865129 1.982755 1.789691 7 C 1.340181 2.436143 2.147368 2.707576 3.375287 8 H 2.147346 3.466591 2.543484 3.730601 4.308500 9 C 2.436182 2.759067 3.466789 2.741865 3.874089 10 H 3.375271 3.874018 4.308670 3.802619 4.984264 11 H 2.693353 2.711830 3.719981 2.243392 3.781707 12 H 2.706036 2.740434 3.729333 3.025372 3.800667 13 C 3.654782 2.923508 4.733634 2.659259 3.864583 14 C 3.399232 2.200000 4.357460 1.955415 2.871081 15 H 4.141309 3.551197 5.207123 3.560006 4.486680 16 H 4.181615 3.620367 5.258661 3.068313 4.584394 17 H 3.733980 2.411620 4.575391 2.586532 2.791579 18 H 3.743388 2.478861 4.598868 1.814888 2.917520 6 7 8 9 10 6 H 0.000000 7 C 2.692905 0.000000 8 H 3.719749 1.096491 0.000000 9 C 2.710541 1.495933 2.236358 0.000000 10 H 3.779888 2.171002 2.426489 1.120982 0.000000 11 H 2.960425 2.070438 2.864423 1.116492 1.789498 12 H 2.240431 2.069544 2.852931 1.116876 1.788498 13 C 2.587746 3.399806 4.358011 2.200000 2.870889 14 C 1.979259 3.654522 4.733256 2.922979 3.864033 15 H 2.904011 3.742331 4.598269 2.475546 2.913368 16 H 3.528372 3.735081 4.576287 2.414158 2.795115 17 H 1.836087 4.181747 5.259309 3.620266 4.584533 18 H 2.692171 4.142019 5.207025 3.551844 4.487027 11 12 13 14 15 11 H 0.000000 12 H 1.983574 0.000000 13 C 1.976282 1.960393 0.000000 14 C 2.585723 2.661689 1.346488 0.000000 15 H 2.686272 1.816990 1.101601 2.136714 0.000000 16 H 1.834287 2.594300 1.101453 2.143708 1.843056 17 H 3.526492 3.070773 2.145335 1.101295 2.503512 18 H 2.903380 3.563532 2.136082 1.102269 3.103391 16 17 18 16 H 0.000000 17 H 3.110216 0.000000 18 H 2.499229 1.842590 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634603 0.669943 0.007278 2 6 0 -0.318080 1.379405 0.016824 3 1 0 -2.551387 1.271610 0.013039 4 1 0 0.118700 1.147857 -0.984266 5 1 0 -0.454753 2.491688 0.046999 6 1 0 0.133364 1.094094 0.997705 7 6 0 -1.634701 -0.670141 -0.008853 8 1 0 -2.551409 -1.271685 -0.017980 9 6 0 -0.317653 -1.379481 -0.014739 10 1 0 -0.454118 -2.491754 -0.043507 11 1 0 0.135542 -1.095447 -0.994787 12 1 0 0.115314 -1.146244 0.988034 13 6 0 1.764744 -0.671979 0.040619 14 6 0 1.764282 0.672018 -0.041248 15 1 0 1.931826 -1.185994 1.000514 16 1 0 1.950594 -1.309257 -0.838320 17 1 0 1.949259 1.312026 0.835693 18 1 0 1.933127 1.184519 -1.002410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9612895 2.8478597 1.9112017 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6273770297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121288502145 A.U. after 9 cycles Convg = 0.4986D-08 -V/T = 1.0053 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 -0.000107026 -0.000038351 0.000179807 2 6 -0.075548276 -0.021127581 -0.028361751 3 1 0.000011757 -0.000008490 0.000027389 4 1 -0.000135376 0.000078752 -0.000055751 5 1 -0.000019027 0.000051791 -0.000019814 6 1 0.000010219 -0.000087380 -0.000095632 7 6 0.000162083 -0.000067468 -0.000116727 8 1 -0.000032687 0.000044860 0.000010537 9 6 -0.077312549 -0.019841753 0.025118256 10 1 0.000019235 -0.000059787 0.000056271 11 1 -0.000008862 -0.000042059 0.000057125 12 1 0.000173435 -0.000339631 0.000103956 13 6 0.076986035 0.020129698 -0.025334116 14 6 0.075942444 0.020903194 0.028205326 15 1 -0.000064031 0.000244407 0.000049473 16 1 0.000038631 -0.000009114 -0.000004836 17 1 -0.000048763 0.000160220 0.000131652 18 1 -0.000067241 0.000008692 0.000048833 ------------------------------------------------------------------- Cartesian Forces: Max 0.077312549 RMS 0.022744230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070506762 RMS 0.012049804 Search for a local minimum. Step number 16 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 DE= -3.63D-06 DEPred=-3.09D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 4.0363D+00 5.5438D-02 Trust test= 1.18D+00 RLast= 1.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00408 0.00534 0.01211 0.01527 0.01694 Eigenvalues --- 0.02111 0.02321 0.02717 0.03009 0.03115 Eigenvalues --- 0.04377 0.05940 0.06739 0.07393 0.07711 Eigenvalues --- 0.08571 0.09646 0.10323 0.10542 0.12104 Eigenvalues --- 0.13152 0.14378 0.14789 0.15291 0.15682 Eigenvalues --- 0.16028 0.16207 0.16650 0.18836 0.22789 Eigenvalues --- 0.24844 0.29715 0.31737 0.32535 0.32745 Eigenvalues --- 0.36469 0.37205 0.37770 0.39026 0.39710 Eigenvalues --- 0.42481 0.46329 0.48729 0.49969 0.59569 Eigenvalues --- 0.788941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.68156503D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43287 -0.03214 -1.17870 0.65907 0.11890 Iteration 1 RMS(Cart)= 0.00185052 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82617 0.00157 -0.00024 0.00039 0.00014 2.82632 R2 2.07227 -0.00002 0.00017 -0.00012 0.00005 2.07232 R3 2.53258 0.00291 -0.00012 -0.00008 -0.00020 2.53238 R4 2.10988 0.00527 -0.00005 -0.00020 -0.00026 2.10962 R5 2.11849 0.00002 -0.00018 0.00031 0.00013 2.11862 R6 2.11052 -0.00010 -0.00009 -0.00012 -0.00021 2.11031 R7 4.15740 0.07051 0.00000 0.00000 0.00000 4.15740 R8 4.88784 0.00852 0.00414 0.00179 0.00592 4.89375 R9 2.07207 0.00002 0.00014 0.00004 0.00018 2.07224 R10 2.82690 0.00133 -0.00060 0.00009 -0.00052 2.82639 R11 2.11835 0.00005 0.00044 -0.00006 0.00038 2.11873 R12 2.10986 0.00002 0.00006 0.00013 0.00019 2.11005 R13 2.11059 0.00608 -0.00071 -0.00013 -0.00084 2.10975 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43361 0.01435 -0.00203 -0.00075 -0.00279 3.43083 R16 2.54449 -0.00296 0.00021 -0.00002 0.00019 2.54468 R17 2.08172 -0.00153 0.00052 0.00008 0.00060 2.08232 R18 2.08144 0.00002 0.00011 -0.00020 -0.00010 2.08135 R19 2.08115 -0.00113 0.00001 0.00014 0.00015 2.08129 R20 2.08299 -0.00005 -0.00022 -0.00002 -0.00024 2.08275 A1 2.06649 -0.00155 -0.00013 0.00011 -0.00003 2.06646 A2 2.06518 0.00314 0.00039 -0.00020 0.00019 2.06537 A3 2.15152 -0.00159 -0.00026 0.00010 -0.00016 2.15136 A4 1.81344 0.00707 0.00017 0.00005 0.00021 1.81365 A5 1.94284 0.00022 -0.00006 -0.00006 -0.00012 1.94272 A6 1.81342 -0.00395 0.00004 0.00007 0.00012 1.81354 A7 1.85208 -0.00118 -0.00025 0.00020 -0.00005 1.85203 A8 2.18508 -0.00245 0.00033 0.00013 0.00046 2.18554 A9 1.85366 0.00054 -0.00024 -0.00040 -0.00063 1.85302 A10 1.19481 0.01267 -0.00048 -0.00040 -0.00089 1.19392 A11 2.15164 -0.00157 -0.00012 -0.00007 -0.00019 2.15145 A12 2.06477 0.00315 0.00064 -0.00004 0.00061 2.06538 A13 2.06678 -0.00158 -0.00053 0.00011 -0.00042 2.06636 A14 1.94273 0.00021 -0.00055 0.00006 -0.00049 1.94224 A15 1.81336 -0.00291 0.00035 -0.00003 0.00032 1.81368 A16 1.81187 0.00522 0.00162 -0.00006 0.00156 1.81343 A17 1.85387 0.00033 -0.00111 -0.00014 -0.00125 1.85262 A18 1.85193 0.00038 -0.00029 0.00006 -0.00024 1.85169 A19 2.18662 -0.00301 -0.00003 0.00012 0.00009 2.18671 A20 1.97051 0.01650 0.00152 0.00063 0.00214 1.97265 A21 2.11621 0.00497 -0.00057 -0.00027 -0.00085 2.11537 A22 2.12828 -0.00128 -0.00039 0.00026 -0.00013 2.12814 A23 1.98206 -0.00154 0.00093 -0.00030 0.00064 1.98270 A24 2.13128 0.00432 -0.00114 -0.00049 -0.00163 2.12965 A25 2.11420 -0.00010 0.00085 0.00010 0.00094 2.11515 A26 1.98058 -0.00325 0.00032 0.00066 0.00099 1.98157 A27 1.40217 0.01165 -0.00006 -0.00019 -0.00026 1.40191 A28 0.77268 0.02017 -0.00133 -0.00038 -0.00174 0.77094 D1 -1.96922 -0.00261 0.00012 -0.00026 -0.00013 -1.96935 D2 0.01698 -0.00009 -0.00010 -0.00003 -0.00013 0.01685 D3 2.00500 -0.00148 -0.00038 -0.00048 -0.00086 2.00414 D4 1.17157 -0.00065 0.00073 -0.00071 0.00002 1.17159 D5 -3.12542 0.00187 0.00050 -0.00048 0.00002 -3.12540 D6 -1.13741 0.00048 0.00023 -0.00093 -0.00070 -1.13811 D7 -3.14030 -0.00367 -0.00131 -0.00022 -0.00153 3.14136 D8 0.00125 -0.00445 -0.00130 0.00054 -0.00075 0.00050 D9 0.00044 -0.00161 -0.00067 -0.00070 -0.00137 -0.00092 D10 -3.14119 -0.00239 -0.00066 0.00006 -0.00059 3.14140 D11 -2.54286 0.00345 0.00197 0.00017 0.00213 -2.54072 D12 1.69004 0.00049 0.00206 0.00014 0.00220 1.69224 D13 -0.47431 0.00294 0.00241 0.00041 0.00281 -0.47150 D14 2.46401 -0.00064 0.00217 0.00118 0.00334 2.46736 D15 -3.12713 0.00040 0.00177 -0.00040 0.00137 -3.12576 D16 -1.13895 -0.00069 0.00042 -0.00055 -0.00013 -1.13907 D17 1.17093 -0.00293 0.00148 -0.00046 0.00103 1.17196 D18 0.01442 -0.00035 0.00178 0.00033 0.00211 0.01653 D19 2.00260 -0.00144 0.00043 0.00018 0.00061 2.00321 D20 -1.97071 -0.00367 0.00149 0.00027 0.00177 -1.96894 D21 -2.67181 0.00268 0.00156 -0.00027 0.00128 -2.67053 D22 1.56199 -0.00008 0.00156 -0.00034 0.00122 1.56321 D23 -0.60379 0.00152 0.00354 -0.00029 0.00325 -0.60054 D24 0.72721 0.00040 -0.00050 0.00016 -0.00034 0.72687 D25 0.02170 0.00497 -0.00085 -0.00027 -0.00112 0.02058 D26 2.78331 0.00738 -0.00068 0.00074 0.00005 2.78336 D27 -2.74179 -0.00164 -0.00094 0.00078 -0.00016 -2.74195 D28 0.01982 0.00077 -0.00078 0.00179 0.00101 0.02082 D29 1.64736 -0.00656 0.00079 0.00033 0.00113 1.64849 D30 -1.84302 -0.00055 0.00064 -0.00052 0.00012 -1.84290 D31 -2.22611 0.01081 -0.00001 0.00089 0.00087 -2.22524 D32 1.26893 0.00808 -0.00030 0.00004 -0.00026 1.26867 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.001852 0.001200 NO Predicted change in Energy=-1.591968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442137 -0.275864 -0.669053 2 6 0 -0.142023 0.011274 -1.350332 3 1 0 -2.301237 -0.566003 -1.285784 4 1 0 0.527612 -0.814511 -1.009836 5 1 0 -0.231645 -0.099287 -2.462386 6 1 0 0.027211 1.098307 -1.158503 7 6 0 -1.498796 -0.166402 0.665344 8 1 0 -2.408895 -0.357437 1.246484 9 6 0 -0.258859 0.237348 1.397833 10 1 0 -0.434389 0.276166 2.504509 11 1 0 0.444202 -0.612625 1.224559 12 1 0 -0.087715 1.292120 1.074435 13 6 0 1.768301 0.769180 0.728671 14 6 0 1.849781 0.568269 -0.600349 15 1 0 1.658766 1.782643 1.147142 16 1 0 2.146299 0.031228 1.453676 17 1 0 1.829953 1.402349 -1.319335 18 1 0 2.283500 -0.357507 -1.012110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495622 0.000000 3 H 1.096627 2.235983 0.000000 4 H 2.070310 1.116364 2.853119 0.000000 5 H 2.170832 1.121124 2.425990 1.788273 0.000000 6 H 2.070480 1.116727 2.864925 1.982769 1.789231 7 C 1.340078 2.436259 2.147206 2.707878 3.375333 8 H 2.147221 3.466715 2.543122 3.731350 4.308454 9 C 2.436298 2.759923 3.466767 2.742593 3.874965 10 H 3.375172 3.874977 4.308211 3.803372 4.985189 11 H 2.693966 2.713481 3.720407 2.245048 3.783365 12 H 2.707911 2.742811 3.731345 3.026666 3.803397 13 C 3.654129 2.923357 4.733062 2.658908 3.864824 14 C 3.399118 2.200000 4.357447 1.956500 2.871436 15 H 4.141451 3.552178 5.207388 3.560516 4.488208 16 H 4.180569 3.619292 5.257556 3.066645 4.583361 17 H 3.734412 2.413449 4.576272 2.589662 2.794935 18 H 3.742289 2.476602 4.597628 1.814387 2.914779 6 7 8 9 10 6 H 0.000000 7 C 2.693438 0.000000 8 H 3.719915 1.096585 0.000000 9 C 2.712552 1.495659 2.235918 0.000000 10 H 3.782413 2.170565 2.425439 1.121182 0.000000 11 H 2.963133 2.070526 2.864571 1.116590 1.788894 12 H 2.244278 2.070216 2.852809 1.116432 1.788144 13 C 2.588657 3.399007 4.357334 2.200000 2.872021 14 C 1.978443 3.654407 4.733292 2.923800 3.865605 15 H 2.906250 3.741805 4.597356 2.475494 2.914312 16 H 3.528834 3.734601 4.576438 2.414621 2.797177 17 H 1.835262 4.180969 5.258147 3.619857 4.584464 18 H 2.689176 4.141997 5.207670 3.553206 4.489440 11 12 13 14 15 11 H 0.000000 12 H 1.983313 0.000000 13 C 1.976999 1.959034 0.000000 14 C 2.588524 2.661344 1.346588 0.000000 15 H 2.686721 1.815515 1.101918 2.136567 0.000000 16 H 1.834169 2.593163 1.101402 2.143678 1.843667 17 H 3.528714 3.069158 2.144536 1.101374 2.501487 18 H 2.907025 3.563369 2.136627 1.102143 3.103692 16 17 18 16 H 0.000000 17 H 3.109604 0.000000 18 H 2.500008 1.843146 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634157 0.670414 0.007242 2 6 0 -0.317542 1.379876 0.015879 3 1 0 -2.550927 1.272152 0.013066 4 1 0 0.119020 1.147835 -0.985040 5 1 0 -0.454316 2.492235 0.045394 6 1 0 0.133961 1.095904 0.996992 7 6 0 -1.634556 -0.669577 -0.008010 8 1 0 -2.551596 -1.270814 -0.015031 9 6 0 -0.318339 -1.379875 -0.014878 10 1 0 -0.456305 -2.492149 -0.044211 11 1 0 0.134281 -1.097136 -0.995677 12 1 0 0.116670 -1.148284 0.986898 13 6 0 1.764116 -0.672476 0.039616 14 6 0 1.764633 0.671759 -0.039948 15 1 0 1.931718 -1.187592 0.999194 16 1 0 1.949637 -1.308228 -0.840435 17 1 0 1.950004 1.308709 0.839232 18 1 0 1.932932 1.186640 -0.999788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9591958 2.8484544 1.9111343 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233057371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121286423257 A.U. after 9 cycles Convg = 0.3376D-08 -V/T = 1.0053 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 -0.000040920 -0.000019839 0.000043716 2 6 -0.075648570 -0.021224206 -0.028425328 3 1 0.000025551 0.000007547 0.000021694 4 1 -0.000099155 0.000039637 -0.000008962 5 1 -0.000023908 0.000021594 -0.000002529 6 1 0.000007877 -0.000043908 -0.000036133 7 6 0.000004591 -0.000004489 -0.000077469 8 1 -0.000001052 0.000000595 -0.000014595 9 6 -0.077150452 -0.020093291 0.025432609 10 1 0.000011003 -0.000017917 0.000007849 11 1 0.000000081 0.000010634 -0.000008757 12 1 0.000075337 -0.000143323 -0.000015439 13 6 0.077090519 0.020211961 -0.025453058 14 6 0.075757891 0.021111969 0.028371144 15 1 -0.000003807 0.000046755 0.000030943 16 1 0.000006537 0.000002384 0.000025047 17 1 -0.000021165 0.000067622 0.000064754 18 1 0.000009642 0.000026276 0.000044513 ------------------------------------------------------------------- Cartesian Forces: Max 0.077150452 RMS 0.022760109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070575309 RMS 0.012054831 Search for a local minimum. Step number 17 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 DE= -2.08D-06 DEPred=-1.59D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 4.0363D+00 3.4006D-02 Trust test= 1.31D+00 RLast= 1.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00434 0.00531 0.01246 0.01546 0.01580 Eigenvalues --- 0.02094 0.02442 0.02716 0.02976 0.03068 Eigenvalues --- 0.04374 0.05907 0.06555 0.07362 0.07637 Eigenvalues --- 0.08707 0.08831 0.10310 0.10541 0.12160 Eigenvalues --- 0.12871 0.14370 0.14793 0.15371 0.15782 Eigenvalues --- 0.15989 0.16128 0.16473 0.19253 0.23489 Eigenvalues --- 0.25054 0.29727 0.31728 0.32339 0.32803 Eigenvalues --- 0.36564 0.37244 0.37546 0.38506 0.39662 Eigenvalues --- 0.40024 0.45716 0.48915 0.50393 0.57383 Eigenvalues --- 0.788711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.67801580D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23644 -0.08108 -0.21179 -0.02681 0.08325 Iteration 1 RMS(Cart)= 0.00084810 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000429 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82632 0.00148 -0.00001 -0.00011 -0.00012 2.82619 R2 2.07232 -0.00003 0.00001 -0.00007 -0.00005 2.07227 R3 2.53238 0.00300 -0.00003 -0.00016 -0.00020 2.53218 R4 2.10962 0.00531 -0.00014 -0.00009 -0.00024 2.10939 R5 2.11862 0.00000 0.00001 0.00006 0.00007 2.11869 R6 2.11031 -0.00005 -0.00014 0.00001 -0.00012 2.11018 R7 4.15740 0.07058 0.00000 0.00000 0.00000 4.15740 R8 4.89375 0.00849 0.00179 0.00105 0.00284 4.89659 R9 2.07224 -0.00001 0.00006 -0.00003 0.00003 2.07228 R10 2.82639 0.00145 -0.00013 0.00011 -0.00002 2.82636 R11 2.11873 0.00001 0.00016 -0.00003 0.00013 2.11885 R12 2.11005 -0.00001 0.00004 0.00004 0.00008 2.11013 R13 2.10975 0.00627 -0.00043 0.00001 -0.00043 2.10933 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43083 0.01439 -0.00037 -0.00025 -0.00063 3.43019 R16 2.54468 -0.00307 0.00010 0.00005 0.00015 2.54483 R17 2.08232 -0.00169 0.00021 0.00002 0.00023 2.08256 R18 2.08135 0.00002 0.00000 0.00001 0.00001 2.08135 R19 2.08129 -0.00118 0.00003 0.00002 0.00005 2.08134 R20 2.08275 -0.00003 -0.00010 -0.00007 -0.00017 2.08258 A1 2.06646 -0.00157 0.00000 0.00005 0.00005 2.06651 A2 2.06537 0.00314 0.00004 -0.00012 -0.00008 2.06529 A3 2.15136 -0.00158 -0.00004 0.00007 0.00003 2.15139 A4 1.81365 0.00703 0.00008 -0.00004 0.00004 1.81369 A5 1.94272 0.00019 -0.00010 -0.00012 -0.00022 1.94250 A6 1.81354 -0.00393 0.00006 0.00003 0.00010 1.81364 A7 1.85203 -0.00115 -0.00002 0.00016 0.00014 1.85217 A8 2.18554 -0.00246 0.00025 -0.00003 0.00022 2.18576 A9 1.85302 0.00057 -0.00029 -0.00003 -0.00033 1.85270 A10 1.19392 0.01263 -0.00027 -0.00029 -0.00057 1.19335 A11 2.15145 -0.00157 -0.00005 -0.00006 -0.00011 2.15134 A12 2.06538 0.00311 0.00019 -0.00006 0.00013 2.06551 A13 2.06636 -0.00154 -0.00014 0.00012 -0.00002 2.06634 A14 1.94224 0.00024 -0.00012 0.00004 -0.00008 1.94216 A15 1.81368 -0.00287 0.00009 0.00006 0.00016 1.81385 A16 1.81343 0.00512 0.00053 0.00000 0.00052 1.81395 A17 1.85262 0.00036 -0.00048 0.00011 -0.00037 1.85225 A18 1.85169 0.00040 0.00000 0.00010 0.00010 1.85179 A19 2.18671 -0.00303 -0.00001 -0.00030 -0.00031 2.18640 A20 1.97265 0.01636 0.00066 0.00019 0.00083 1.97349 A21 2.11537 0.00501 -0.00025 -0.00001 -0.00027 2.11510 A22 2.12814 -0.00125 -0.00010 0.00030 0.00020 2.12834 A23 1.98270 -0.00159 0.00023 -0.00016 0.00008 1.98278 A24 2.12965 0.00438 -0.00061 -0.00021 -0.00083 2.12882 A25 2.11515 -0.00014 0.00028 -0.00007 0.00020 2.11535 A26 1.98157 -0.00329 0.00039 0.00015 0.00054 1.98211 A27 1.40191 0.01173 -0.00029 -0.00021 -0.00050 1.40141 A28 0.77094 0.02024 -0.00058 -0.00016 -0.00076 0.77018 D1 -1.96935 -0.00262 0.00047 -0.00063 -0.00015 -1.96950 D2 0.01685 -0.00011 0.00045 -0.00052 -0.00007 0.01678 D3 2.00414 -0.00147 0.00010 -0.00059 -0.00049 2.00365 D4 1.17159 -0.00069 0.00009 -0.00013 -0.00005 1.17154 D5 -3.12540 0.00182 0.00006 -0.00002 0.00003 -3.12537 D6 -1.13811 0.00047 -0.00029 -0.00010 -0.00039 -1.13850 D7 3.14136 -0.00363 -0.00019 -0.00014 -0.00032 3.14104 D8 0.00050 -0.00444 -0.00047 0.00002 -0.00044 0.00006 D9 -0.00092 -0.00159 -0.00059 0.00038 -0.00021 -0.00114 D10 3.14140 -0.00240 -0.00087 0.00054 -0.00033 3.14107 D11 -2.54072 0.00339 0.00076 0.00014 0.00090 -2.53982 D12 1.69224 0.00047 0.00085 0.00022 0.00107 1.69331 D13 -0.47150 0.00286 0.00109 0.00013 0.00123 -0.47028 D14 2.46736 -0.00070 0.00134 0.00070 0.00205 2.46940 D15 -3.12576 0.00038 0.00077 -0.00009 0.00067 -3.12508 D16 -1.13907 -0.00063 0.00021 0.00009 0.00030 -1.13878 D17 1.17196 -0.00293 0.00054 -0.00023 0.00031 1.17227 D18 0.01653 -0.00039 0.00050 0.00006 0.00056 0.01709 D19 2.00321 -0.00140 -0.00006 0.00024 0.00019 2.00340 D20 -1.96894 -0.00370 0.00027 -0.00008 0.00020 -1.96874 D21 -2.67053 0.00269 0.00037 -0.00059 -0.00022 -2.67075 D22 1.56321 -0.00007 0.00028 -0.00069 -0.00041 1.56280 D23 -0.60054 0.00148 0.00099 -0.00071 0.00028 -0.60025 D24 0.72687 0.00038 -0.00005 0.00058 0.00053 0.72740 D25 0.02058 0.00498 -0.00070 0.00001 -0.00070 0.01989 D26 2.78336 0.00732 -0.00044 -0.00038 -0.00083 2.78253 D27 -2.74195 -0.00164 -0.00035 -0.00040 -0.00074 -2.74270 D28 0.02082 0.00070 -0.00009 -0.00078 -0.00088 0.01994 D29 1.64849 -0.00658 0.00038 -0.00050 -0.00012 1.64837 D30 -1.84290 -0.00055 0.00000 -0.00004 -0.00004 -1.84294 D31 -2.22524 0.01075 0.00034 0.00015 0.00049 -2.22476 D32 1.26867 0.00809 0.00011 0.00055 0.00065 1.26932 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003182 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-3.868225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442127 -0.276038 -0.669083 2 6 0 -0.141917 0.010562 -1.350261 3 1 0 -2.301210 -0.566242 -1.285757 4 1 0 0.527507 -0.815025 -1.009282 5 1 0 -0.231627 -0.100548 -2.462289 6 1 0 0.027332 1.097686 -1.159348 7 6 0 -1.498871 -0.165906 0.665150 8 1 0 -2.409197 -0.356245 1.246195 9 6 0 -0.258883 0.237442 1.397750 10 1 0 -0.434566 0.276161 2.504472 11 1 0 0.443983 -0.612826 1.224854 12 1 0 -0.086790 1.291890 1.074576 13 6 0 1.768431 0.768915 0.728769 14 6 0 1.849593 0.568883 -0.600484 15 1 0 1.659340 1.782355 1.147737 16 1 0 2.146190 0.030431 1.453360 17 1 0 1.829216 1.404033 -1.318250 18 1 0 2.283526 -0.356281 -1.013148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495556 0.000000 3 H 1.096598 2.235935 0.000000 4 H 2.070194 1.116239 2.853063 0.000000 5 H 2.170644 1.121160 2.425752 1.788292 0.000000 6 H 2.070456 1.116661 2.864741 1.982715 1.788988 7 C 1.339972 2.436051 2.147103 2.707635 3.375063 8 H 2.147079 3.466510 2.542940 3.731205 4.308137 9 C 2.436293 2.759840 3.466729 2.742244 3.874903 10 H 3.375137 3.874939 4.308113 3.802991 4.985158 11 H 2.694038 2.713505 3.720407 2.244823 3.783372 12 H 2.708447 2.743114 3.731954 3.026371 3.803850 13 C 3.654258 2.923507 4.733173 2.658869 3.865106 14 C 3.399120 2.200000 4.357438 1.957097 2.871573 15 H 4.142091 3.552995 5.208047 3.560922 4.489250 16 H 4.180276 3.618856 5.257199 3.065867 4.582955 17 H 3.734400 2.414157 4.576402 2.591164 2.796366 18 H 3.742368 2.476085 4.597630 1.814956 2.914001 6 7 8 9 10 6 H 0.000000 7 C 2.693464 0.000000 8 H 3.719842 1.096603 0.000000 9 C 2.713058 1.495647 2.235908 0.000000 10 H 3.783098 2.170547 2.425359 1.121248 0.000000 11 H 2.963759 2.070674 2.864774 1.116633 1.788734 12 H 2.245252 2.070452 2.852959 1.116207 1.788087 13 C 2.589305 3.398999 4.357326 2.200000 2.872129 14 C 1.978029 3.654306 4.733221 2.923775 3.865724 15 H 2.907725 3.742046 4.597423 2.475651 2.914411 16 H 3.529141 3.734473 4.576460 2.414606 2.797413 17 H 1.834635 4.180281 5.257291 3.619081 4.583667 18 H 2.688086 4.142397 5.208290 3.553700 4.490174 11 12 13 14 15 11 H 0.000000 12 H 1.982989 0.000000 13 C 1.977238 1.958297 0.000000 14 C 2.589214 2.660478 1.346667 0.000000 15 H 2.686993 1.815180 1.102042 2.136583 0.000000 16 H 1.833985 2.592480 1.101405 2.143869 1.843818 17 H 3.529018 3.067453 2.144144 1.101399 2.500615 18 H 2.908331 3.562788 2.136742 1.102051 3.103675 16 17 18 16 H 0.000000 17 H 3.109514 0.000000 18 H 2.500414 1.843418 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634300 0.670165 0.007232 2 6 0 -0.317846 1.379794 0.015355 3 1 0 -2.551166 1.271704 0.013108 4 1 0 0.118566 1.147454 -0.985420 5 1 0 -0.455027 2.492148 0.044521 6 1 0 0.133768 1.096665 0.996585 7 6 0 -1.634390 -0.669726 -0.007521 8 1 0 -2.551371 -1.271093 -0.013847 9 6 0 -0.318112 -1.379879 -0.014958 10 1 0 -0.456070 -2.492216 -0.044497 11 1 0 0.134160 -1.097289 -0.996009 12 1 0 0.117740 -1.148506 0.986250 13 6 0 1.764288 -0.672288 0.039137 14 6 0 1.764502 0.672093 -0.039293 15 1 0 1.932450 -1.187980 0.998448 16 1 0 1.949495 -1.307440 -0.841417 17 1 0 1.949583 1.307615 0.841012 18 1 0 1.933023 1.187985 -0.998446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9593502 2.8484330 1.9111241 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6236728035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121286008799 A.U. after 9 cycles Convg = 0.1741D-08 -V/T = 1.0053 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 -0.000051018 -0.000010327 -0.000038320 2 6 -0.075653232 -0.021239994 -0.028537113 3 1 0.000007275 0.000005589 0.000005336 4 1 -0.000025417 0.000000597 0.000013662 5 1 -0.000003711 0.000004444 -0.000001073 6 1 0.000006076 -0.000012118 -0.000006226 7 6 -0.000018183 0.000001032 0.000077154 8 1 0.000008499 -0.000001767 -0.000005387 9 6 -0.077130995 -0.020213694 0.025522978 10 1 0.000002020 -0.000001649 -0.000019902 11 1 -0.000021303 0.000013021 -0.000025007 12 1 0.000027116 -0.000025996 -0.000057737 13 6 0.077103307 0.020221688 -0.025505513 14 6 0.075725777 0.021241997 0.028510989 15 1 0.000002025 -0.000028188 0.000018242 16 1 0.000020235 0.000017053 0.000006804 17 1 0.000005029 0.000029048 0.000027282 18 1 -0.000003498 -0.000000735 0.000013830 ------------------------------------------------------------------- Cartesian Forces: Max 0.077130995 RMS 0.022771410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070591408 RMS 0.012058102 Search for a local minimum. Step number 18 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 DE= -4.14D-07 DEPred=-3.87D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.10D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00437 0.00528 0.01195 0.01318 0.01536 Eigenvalues --- 0.02107 0.02373 0.02642 0.03045 0.03284 Eigenvalues --- 0.04333 0.05739 0.06565 0.07443 0.07747 Eigenvalues --- 0.08644 0.08786 0.10346 0.10558 0.12217 Eigenvalues --- 0.12858 0.14287 0.14757 0.15394 0.15536 Eigenvalues --- 0.16021 0.16154 0.16382 0.19438 0.23278 Eigenvalues --- 0.26205 0.29717 0.31865 0.32357 0.32817 Eigenvalues --- 0.36594 0.37161 0.37347 0.38158 0.39564 Eigenvalues --- 0.40017 0.45713 0.48701 0.50531 0.61004 Eigenvalues --- 0.794921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.67884318D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96759 0.22284 -0.18319 -0.05485 0.04761 Iteration 1 RMS(Cart)= 0.00068708 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82619 0.00156 0.00005 0.00014 0.00019 2.82638 R2 2.07227 -0.00001 0.00000 -0.00001 -0.00002 2.07225 R3 2.53218 0.00315 -0.00003 0.00010 0.00008 2.53226 R4 2.10939 0.00537 -0.00009 0.00001 -0.00009 2.10930 R5 2.11869 0.00000 0.00003 0.00000 0.00003 2.11871 R6 2.11018 -0.00001 -0.00007 0.00002 -0.00004 2.11014 R7 4.15740 0.07059 0.00000 0.00000 0.00000 4.15740 R8 4.89659 0.00847 0.00067 0.00099 0.00165 4.89824 R9 2.07228 -0.00001 0.00003 -0.00002 0.00001 2.07229 R10 2.82636 0.00143 -0.00006 0.00002 -0.00005 2.82632 R11 2.11885 -0.00002 0.00006 -0.00006 0.00000 2.11886 R12 2.11013 -0.00002 0.00003 0.00000 0.00003 2.11016 R13 2.10933 0.00637 -0.00021 0.00008 -0.00013 2.10919 R14 4.15740 0.06842 0.00000 0.00000 0.00000 4.15740 R15 3.43019 0.01439 0.00003 -0.00006 -0.00005 3.43015 R16 2.54483 -0.00314 0.00004 -0.00009 -0.00004 2.54479 R17 2.08256 -0.00174 0.00011 0.00000 0.00011 2.08267 R18 2.08135 0.00000 -0.00001 -0.00001 -0.00002 2.08133 R19 2.08134 -0.00118 0.00001 0.00002 0.00003 2.08137 R20 2.08258 -0.00001 -0.00005 -0.00002 -0.00007 2.08250 A1 2.06651 -0.00158 0.00001 -0.00003 -0.00002 2.06649 A2 2.06529 0.00316 0.00001 0.00000 0.00001 2.06529 A3 2.15139 -0.00158 -0.00001 0.00003 0.00001 2.15140 A4 1.81369 0.00701 0.00005 -0.00003 0.00001 1.81370 A5 1.94250 0.00022 -0.00005 0.00005 0.00000 1.94250 A6 1.81364 -0.00394 0.00005 -0.00004 0.00002 1.81366 A7 1.85217 -0.00116 0.00001 0.00007 0.00008 1.85224 A8 2.18576 -0.00247 0.00011 -0.00006 0.00005 2.18582 A9 1.85270 0.00059 -0.00017 0.00001 -0.00016 1.85254 A10 1.19335 0.01263 -0.00011 -0.00015 -0.00026 1.19308 A11 2.15134 -0.00154 -0.00002 0.00001 0.00000 2.15133 A12 2.06551 0.00308 0.00007 -0.00004 0.00003 2.06554 A13 2.06634 -0.00154 -0.00005 0.00003 -0.00002 2.06631 A14 1.94216 0.00024 -0.00004 0.00008 0.00003 1.94219 A15 1.81385 -0.00288 0.00001 -0.00004 -0.00003 1.81382 A16 1.81395 0.00509 0.00022 -0.00011 0.00010 1.81405 A17 1.85225 0.00038 -0.00023 0.00019 -0.00004 1.85221 A18 1.85179 0.00040 0.00003 0.00010 0.00013 1.85192 A19 2.18640 -0.00302 0.00001 -0.00020 -0.00018 2.18622 A20 1.97349 0.01628 0.00024 -0.00003 0.00020 1.97368 A21 2.11510 0.00502 -0.00012 -0.00003 -0.00015 2.11495 A22 2.12834 -0.00127 -0.00005 0.00013 0.00009 2.12843 A23 1.98278 -0.00159 0.00007 -0.00019 -0.00012 1.98266 A24 2.12882 0.00440 -0.00029 0.00000 -0.00030 2.12852 A25 2.11535 -0.00014 0.00012 -0.00003 0.00009 2.11544 A26 1.98211 -0.00332 0.00024 0.00005 0.00029 1.98240 A27 1.40141 0.01178 -0.00024 -0.00027 -0.00052 1.40089 A28 0.77018 0.02024 -0.00021 -0.00040 -0.00063 0.76955 D1 -1.96950 -0.00263 0.00026 -0.00076 -0.00049 -1.96999 D2 0.01678 -0.00012 0.00028 -0.00067 -0.00039 0.01639 D3 2.00365 -0.00146 0.00008 -0.00065 -0.00057 2.00308 D4 1.17154 -0.00071 0.00012 -0.00078 -0.00065 1.17089 D5 -3.12537 0.00180 0.00014 -0.00069 -0.00055 -3.12592 D6 -1.13850 0.00047 -0.00006 -0.00067 -0.00073 -1.13923 D7 3.14104 -0.00363 -0.00021 0.00022 0.00001 3.14105 D8 0.00006 -0.00444 -0.00015 0.00014 -0.00001 0.00005 D9 -0.00114 -0.00160 -0.00036 0.00020 -0.00016 -0.00130 D10 3.14107 -0.00241 -0.00030 0.00012 -0.00018 3.14089 D11 -2.53982 0.00339 0.00031 0.00047 0.00077 -2.53905 D12 1.69331 0.00046 0.00034 0.00039 0.00073 1.69404 D13 -0.47028 0.00284 0.00050 0.00035 0.00084 -0.46944 D14 2.46940 -0.00074 0.00052 0.00120 0.00173 2.47113 D15 -3.12508 0.00037 0.00015 -0.00032 -0.00018 -3.12526 D16 -1.13878 -0.00063 -0.00013 -0.00009 -0.00022 -1.13900 D17 1.17227 -0.00292 0.00001 -0.00041 -0.00039 1.17188 D18 0.01709 -0.00040 0.00021 -0.00040 -0.00019 0.01690 D19 2.00340 -0.00140 -0.00007 -0.00017 -0.00024 2.00316 D20 -1.96874 -0.00370 0.00007 -0.00049 -0.00041 -1.96915 D21 -2.67075 0.00270 0.00003 -0.00063 -0.00060 -2.67135 D22 1.56280 -0.00005 -0.00004 -0.00071 -0.00074 1.56206 D23 -0.60025 0.00145 0.00026 -0.00093 -0.00067 -0.60093 D24 0.72740 0.00040 0.00018 0.00105 0.00123 0.72863 D25 0.01989 0.00498 -0.00041 -0.00034 -0.00075 0.01914 D26 2.78253 0.00731 -0.00015 -0.00029 -0.00045 2.78207 D27 -2.74270 -0.00162 -0.00011 -0.00004 -0.00015 -2.74285 D28 0.01994 0.00072 0.00014 0.00001 0.00015 0.02009 D29 1.64837 -0.00654 0.00010 -0.00035 -0.00025 1.64812 D30 -1.84294 -0.00054 -0.00019 -0.00057 -0.00076 -1.84370 D31 -2.22476 0.01071 0.00015 0.00030 0.00045 -2.22431 D32 1.26932 0.00805 -0.00007 0.00028 0.00020 1.26952 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.657534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442173 -0.276046 -0.669084 2 6 0 -0.141777 0.010153 -1.350292 3 1 0 -2.301234 -0.566297 -1.285751 4 1 0 0.527620 -0.815104 -1.008614 5 1 0 -0.231314 -0.101680 -2.462278 6 1 0 0.027342 1.097423 -1.160233 7 6 0 -1.498967 -0.165678 0.665167 8 1 0 -2.409375 -0.355720 1.246193 9 6 0 -0.258964 0.237482 1.397795 10 1 0 -0.434745 0.276604 2.504490 11 1 0 0.443617 -0.613117 1.225270 12 1 0 -0.086273 1.291638 1.074228 13 6 0 1.768451 0.768572 0.728819 14 6 0 1.849471 0.569468 -0.600560 15 1 0 1.659852 1.781877 1.148398 16 1 0 2.146357 0.029700 1.452920 17 1 0 1.828738 1.405329 -1.317512 18 1 0 2.283305 -0.355355 -1.013991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495655 0.000000 3 H 1.096590 2.236004 0.000000 4 H 2.070254 1.116192 2.853266 0.000000 5 H 2.170744 1.121176 2.425831 1.788321 0.000000 6 H 2.070536 1.116638 2.864609 1.982682 1.788874 7 C 1.340012 2.436176 2.147140 2.707462 3.375196 8 H 2.147118 3.466641 2.542986 3.731103 4.308276 9 C 2.436326 2.759963 3.466748 2.741798 3.875043 10 H 3.375190 3.875071 4.308154 3.802614 4.985305 11 H 2.694142 2.713793 3.720434 2.244570 3.783532 12 H 2.708364 2.742916 3.731954 3.025469 3.803846 13 C 3.654240 2.923504 4.733150 2.658264 3.865165 14 C 3.399193 2.200000 4.357499 1.957252 2.871602 15 H 4.142566 3.553636 5.208571 3.560753 4.490131 16 H 4.180183 3.618555 5.257052 3.064825 4.582505 17 H 3.734480 2.414648 4.576570 2.592036 2.797388 18 H 3.742251 2.475423 4.597429 1.814891 2.912935 6 7 8 9 10 6 H 0.000000 7 C 2.693905 0.000000 8 H 3.720229 1.096609 0.000000 9 C 2.713849 1.495622 2.235875 0.000000 10 H 3.783842 2.170551 2.425347 1.121251 0.000000 11 H 2.964770 2.070639 2.864656 1.116648 1.788722 12 H 2.245762 2.070460 2.853097 1.116137 1.788120 13 C 2.590004 3.398955 4.357286 2.200000 2.872127 14 C 1.977909 3.654386 4.733311 2.923890 3.865843 15 H 2.909183 3.742274 4.597553 2.475725 2.914133 16 H 3.529707 3.734583 4.576678 2.414909 2.798008 17 H 1.834277 4.180036 5.256946 3.618738 4.583129 18 H 2.687251 4.142599 5.208616 3.554054 4.490754 11 12 13 14 15 11 H 0.000000 12 H 1.982849 0.000000 13 C 1.977553 1.957781 0.000000 14 C 2.590094 2.659614 1.346645 0.000000 15 H 2.687217 1.815155 1.102101 2.136526 0.000000 16 H 1.834220 2.592399 1.101394 2.143891 1.843786 17 H 3.529650 3.066042 2.143960 1.101415 2.500205 18 H 2.909499 3.562042 2.136744 1.102014 3.103608 16 17 18 16 H 0.000000 17 H 3.109426 0.000000 18 H 2.500534 1.843574 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634315 0.670204 0.007288 2 6 0 -0.317771 1.379879 0.014957 3 1 0 -2.551159 1.271761 0.013155 4 1 0 0.118679 1.146825 -0.985584 5 1 0 -0.454947 2.492268 0.043411 6 1 0 0.133763 1.097546 0.996428 7 6 0 -1.634422 -0.669729 -0.007259 8 1 0 -2.551418 -1.271088 -0.013262 9 6 0 -0.318195 -1.379922 -0.014940 10 1 0 -0.456168 -2.492269 -0.044086 11 1 0 0.133699 -1.097670 -0.996281 12 1 0 0.118186 -1.148137 0.985865 13 6 0 1.764221 -0.672344 0.038712 14 6 0 1.764565 0.672072 -0.038744 15 1 0 1.932851 -1.188636 0.997688 16 1 0 1.949416 -1.306948 -0.842224 17 1 0 1.949547 1.306677 0.842262 18 1 0 1.933047 1.188709 -0.997459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9591067 2.8484056 1.9110541 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6225075296 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121285839617 A.U. after 8 cycles Convg = 0.8069D-08 -V/T = 1.0053 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 0.000016229 -0.000004648 -0.000010343 2 6 -0.075728468 -0.021264853 -0.028520065 3 1 0.000005654 0.000012060 0.000004333 4 1 -0.000018692 -0.000019339 0.000019438 5 1 -0.000007224 -0.000006801 0.000009623 6 1 0.000001557 -0.000005879 0.000010871 7 6 -0.000026013 0.000000036 0.000008820 8 1 0.000010438 -0.000002438 -0.000011091 9 6 -0.077103209 -0.020236693 0.025524148 10 1 -0.000000419 0.000004336 -0.000023759 11 1 -0.000008174 0.000020627 -0.000024767 12 1 0.000006239 0.000015902 -0.000061426 13 6 0.077141802 0.020260152 -0.025457391 14 6 0.075687573 0.021278714 0.028500858 15 1 -0.000011735 -0.000058367 0.000016442 16 1 0.000002368 0.000000383 0.000003865 17 1 0.000018878 0.000009760 0.000016467 18 1 0.000013197 -0.000002953 -0.000006023 ------------------------------------------------------------------- Cartesian Forces: Max 0.077141802 RMS 0.022774829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070618501 RMS 0.012057826 Search for a local minimum. Step number 19 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.69D-07 DEPred=-1.66D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.98D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00482 0.00944 0.01247 0.01527 Eigenvalues --- 0.02109 0.02490 0.02611 0.03031 0.03256 Eigenvalues --- 0.04465 0.05597 0.06569 0.07419 0.07701 Eigenvalues --- 0.08878 0.09408 0.10345 0.10552 0.12484 Eigenvalues --- 0.12959 0.14598 0.14774 0.15292 0.15746 Eigenvalues --- 0.16109 0.16293 0.16427 0.19168 0.22814 Eigenvalues --- 0.28155 0.29711 0.31687 0.32626 0.32846 Eigenvalues --- 0.36339 0.37198 0.37408 0.38442 0.39572 Eigenvalues --- 0.40554 0.45855 0.48468 0.51929 0.61542 Eigenvalues --- 0.807881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.67848711D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53395 -0.14511 -0.51665 0.08924 0.03857 Iteration 1 RMS(Cart)= 0.00075431 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000457 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82638 0.00148 0.00005 -0.00007 -0.00002 2.82635 R2 2.07225 -0.00001 -0.00004 0.00001 -0.00003 2.07222 R3 2.53226 0.00308 -0.00001 0.00001 -0.00001 2.53225 R4 2.10930 0.00538 -0.00011 0.00006 -0.00006 2.10924 R5 2.11871 -0.00001 0.00003 -0.00004 -0.00001 2.11871 R6 2.11014 0.00000 -0.00004 0.00002 -0.00002 2.11012 R7 4.15740 0.07062 0.00000 0.00000 0.00000 4.15740 R8 4.89824 0.00846 0.00094 0.00120 0.00213 4.90036 R9 2.07229 -0.00001 -0.00001 -0.00001 -0.00002 2.07227 R10 2.82632 0.00144 0.00003 -0.00003 0.00000 2.82632 R11 2.11886 -0.00002 -0.00001 -0.00005 -0.00007 2.11879 R12 2.11016 -0.00002 0.00002 0.00000 0.00002 2.11018 R13 2.10919 0.00640 -0.00011 0.00007 -0.00004 2.10915 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43015 0.01439 0.00030 -0.00022 0.00007 3.43022 R16 2.54479 -0.00311 0.00001 0.00004 0.00005 2.54485 R17 2.08267 -0.00175 0.00007 0.00001 0.00008 2.08275 R18 2.08133 0.00000 0.00000 -0.00002 -0.00001 2.08132 R19 2.08137 -0.00120 0.00001 0.00000 0.00001 2.08138 R20 2.08250 0.00001 -0.00007 0.00004 -0.00003 2.08248 A1 2.06649 -0.00158 0.00002 0.00001 0.00003 2.06652 A2 2.06529 0.00317 -0.00006 -0.00004 -0.00010 2.06519 A3 2.15140 -0.00159 0.00005 0.00003 0.00008 2.15148 A4 1.81370 0.00700 -0.00001 -0.00006 -0.00008 1.81362 A5 1.94250 0.00020 -0.00007 0.00003 -0.00004 1.94246 A6 1.81366 -0.00394 0.00004 -0.00008 -0.00004 1.81362 A7 1.85224 -0.00115 0.00011 0.00001 0.00013 1.85237 A8 2.18582 -0.00246 0.00004 0.00000 0.00004 2.18586 A9 1.85254 0.00060 -0.00013 0.00011 -0.00003 1.85251 A10 1.19308 0.01263 -0.00021 -0.00012 -0.00034 1.19274 A11 2.15133 -0.00155 -0.00001 0.00004 0.00003 2.15136 A12 2.06554 0.00309 -0.00004 -0.00006 -0.00010 2.06543 A13 2.06631 -0.00154 0.00005 0.00002 0.00007 2.06639 A14 1.94219 0.00024 0.00007 0.00002 0.00009 1.94228 A15 1.81382 -0.00286 -0.00003 0.00001 -0.00002 1.81380 A16 1.81405 0.00508 0.00000 -0.00002 -0.00002 1.81403 A17 1.85221 0.00038 0.00003 0.00012 0.00015 1.85236 A18 1.85192 0.00040 0.00017 0.00003 0.00020 1.85212 A19 2.18622 -0.00302 -0.00022 -0.00016 -0.00038 2.18584 A20 1.97368 0.01625 0.00005 -0.00018 -0.00015 1.97353 A21 2.11495 0.00503 -0.00005 0.00012 0.00006 2.11501 A22 2.12843 -0.00128 0.00015 -0.00005 0.00010 2.12853 A23 1.98266 -0.00158 -0.00016 -0.00002 -0.00017 1.98249 A24 2.12852 0.00440 -0.00023 -0.00004 -0.00028 2.12824 A25 2.11544 -0.00012 -0.00003 0.00012 0.00009 2.11553 A26 1.98240 -0.00334 0.00024 -0.00010 0.00015 1.98255 A27 1.40089 0.01180 -0.00050 -0.00004 -0.00055 1.40035 A28 0.76955 0.02024 -0.00032 -0.00038 -0.00072 0.76883 D1 -1.96999 -0.00263 -0.00029 -0.00034 -0.00063 -1.97062 D2 0.01639 -0.00013 -0.00019 -0.00035 -0.00054 0.01584 D3 2.00308 -0.00146 -0.00036 -0.00026 -0.00061 2.00247 D4 1.17089 -0.00070 -0.00028 -0.00030 -0.00058 1.17032 D5 -3.12592 0.00180 -0.00018 -0.00031 -0.00049 -3.12641 D6 -1.13923 0.00047 -0.00034 -0.00022 -0.00056 -1.13979 D7 3.14105 -0.00362 0.00001 -0.00006 -0.00005 3.14100 D8 0.00005 -0.00443 -0.00006 0.00017 0.00012 0.00017 D9 -0.00130 -0.00159 0.00003 -0.00002 0.00001 -0.00129 D10 3.14089 -0.00240 -0.00005 0.00022 0.00018 3.14107 D11 -2.53905 0.00337 0.00040 0.00017 0.00056 -2.53848 D12 1.69404 0.00045 0.00043 0.00016 0.00059 1.69463 D13 -0.46944 0.00281 0.00047 -0.00001 0.00046 -0.46897 D14 2.47113 -0.00077 0.00112 0.00060 0.00172 2.47284 D15 -3.12526 0.00036 -0.00015 -0.00040 -0.00056 -3.12581 D16 -1.13900 -0.00062 -0.00010 -0.00025 -0.00035 -1.13935 D17 1.17188 -0.00292 -0.00037 -0.00044 -0.00081 1.17106 D18 0.01690 -0.00041 -0.00022 -0.00018 -0.00040 0.01650 D19 2.00316 -0.00139 -0.00017 -0.00003 -0.00019 2.00297 D20 -1.96915 -0.00369 -0.00044 -0.00022 -0.00066 -1.96981 D21 -2.67135 0.00270 -0.00072 -0.00060 -0.00132 -2.67268 D22 1.56206 -0.00005 -0.00087 -0.00063 -0.00150 1.56056 D23 -0.60093 0.00146 -0.00091 -0.00071 -0.00162 -0.60255 D24 0.72863 0.00041 0.00106 0.00099 0.00205 0.73068 D25 0.01914 0.00499 -0.00055 0.00020 -0.00036 0.01878 D26 2.78207 0.00732 -0.00057 0.00012 -0.00045 2.78162 D27 -2.74285 -0.00162 -0.00033 0.00005 -0.00027 -2.74312 D28 0.02009 0.00070 -0.00035 -0.00002 -0.00036 0.01973 D29 1.64812 -0.00655 -0.00043 -0.00055 -0.00098 1.64715 D30 -1.84370 -0.00053 -0.00057 -0.00043 -0.00100 -1.84470 D31 -2.22431 0.01071 0.00027 0.00003 0.00029 -2.22402 D32 1.26952 0.00805 0.00033 0.00005 0.00038 1.26990 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002520 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.442151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442260 -0.276162 -0.669085 2 6 0 -0.141724 0.009722 -1.350131 3 1 0 -2.301301 -0.566265 -1.285817 4 1 0 0.527560 -0.815288 -1.007744 5 1 0 -0.231034 -0.102712 -2.462070 6 1 0 0.027237 1.097110 -1.160651 7 6 0 -1.499091 -0.165610 0.665144 8 1 0 -2.409550 -0.355350 1.246174 9 6 0 -0.259007 0.237562 1.397626 10 1 0 -0.434764 0.277463 2.504260 11 1 0 0.443355 -0.613313 1.225493 12 1 0 -0.085778 1.291342 1.073197 13 6 0 1.768619 0.768232 0.728952 14 6 0 1.849312 0.570087 -0.600619 15 1 0 1.660385 1.781270 1.149384 16 1 0 2.146502 0.028819 1.452504 17 1 0 1.828309 1.406663 -1.316735 18 1 0 2.283161 -0.354324 -1.014918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495643 0.000000 3 H 1.096572 2.235995 0.000000 4 H 2.070154 1.116159 2.853383 0.000000 5 H 2.170702 1.121172 2.425790 1.788377 0.000000 6 H 2.070491 1.116630 2.864362 1.982667 1.788845 7 C 1.340007 2.436087 2.147165 2.707020 3.375114 8 H 2.147123 3.466570 2.543066 3.730725 4.308228 9 C 2.436246 2.759680 3.466694 2.740983 3.874767 10 H 3.375154 3.874775 4.308192 3.801887 4.985024 11 H 2.694186 2.713729 3.720487 2.243932 3.783336 12 H 2.707888 2.741933 3.731513 3.023969 3.802972 13 C 3.654451 2.923582 4.733332 2.657795 3.865201 14 C 3.399304 2.200000 4.357566 1.957560 2.871497 15 H 4.143219 3.554371 5.209231 3.560704 4.491042 16 H 4.180116 3.618163 5.256946 3.063709 4.581906 17 H 3.734698 2.415282 4.576798 2.593161 2.798374 18 H 3.742255 2.474866 4.597347 1.815123 2.911826 6 7 8 9 10 6 H 0.000000 7 C 2.694006 0.000000 8 H 3.720265 1.096600 0.000000 9 C 2.713952 1.495622 2.235915 0.000000 10 H 3.783760 2.170588 2.425491 1.121214 0.000000 11 H 2.965195 2.070634 2.864618 1.116660 1.788804 12 H 2.245122 2.070427 2.853319 1.116116 1.788207 13 C 2.590593 3.399127 4.357413 2.200000 2.871841 14 C 1.977712 3.654478 4.733390 2.923792 3.865605 15 H 2.910586 3.742609 4.597704 2.475626 2.913207 16 H 3.530029 3.734714 4.576873 2.415172 2.798383 17 H 1.834134 4.179890 5.256675 3.618209 4.582204 18 H 2.686465 4.142904 5.209037 3.554337 4.491201 11 12 13 14 15 11 H 0.000000 12 H 1.982647 0.000000 13 C 1.977762 1.957278 0.000000 14 C 2.590721 2.658278 1.346674 0.000000 15 H 2.687189 1.815192 1.102145 2.136625 0.000000 16 H 1.834279 2.592473 1.101387 2.143970 1.843712 17 H 3.530060 3.064115 2.143827 1.101418 2.500055 18 H 2.910567 3.560943 2.136812 1.102001 3.103678 16 17 18 16 H 0.000000 17 H 3.109403 0.000000 18 H 2.500729 1.843654 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634477 0.670043 0.007308 2 6 0 -0.317952 1.379731 0.014582 3 1 0 -2.551328 1.271555 0.013384 4 1 0 0.118444 1.146023 -0.985794 5 1 0 -0.455182 2.492124 0.042437 6 1 0 0.133527 1.097971 0.996233 7 6 0 -1.634432 -0.669887 -0.007094 8 1 0 -2.551334 -1.271376 -0.012770 9 6 0 -0.318050 -1.379792 -0.014857 10 1 0 -0.455683 -2.492164 -0.043286 11 1 0 0.133489 -1.097833 -0.996459 12 1 0 0.118758 -1.147077 0.985521 13 6 0 1.764392 -0.672248 0.038228 14 6 0 1.764523 0.672258 -0.038159 15 1 0 1.933423 -1.189361 0.996740 16 1 0 1.949437 -1.306208 -0.843196 17 1 0 1.949422 1.305944 0.843531 18 1 0 1.933009 1.189770 -0.996386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9597563 2.8482073 1.9110340 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6235471665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121285646185 A.U. after 8 cycles Convg = 0.8688D-08 -V/T = 1.0053 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 0.000006530 -0.000006603 -0.000009674 2 6 -0.075724571 -0.021283302 -0.028539179 3 1 -0.000002683 0.000005364 0.000001712 4 1 0.000007462 -0.000030402 0.000020031 5 1 0.000001335 -0.000011212 0.000007260 6 1 0.000006532 -0.000001476 0.000013489 7 6 -0.000038035 0.000013548 0.000022261 8 1 0.000010423 -0.000006310 -0.000006250 9 6 -0.077080445 -0.020233439 0.025497357 10 1 -0.000001554 0.000005265 -0.000014708 11 1 -0.000009739 0.000016659 -0.000014886 12 1 -0.000023687 0.000041191 -0.000049964 13 6 0.077154440 0.020259849 -0.025458236 14 6 0.075683783 0.021321670 0.028541804 15 1 -0.000015438 -0.000079013 0.000002764 16 1 0.000001022 -0.000011232 -0.000006307 17 1 0.000016802 0.000000040 0.000005371 18 1 0.000007821 -0.000000598 -0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.077154440 RMS 0.022775583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070628509 RMS 0.012058163 Search for a local minimum. Step number 20 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.93D-07 DEPred=-1.44D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.20D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00339 0.00470 0.00757 0.01242 0.01539 Eigenvalues --- 0.02016 0.02437 0.02623 0.02826 0.03290 Eigenvalues --- 0.04455 0.05644 0.06598 0.07350 0.07631 Eigenvalues --- 0.08948 0.09588 0.10399 0.10576 0.12378 Eigenvalues --- 0.13152 0.14467 0.14763 0.15387 0.15862 Eigenvalues --- 0.16112 0.16363 0.17956 0.19012 0.23848 Eigenvalues --- 0.28983 0.29727 0.31530 0.32589 0.32812 Eigenvalues --- 0.36375 0.37248 0.37842 0.38887 0.39520 Eigenvalues --- 0.40598 0.45897 0.48276 0.51220 0.63432 Eigenvalues --- 0.814671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.67875132D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.04298 -0.68366 -0.50544 0.06656 0.07956 Iteration 1 RMS(Cart)= 0.00118212 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82635 0.00151 0.00005 0.00009 0.00014 2.82649 R2 2.07222 0.00000 -0.00004 0.00001 -0.00003 2.07219 R3 2.53225 0.00311 0.00006 -0.00003 0.00003 2.53228 R4 2.10924 0.00539 -0.00004 0.00006 0.00001 2.10925 R5 2.11871 -0.00001 -0.00002 -0.00001 -0.00003 2.11868 R6 2.11012 0.00000 0.00000 0.00001 0.00002 2.11014 R7 4.15740 0.07063 0.00000 0.00000 0.00000 4.15740 R8 4.90036 0.00845 0.00193 0.00096 0.00288 4.90324 R9 2.07227 -0.00001 -0.00003 -0.00001 -0.00004 2.07223 R10 2.82632 0.00144 0.00003 0.00000 0.00003 2.82635 R11 2.11879 -0.00001 -0.00012 0.00000 -0.00012 2.11867 R12 2.11018 -0.00002 0.00001 0.00000 0.00001 2.11019 R13 2.10915 0.00641 0.00004 0.00002 0.00005 2.10921 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43022 0.01439 0.00037 -0.00020 0.00016 3.43037 R16 2.54485 -0.00313 0.00000 -0.00006 -0.00005 2.54479 R17 2.08275 -0.00176 0.00005 -0.00002 0.00003 2.08278 R18 2.08132 0.00000 -0.00001 0.00002 0.00000 2.08132 R19 2.08138 -0.00120 0.00000 -0.00002 -0.00003 2.08135 R20 2.08248 0.00001 -0.00001 -0.00001 -0.00002 2.08246 A1 2.06652 -0.00158 0.00001 0.00002 0.00003 2.06655 A2 2.06519 0.00318 -0.00011 0.00004 -0.00007 2.06512 A3 2.15148 -0.00159 0.00009 -0.00005 0.00004 2.15152 A4 1.81362 0.00699 -0.00010 0.00001 -0.00010 1.81352 A5 1.94246 0.00021 0.00000 0.00005 0.00005 1.94251 A6 1.81362 -0.00393 -0.00006 0.00002 -0.00003 1.81359 A7 1.85237 -0.00116 0.00014 -0.00005 0.00009 1.85246 A8 2.18586 -0.00246 0.00000 -0.00008 -0.00008 2.18577 A9 1.85251 0.00060 0.00001 0.00007 0.00008 1.85259 A10 1.19274 0.01263 -0.00030 -0.00013 -0.00044 1.19230 A11 2.15136 -0.00155 0.00006 0.00001 0.00007 2.15144 A12 2.06543 0.00309 -0.00017 -0.00001 -0.00018 2.06525 A13 2.06639 -0.00154 0.00010 0.00001 0.00011 2.06650 A14 1.94228 0.00025 0.00016 0.00002 0.00018 1.94246 A15 1.81380 -0.00286 -0.00008 0.00002 -0.00005 1.81374 A16 1.81403 0.00507 -0.00019 -0.00003 -0.00022 1.81381 A17 1.85236 0.00038 0.00030 0.00003 0.00032 1.85269 A18 1.85212 0.00039 0.00026 0.00002 0.00028 1.85240 A19 2.18584 -0.00301 -0.00042 -0.00006 -0.00047 2.18537 A20 1.97353 0.01622 -0.00038 -0.00038 -0.00078 1.97275 A21 2.11501 0.00503 0.00012 0.00012 0.00023 2.11524 A22 2.12853 -0.00130 0.00012 -0.00015 -0.00003 2.12850 A23 1.98249 -0.00157 -0.00029 0.00011 -0.00017 1.98231 A24 2.12824 0.00441 -0.00015 0.00000 -0.00015 2.12809 A25 2.11553 -0.00012 0.00002 0.00009 0.00011 2.11564 A26 1.98255 -0.00334 0.00010 -0.00011 -0.00001 1.98254 A27 1.40035 0.01183 -0.00066 0.00017 -0.00051 1.39984 A28 0.76883 0.02024 -0.00072 -0.00025 -0.00099 0.76784 D1 -1.97062 -0.00263 -0.00080 0.00005 -0.00074 -1.97136 D2 0.01584 -0.00013 -0.00069 0.00002 -0.00067 0.01518 D3 2.00247 -0.00145 -0.00070 0.00013 -0.00057 2.00189 D4 1.17032 -0.00070 -0.00083 0.00029 -0.00054 1.16977 D5 -3.12641 0.00179 -0.00072 0.00025 -0.00047 -3.12688 D6 -1.13979 0.00047 -0.00073 0.00036 -0.00037 -1.14016 D7 3.14100 -0.00361 0.00013 0.00002 0.00015 3.14115 D8 0.00017 -0.00443 0.00025 -0.00035 -0.00010 0.00007 D9 -0.00129 -0.00159 0.00009 0.00026 0.00036 -0.00093 D10 3.14107 -0.00241 0.00021 -0.00011 0.00011 3.14118 D11 -2.53848 0.00337 0.00056 0.00028 0.00084 -2.53765 D12 1.69463 0.00045 0.00055 0.00024 0.00079 1.69542 D13 -0.46897 0.00282 0.00038 0.00027 0.00065 -0.46833 D14 2.47284 -0.00079 0.00185 0.00040 0.00224 2.47509 D15 -3.12581 0.00037 -0.00085 0.00010 -0.00075 -3.12656 D16 -1.13935 -0.00062 -0.00048 0.00016 -0.00032 -1.13967 D17 1.17106 -0.00291 -0.00112 0.00009 -0.00103 1.17003 D18 0.01650 -0.00041 -0.00074 -0.00025 -0.00098 0.01552 D19 2.00297 -0.00140 -0.00036 -0.00019 -0.00055 2.00241 D20 -1.96981 -0.00369 -0.00100 -0.00026 -0.00126 -1.97107 D21 -2.67268 0.00270 -0.00167 -0.00041 -0.00208 -2.67476 D22 1.56056 -0.00004 -0.00187 -0.00043 -0.00230 1.55826 D23 -0.60255 0.00147 -0.00223 -0.00045 -0.00268 -0.60523 D24 0.73068 0.00043 0.00253 0.00089 0.00341 0.73410 D25 0.01878 0.00499 -0.00045 0.00001 -0.00044 0.01833 D26 2.78162 0.00731 -0.00051 -0.00010 -0.00061 2.78101 D27 -2.74312 -0.00162 -0.00022 -0.00027 -0.00049 -2.74361 D28 0.01973 0.00070 -0.00028 -0.00038 -0.00066 0.01907 D29 1.64715 -0.00653 -0.00118 -0.00055 -0.00172 1.64543 D30 -1.84470 -0.00052 -0.00132 -0.00034 -0.00166 -1.84636 D31 -2.22402 0.01069 0.00033 -0.00005 0.00027 -2.22375 D32 1.26990 0.00804 0.00039 0.00002 0.00040 1.27030 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.995133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442356 -0.276433 -0.669023 2 6 0 -0.141609 0.009132 -1.349958 3 1 0 -2.301359 -0.566504 -1.285795 4 1 0 0.527639 -0.815525 -1.006633 5 1 0 -0.230540 -0.104145 -2.461828 6 1 0 0.027170 1.096674 -1.161152 7 6 0 -1.499336 -0.165380 0.665176 8 1 0 -2.409787 -0.354942 1.246235 9 6 0 -0.259124 0.237859 1.397436 10 1 0 -0.434826 0.279055 2.503969 11 1 0 0.442906 -0.613410 1.225875 12 1 0 -0.085285 1.291121 1.071559 13 6 0 1.768867 0.767589 0.729123 14 6 0 1.849077 0.571064 -0.600689 15 1 0 1.661095 1.780057 1.151082 16 1 0 2.146707 0.027118 1.451616 17 1 0 1.827700 1.408600 -1.315649 18 1 0 2.282991 -0.352681 -1.016379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495715 0.000000 3 H 1.096556 2.236067 0.000000 4 H 2.070140 1.116165 2.853625 0.000000 5 H 2.170790 1.121158 2.425927 1.788432 0.000000 6 H 2.070537 1.116639 2.864219 1.982637 1.788893 7 C 1.340025 2.436113 2.147191 2.706707 3.375166 8 H 2.147161 3.466612 2.543166 3.730418 4.308334 9 C 2.436142 2.759403 3.466621 2.740103 3.874494 10 H 3.375138 3.874479 4.308274 3.801153 4.984748 11 H 2.694143 2.713694 3.720441 2.243239 3.783125 12 H 2.707119 2.740513 3.730801 3.022005 3.801669 13 C 3.654688 2.923654 4.733544 2.657017 3.865193 14 C 3.399478 2.200000 4.357700 1.957962 2.871333 15 H 4.144073 3.555435 5.210159 3.560547 4.492396 16 H 4.179787 3.617393 5.256529 3.061766 4.580784 17 H 3.735068 2.416168 4.577233 2.594683 2.799728 18 H 3.742282 2.474038 4.597235 1.815372 2.910143 6 7 8 9 10 6 H 0.000000 7 C 2.694156 0.000000 8 H 3.720411 1.096578 0.000000 9 C 2.714020 1.495638 2.235985 0.000000 10 H 3.783524 2.170682 2.425760 1.121152 0.000000 11 H 2.965657 2.070609 2.864451 1.116664 1.788975 12 H 2.243981 2.070286 2.853655 1.116144 1.788367 13 C 2.591321 3.399363 4.357594 2.200000 2.871412 14 C 1.977303 3.654673 4.733554 2.923703 3.865279 15 H 2.912584 3.742880 4.597755 2.475137 2.911391 16 H 3.530289 3.734859 4.577094 2.415651 2.799149 17 H 1.833869 4.179743 5.256389 3.617499 4.580871 18 H 2.685203 4.143514 5.209759 3.554939 4.492045 11 12 13 14 15 11 H 0.000000 12 H 1.982433 0.000000 13 C 1.977901 1.956841 0.000000 14 C 2.591646 2.656435 1.346646 0.000000 15 H 2.686683 1.815275 1.102160 2.136751 0.000000 16 H 1.834168 2.593055 1.101388 2.143925 1.843621 17 H 3.530655 3.061384 2.143700 1.101405 2.500100 18 H 2.912318 3.559536 2.136845 1.101991 3.103742 16 17 18 16 H 0.000000 17 H 3.109343 0.000000 18 H 2.500764 1.843628 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634638 0.669944 0.007206 2 6 0 -0.318024 1.379623 0.014105 3 1 0 -2.551473 1.271452 0.013409 4 1 0 0.118408 1.145061 -0.986061 5 1 0 -0.455159 2.492033 0.041157 6 1 0 0.133371 1.098441 0.995972 7 6 0 -1.634543 -0.670007 -0.006799 8 1 0 -2.551363 -1.271584 -0.012317 9 6 0 -0.317992 -1.379630 -0.014642 10 1 0 -0.455184 -2.492022 -0.041926 11 1 0 0.133072 -1.098106 -0.996591 12 1 0 0.119282 -1.145471 0.985228 13 6 0 1.764532 -0.672247 0.037368 14 6 0 1.764549 0.672333 -0.037188 15 1 0 1.933962 -1.190886 0.995003 16 1 0 1.949223 -1.304967 -0.845021 17 1 0 1.949378 1.304690 0.845454 18 1 0 1.933172 1.191267 -0.994610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9604896 2.8479387 1.9109759 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6244846775 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121285397078 A.U. after 9 cycles Convg = 0.2476D-08 -V/T = 1.0053 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 0.000032981 0.000021460 -0.000020493 2 6 -0.075741776 -0.021341901 -0.028498499 3 1 -0.000003572 -0.000002476 -0.000002164 4 1 0.000012046 -0.000029312 0.000015723 5 1 -0.000000321 -0.000010913 0.000008990 6 1 -0.000004764 -0.000010738 0.000005650 7 6 -0.000016363 -0.000011156 0.000005810 8 1 0.000002794 0.000000106 -0.000001336 9 6 -0.077072531 -0.020167251 0.025427689 10 1 -0.000001447 0.000002194 -0.000001500 11 1 -0.000013917 0.000007751 0.000003435 12 1 -0.000053495 0.000047856 -0.000019929 13 6 0.077166219 0.020233608 -0.025387217 14 6 0.075692802 0.021357250 0.028506633 15 1 -0.000016795 -0.000082657 -0.000007341 16 1 0.000004319 -0.000019506 -0.000011460 17 1 0.000010467 0.000009303 -0.000005231 18 1 0.000003353 -0.000003618 -0.000018761 ------------------------------------------------------------------- Cartesian Forces: Max 0.077166219 RMS 0.022772885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070651357 RMS 0.012058642 Search for a local minimum. Step number 21 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.49D-07 DEPred=-2.00D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.76D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00272 0.00460 0.00741 0.01285 0.01659 Eigenvalues --- 0.01929 0.02472 0.02577 0.02825 0.03276 Eigenvalues --- 0.04436 0.05632 0.06571 0.07328 0.07597 Eigenvalues --- 0.08992 0.09200 0.10407 0.10582 0.12204 Eigenvalues --- 0.13378 0.14458 0.14767 0.15443 0.15954 Eigenvalues --- 0.16141 0.16355 0.18071 0.19418 0.24422 Eigenvalues --- 0.29435 0.29724 0.31588 0.32413 0.32906 Eigenvalues --- 0.36341 0.37278 0.37648 0.39070 0.39571 Eigenvalues --- 0.40026 0.45960 0.48212 0.49920 0.61730 Eigenvalues --- 0.811521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.67911267D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49997 0.22567 -0.85701 -0.06870 0.20007 Iteration 1 RMS(Cart)= 0.00131173 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82649 0.00147 0.00005 -0.00010 -0.00005 2.82645 R2 2.07219 0.00000 -0.00003 0.00002 -0.00001 2.07218 R3 2.53228 0.00310 0.00004 0.00001 0.00005 2.53233 R4 2.10925 0.00539 0.00002 0.00005 0.00006 2.10931 R5 2.11868 -0.00001 -0.00004 -0.00001 -0.00005 2.11863 R6 2.11014 -0.00001 0.00003 -0.00004 -0.00001 2.11013 R7 4.15740 0.07065 0.00000 0.00000 0.00000 4.15740 R8 4.90324 0.00843 0.00220 0.00052 0.00271 4.90595 R9 2.07223 0.00000 -0.00004 0.00001 -0.00003 2.07220 R10 2.82635 0.00144 0.00003 0.00003 0.00006 2.82640 R11 2.11867 0.00000 -0.00013 0.00003 -0.00010 2.11857 R12 2.11019 -0.00002 0.00000 -0.00002 -0.00002 2.11017 R13 2.10921 0.00640 0.00010 -0.00001 0.00008 2.10929 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43037 0.01439 0.00026 0.00002 0.00026 3.43064 R16 2.54479 -0.00309 -0.00001 0.00003 0.00002 2.54482 R17 2.08278 -0.00175 0.00001 -0.00003 -0.00002 2.08276 R18 2.08132 0.00001 -0.00001 0.00003 0.00003 2.08135 R19 2.08135 -0.00119 -0.00002 0.00002 0.00000 2.08135 R20 2.08246 0.00001 0.00002 0.00000 0.00002 2.08248 A1 2.06655 -0.00159 0.00003 -0.00001 0.00002 2.06657 A2 2.06512 0.00319 -0.00009 0.00002 -0.00008 2.06504 A3 2.15152 -0.00159 0.00007 -0.00002 0.00005 2.15158 A4 1.81352 0.00699 -0.00012 0.00004 -0.00008 1.81344 A5 1.94251 0.00021 0.00004 -0.00001 0.00003 1.94255 A6 1.81359 -0.00393 -0.00006 -0.00001 -0.00007 1.81352 A7 1.85246 -0.00116 0.00010 -0.00007 0.00003 1.85250 A8 2.18577 -0.00245 -0.00006 0.00003 -0.00003 2.18574 A9 1.85259 0.00059 0.00010 0.00001 0.00012 1.85270 A10 1.19230 0.01264 -0.00032 -0.00005 -0.00038 1.19192 A11 2.15144 -0.00155 0.00008 0.00000 0.00008 2.15152 A12 2.06525 0.00311 -0.00020 0.00003 -0.00017 2.06508 A13 2.06650 -0.00155 0.00012 -0.00003 0.00009 2.06659 A14 1.94246 0.00025 0.00017 -0.00001 0.00015 1.94261 A15 1.81374 -0.00287 -0.00007 -0.00003 -0.00010 1.81365 A16 1.81381 0.00507 -0.00024 0.00006 -0.00019 1.81361 A17 1.85269 0.00037 0.00035 -0.00010 0.00025 1.85294 A18 1.85240 0.00038 0.00025 -0.00005 0.00020 1.85260 A19 2.18537 -0.00299 -0.00042 0.00013 -0.00029 2.18508 A20 1.97275 0.01622 -0.00069 -0.00056 -0.00127 1.97148 A21 2.11524 0.00502 0.00023 0.00005 0.00028 2.11552 A22 2.12850 -0.00130 0.00000 -0.00018 -0.00018 2.12832 A23 1.98231 -0.00155 -0.00021 0.00013 -0.00008 1.98223 A24 2.12809 0.00440 -0.00007 0.00003 -0.00005 2.12804 A25 2.11564 -0.00011 0.00007 0.00010 0.00017 2.11581 A26 1.98254 -0.00335 -0.00005 -0.00010 -0.00014 1.98240 A27 1.39984 0.01184 -0.00048 0.00031 -0.00019 1.39965 A28 0.76784 0.02024 -0.00078 -0.00025 -0.00105 0.76680 D1 -1.97136 -0.00262 -0.00073 0.00004 -0.00069 -1.97205 D2 0.01518 -0.00013 -0.00066 -0.00001 -0.00068 0.01450 D3 2.00189 -0.00146 -0.00056 -0.00001 -0.00057 2.00133 D4 1.16977 -0.00070 -0.00059 -0.00019 -0.00078 1.16899 D5 -3.12688 0.00179 -0.00052 -0.00025 -0.00077 -3.12765 D6 -1.14016 0.00046 -0.00042 -0.00024 -0.00066 -1.14082 D7 3.14115 -0.00361 0.00010 0.00002 0.00012 3.14127 D8 0.00007 -0.00442 0.00013 0.00010 0.00023 0.00030 D9 -0.00093 -0.00159 0.00025 -0.00023 0.00003 -0.00090 D10 3.14118 -0.00240 0.00027 -0.00015 0.00013 3.14131 D11 -2.53765 0.00336 0.00055 0.00026 0.00081 -2.53684 D12 1.69542 0.00045 0.00051 0.00028 0.00079 1.69621 D13 -0.46833 0.00281 0.00031 0.00031 0.00061 -0.46771 D14 2.47509 -0.00080 0.00173 0.00072 0.00246 2.47755 D15 -3.12656 0.00037 -0.00089 -0.00013 -0.00102 -3.12758 D16 -1.13967 -0.00063 -0.00044 -0.00027 -0.00071 -1.14038 D17 1.17003 -0.00290 -0.00112 -0.00010 -0.00122 1.16882 D18 0.01552 -0.00040 -0.00087 -0.00005 -0.00092 0.01460 D19 2.00241 -0.00140 -0.00042 -0.00019 -0.00061 2.00180 D20 -1.97107 -0.00367 -0.00109 -0.00003 -0.00112 -1.97219 D21 -2.67476 0.00271 -0.00188 -0.00011 -0.00199 -2.67675 D22 1.55826 -0.00004 -0.00206 -0.00010 -0.00216 1.55610 D23 -0.60523 0.00149 -0.00248 -0.00002 -0.00250 -0.60773 D24 0.73410 0.00046 0.00292 0.00066 0.00358 0.73767 D25 0.01833 0.00500 -0.00024 -0.00016 -0.00041 0.01793 D26 2.78101 0.00732 -0.00041 -0.00008 -0.00050 2.78051 D27 -2.74361 -0.00161 -0.00027 -0.00019 -0.00046 -2.74407 D28 0.01907 0.00070 -0.00044 -0.00011 -0.00055 0.01852 D29 1.64543 -0.00652 -0.00151 -0.00048 -0.00198 1.64344 D30 -1.84636 -0.00051 -0.00145 -0.00051 -0.00196 -1.84833 D31 -2.22375 0.01068 0.00019 0.00022 0.00041 -2.22334 D32 1.27030 0.00803 0.00032 0.00011 0.00043 1.27073 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003924 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-2.273436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442400 -0.276660 -0.668998 2 6 0 -0.141513 0.008599 -1.349740 3 1 0 -2.301302 -0.566872 -1.285837 4 1 0 0.527775 -0.815633 -1.005369 5 1 0 -0.230000 -0.105698 -2.461515 6 1 0 0.026928 1.096323 -1.161723 7 6 0 -1.499529 -0.165256 0.665191 8 1 0 -2.409983 -0.354651 1.246266 9 6 0 -0.259284 0.238340 1.397264 10 1 0 -0.435034 0.280930 2.503681 11 1 0 0.442473 -0.613303 1.226502 12 1 0 -0.085000 1.291116 1.069906 13 6 0 1.769171 0.766752 0.729317 14 6 0 1.848868 0.572055 -0.600807 15 1 0 1.661784 1.778528 1.153001 16 1 0 2.147107 0.025041 1.450510 17 1 0 1.827054 1.410595 -1.314576 18 1 0 2.282815 -0.350960 -1.018110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495690 0.000000 3 H 1.096551 2.236054 0.000000 4 H 2.070080 1.116197 2.853808 0.000000 5 H 2.170774 1.121132 2.425941 1.788461 0.000000 6 H 2.070456 1.116632 2.863962 1.982642 1.788945 7 C 1.340051 2.436058 2.147242 2.706238 3.375136 8 H 2.147216 3.466577 2.543304 3.729985 4.308357 9 C 2.436068 2.759109 3.466588 2.739154 3.874195 10 H 3.375142 3.874167 4.308383 3.800379 4.984444 11 H 2.694253 2.713821 3.720524 2.242647 3.783035 12 H 2.706334 2.739112 3.730099 3.020042 3.800401 13 C 3.654885 2.923694 4.733724 2.655963 3.865134 14 C 3.399620 2.200000 4.357790 1.958222 2.871111 15 H 4.144809 3.556437 5.211035 3.560086 4.493760 16 H 4.179462 3.616552 5.256072 3.059463 4.579484 17 H 3.735363 2.417041 4.577612 2.596118 2.801087 18 H 3.742276 2.473181 4.597001 1.815556 2.908231 6 7 8 9 10 6 H 0.000000 7 C 2.694303 0.000000 8 H 3.720521 1.096561 0.000000 9 C 2.714123 1.495669 2.236055 0.000000 10 H 3.783313 2.170777 2.426001 1.121098 0.000000 11 H 2.966331 2.070552 2.864227 1.116655 1.789093 12 H 2.242909 2.070194 2.853979 1.116188 1.788493 13 C 2.592308 3.399580 4.357764 2.200000 2.871046 14 C 1.977106 3.654879 4.733738 2.923689 3.865075 15 H 2.914808 3.743013 4.597655 2.474337 2.909257 16 H 3.530802 3.735089 4.577439 2.416412 2.800374 17 H 1.833735 4.179586 5.256091 3.616775 4.579549 18 H 2.684078 4.144166 5.210543 3.555780 4.493216 11 12 13 14 15 11 H 0.000000 12 H 1.982313 0.000000 13 C 1.977846 1.956760 0.000000 14 C 2.592698 2.654841 1.346658 0.000000 15 H 2.685699 1.815415 1.102149 2.136919 0.000000 16 H 1.833968 2.594245 1.101403 2.143845 1.843575 17 H 3.531333 3.058755 2.143685 1.101405 2.500325 18 H 2.914441 3.558479 2.136963 1.102002 3.103889 16 17 18 16 H 0.000000 17 H 3.109324 0.000000 18 H 2.500776 1.843553 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634736 0.669913 0.007092 2 6 0 -0.318082 1.379468 0.013681 3 1 0 -2.551527 1.271480 0.013218 4 1 0 0.118505 1.143935 -0.986226 5 1 0 -0.455082 2.491893 0.039737 6 1 0 0.133048 1.098956 0.995853 7 6 0 -1.634658 -0.670067 -0.006663 8 1 0 -2.551422 -1.271698 -0.012060 9 6 0 -0.317968 -1.379499 -0.014249 10 1 0 -0.454814 -2.491909 -0.040273 11 1 0 0.132721 -1.098643 -0.996551 12 1 0 0.119594 -1.143887 0.985202 13 6 0 1.764649 -0.672289 0.036360 14 6 0 1.764608 0.672416 -0.036148 15 1 0 1.934337 -1.192648 0.993002 16 1 0 1.949079 -1.303507 -0.847177 17 1 0 1.949303 1.303395 0.847507 18 1 0 1.933387 1.192984 -0.992668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9611643 2.8477075 1.9109263 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6253270690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121285144330 A.U. after 8 cycles Convg = 0.9270D-08 -V/T = 1.0053 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 0.000006701 0.000002186 0.000014105 2 6 -0.075700026 -0.021403652 -0.028484211 3 1 -0.000006325 -0.000003184 0.000000460 4 1 0.000006471 -0.000019159 0.000010306 5 1 0.000001249 -0.000006573 -0.000001890 6 1 0.000004366 -0.000006596 0.000000412 7 6 -0.000006139 0.000002043 -0.000011239 8 1 -0.000000439 -0.000000730 0.000001053 9 6 -0.077082541 -0.020095022 0.025362565 10 1 -0.000002847 -0.000000790 0.000011303 11 1 -0.000010122 -0.000000369 0.000015851 12 1 -0.000072213 0.000039316 0.000004043 13 6 0.077184246 0.020172437 -0.025382280 14 6 0.075690970 0.021396985 0.028498386 15 1 -0.000013033 -0.000078122 -0.000013491 16 1 0.000000185 -0.000018929 -0.000016928 17 1 -0.000001390 0.000016731 0.000001852 18 1 0.000000887 0.000003429 -0.000010297 ------------------------------------------------------------------- Cartesian Forces: Max 0.077184246 RMS 0.022769567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070660943 RMS 0.012058502 Search for a local minimum. Step number 22 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.53D-07 DEPred=-2.27D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.99D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00265 0.00481 0.00678 0.01389 0.01592 Eigenvalues --- 0.01871 0.02411 0.02625 0.02978 0.03272 Eigenvalues --- 0.04416 0.05646 0.06426 0.07278 0.07557 Eigenvalues --- 0.08600 0.08825 0.10364 0.10569 0.12101 Eigenvalues --- 0.13078 0.14454 0.14868 0.15461 0.16029 Eigenvalues --- 0.16176 0.16346 0.18005 0.19464 0.23651 Eigenvalues --- 0.29553 0.29860 0.31814 0.32195 0.32895 Eigenvalues --- 0.36321 0.37238 0.37917 0.38769 0.39480 Eigenvalues --- 0.39784 0.45567 0.48280 0.49214 0.62732 Eigenvalues --- 0.820111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.67909456D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.06187 -0.70108 -1.04837 0.73946 -0.05188 Iteration 1 RMS(Cart)= 0.00161241 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82645 0.00151 0.00003 0.00004 0.00007 2.82652 R2 2.07218 0.00001 0.00000 0.00000 0.00000 2.07218 R3 2.53233 0.00308 0.00007 -0.00007 0.00001 2.53233 R4 2.10931 0.00537 0.00011 -0.00003 0.00008 2.10938 R5 2.11863 0.00000 -0.00005 0.00004 -0.00002 2.11862 R6 2.11013 -0.00001 0.00000 -0.00002 -0.00002 2.11011 R7 4.15740 0.07066 0.00000 0.00000 0.00000 4.15740 R8 4.90595 0.00842 0.00254 0.00075 0.00328 4.90923 R9 2.07220 0.00000 -0.00004 0.00001 -0.00003 2.07217 R10 2.82640 0.00143 0.00007 -0.00005 0.00002 2.82643 R11 2.11857 0.00001 -0.00010 0.00006 -0.00005 2.11852 R12 2.11017 -0.00001 -0.00003 0.00000 -0.00003 2.11014 R13 2.10929 0.00638 0.00013 -0.00010 0.00002 2.10931 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43064 0.01439 0.00029 0.00006 0.00033 3.43097 R16 2.54482 -0.00310 -0.00003 0.00000 -0.00003 2.54478 R17 2.08276 -0.00174 -0.00006 -0.00003 -0.00009 2.08267 R18 2.08135 0.00000 0.00004 -0.00002 0.00002 2.08137 R19 2.08135 -0.00118 -0.00001 0.00001 0.00000 2.08135 R20 2.08248 0.00000 0.00003 -0.00003 0.00000 2.08248 A1 2.06657 -0.00159 0.00001 0.00004 0.00005 2.06662 A2 2.06504 0.00319 -0.00004 -0.00001 -0.00005 2.06499 A3 2.15158 -0.00160 0.00002 -0.00002 0.00000 2.15158 A4 1.81344 0.00698 -0.00006 0.00001 -0.00006 1.81338 A5 1.94255 0.00022 0.00008 -0.00003 0.00005 1.94260 A6 1.81352 -0.00392 -0.00006 0.00003 -0.00003 1.81349 A7 1.85250 -0.00116 -0.00001 0.00001 -0.00001 1.85249 A8 2.18574 -0.00245 -0.00009 0.00002 -0.00007 2.18567 A9 1.85270 0.00059 0.00016 -0.00005 0.00012 1.85282 A10 1.19192 0.01263 -0.00034 -0.00015 -0.00050 1.19142 A11 2.15152 -0.00156 0.00009 -0.00002 0.00007 2.15159 A12 2.06508 0.00312 -0.00017 0.00003 -0.00015 2.06493 A13 2.06659 -0.00156 0.00008 -0.00001 0.00008 2.06666 A14 1.94261 0.00025 0.00017 -0.00009 0.00008 1.94269 A15 1.81365 -0.00286 -0.00011 0.00003 -0.00008 1.81357 A16 1.81361 0.00507 -0.00026 0.00012 -0.00015 1.81346 A17 1.85294 0.00036 0.00028 -0.00014 0.00013 1.85307 A18 1.85260 0.00038 0.00018 -0.00006 0.00013 1.85272 A19 2.18508 -0.00298 -0.00023 0.00013 -0.00010 2.18498 A20 1.97148 0.01623 -0.00152 -0.00041 -0.00194 1.96954 A21 2.11552 0.00500 0.00033 0.00004 0.00036 2.11589 A22 2.12832 -0.00131 -0.00026 -0.00009 -0.00035 2.12797 A23 1.98223 -0.00154 -0.00004 0.00011 0.00008 1.98231 A24 2.12804 0.00439 0.00007 -0.00018 -0.00011 2.12793 A25 2.11581 -0.00011 0.00016 0.00008 0.00024 2.11605 A26 1.98240 -0.00334 -0.00024 0.00007 -0.00017 1.98223 A27 1.39965 0.01185 -0.00004 0.00034 0.00029 1.39994 A28 0.76680 0.02026 -0.00101 -0.00015 -0.00118 0.76562 D1 -1.97205 -0.00261 -0.00059 0.00016 -0.00044 -1.97249 D2 0.01450 -0.00013 -0.00061 0.00016 -0.00045 0.01405 D3 2.00133 -0.00145 -0.00042 0.00011 -0.00031 2.00102 D4 1.16899 -0.00069 -0.00067 0.00030 -0.00037 1.16862 D5 -3.12765 0.00179 -0.00068 0.00030 -0.00038 -3.12803 D6 -1.14082 0.00047 -0.00049 0.00025 -0.00024 -1.14106 D7 3.14127 -0.00360 0.00022 -0.00016 0.00006 3.14133 D8 0.00030 -0.00442 0.00012 -0.00018 -0.00005 0.00024 D9 -0.00090 -0.00159 0.00014 -0.00002 0.00013 -0.00078 D10 3.14131 -0.00240 0.00005 -0.00003 0.00002 3.14132 D11 -2.53684 0.00337 0.00081 0.00024 0.00105 -2.53578 D12 1.69621 0.00045 0.00076 0.00027 0.00102 1.69724 D13 -0.46771 0.00282 0.00061 0.00031 0.00092 -0.46680 D14 2.47755 -0.00082 0.00233 0.00044 0.00277 2.48031 D15 -3.12758 0.00037 -0.00098 0.00033 -0.00065 -3.12823 D16 -1.14038 -0.00063 -0.00064 0.00014 -0.00050 -1.14089 D17 1.16882 -0.00289 -0.00112 0.00037 -0.00075 1.16807 D18 0.01460 -0.00040 -0.00107 0.00031 -0.00076 0.01385 D19 2.00180 -0.00140 -0.00073 0.00012 -0.00061 2.00119 D20 -1.97219 -0.00366 -0.00121 0.00036 -0.00085 -1.97304 D21 -2.67675 0.00271 -0.00199 0.00003 -0.00195 -2.67870 D22 1.55610 -0.00003 -0.00213 0.00011 -0.00202 1.55408 D23 -0.60773 0.00150 -0.00254 0.00027 -0.00227 -0.61000 D24 0.73767 0.00048 0.00369 0.00013 0.00382 0.74149 D25 0.01793 0.00501 -0.00038 -0.00001 -0.00039 0.01753 D26 2.78051 0.00731 -0.00046 -0.00009 -0.00056 2.77995 D27 -2.74407 -0.00160 -0.00048 -0.00023 -0.00071 -2.74477 D28 0.01852 0.00071 -0.00056 -0.00031 -0.00087 0.01765 D29 1.64344 -0.00649 -0.00207 -0.00035 -0.00241 1.64103 D30 -1.84833 -0.00049 -0.00203 -0.00018 -0.00222 -1.85054 D31 -2.22334 0.01067 0.00035 0.00007 0.00041 -2.22293 D32 1.27073 0.00803 0.00035 0.00014 0.00048 1.27121 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005250 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-2.906250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442385 -0.277105 -0.668919 2 6 0 -0.141344 0.007898 -1.349556 3 1 0 -2.301172 -0.567696 -1.285738 4 1 0 0.528040 -0.815902 -1.004209 5 1 0 -0.229419 -0.107414 -2.461250 6 1 0 0.026796 1.095796 -1.162330 7 6 0 -1.499748 -0.164924 0.665199 8 1 0 -2.410217 -0.354092 1.246297 9 6 0 -0.259524 0.239163 1.397058 10 1 0 -0.435400 0.283114 2.503376 11 1 0 0.442001 -0.612843 1.227252 12 1 0 -0.084944 1.291474 1.068330 13 6 0 1.769578 0.765619 0.729531 14 6 0 1.848633 0.573207 -0.600947 15 1 0 1.662503 1.776477 1.155357 16 1 0 2.147614 0.022263 1.448987 17 1 0 1.826206 1.413032 -1.313186 18 1 0 2.282715 -0.348820 -1.020288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495728 0.000000 3 H 1.096551 2.236121 0.000000 4 H 2.070096 1.116238 2.853998 0.000000 5 H 2.170837 1.121123 2.426077 1.788482 0.000000 6 H 2.070460 1.116623 2.863891 1.982634 1.789009 7 C 1.340054 2.436055 2.147245 2.706033 3.375163 8 H 2.147249 3.466594 2.543368 3.729798 4.308438 9 C 2.435970 2.758865 3.466517 2.738521 3.873959 10 H 3.375102 3.873925 4.308406 3.799895 4.984220 11 H 2.694271 2.713955 3.720505 2.242332 3.783029 12 H 2.705756 2.738050 3.729587 3.018642 3.799433 13 C 3.655084 2.923759 4.733924 2.654897 3.865134 14 C 3.399773 2.200000 4.357922 1.958625 2.870936 15 H 4.145541 3.557573 5.211987 3.559657 4.495360 16 H 4.178905 3.615437 5.255328 3.056749 4.577888 17 H 3.735683 2.418052 4.578131 2.597854 2.802749 18 H 3.742322 2.472191 4.596780 1.815849 2.906108 6 7 8 9 10 6 H 0.000000 7 C 2.694367 0.000000 8 H 3.720577 1.096546 0.000000 9 C 2.714087 1.495680 2.236103 0.000000 10 H 3.783052 2.170822 2.426144 1.121073 0.000000 11 H 2.966808 2.070489 2.863993 1.116640 1.789151 12 H 2.242012 2.070092 2.854199 1.116199 1.788566 13 C 2.593346 3.399785 4.357921 2.200000 2.870760 14 C 1.976700 3.655081 4.733920 2.923685 3.864943 15 H 2.917283 3.742876 4.597242 2.473042 2.906627 16 H 3.531193 3.735320 4.577832 2.417448 2.802096 17 H 1.833377 4.179224 5.255564 3.615752 4.577961 18 H 2.682585 4.145082 5.211626 3.557002 4.494852 11 12 13 14 15 11 H 0.000000 12 H 1.982259 0.000000 13 C 1.977459 1.957181 0.000000 14 C 2.593770 2.653510 1.346642 0.000000 15 H 2.683960 1.815591 1.102101 2.137079 0.000000 16 H 1.833478 2.596173 1.101412 2.143633 1.843588 17 H 3.531858 3.055959 2.143605 1.101405 2.500520 18 H 2.917083 3.557907 2.137089 1.102002 3.104027 16 17 18 16 H 0.000000 17 H 3.109203 0.000000 18 H 2.500655 1.843451 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634815 0.669920 0.006790 2 6 0 -0.318064 1.379376 0.013241 3 1 0 -2.551583 1.271524 0.012647 4 1 0 0.118746 1.143046 -0.986424 5 1 0 -0.454911 2.491830 0.038449 6 1 0 0.132796 1.099399 0.995680 7 6 0 -1.634786 -0.670068 -0.006444 8 1 0 -2.551515 -1.271727 -0.011757 9 6 0 -0.318004 -1.379358 -0.013682 10 1 0 -0.454638 -2.491794 -0.038600 11 1 0 0.132393 -1.099223 -0.996307 12 1 0 0.119696 -1.142552 0.985438 13 6 0 1.764745 -0.672403 0.035000 14 6 0 1.764702 0.672428 -0.034817 15 1 0 1.934523 -1.195006 0.990347 16 1 0 1.948800 -1.301547 -0.850105 17 1 0 1.949180 1.301541 0.850213 18 1 0 1.933843 1.195142 -0.990102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9617503 2.8474851 1.9108590 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6258475944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121284797562 A.U. after 9 cycles Convg = 0.2662D-08 -V/T = 1.0053 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 0.000011131 0.000008985 -0.000005461 2 6 -0.075683317 -0.021499128 -0.028454524 3 1 -0.000001101 -0.000003428 -0.000001795 4 1 -0.000004712 -0.000004584 0.000007641 5 1 -0.000002121 -0.000000969 0.000000299 6 1 -0.000001087 -0.000006503 -0.000005819 7 6 0.000005645 -0.000006776 -0.000013634 8 1 -0.000004812 0.000000954 0.000003209 9 6 -0.077109194 -0.020012208 0.025340932 10 1 -0.000001351 -0.000001426 0.000016367 11 1 -0.000010864 -0.000008110 0.000020642 12 1 -0.000071425 0.000043194 0.000012018 13 6 0.077189188 0.020070172 -0.025356403 14 6 0.075690917 0.021461096 0.028450593 15 1 -0.000000957 -0.000058997 -0.000009081 16 1 0.000006551 -0.000012231 -0.000006378 17 1 -0.000008826 0.000027472 0.000003567 18 1 -0.000003665 0.000002487 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.077189188 RMS 0.022767500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070678935 RMS 0.012059252 Search for a local minimum. Step number 23 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.47D-07 DEPred=-2.91D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.47D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00487 0.00689 0.01332 0.01632 Eigenvalues --- 0.01859 0.02482 0.02532 0.03149 0.03296 Eigenvalues --- 0.04395 0.05559 0.05781 0.07331 0.07529 Eigenvalues --- 0.07845 0.08610 0.10311 0.10565 0.11811 Eigenvalues --- 0.12851 0.14442 0.14867 0.15469 0.16030 Eigenvalues --- 0.16181 0.16427 0.17071 0.19313 0.22366 Eigenvalues --- 0.29568 0.29776 0.31796 0.32349 0.32921 Eigenvalues --- 0.36385 0.37222 0.38497 0.38950 0.39462 Eigenvalues --- 0.40468 0.45321 0.48331 0.49133 0.62843 Eigenvalues --- 0.826981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.67959225D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.60164 -1.47887 -1.09897 1.21428 -0.23808 Iteration 1 RMS(Cart)= 0.00201303 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82652 0.00149 -0.00003 -0.00005 -0.00008 2.82643 R2 2.07218 0.00000 0.00002 -0.00001 0.00001 2.07219 R3 2.53233 0.00309 -0.00002 0.00003 0.00001 2.53234 R4 2.10938 0.00534 0.00010 -0.00005 0.00005 2.10943 R5 2.11862 0.00000 -0.00001 0.00000 -0.00001 2.11861 R6 2.11011 -0.00001 -0.00005 0.00001 -0.00004 2.11008 R7 4.15740 0.07068 0.00000 0.00000 0.00000 4.15740 R8 4.90923 0.00841 0.00329 0.00060 0.00388 4.91311 R9 2.07217 0.00001 -0.00001 0.00001 0.00000 2.07218 R10 2.82643 0.00144 0.00001 0.00009 0.00010 2.82653 R11 2.11852 0.00002 0.00001 0.00004 0.00005 2.11857 R12 2.11014 0.00000 -0.00005 0.00002 -0.00003 2.11011 R13 2.10931 0.00637 -0.00002 0.00001 -0.00001 2.10930 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43097 0.01439 0.00043 0.00018 0.00060 3.43157 R16 2.54478 -0.00308 0.00002 -0.00003 -0.00002 2.54477 R17 2.08267 -0.00171 -0.00016 0.00002 -0.00013 2.08254 R18 2.08137 0.00001 0.00002 0.00003 0.00005 2.08142 R19 2.08135 -0.00118 0.00003 0.00000 0.00003 2.08139 R20 2.08248 0.00000 0.00001 -0.00005 -0.00003 2.08245 A1 2.06662 -0.00160 0.00006 -0.00006 0.00000 2.06662 A2 2.06499 0.00320 -0.00005 0.00006 0.00001 2.06500 A3 2.15158 -0.00160 -0.00001 0.00001 -0.00001 2.15157 A4 1.81338 0.00697 -0.00002 0.00004 0.00001 1.81339 A5 1.94260 0.00021 0.00003 -0.00004 -0.00001 1.94259 A6 1.81349 -0.00392 -0.00003 0.00001 -0.00002 1.81347 A7 1.85249 -0.00116 -0.00007 0.00003 -0.00003 1.85246 A8 2.18567 -0.00244 -0.00002 0.00002 0.00000 2.18567 A9 1.85282 0.00058 0.00012 -0.00006 0.00005 1.85287 A10 1.19142 0.01262 -0.00050 -0.00004 -0.00056 1.19086 A11 2.15159 -0.00157 0.00007 -0.00007 0.00000 2.15159 A12 2.06493 0.00313 -0.00011 0.00013 0.00001 2.06494 A13 2.06666 -0.00157 0.00004 -0.00005 -0.00001 2.06665 A14 1.94269 0.00025 -0.00001 0.00001 0.00000 1.94269 A15 1.81357 -0.00286 -0.00009 -0.00003 -0.00012 1.81345 A16 1.81346 0.00506 -0.00006 -0.00002 -0.00008 1.81338 A17 1.85307 0.00036 -0.00003 -0.00007 -0.00010 1.85297 A18 1.85272 0.00037 0.00000 -0.00005 -0.00005 1.85267 A19 2.18498 -0.00297 0.00018 0.00015 0.00034 2.18531 A20 1.96954 0.01626 -0.00254 -0.00020 -0.00275 1.96679 A21 2.11589 0.00498 0.00040 -0.00008 0.00032 2.11621 A22 2.12797 -0.00129 -0.00052 0.00005 -0.00047 2.12750 A23 1.98231 -0.00154 0.00024 -0.00009 0.00015 1.98246 A24 2.12793 0.00438 -0.00010 -0.00007 -0.00017 2.12776 A25 2.11605 -0.00011 0.00031 -0.00001 0.00030 2.11635 A26 1.98223 -0.00333 -0.00024 0.00010 -0.00014 1.98208 A27 1.39994 0.01184 0.00081 0.00003 0.00082 1.40076 A28 0.76562 0.02027 -0.00122 -0.00015 -0.00140 0.76422 D1 -1.97249 -0.00261 -0.00020 0.00009 -0.00011 -1.97260 D2 0.01405 -0.00012 -0.00028 0.00013 -0.00015 0.01390 D3 2.00102 -0.00145 -0.00015 0.00004 -0.00010 2.00092 D4 1.16862 -0.00069 -0.00029 0.00020 -0.00009 1.16852 D5 -3.12803 0.00179 -0.00037 0.00024 -0.00013 -3.12816 D6 -1.14106 0.00046 -0.00024 0.00015 -0.00008 -1.14114 D7 3.14133 -0.00360 -0.00005 0.00003 -0.00001 3.14132 D8 0.00024 -0.00441 0.00007 -0.00015 -0.00008 0.00016 D9 -0.00078 -0.00159 -0.00014 0.00015 0.00001 -0.00077 D10 3.14132 -0.00240 -0.00002 -0.00004 -0.00006 3.14127 D11 -2.53578 0.00336 0.00110 0.00023 0.00133 -2.53446 D12 1.69724 0.00045 0.00111 0.00024 0.00134 1.69858 D13 -0.46680 0.00282 0.00102 0.00029 0.00130 -0.46549 D14 2.48031 -0.00084 0.00295 0.00023 0.00318 2.48349 D15 -3.12823 0.00038 -0.00057 -0.00003 -0.00061 -3.12884 D16 -1.14089 -0.00063 -0.00067 -0.00012 -0.00079 -1.14167 D17 1.16807 -0.00288 -0.00054 0.00003 -0.00051 1.16756 D18 0.01385 -0.00040 -0.00046 -0.00021 -0.00067 0.01318 D19 2.00119 -0.00141 -0.00055 -0.00030 -0.00085 2.00034 D20 -1.97304 -0.00365 -0.00043 -0.00015 -0.00057 -1.97361 D21 -2.67870 0.00272 -0.00165 0.00014 -0.00151 -2.68021 D22 1.55408 -0.00003 -0.00161 0.00016 -0.00145 1.55262 D23 -0.61000 0.00150 -0.00171 0.00018 -0.00153 -0.61153 D24 0.74149 0.00050 0.00371 0.00029 0.00400 0.74550 D25 0.01753 0.00501 -0.00033 -0.00023 -0.00056 0.01697 D26 2.77995 0.00730 -0.00047 -0.00017 -0.00064 2.77931 D27 -2.74477 -0.00158 -0.00078 0.00019 -0.00059 -2.74536 D28 0.01765 0.00071 -0.00091 0.00025 -0.00067 0.01698 D29 1.64103 -0.00646 -0.00266 -0.00001 -0.00267 1.63836 D30 -1.85054 -0.00048 -0.00241 -0.00037 -0.00278 -1.85332 D31 -2.22293 0.01066 0.00051 0.00001 0.00051 -2.22243 D32 1.27121 0.00803 0.00052 -0.00003 0.00049 1.27170 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006763 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-3.781122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442206 -0.277727 -0.668872 2 6 0 -0.141130 0.007052 -1.349440 3 1 0 -2.300793 -0.569019 -1.285644 4 1 0 0.528446 -0.816254 -1.003204 5 1 0 -0.228907 -0.109314 -2.461043 6 1 0 0.026621 1.095147 -1.163125 7 6 0 -1.499892 -0.164484 0.665146 8 1 0 -2.410445 -0.353409 1.246195 9 6 0 -0.259871 0.240424 1.397004 10 1 0 -0.436190 0.285838 2.503220 11 1 0 0.441452 -0.612019 1.228684 12 1 0 -0.085174 1.292313 1.067007 13 6 0 1.770053 0.764017 0.729726 14 6 0 1.848375 0.574514 -0.601205 15 1 0 1.663377 1.773755 1.158122 16 1 0 2.148478 0.018684 1.446971 17 1 0 1.825174 1.416004 -1.311478 18 1 0 2.282564 -0.346275 -1.023101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495684 0.000000 3 H 1.096555 2.236085 0.000000 4 H 2.070086 1.116263 2.854031 0.000000 5 H 2.170791 1.121119 2.426026 1.788475 0.000000 6 H 2.070391 1.116604 2.863794 1.982639 1.789026 7 C 1.340058 2.436025 2.147248 2.705984 3.375130 8 H 2.147253 3.466561 2.543368 3.729759 4.308399 9 C 2.436029 2.758898 3.466578 2.738432 3.873991 10 H 3.375180 3.873987 4.308482 3.800018 4.984277 11 H 2.694556 2.714659 3.720699 2.242900 3.783672 12 H 2.705519 2.737561 3.729409 3.018004 3.798993 13 C 3.655121 2.923790 4.733972 2.653655 3.865172 14 C 3.399826 2.200000 4.357950 1.959095 2.870840 15 H 4.146218 3.558842 5.212987 3.559149 4.497226 16 H 4.178237 3.614188 5.254388 3.053683 4.576125 17 H 3.735965 2.419284 4.578710 2.599905 2.804878 18 H 3.742204 2.470957 4.596271 1.816097 2.903673 6 7 8 9 10 6 H 0.000000 7 C 2.694344 0.000000 8 H 3.720541 1.096548 0.000000 9 C 2.714201 1.495733 2.236146 0.000000 10 H 3.783022 2.170891 2.426197 1.121100 0.000000 11 H 2.967701 2.070429 2.863652 1.116622 1.789090 12 H 2.241619 2.070067 2.854364 1.116193 1.788550 13 C 2.594626 3.399827 4.357975 2.200000 2.870791 14 C 1.976260 3.655223 4.734077 2.923895 3.865233 15 H 2.920217 3.742468 4.596587 2.471245 2.903681 16 H 3.531806 3.735693 4.578487 2.419052 2.804914 17 H 1.832962 4.178642 5.254806 3.614592 4.576348 18 H 2.680781 4.146107 5.212878 3.558807 4.497347 11 12 13 14 15 11 H 0.000000 12 H 1.982410 0.000000 13 C 1.976768 1.958244 0.000000 14 C 2.595339 2.652692 1.346634 0.000000 15 H 2.681416 1.815907 1.102032 2.137202 0.000000 16 H 1.832860 2.599173 1.101439 2.143370 1.843646 17 H 3.532702 3.053181 2.143511 1.101422 2.500618 18 H 2.920762 3.558048 2.137246 1.101984 3.104135 16 17 18 16 H 0.000000 17 H 3.109031 0.000000 18 H 2.500487 1.843364 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634766 0.670055 0.006301 2 6 0 -0.317987 1.379366 0.012800 3 1 0 -2.551480 1.271751 0.011586 4 1 0 0.119176 1.142403 -0.986590 5 1 0 -0.454741 2.491844 0.037261 6 1 0 0.132473 1.099911 0.995549 7 6 0 -1.634870 -0.669944 -0.006248 8 1 0 -2.551661 -1.271512 -0.011528 9 6 0 -0.318120 -1.379413 -0.012820 10 1 0 -0.454880 -2.491886 -0.036569 11 1 0 0.132055 -1.100441 -0.995857 12 1 0 0.119537 -1.141651 0.986086 13 6 0 1.764727 -0.672567 0.033180 14 6 0 1.764830 0.672431 -0.033175 15 1 0 1.934571 -1.197921 0.986926 16 1 0 1.948585 -1.299039 -0.853891 17 1 0 1.949047 1.299102 0.853661 18 1 0 1.934425 1.197869 -0.986863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9616605 2.8474276 1.9107618 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6247213913 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121284344564 A.U. after 9 cycles Convg = 0.4704D-08 -V/T = 1.0053 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 -0.000014102 0.000006599 0.000020418 2 6 -0.075627537 -0.021594196 -0.028453731 3 1 -0.000001844 -0.000001949 0.000000066 4 1 -0.000012261 0.000004620 0.000013310 5 1 -0.000000343 0.000003187 -0.000003880 6 1 0.000003359 0.000000782 -0.000006799 7 6 0.000023428 -0.000003990 0.000001657 8 1 -0.000001942 0.000001479 0.000002520 9 6 -0.077185187 -0.019930520 0.025334503 10 1 -0.000002904 -0.000000999 0.000001630 11 1 -0.000003534 0.000001548 0.000008747 12 1 -0.000040953 0.000040377 0.000000563 13 6 0.077212096 0.019935526 -0.025352065 14 6 0.075665364 0.021547622 0.028412459 15 1 0.000009198 -0.000035391 0.000006717 16 1 -0.000005346 -0.000000416 0.000001207 17 1 -0.000018863 0.000028623 0.000009789 18 1 0.000001372 -0.000002900 0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.077212096 RMS 0.022767239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070689014 RMS 0.012058876 Search for a local minimum. Step number 24 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.53D-07 DEPred=-3.78D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.19D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00313 0.00483 0.00648 0.01423 0.01597 Eigenvalues --- 0.01853 0.02415 0.02679 0.03233 0.03298 Eigenvalues --- 0.04050 0.04657 0.05633 0.07345 0.07491 Eigenvalues --- 0.07534 0.08534 0.10141 0.10538 0.11466 Eigenvalues --- 0.12765 0.14519 0.14934 0.15500 0.16013 Eigenvalues --- 0.16119 0.16182 0.16418 0.19029 0.21900 Eigenvalues --- 0.29660 0.30080 0.31633 0.32341 0.32945 Eigenvalues --- 0.36515 0.37223 0.38397 0.38970 0.39462 Eigenvalues --- 0.41217 0.45354 0.48316 0.49158 0.63361 Eigenvalues --- 0.826791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.67921682D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30094 0.56267 -0.86015 -0.15923 0.15578 Iteration 1 RMS(Cart)= 0.00187542 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82643 0.00152 0.00001 0.00005 0.00007 2.82650 R2 2.07219 0.00000 0.00001 -0.00001 0.00000 2.07219 R3 2.53234 0.00308 0.00000 -0.00002 -0.00002 2.53232 R4 2.10943 0.00531 0.00008 -0.00008 -0.00001 2.10943 R5 2.11861 0.00000 -0.00001 0.00001 0.00000 2.11861 R6 2.11008 0.00000 -0.00003 -0.00001 -0.00004 2.11004 R7 4.15740 0.07069 0.00000 0.00000 0.00000 4.15740 R8 4.91311 0.00839 0.00356 0.00035 0.00390 4.91701 R9 2.07218 0.00000 -0.00002 0.00001 0.00000 2.07217 R10 2.82653 0.00141 0.00004 -0.00012 -0.00008 2.82644 R11 2.11857 0.00000 -0.00001 0.00001 0.00001 2.11858 R12 2.11011 0.00000 -0.00004 -0.00001 -0.00004 2.11007 R13 2.10930 0.00637 0.00001 -0.00001 -0.00001 2.10929 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43157 0.01438 0.00044 0.00022 0.00065 3.43222 R16 2.54477 -0.00307 -0.00002 0.00006 0.00004 2.54481 R17 2.08254 -0.00168 -0.00012 0.00003 -0.00009 2.08245 R18 2.08142 0.00000 0.00003 0.00000 0.00003 2.08144 R19 2.08139 -0.00120 0.00001 0.00000 0.00001 2.08140 R20 2.08245 0.00000 -0.00001 -0.00001 -0.00002 2.08243 A1 2.06662 -0.00160 0.00004 -0.00002 0.00003 2.06664 A2 2.06500 0.00320 -0.00003 0.00001 -0.00002 2.06497 A3 2.15157 -0.00160 -0.00001 0.00000 0.00000 2.15157 A4 1.81339 0.00695 -0.00003 0.00004 0.00001 1.81340 A5 1.94259 0.00022 0.00004 -0.00002 0.00001 1.94261 A6 1.81347 -0.00391 -0.00003 0.00003 0.00000 1.81347 A7 1.85246 -0.00115 -0.00003 0.00004 0.00001 1.85247 A8 2.18567 -0.00244 -0.00005 0.00002 -0.00002 2.18564 A9 1.85287 0.00058 0.00010 -0.00011 -0.00001 1.85286 A10 1.19086 0.01260 -0.00054 -0.00007 -0.00062 1.19024 A11 2.15159 -0.00157 0.00005 -0.00002 0.00004 2.15163 A12 2.06494 0.00314 -0.00010 0.00005 -0.00006 2.06489 A13 2.06665 -0.00157 0.00005 -0.00003 0.00002 2.06667 A14 1.94269 0.00024 0.00004 -0.00007 -0.00003 1.94266 A15 1.81345 -0.00285 -0.00010 0.00002 -0.00007 1.81338 A16 1.81338 0.00507 -0.00012 0.00010 -0.00003 1.81335 A17 1.85297 0.00036 0.00004 -0.00007 -0.00004 1.85293 A18 1.85267 0.00037 0.00005 -0.00004 0.00001 1.85269 A19 2.18531 -0.00298 0.00009 0.00005 0.00014 2.18545 A20 1.96679 0.01631 -0.00239 0.00004 -0.00236 1.96442 A21 2.11621 0.00497 0.00037 0.00001 0.00038 2.11658 A22 2.12750 -0.00127 -0.00044 0.00011 -0.00033 2.12717 A23 1.98246 -0.00154 0.00014 -0.00010 0.00004 1.98250 A24 2.12776 0.00436 -0.00012 -0.00011 -0.00023 2.12753 A25 2.11635 -0.00012 0.00028 -0.00002 0.00026 2.11660 A26 1.98208 -0.00331 -0.00019 0.00014 -0.00005 1.98204 A27 1.40076 0.01181 0.00058 -0.00005 0.00050 1.40126 A28 0.76422 0.02029 -0.00129 -0.00007 -0.00138 0.76284 D1 -1.97260 -0.00261 -0.00030 -0.00010 -0.00040 -1.97300 D2 0.01390 -0.00012 -0.00033 -0.00004 -0.00037 0.01352 D3 2.00092 -0.00145 -0.00021 -0.00017 -0.00038 2.00054 D4 1.16852 -0.00070 -0.00027 -0.00035 -0.00062 1.16791 D5 -3.12816 0.00179 -0.00030 -0.00029 -0.00059 -3.12875 D6 -1.14114 0.00046 -0.00018 -0.00042 -0.00059 -1.14174 D7 3.14132 -0.00359 0.00002 0.00005 0.00008 3.14139 D8 0.00016 -0.00440 -0.00005 0.00025 0.00020 0.00037 D9 -0.00077 -0.00158 0.00006 -0.00021 -0.00015 -0.00092 D10 3.14127 -0.00239 -0.00002 -0.00001 -0.00003 3.14124 D11 -2.53446 0.00336 0.00118 0.00026 0.00145 -2.53301 D12 1.69858 0.00045 0.00117 0.00025 0.00142 1.70000 D13 -0.46549 0.00281 0.00109 0.00036 0.00144 -0.46405 D14 2.48349 -0.00087 0.00300 0.00038 0.00338 2.48687 D15 -3.12884 0.00037 -0.00063 0.00005 -0.00058 -3.12942 D16 -1.14167 -0.00063 -0.00062 -0.00005 -0.00067 -1.14234 D17 1.16756 -0.00288 -0.00064 0.00007 -0.00057 1.16700 D18 0.01318 -0.00040 -0.00070 0.00024 -0.00046 0.01271 D19 2.00034 -0.00140 -0.00070 0.00014 -0.00056 1.99979 D20 -1.97361 -0.00365 -0.00071 0.00026 -0.00045 -1.97406 D21 -2.68021 0.00270 -0.00182 0.00010 -0.00172 -2.68193 D22 1.55262 -0.00004 -0.00183 0.00015 -0.00168 1.55094 D23 -0.61153 0.00149 -0.00201 0.00025 -0.00176 -0.61328 D24 0.74550 0.00051 0.00398 -0.00015 0.00384 0.74933 D25 0.01697 0.00501 -0.00044 -0.00015 -0.00060 0.01637 D26 2.77931 0.00729 -0.00058 -0.00010 -0.00068 2.77863 D27 -2.74536 -0.00156 -0.00071 -0.00017 -0.00088 -2.74624 D28 0.01698 0.00071 -0.00086 -0.00011 -0.00097 0.01601 D29 1.63836 -0.00643 -0.00262 0.00006 -0.00257 1.63580 D30 -1.85332 -0.00045 -0.00250 0.00011 -0.00239 -1.85571 D31 -2.22243 0.01063 0.00046 0.00008 0.00054 -2.22188 D32 1.27170 0.00803 0.00050 0.00005 0.00055 1.27226 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006080 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-3.540581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442144 -0.278143 -0.668797 2 6 0 -0.140898 0.006142 -1.349326 3 1 0 -2.300604 -0.569956 -1.285501 4 1 0 0.528757 -0.816620 -1.001961 5 1 0 -0.228316 -0.111483 -2.460825 6 1 0 0.026576 1.094461 -1.164189 7 6 0 -1.500026 -0.164080 0.665131 8 1 0 -2.410641 -0.352646 1.246198 9 6 0 -0.260153 0.241437 1.396812 10 1 0 -0.436758 0.288105 2.502934 11 1 0 0.440971 -0.611368 1.229654 12 1 0 -0.085247 1.292927 1.065675 13 6 0 1.770521 0.762669 0.729969 14 6 0 1.848084 0.575852 -0.601408 15 1 0 1.664276 1.771347 1.160837 16 1 0 2.149059 0.015467 1.445228 17 1 0 1.824083 1.418917 -1.309795 18 1 0 2.282390 -0.343781 -1.025674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495720 0.000000 3 H 1.096555 2.236134 0.000000 4 H 2.070122 1.116261 2.854211 0.000000 5 H 2.170833 1.121118 2.426100 1.788480 0.000000 6 H 2.070409 1.116585 2.863699 1.982607 1.789004 7 C 1.340047 2.436030 2.147237 2.705728 3.375147 8 H 2.147264 3.466584 2.543389 3.729550 4.308447 9 C 2.435941 2.758780 3.466498 2.737878 3.873878 10 H 3.375102 3.873880 4.308414 3.799595 4.984177 11 H 2.694676 2.714965 3.720747 2.242753 3.783843 12 H 2.705147 2.736996 3.729097 3.017003 3.798557 13 C 3.655277 2.923923 4.734139 2.652492 3.865315 14 C 3.399918 2.200000 4.358035 1.959603 2.870766 15 H 4.147025 3.560270 5.214072 3.558746 4.499266 16 H 4.177565 3.612967 5.253485 3.050653 4.574416 17 H 3.736191 2.420464 4.579220 2.601972 2.807016 18 H 3.742167 2.469721 4.595922 1.816416 2.901252 6 7 8 9 10 6 H 0.000000 7 C 2.694597 0.000000 8 H 3.720767 1.096547 0.000000 9 C 2.714515 1.495689 2.236117 0.000000 10 H 3.783210 2.170836 2.426141 1.121103 0.000000 11 H 2.968512 2.070319 2.863373 1.116599 1.789051 12 H 2.241470 2.070001 2.854462 1.116188 1.788558 13 C 2.596009 3.399933 4.358043 2.200000 2.870662 14 C 1.975745 3.655333 4.734183 2.923932 3.865261 15 H 2.923351 3.742247 4.596040 2.469764 2.900961 16 H 3.532453 3.735855 4.578863 2.420271 2.807049 17 H 1.832349 4.178027 5.253991 3.613339 4.574608 18 H 2.678884 4.147021 5.214021 3.560259 4.499347 11 12 13 14 15 11 H 0.000000 12 H 1.982457 0.000000 13 C 1.976200 1.959017 0.000000 14 C 2.596584 2.651628 1.346655 0.000000 15 H 2.679280 1.816253 1.101983 2.137405 0.000000 16 H 1.832200 2.601556 1.101453 2.143208 1.843640 17 H 3.533250 3.050290 2.143400 1.101429 2.500753 18 H 2.923855 3.557845 2.137411 1.101975 3.104298 16 17 18 16 H 0.000000 17 H 3.108928 0.000000 18 H 2.500439 1.843333 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634814 0.670041 0.006032 2 6 0 -0.317993 1.379352 0.012218 3 1 0 -2.551535 1.271731 0.010929 4 1 0 0.119421 1.141484 -0.986845 5 1 0 -0.454717 2.491855 0.035665 6 1 0 0.132221 1.100764 0.995303 7 6 0 -1.634908 -0.669952 -0.006033 8 1 0 -2.551670 -1.271563 -0.011128 9 6 0 -0.318152 -1.379320 -0.012139 10 1 0 -0.454873 -2.491823 -0.034902 11 1 0 0.131775 -1.101218 -0.995510 12 1 0 0.119569 -1.140653 0.986517 13 6 0 1.764816 -0.672685 0.031574 14 6 0 1.764895 0.672488 -0.031596 15 1 0 1.934829 -1.200639 0.983796 16 1 0 1.948259 -1.296763 -0.857287 17 1 0 1.948785 1.296856 0.856940 18 1 0 1.934877 1.200437 -0.983817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9618859 2.8473133 1.9106893 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6245467112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121283994784 A.U. after 9 cycles Convg = 0.2802D-08 -V/T = 1.0053 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 0.000004331 -0.000015564 -0.000010250 2 6 -0.075627755 -0.021676847 -0.028440362 3 1 0.000000208 0.000004640 -0.000002888 4 1 -0.000010372 0.000001713 0.000019489 5 1 -0.000002678 0.000002407 -0.000002187 6 1 -0.000004510 0.000005540 -0.000002139 7 6 -0.000007931 0.000006064 -0.000007050 8 1 -0.000003902 -0.000001715 0.000001132 9 6 -0.077199418 -0.019844221 0.025361464 10 1 0.000001099 0.000002488 0.000003593 11 1 0.000003244 -0.000002947 0.000002643 12 1 -0.000022689 0.000045205 -0.000008439 13 6 0.077216779 0.019814746 -0.025370881 14 6 0.075649797 0.021639006 0.028426593 15 1 0.000016559 -0.000018640 0.000007674 16 1 0.000004091 0.000006775 0.000003750 17 1 -0.000016352 0.000032449 0.000010698 18 1 -0.000000500 -0.000001098 0.000007161 ------------------------------------------------------------------- Cartesian Forces: Max 0.077216779 RMS 0.022768154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070717982 RMS 0.012060471 Search for a local minimum. Step number 25 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.50D-07 DEPred=-3.54D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 9.18D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00288 0.00490 0.00657 0.01460 0.01604 Eigenvalues --- 0.01892 0.02477 0.02535 0.03089 0.03294 Eigenvalues --- 0.03765 0.04637 0.05635 0.07318 0.07458 Eigenvalues --- 0.07601 0.08620 0.10045 0.10574 0.11302 Eigenvalues --- 0.12746 0.14495 0.14851 0.15519 0.15600 Eigenvalues --- 0.15979 0.16120 0.16429 0.19022 0.21866 Eigenvalues --- 0.29713 0.30150 0.31610 0.32371 0.32970 Eigenvalues --- 0.36562 0.37211 0.38490 0.39090 0.39549 Eigenvalues --- 0.41476 0.45453 0.48203 0.49272 0.63528 Eigenvalues --- 0.826251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.68009619D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02577 0.51891 -0.41346 0.12852 -0.25975 Iteration 1 RMS(Cart)= 0.00177108 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82650 0.00149 -0.00005 0.00005 0.00000 2.82650 R2 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R3 2.53232 0.00310 0.00002 -0.00002 0.00000 2.53232 R4 2.10943 0.00530 0.00005 -0.00005 0.00000 2.10943 R5 2.11861 0.00000 -0.00002 0.00002 0.00000 2.11861 R6 2.11004 0.00000 -0.00003 0.00002 -0.00001 2.11003 R7 4.15740 0.07072 0.00000 0.00000 0.00000 4.15740 R8 4.91701 0.00838 0.00335 0.00030 0.00364 4.92066 R9 2.07217 0.00000 -0.00001 0.00001 0.00000 2.07218 R10 2.82644 0.00145 0.00007 0.00003 0.00009 2.82654 R11 2.11858 0.00000 0.00000 0.00001 0.00000 2.11858 R12 2.11007 0.00000 -0.00003 0.00002 -0.00001 2.11006 R13 2.10929 0.00637 0.00002 0.00002 0.00004 2.10933 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43222 0.01436 0.00045 0.00015 0.00060 3.43282 R16 2.54481 -0.00310 -0.00001 -0.00003 -0.00004 2.54477 R17 2.08245 -0.00165 -0.00009 0.00005 -0.00004 2.08241 R18 2.08144 0.00000 0.00004 -0.00002 0.00001 2.08146 R19 2.08140 -0.00120 0.00002 0.00000 0.00002 2.08142 R20 2.08243 0.00000 -0.00001 -0.00002 -0.00003 2.08240 A1 2.06664 -0.00160 0.00001 0.00000 0.00001 2.06666 A2 2.06497 0.00320 -0.00002 -0.00001 -0.00004 2.06493 A3 2.15157 -0.00160 0.00001 0.00001 0.00003 2.15160 A4 1.81340 0.00694 -0.00002 -0.00001 -0.00003 1.81337 A5 1.94261 0.00021 0.00001 0.00000 0.00001 1.94262 A6 1.81347 -0.00391 -0.00003 -0.00001 -0.00004 1.81343 A7 1.85247 -0.00114 -0.00001 0.00005 0.00004 1.85251 A8 2.18564 -0.00243 -0.00002 0.00005 0.00003 2.18567 A9 1.85286 0.00058 0.00007 -0.00007 0.00000 1.85286 A10 1.19024 0.01259 -0.00049 -0.00003 -0.00052 1.18972 A11 2.15163 -0.00157 0.00003 -0.00003 0.00001 2.15164 A12 2.06489 0.00314 -0.00006 0.00004 -0.00003 2.06485 A13 2.06667 -0.00157 0.00003 -0.00001 0.00002 2.06669 A14 1.94266 0.00025 0.00005 0.00000 0.00006 1.94272 A15 1.81338 -0.00285 -0.00010 0.00005 -0.00006 1.81332 A16 1.81335 0.00505 -0.00012 0.00008 -0.00004 1.81330 A17 1.85293 0.00036 0.00003 -0.00002 0.00001 1.85294 A18 1.85269 0.00037 0.00004 -0.00002 0.00002 1.85271 A19 2.18545 -0.00298 0.00010 -0.00007 0.00003 2.18548 A20 1.96442 0.01635 -0.00214 0.00012 -0.00204 1.96239 A21 2.11658 0.00494 0.00030 -0.00003 0.00027 2.11686 A22 2.12717 -0.00127 -0.00036 0.00010 -0.00026 2.12691 A23 1.98250 -0.00153 0.00007 -0.00012 -0.00005 1.98245 A24 2.12753 0.00435 -0.00013 -0.00011 -0.00024 2.12729 A25 2.11660 -0.00012 0.00024 -0.00003 0.00022 2.11682 A26 1.98204 -0.00331 -0.00014 0.00014 0.00000 1.98203 A27 1.40126 0.01180 0.00045 -0.00015 0.00027 1.40153 A28 0.76284 0.02031 -0.00122 -0.00010 -0.00134 0.76151 D1 -1.97300 -0.00261 -0.00031 -0.00023 -0.00054 -1.97353 D2 0.01352 -0.00013 -0.00033 -0.00018 -0.00051 0.01302 D3 2.00054 -0.00146 -0.00025 -0.00027 -0.00052 2.00002 D4 1.16791 -0.00070 -0.00032 0.00004 -0.00027 1.16764 D5 -3.12875 0.00179 -0.00034 0.00009 -0.00024 -3.12900 D6 -1.14174 0.00046 -0.00026 0.00000 -0.00026 -1.14200 D7 3.14139 -0.00359 0.00004 -0.00013 -0.00009 3.14130 D8 0.00037 -0.00441 0.00001 -0.00027 -0.00025 0.00012 D9 -0.00092 -0.00158 0.00002 0.00016 0.00018 -0.00074 D10 3.14124 -0.00239 0.00000 0.00002 0.00003 3.14126 D11 -2.53301 0.00335 0.00111 0.00017 0.00128 -2.53173 D12 1.70000 0.00045 0.00111 0.00015 0.00126 1.70126 D13 -0.46405 0.00280 0.00103 0.00017 0.00120 -0.46285 D14 2.48687 -0.00089 0.00282 0.00036 0.00318 2.49005 D15 -3.12942 0.00037 -0.00070 0.00026 -0.00044 -3.12985 D16 -1.14234 -0.00062 -0.00070 0.00026 -0.00044 -1.14278 D17 1.16700 -0.00288 -0.00070 0.00024 -0.00046 1.16654 D18 0.01271 -0.00040 -0.00072 0.00013 -0.00059 0.01212 D19 1.99979 -0.00139 -0.00072 0.00013 -0.00059 1.99920 D20 -1.97406 -0.00365 -0.00072 0.00011 -0.00061 -1.97467 D21 -2.68193 0.00270 -0.00164 0.00003 -0.00160 -2.68353 D22 1.55094 -0.00004 -0.00166 0.00001 -0.00165 1.54929 D23 -0.61328 0.00149 -0.00183 0.00013 -0.00170 -0.61498 D24 0.74933 0.00054 0.00371 -0.00001 0.00370 0.75303 D25 0.01637 0.00502 -0.00048 -0.00026 -0.00074 0.01564 D26 2.77863 0.00727 -0.00057 -0.00024 -0.00081 2.77781 D27 -2.74624 -0.00154 -0.00056 -0.00004 -0.00060 -2.74684 D28 0.01601 0.00072 -0.00065 -0.00003 -0.00068 0.01534 D29 1.63580 -0.00640 -0.00235 0.00009 -0.00227 1.63353 D30 -1.85571 -0.00043 -0.00238 -0.00007 -0.00245 -1.85816 D31 -2.22188 0.01061 0.00045 0.00008 0.00053 -2.22136 D32 1.27226 0.00802 0.00046 0.00009 0.00055 1.27281 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005612 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-3.063377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442057 -0.278721 -0.668759 2 6 0 -0.140704 0.005297 -1.349195 3 1 0 -2.300390 -0.570920 -1.285457 4 1 0 0.529080 -0.816923 -1.000799 5 1 0 -0.227760 -0.113427 -2.460606 6 1 0 0.026339 1.093846 -1.165056 7 6 0 -1.500224 -0.163648 0.665072 8 1 0 -2.410938 -0.351855 1.246103 9 6 0 -0.260421 0.242360 1.396700 10 1 0 -0.437293 0.290340 2.502724 11 1 0 0.440471 -0.610855 1.230684 12 1 0 -0.085142 1.293436 1.064380 13 6 0 1.770925 0.761352 0.730155 14 6 0 1.847796 0.577111 -0.601601 15 1 0 1.665255 1.769089 1.163310 16 1 0 2.149718 0.012497 1.443561 17 1 0 1.823070 1.421694 -1.308168 18 1 0 2.282207 -0.341428 -1.028085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495721 0.000000 3 H 1.096555 2.236143 0.000000 4 H 2.070096 1.116261 2.854374 0.000000 5 H 2.170842 1.121119 2.426123 1.788505 0.000000 6 H 2.070372 1.116580 2.863496 1.982617 1.789001 7 C 1.340048 2.436003 2.147253 2.705544 3.375136 8 H 2.147271 3.466568 2.543424 3.729419 4.308457 9 C 2.435962 2.758709 3.466535 2.737406 3.873817 10 H 3.375157 3.873822 4.308505 3.799287 4.984133 11 H 2.694830 2.715361 3.720870 2.242728 3.784123 12 H 2.704934 2.736373 3.728925 3.015932 3.798043 13 C 3.655402 2.923977 4.734263 2.651288 3.865350 14 C 3.400014 2.200000 4.358105 1.960026 2.870657 15 H 4.147939 3.561620 5.215213 3.558331 4.501127 16 H 4.177026 3.611865 5.252749 3.047835 4.572830 17 H 3.736483 2.421625 4.579732 2.603899 2.809023 18 H 3.742084 2.468568 4.595552 1.816670 2.898971 6 7 8 9 10 6 H 0.000000 7 C 2.694634 0.000000 8 H 3.720761 1.096549 0.000000 9 C 2.714748 1.495739 2.236179 0.000000 10 H 3.783278 2.170920 2.426269 1.121105 0.000000 11 H 2.969357 2.070316 2.863189 1.116596 1.789053 12 H 2.241127 2.070024 2.854703 1.116208 1.788588 13 C 2.597299 3.400041 4.358143 2.200000 2.870554 14 C 1.975400 3.655465 4.734322 2.924012 3.865321 15 H 2.926310 3.742188 4.595716 2.468522 2.898523 16 H 3.533120 3.736194 4.579445 2.421528 2.809208 17 H 1.831996 4.177471 5.253246 3.612212 4.572975 18 H 2.677259 4.147911 5.215136 3.561649 4.501269 11 12 13 14 15 11 H 0.000000 12 H 1.982485 0.000000 13 C 1.975750 1.959542 0.000000 14 C 2.597902 2.650446 1.346636 0.000000 15 H 2.677456 1.816569 1.101963 2.137533 0.000000 16 H 1.831778 2.603686 1.101461 2.143043 1.843599 17 H 3.533922 3.047410 2.143252 1.101439 2.500759 18 H 2.926878 3.557461 2.137508 1.101960 3.104372 16 17 18 16 H 0.000000 17 H 3.108785 0.000000 18 H 2.500370 1.843326 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634878 0.670041 0.005630 2 6 0 -0.318028 1.379301 0.011711 3 1 0 -2.551582 1.271758 0.010275 4 1 0 0.119679 1.140627 -0.987031 5 1 0 -0.454699 2.491829 0.034289 6 1 0 0.131810 1.101414 0.995161 7 6 0 -1.634970 -0.669959 -0.005729 8 1 0 -2.551729 -1.271581 -0.010610 9 6 0 -0.318147 -1.379309 -0.011521 10 1 0 -0.454773 -2.491846 -0.033234 11 1 0 0.131470 -1.102055 -0.995268 12 1 0 0.119797 -1.139665 0.986826 13 6 0 1.764881 -0.672721 0.030027 14 6 0 1.764947 0.672572 -0.030101 15 1 0 1.935249 -1.203081 0.980825 16 1 0 1.948110 -1.294556 -0.860458 17 1 0 1.948561 1.294725 0.860056 18 1 0 1.935272 1.202877 -0.980933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9620672 2.8471723 1.9106035 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6238654555 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121283699938 A.U. after 9 cycles Convg = 0.3564D-08 -V/T = 1.0053 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 -0.000002126 0.000008626 -0.000008024 2 6 -0.075605473 -0.021758718 -0.028436027 3 1 0.000001938 -0.000000233 -0.000000880 4 1 -0.000006552 0.000001496 0.000022803 5 1 -0.000001219 0.000001638 -0.000000082 6 1 0.000000407 0.000003954 -0.000000240 7 6 0.000016399 -0.000002166 0.000014873 8 1 0.000000843 0.000000701 0.000001196 9 6 -0.077243190 -0.019760813 0.025333325 10 1 -0.000002452 0.000001272 -0.000003103 11 1 0.000000279 0.000001782 0.000000492 12 1 -0.000019959 0.000035282 -0.000008658 13 6 0.077241055 0.019737945 -0.025332238 14 6 0.075630552 0.021714351 0.028389001 15 1 0.000013470 -0.000014280 0.000008727 16 1 -0.000001666 0.000001646 0.000007493 17 1 -0.000022096 0.000030081 0.000008363 18 1 -0.000000210 -0.000002564 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.077243190 RMS 0.022767723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070729138 RMS 0.012060227 Search for a local minimum. Step number 26 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.95D-07 DEPred=-3.06D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 8.56D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00463 0.00675 0.01356 0.01667 Eigenvalues --- 0.01891 0.02410 0.02707 0.02945 0.03294 Eigenvalues --- 0.03667 0.04614 0.05643 0.07314 0.07450 Eigenvalues --- 0.07666 0.08813 0.10011 0.10537 0.11241 Eigenvalues --- 0.12838 0.14548 0.14889 0.15386 0.15584 Eigenvalues --- 0.15960 0.16114 0.16416 0.18987 0.21723 Eigenvalues --- 0.29711 0.30319 0.31581 0.32376 0.32954 Eigenvalues --- 0.36638 0.37229 0.38488 0.39502 0.39723 Eigenvalues --- 0.41616 0.45576 0.48056 0.49321 0.63400 Eigenvalues --- 0.822871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.67988052D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68177 0.04828 -0.92205 -0.18005 0.37205 Iteration 1 RMS(Cart)= 0.00160348 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82650 0.00150 0.00004 -0.00006 -0.00002 2.82648 R2 2.07219 0.00000 0.00000 -0.00001 -0.00001 2.07218 R3 2.53232 0.00310 -0.00002 0.00003 0.00001 2.53234 R4 2.10943 0.00529 -0.00004 0.00001 -0.00003 2.10939 R5 2.11861 0.00000 0.00001 -0.00001 0.00000 2.11861 R6 2.11003 0.00000 -0.00002 0.00001 -0.00001 2.11002 R7 4.15740 0.07073 0.00000 0.00000 0.00000 4.15740 R8 4.92066 0.00836 0.00337 0.00015 0.00351 4.92416 R9 2.07218 0.00000 0.00001 -0.00001 0.00000 2.07218 R10 2.82654 0.00141 -0.00002 -0.00002 -0.00004 2.82650 R11 2.11858 0.00000 0.00001 -0.00001 0.00000 2.11858 R12 2.11006 0.00000 -0.00002 0.00000 -0.00002 2.11004 R13 2.10933 0.00636 0.00001 0.00003 0.00003 2.10936 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43282 0.01436 0.00065 0.00005 0.00068 3.43350 R16 2.54477 -0.00307 0.00002 0.00001 0.00003 2.54480 R17 2.08241 -0.00164 -0.00003 0.00002 -0.00002 2.08239 R18 2.08146 0.00000 0.00001 0.00002 0.00004 2.08149 R19 2.08142 -0.00121 0.00002 0.00000 0.00002 2.08144 R20 2.08240 0.00000 -0.00003 0.00000 -0.00003 2.08238 A1 2.06666 -0.00161 0.00001 -0.00002 -0.00001 2.06665 A2 2.06493 0.00321 -0.00003 0.00000 -0.00003 2.06491 A3 2.15160 -0.00160 0.00002 0.00001 0.00003 2.15163 A4 1.81337 0.00693 0.00000 -0.00002 -0.00002 1.81334 A5 1.94262 0.00021 0.00000 0.00001 0.00001 1.94263 A6 1.81343 -0.00390 -0.00001 -0.00003 -0.00004 1.81339 A7 1.85251 -0.00114 0.00004 0.00002 0.00006 1.85257 A8 2.18567 -0.00243 0.00003 -0.00003 0.00000 2.18567 A9 1.85286 0.00058 -0.00006 0.00005 -0.00001 1.85285 A10 1.18972 0.01258 -0.00051 -0.00002 -0.00055 1.18918 A11 2.15164 -0.00157 0.00001 0.00000 0.00001 2.15164 A12 2.06485 0.00315 -0.00001 0.00001 0.00000 2.06486 A13 2.06669 -0.00157 0.00000 -0.00001 -0.00001 2.06669 A14 1.94272 0.00024 -0.00001 0.00000 -0.00001 1.94271 A15 1.81332 -0.00284 -0.00004 0.00001 -0.00002 1.81330 A16 1.81330 0.00505 0.00002 -0.00004 -0.00003 1.81328 A17 1.85294 0.00037 -0.00005 0.00005 0.00000 1.85294 A18 1.85271 0.00038 -0.00001 0.00000 -0.00001 1.85270 A19 2.18548 -0.00297 0.00009 -0.00003 0.00006 2.18554 A20 1.96239 0.01637 -0.00186 0.00004 -0.00184 1.96054 A21 2.11686 0.00493 0.00027 -0.00002 0.00024 2.11710 A22 2.12691 -0.00126 -0.00020 0.00003 -0.00017 2.12674 A23 1.98245 -0.00153 -0.00006 -0.00002 -0.00008 1.98237 A24 2.12729 0.00434 -0.00026 -0.00002 -0.00028 2.12701 A25 2.11682 -0.00011 0.00019 0.00003 0.00022 2.11704 A26 1.98203 -0.00331 0.00005 0.00000 0.00005 1.98209 A27 1.40153 0.01179 0.00028 -0.00005 0.00022 1.40175 A28 0.76151 0.02033 -0.00121 -0.00002 -0.00125 0.76025 D1 -1.97353 -0.00260 -0.00047 -0.00009 -0.00056 -1.97409 D2 0.01302 -0.00013 -0.00042 -0.00007 -0.00049 0.01252 D3 2.00002 -0.00145 -0.00050 -0.00003 -0.00053 1.99949 D4 1.16764 -0.00070 -0.00048 -0.00018 -0.00066 1.16698 D5 -3.12900 0.00178 -0.00043 -0.00016 -0.00060 -3.12960 D6 -1.14200 0.00046 -0.00051 -0.00012 -0.00063 -1.14263 D7 3.14130 -0.00358 -0.00002 0.00008 0.00006 3.14136 D8 0.00012 -0.00439 0.00001 0.00013 0.00015 0.00027 D9 -0.00074 -0.00158 -0.00003 -0.00002 -0.00005 -0.00078 D10 3.14126 -0.00239 0.00000 0.00003 0.00004 3.14130 D11 -2.53173 0.00334 0.00128 0.00004 0.00132 -2.53042 D12 1.70126 0.00044 0.00126 0.00003 0.00129 1.70255 D13 -0.46285 0.00279 0.00128 -0.00003 0.00124 -0.46161 D14 2.49005 -0.00092 0.00300 0.00014 0.00314 2.49320 D15 -3.12985 0.00037 -0.00036 -0.00015 -0.00052 -3.13037 D16 -1.14278 -0.00062 -0.00045 -0.00008 -0.00053 -1.14331 D17 1.16654 -0.00287 -0.00035 -0.00014 -0.00049 1.16605 D18 0.01212 -0.00040 -0.00033 -0.00011 -0.00043 0.01169 D19 1.99920 -0.00139 -0.00042 -0.00004 -0.00045 1.99875 D20 -1.97467 -0.00364 -0.00032 -0.00009 -0.00041 -1.97508 D21 -2.68353 0.00269 -0.00133 -0.00003 -0.00136 -2.68489 D22 1.54929 -0.00004 -0.00132 -0.00002 -0.00134 1.54796 D23 -0.61498 0.00148 -0.00130 -0.00007 -0.00138 -0.61636 D24 0.75303 0.00055 0.00313 0.00006 0.00319 0.75623 D25 0.01564 0.00503 -0.00068 -0.00002 -0.00071 0.01493 D26 2.77781 0.00727 -0.00072 0.00002 -0.00071 2.77711 D27 -2.74684 -0.00152 -0.00068 0.00002 -0.00066 -2.74750 D28 0.01534 0.00072 -0.00071 0.00006 -0.00066 0.01468 D29 1.63353 -0.00637 -0.00201 0.00001 -0.00200 1.63153 D30 -1.85816 -0.00041 -0.00205 -0.00002 -0.00207 -1.86023 D31 -2.22136 0.01059 0.00051 0.00007 0.00057 -2.22079 D32 1.27281 0.00802 0.00050 0.00003 0.00053 1.27333 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004974 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-2.892875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441993 -0.279064 -0.668738 2 6 0 -0.140511 0.004466 -1.349109 3 1 0 -2.300227 -0.571581 -1.285416 4 1 0 0.529304 -0.817242 -0.999622 5 1 0 -0.227237 -0.115414 -2.460422 6 1 0 0.026249 1.093237 -1.166056 7 6 0 -1.500326 -0.163294 0.665032 8 1 0 -2.411120 -0.351155 1.246052 9 6 0 -0.260645 0.243139 1.396588 10 1 0 -0.437806 0.292208 2.502518 11 1 0 0.440077 -0.610394 1.231570 12 1 0 -0.085093 1.293887 1.063315 13 6 0 1.771288 0.760204 0.730335 14 6 0 1.847517 0.578281 -0.601792 15 1 0 1.666150 1.767099 1.165550 16 1 0 2.150234 0.009866 1.442127 17 1 0 1.822087 1.424274 -1.306663 18 1 0 2.281981 -0.339270 -1.030306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495711 0.000000 3 H 1.096551 2.236127 0.000000 4 H 2.070056 1.116243 2.854519 0.000000 5 H 2.170840 1.121119 2.426112 1.788534 0.000000 6 H 2.070331 1.116575 2.863278 1.982598 1.788987 7 C 1.340055 2.435981 2.147274 2.705202 3.375131 8 H 2.147283 3.466553 2.543465 3.729126 4.308464 9 C 2.435949 2.758668 3.466527 2.736832 3.873783 10 H 3.375146 3.873785 4.308502 3.798837 4.984101 11 H 2.695021 2.715703 3.721021 2.242536 3.784325 12 H 2.704691 2.735958 3.728716 3.014972 3.797769 13 C 3.655497 2.924073 4.734357 2.650210 3.865454 14 C 3.400058 2.200000 4.358131 1.960469 2.870596 15 H 4.148728 3.562922 5.216206 3.557978 4.502937 16 H 4.176521 3.610892 5.252064 3.045268 4.571427 17 H 3.736646 2.422694 4.580106 2.605755 2.810966 18 H 3.741970 2.467440 4.595181 1.816941 2.896812 6 7 8 9 10 6 H 0.000000 7 C 2.694844 0.000000 8 H 3.720927 1.096550 0.000000 9 C 2.715164 1.495717 2.236155 0.000000 10 H 3.783574 2.170895 2.426230 1.121105 0.000000 11 H 2.970223 2.070273 2.862995 1.116585 1.789043 12 H 2.241150 2.069997 2.854812 1.116225 1.788595 13 C 2.598532 3.400084 4.358167 2.200000 2.870496 14 C 1.974991 3.655520 4.734381 2.924070 3.865395 15 H 2.929121 3.742125 4.595390 2.467462 2.896449 16 H 3.533783 3.736369 4.579818 2.422567 2.811067 17 H 1.831499 4.176886 5.252479 3.611151 4.571493 18 H 2.675599 4.148612 5.216047 3.562859 4.502982 11 12 13 14 15 11 H 0.000000 12 H 1.982523 0.000000 13 C 1.975322 1.960062 0.000000 14 C 2.599048 2.649463 1.346651 0.000000 15 H 2.675833 1.816930 1.101955 2.137681 0.000000 16 H 1.831309 2.605552 1.101480 2.142974 1.843557 17 H 3.534466 3.044853 2.143112 1.101451 2.500736 18 H 2.929539 3.557175 2.137640 1.101946 3.104485 16 17 18 16 H 0.000000 17 H 3.108710 0.000000 18 H 2.500435 1.843357 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634919 0.670016 0.005426 2 6 0 -0.318085 1.379288 0.011151 3 1 0 -2.551623 1.271729 0.009867 4 1 0 0.119811 1.139706 -0.987270 5 1 0 -0.454760 2.491835 0.032762 6 1 0 0.131522 1.102244 0.994940 7 6 0 -1.634964 -0.669994 -0.005502 8 1 0 -2.551698 -1.271657 -0.010159 9 6 0 -0.318136 -1.379291 -0.010997 10 1 0 -0.454734 -2.491848 -0.031821 11 1 0 0.131250 -1.102788 -0.995050 12 1 0 0.119962 -1.138862 0.987113 13 6 0 1.764947 -0.672753 0.028671 14 6 0 1.764967 0.672673 -0.028738 15 1 0 1.935656 -1.205259 0.978196 16 1 0 1.947916 -1.292641 -0.863248 17 1 0 1.948291 1.292787 0.862915 18 1 0 1.935553 1.205115 -0.978312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9621286 2.8471191 1.9105471 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6235106501 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121283413757 A.U. after 9 cycles Convg = 0.2883D-08 -V/T = 1.0053 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 -0.000006518 -0.000005606 0.000003746 2 6 -0.075588775 -0.021812517 -0.028435418 3 1 -0.000001453 0.000001428 0.000000463 4 1 0.000005412 -0.000007421 0.000026324 5 1 0.000000994 -0.000000371 0.000001249 6 1 -0.000000860 0.000003158 0.000002011 7 6 -0.000005089 0.000002432 -0.000000534 8 1 0.000000285 -0.000000999 -0.000000492 9 6 -0.077252611 -0.019679650 0.025333492 10 1 -0.000000325 0.000001127 -0.000002064 11 1 0.000001235 0.000001586 -0.000002019 12 1 -0.000009894 0.000028277 -0.000011465 13 6 0.077260391 0.019663224 -0.025328395 14 6 0.075608591 0.021792439 0.028403345 15 1 0.000009432 -0.000015811 0.000003953 16 1 -0.000002131 0.000002920 -0.000001184 17 1 -0.000018806 0.000025533 0.000005919 18 1 0.000000123 0.000000252 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.077260391 RMS 0.022767229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070750786 RMS 0.012061257 Search for a local minimum. Step number 27 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.86D-07 DEPred=-2.89D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 7.94D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00480 0.00653 0.01386 0.01627 Eigenvalues --- 0.01860 0.02479 0.02585 0.02850 0.03280 Eigenvalues --- 0.03677 0.04625 0.05655 0.07314 0.07424 Eigenvalues --- 0.07663 0.08853 0.09967 0.10564 0.11224 Eigenvalues --- 0.12759 0.14490 0.14853 0.15156 0.15566 Eigenvalues --- 0.15960 0.16113 0.16402 0.19068 0.21899 Eigenvalues --- 0.29751 0.30340 0.31553 0.32369 0.32972 Eigenvalues --- 0.36603 0.37203 0.38451 0.39129 0.39611 Eigenvalues --- 0.41522 0.45822 0.47967 0.49274 0.63714 Eigenvalues --- 0.819581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.68045579D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23183 0.43676 -0.45523 -0.43898 0.22562 Iteration 1 RMS(Cart)= 0.00150224 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82648 0.00151 0.00003 0.00001 0.00004 2.82652 R2 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R3 2.53234 0.00309 0.00000 0.00001 0.00000 2.53234 R4 2.10939 0.00529 -0.00002 0.00003 0.00001 2.10940 R5 2.11861 0.00000 0.00000 -0.00001 -0.00001 2.11860 R6 2.11002 0.00000 -0.00001 0.00000 -0.00001 2.11001 R7 4.15740 0.07075 0.00000 0.00000 0.00000 4.15740 R8 4.92416 0.00835 0.00321 -0.00004 0.00316 4.92732 R9 2.07218 0.00000 0.00000 -0.00001 0.00000 2.07218 R10 2.82650 0.00143 0.00001 0.00000 0.00002 2.82651 R11 2.11858 0.00000 -0.00001 -0.00001 -0.00001 2.11857 R12 2.11004 0.00000 -0.00001 0.00000 -0.00001 2.11002 R13 2.10936 0.00634 0.00003 0.00001 0.00004 2.10940 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43350 0.01434 0.00056 -0.00001 0.00054 3.43404 R16 2.54480 -0.00309 -0.00001 0.00000 0.00000 2.54480 R17 2.08239 -0.00163 -0.00002 0.00000 -0.00002 2.08237 R18 2.08149 0.00000 0.00001 0.00000 0.00001 2.08151 R19 2.08144 -0.00122 0.00001 0.00000 0.00002 2.08146 R20 2.08238 0.00000 -0.00002 0.00000 -0.00002 2.08235 A1 2.06665 -0.00161 0.00001 0.00001 0.00002 2.06668 A2 2.06491 0.00322 -0.00004 -0.00001 -0.00005 2.06486 A3 2.15163 -0.00161 0.00003 0.00000 0.00003 2.15165 A4 1.81334 0.00692 -0.00003 -0.00001 -0.00004 1.81330 A5 1.94263 0.00021 0.00001 0.00002 0.00003 1.94266 A6 1.81339 -0.00389 -0.00003 -0.00002 -0.00005 1.81334 A7 1.85257 -0.00114 0.00005 0.00000 0.00005 1.85261 A8 2.18567 -0.00243 0.00001 -0.00002 -0.00001 2.18567 A9 1.85285 0.00058 -0.00002 0.00004 0.00002 1.85287 A10 1.18918 0.01257 -0.00048 0.00002 -0.00047 1.18871 A11 2.15164 -0.00158 0.00002 0.00001 0.00002 2.15167 A12 2.06486 0.00315 -0.00004 -0.00001 -0.00005 2.06481 A13 2.06669 -0.00157 0.00002 0.00000 0.00002 2.06671 A14 1.94271 0.00024 0.00003 0.00000 0.00003 1.94274 A15 1.81330 -0.00284 -0.00003 0.00000 -0.00003 1.81327 A16 1.81328 0.00504 -0.00002 -0.00001 -0.00004 1.81324 A17 1.85294 0.00037 0.00002 0.00002 0.00004 1.85298 A18 1.85270 0.00038 0.00002 0.00000 0.00003 1.85273 A19 2.18554 -0.00297 -0.00001 -0.00001 -0.00002 2.18552 A20 1.96054 0.01640 -0.00167 0.00004 -0.00165 1.95890 A21 2.11710 0.00491 0.00025 -0.00002 0.00023 2.11732 A22 2.12674 -0.00127 -0.00018 0.00000 -0.00018 2.12656 A23 1.98237 -0.00151 -0.00008 0.00002 -0.00005 1.98231 A24 2.12701 0.00433 -0.00023 0.00001 -0.00022 2.12679 A25 2.11704 -0.00011 0.00018 0.00003 0.00021 2.11725 A26 1.98209 -0.00331 0.00003 -0.00003 0.00001 1.98209 A27 1.40175 0.01179 0.00015 0.00000 0.00013 1.40189 A28 0.76025 0.02034 -0.00116 0.00000 -0.00118 0.75908 D1 -1.97409 -0.00260 -0.00055 -0.00008 -0.00063 -1.97472 D2 0.01252 -0.00013 -0.00050 -0.00008 -0.00058 0.01194 D3 1.99949 -0.00145 -0.00053 -0.00004 -0.00057 1.99892 D4 1.16698 -0.00070 -0.00045 -0.00012 -0.00056 1.16642 D5 -3.12960 0.00177 -0.00040 -0.00012 -0.00051 -3.13011 D6 -1.14263 0.00046 -0.00043 -0.00007 -0.00050 -1.14313 D7 3.14136 -0.00358 -0.00003 0.00003 0.00000 3.14137 D8 0.00027 -0.00439 -0.00007 0.00003 -0.00004 0.00023 D9 -0.00078 -0.00158 0.00008 -0.00001 0.00007 -0.00071 D10 3.14130 -0.00239 0.00003 -0.00001 0.00003 3.14133 D11 -2.53042 0.00333 0.00117 -0.00001 0.00116 -2.52926 D12 1.70255 0.00044 0.00114 -0.00002 0.00112 1.70367 D13 -0.46161 0.00278 0.00110 -0.00005 0.00105 -0.46056 D14 2.49320 -0.00095 0.00286 0.00009 0.00295 2.49615 D15 -3.13037 0.00037 -0.00040 -0.00004 -0.00044 -3.13081 D16 -1.14331 -0.00062 -0.00038 -0.00002 -0.00040 -1.14371 D17 1.16605 -0.00287 -0.00043 -0.00003 -0.00046 1.16559 D18 0.01169 -0.00040 -0.00044 -0.00003 -0.00047 0.01122 D19 1.99875 -0.00139 -0.00042 -0.00001 -0.00043 1.99831 D20 -1.97508 -0.00364 -0.00047 -0.00003 -0.00050 -1.97557 D21 -2.68489 0.00269 -0.00141 -0.00001 -0.00142 -2.68632 D22 1.54796 -0.00004 -0.00144 -0.00001 -0.00145 1.54650 D23 -0.61636 0.00148 -0.00148 -0.00004 -0.00152 -0.61788 D24 0.75623 0.00057 0.00313 -0.00001 0.00312 0.75934 D25 0.01493 0.00503 -0.00066 -0.00001 -0.00066 0.01426 D26 2.77711 0.00726 -0.00071 0.00002 -0.00069 2.77641 D27 -2.74750 -0.00150 -0.00061 -0.00003 -0.00064 -2.74814 D28 0.01468 0.00072 -0.00066 0.00000 -0.00066 0.01401 D29 1.63153 -0.00634 -0.00193 0.00002 -0.00191 1.62962 D30 -1.86023 -0.00039 -0.00200 0.00003 -0.00197 -1.86219 D31 -2.22079 0.01057 0.00049 0.00008 0.00056 -2.22023 D32 1.27333 0.00801 0.00050 0.00005 0.00054 1.27388 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.228884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441965 -0.279443 -0.668703 2 6 0 -0.140333 0.003720 -1.348985 3 1 0 -2.300112 -0.572228 -1.285372 4 1 0 0.529554 -0.817482 -0.998433 5 1 0 -0.226673 -0.117262 -2.460202 6 1 0 0.026085 1.092706 -1.166917 7 6 0 -1.500488 -0.162941 0.664996 8 1 0 -2.411352 -0.350469 1.246010 9 6 0 -0.260852 0.243839 1.396452 10 1 0 -0.438208 0.293983 2.502295 11 1 0 0.439662 -0.610026 1.232319 12 1 0 -0.084967 1.294241 1.062196 13 6 0 1.771627 0.759139 0.730498 14 6 0 1.847268 0.579386 -0.601955 15 1 0 1.666982 1.765240 1.167640 16 1 0 2.150702 0.007402 1.440755 17 1 0 1.821186 1.426668 -1.305268 18 1 0 2.281815 -0.337225 -1.032362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495732 0.000000 3 H 1.096549 2.236160 0.000000 4 H 2.070047 1.116248 2.854732 0.000000 5 H 2.170877 1.121113 2.426184 1.788563 0.000000 6 H 2.070309 1.116572 2.863080 1.982596 1.788993 7 C 1.340056 2.435963 2.147289 2.704900 3.375138 8 H 2.147296 3.466552 2.543511 3.728881 4.308505 9 C 2.435922 2.758551 3.466515 2.736168 3.873673 10 H 3.375141 3.873673 4.308530 3.798290 4.983999 11 H 2.695124 2.715918 3.721097 2.242180 3.784380 12 H 2.704429 2.735380 3.728492 3.013835 3.797330 13 C 3.655625 2.924124 4.734484 2.649091 3.865469 14 C 3.400161 2.200000 4.358215 1.960817 2.870476 15 H 4.149510 3.564091 5.217170 3.557537 4.504552 16 H 4.176045 3.609918 5.251427 3.042728 4.570002 17 H 3.736868 2.423684 4.580511 2.607426 2.812707 18 H 3.741941 2.466433 4.594921 1.817200 2.894758 6 7 8 9 10 6 H 0.000000 7 C 2.694991 0.000000 8 H 3.721030 1.096548 0.000000 9 C 2.715468 1.495726 2.236176 0.000000 10 H 3.783734 2.170918 2.426287 1.121097 0.000000 11 H 2.970972 2.070247 2.862838 1.116577 1.789057 12 H 2.240958 2.069987 2.854983 1.116247 1.788625 13 C 2.599686 3.400186 4.358245 2.200000 2.870367 14 C 1.974687 3.655637 4.734495 2.924105 3.865387 15 H 2.931723 3.742112 4.595125 2.466487 2.894430 16 H 3.534379 3.736577 4.580211 2.423521 2.812729 17 H 1.831136 4.176399 5.251820 3.610160 4.570051 18 H 2.674159 4.149363 5.216988 3.563976 4.504524 11 12 13 14 15 11 H 0.000000 12 H 1.982526 0.000000 13 C 1.974986 1.960433 0.000000 14 C 2.600118 2.648386 1.346649 0.000000 15 H 2.674395 1.817218 1.101945 2.137808 0.000000 16 H 1.830934 2.607196 1.101486 2.142873 1.843522 17 H 3.534979 3.042341 2.142987 1.101460 2.500737 18 H 2.932017 3.556755 2.137751 1.101933 3.104575 16 17 18 16 H 0.000000 17 H 3.108623 0.000000 18 H 2.500453 1.843359 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.634987 0.670006 0.005186 2 6 0 -0.318107 1.379238 0.010650 3 1 0 -2.551680 1.271733 0.009466 4 1 0 0.120013 1.138751 -0.987462 5 1 0 -0.454704 2.491807 0.031312 6 1 0 0.131209 1.102946 0.994779 7 6 0 -1.635017 -0.670009 -0.005247 8 1 0 -2.551727 -1.271706 -0.009682 9 6 0 -0.318138 -1.379232 -0.010529 10 1 0 -0.454638 -2.491809 -0.030479 11 1 0 0.130974 -1.103390 -0.994883 12 1 0 0.120171 -1.137972 0.987312 13 6 0 1.765011 -0.672796 0.027410 14 6 0 1.765017 0.672735 -0.027463 15 1 0 1.936029 -1.207306 0.975742 16 1 0 1.947711 -1.290842 -0.865849 17 1 0 1.948077 1.290973 0.865557 18 1 0 1.935888 1.207162 -0.975855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9623946 2.8469835 1.9104874 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233220318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121283189235 A.U. after 8 cycles Convg = 0.9014D-08 -V/T = 1.0053 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 0.000000277 -0.000000462 -0.000003572 2 6 -0.075579181 -0.021880937 -0.028420238 3 1 0.000000078 0.000000567 0.000000573 4 1 0.000006497 -0.000007376 0.000026077 5 1 0.000000284 -0.000001057 0.000001886 6 1 0.000000025 0.000000662 0.000002948 7 6 -0.000002915 0.000000295 0.000001667 8 1 0.000000838 -0.000000433 -0.000000579 9 6 -0.077271500 -0.019602218 0.025319127 10 1 -0.000000337 0.000000400 -0.000001210 11 1 0.000000897 0.000000755 -0.000001503 12 1 -0.000009089 0.000019833 -0.000009825 13 6 0.077277209 0.019599782 -0.025310450 14 6 0.075590969 0.021862600 0.028391234 15 1 0.000006709 -0.000015939 0.000001537 16 1 -0.000000992 0.000000134 -0.000001597 17 1 -0.000019182 0.000023399 0.000004768 18 1 -0.000000586 -0.000000007 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.077277209 RMS 0.022766715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070767046 RMS 0.012061720 Search for a local minimum. Step number 28 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.25D-07 DEPred=-2.23D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.51D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00487 0.00691 0.01358 0.01642 Eigenvalues --- 0.01854 0.02417 0.02634 0.02764 0.03287 Eigenvalues --- 0.03619 0.04610 0.05666 0.07296 0.07436 Eigenvalues --- 0.07663 0.08859 0.09921 0.10538 0.11219 Eigenvalues --- 0.12825 0.14492 0.14781 0.15057 0.15637 Eigenvalues --- 0.15966 0.16116 0.16403 0.19030 0.21937 Eigenvalues --- 0.29725 0.30209 0.31514 0.32380 0.32979 Eigenvalues --- 0.36636 0.37224 0.38389 0.39440 0.39617 Eigenvalues --- 0.41078 0.45505 0.47925 0.49258 0.63349 Eigenvalues --- 0.819251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.68071012D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88348 -0.76080 -0.12100 -0.05359 0.05191 Iteration 1 RMS(Cart)= 0.00143792 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82652 0.00150 0.00003 -0.00002 0.00000 2.82653 R2 2.07218 0.00000 0.00000 0.00000 -0.00001 2.07217 R3 2.53234 0.00309 0.00000 0.00001 0.00001 2.53235 R4 2.10940 0.00527 0.00000 0.00002 0.00002 2.10942 R5 2.11860 0.00000 -0.00001 -0.00001 -0.00002 2.11858 R6 2.11001 0.00000 0.00000 0.00000 -0.00001 2.11001 R7 4.15740 0.07077 0.00000 0.00000 0.00000 4.15740 R8 4.92732 0.00834 0.00302 -0.00005 0.00296 4.93028 R9 2.07218 0.00000 0.00000 0.00000 -0.00001 2.07217 R10 2.82651 0.00143 0.00001 0.00000 0.00001 2.82652 R11 2.11857 0.00000 -0.00001 0.00000 -0.00001 2.11855 R12 2.11002 0.00000 -0.00001 0.00000 -0.00001 2.11001 R13 2.10940 0.00632 0.00004 -0.00001 0.00003 2.10943 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43404 0.01433 0.00053 -0.00004 0.00048 3.43452 R16 2.54480 -0.00309 0.00000 0.00000 0.00000 2.54480 R17 2.08237 -0.00162 -0.00001 0.00000 -0.00002 2.08236 R18 2.08151 0.00000 0.00001 0.00000 0.00001 2.08152 R19 2.08146 -0.00123 0.00002 0.00000 0.00002 2.08148 R20 2.08235 0.00000 -0.00002 0.00000 -0.00002 2.08233 A1 2.06668 -0.00161 0.00002 0.00000 0.00002 2.06670 A2 2.06486 0.00322 -0.00005 0.00000 -0.00005 2.06481 A3 2.15165 -0.00161 0.00003 0.00000 0.00003 2.15168 A4 1.81330 0.00691 -0.00004 0.00000 -0.00004 1.81326 A5 1.94266 0.00021 0.00003 0.00001 0.00003 1.94269 A6 1.81334 -0.00388 -0.00005 0.00000 -0.00005 1.81330 A7 1.85261 -0.00114 0.00005 0.00000 0.00005 1.85266 A8 2.18567 -0.00243 -0.00001 -0.00003 -0.00004 2.18563 A9 1.85287 0.00058 0.00002 0.00003 0.00005 1.85291 A10 1.18871 0.01256 -0.00045 0.00001 -0.00045 1.18826 A11 2.15167 -0.00158 0.00002 0.00000 0.00002 2.15169 A12 2.06481 0.00315 -0.00004 0.00000 -0.00004 2.06476 A13 2.06671 -0.00158 0.00002 0.00000 0.00002 2.06673 A14 1.94274 0.00024 0.00003 0.00000 0.00003 1.94277 A15 1.81327 -0.00284 -0.00003 0.00000 -0.00003 1.81324 A16 1.81324 0.00503 -0.00004 0.00000 -0.00005 1.81319 A17 1.85298 0.00036 0.00004 0.00001 0.00004 1.85302 A18 1.85273 0.00038 0.00002 0.00001 0.00004 1.85276 A19 2.18552 -0.00297 -0.00002 -0.00001 -0.00003 2.18550 A20 1.95890 0.01642 -0.00156 0.00002 -0.00156 1.95734 A21 2.11732 0.00490 0.00021 -0.00001 0.00020 2.11752 A22 2.12656 -0.00127 -0.00016 -0.00002 -0.00018 2.12638 A23 1.98231 -0.00150 -0.00006 0.00003 -0.00003 1.98229 A24 2.12679 0.00432 -0.00022 0.00000 -0.00022 2.12657 A25 2.11725 -0.00011 0.00020 0.00003 0.00022 2.11747 A26 1.98209 -0.00331 0.00002 -0.00002 0.00000 1.98209 A27 1.40189 0.01179 0.00012 0.00002 0.00012 1.40201 A28 0.75908 0.02036 -0.00113 0.00003 -0.00112 0.75796 D1 -1.97472 -0.00260 -0.00060 -0.00001 -0.00061 -1.97532 D2 0.01194 -0.00013 -0.00055 -0.00001 -0.00056 0.01139 D3 1.99892 -0.00144 -0.00055 0.00003 -0.00052 1.99841 D4 1.16642 -0.00070 -0.00054 -0.00004 -0.00058 1.16583 D5 -3.13011 0.00177 -0.00050 -0.00003 -0.00053 -3.13064 D6 -1.14313 0.00046 -0.00049 0.00000 -0.00049 -1.14362 D7 3.14137 -0.00358 0.00000 0.00002 0.00002 3.14139 D8 0.00023 -0.00439 -0.00003 0.00002 0.00000 0.00023 D9 -0.00071 -0.00158 0.00006 -0.00001 0.00005 -0.00066 D10 3.14133 -0.00239 0.00003 -0.00001 0.00003 3.14136 D11 -2.52926 0.00333 0.00111 0.00000 0.00111 -2.52815 D12 1.70367 0.00044 0.00108 -0.00001 0.00107 1.70474 D13 -0.46056 0.00278 0.00101 -0.00003 0.00098 -0.45958 D14 2.49615 -0.00098 0.00282 0.00005 0.00287 2.49902 D15 -3.13081 0.00037 -0.00042 -0.00006 -0.00048 -3.13129 D16 -1.14371 -0.00062 -0.00038 -0.00006 -0.00044 -1.14415 D17 1.16559 -0.00287 -0.00044 -0.00008 -0.00051 1.16507 D18 0.01122 -0.00040 -0.00045 -0.00006 -0.00050 0.01071 D19 1.99831 -0.00139 -0.00041 -0.00005 -0.00046 1.99785 D20 -1.97557 -0.00364 -0.00047 -0.00007 -0.00053 -1.97611 D21 -2.68632 0.00269 -0.00134 -0.00002 -0.00135 -2.68767 D22 1.54650 -0.00004 -0.00136 -0.00002 -0.00138 1.54512 D23 -0.61788 0.00148 -0.00143 -0.00003 -0.00146 -0.61934 D24 0.75934 0.00059 0.00295 0.00005 0.00300 0.76234 D25 0.01426 0.00504 -0.00064 0.00000 -0.00065 0.01361 D26 2.77641 0.00725 -0.00067 0.00003 -0.00064 2.77577 D27 -2.74814 -0.00149 -0.00060 -0.00003 -0.00063 -2.74876 D28 0.01401 0.00072 -0.00062 0.00000 -0.00061 0.01340 D29 1.62962 -0.00631 -0.00180 -0.00003 -0.00183 1.62780 D30 -1.86219 -0.00037 -0.00187 -0.00001 -0.00188 -1.86408 D31 -2.22023 0.01055 0.00054 0.00006 0.00059 -2.21964 D32 1.27388 0.00800 0.00052 0.00002 0.00053 1.27440 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004461 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-2.128816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441930 -0.279784 -0.668678 2 6 0 -0.140167 0.003022 -1.348863 3 1 0 -2.299988 -0.572829 -1.285341 4 1 0 0.529789 -0.817694 -0.997271 5 1 0 -0.226129 -0.119026 -2.459984 6 1 0 0.025936 1.092206 -1.167718 7 6 0 -1.500632 -0.162615 0.664959 8 1 0 -2.411559 -0.349845 1.245964 9 6 0 -0.261050 0.244506 1.396331 10 1 0 -0.438612 0.295712 2.502084 11 1 0 0.439265 -0.609682 1.233079 12 1 0 -0.084833 1.294559 1.061100 13 6 0 1.771947 0.758112 0.730651 14 6 0 1.847033 0.580432 -0.602113 15 1 0 1.667754 1.763459 1.169612 16 1 0 2.151153 0.005041 1.439434 17 1 0 1.820302 1.428943 -1.303934 18 1 0 2.281650 -0.335271 -1.034349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495733 0.000000 3 H 1.096546 2.236172 0.000000 4 H 2.070023 1.116259 2.854922 0.000000 5 H 2.170897 1.121104 2.426234 1.788597 0.000000 6 H 2.070273 1.116569 2.862883 1.982584 1.789014 7 C 1.340060 2.435935 2.147305 2.704579 3.375134 8 H 2.147311 3.466535 2.543556 3.728607 4.308530 9 C 2.435901 2.758444 3.466506 2.735512 3.873569 10 H 3.375140 3.873568 4.308558 3.797757 4.983901 11 H 2.695255 2.716168 3.721196 2.241857 3.784469 12 H 2.704145 2.734785 3.728248 3.012684 3.796870 13 C 3.655729 2.924161 4.734584 2.647988 3.865466 14 C 3.400247 2.200000 4.358279 1.961132 2.870353 15 H 4.150215 3.565169 5.218047 3.557064 4.506053 16 H 4.175584 3.608981 5.250808 3.040271 4.568623 17 H 3.737038 2.424605 4.580854 2.608994 2.814345 18 H 3.741904 2.465473 4.594653 1.817451 2.892776 6 7 8 9 10 6 H 0.000000 7 C 2.695124 0.000000 8 H 3.721123 1.096545 0.000000 9 C 2.715751 1.495732 2.236191 0.000000 10 H 3.783868 2.170939 2.426335 1.121089 0.000000 11 H 2.971714 2.070224 2.862670 1.116570 1.789073 12 H 2.240725 2.069969 2.855152 1.116263 1.788656 13 C 2.600765 3.400269 4.358307 2.200000 2.870255 14 C 1.974390 3.655742 4.734597 2.924148 3.865395 15 H 2.934154 3.742072 4.594854 2.465544 2.892498 16 H 3.534927 3.736770 4.580580 2.424443 2.814355 17 H 1.830763 4.175907 5.251163 3.609203 4.568663 18 H 2.672774 4.150074 5.217879 3.565063 4.506033 11 12 13 14 15 11 H 0.000000 12 H 1.982521 0.000000 13 C 1.974674 1.960766 0.000000 14 C 2.601175 2.647331 1.346651 0.000000 15 H 2.673016 1.817472 1.101937 2.137921 0.000000 16 H 1.830581 2.608759 1.101493 2.142773 1.843505 17 H 3.535490 3.039899 2.142869 1.101471 2.500720 18 H 2.934436 3.556332 2.137875 1.101922 3.104671 16 17 18 16 H 0.000000 17 H 3.108541 0.000000 18 H 2.500489 1.843358 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635036 0.670011 0.004967 2 6 0 -0.318122 1.379186 0.010175 3 1 0 -2.551712 1.271759 0.009081 4 1 0 0.120214 1.137805 -0.987638 5 1 0 -0.454632 2.491773 0.029908 6 1 0 0.130923 1.103601 0.994622 7 6 0 -1.635064 -0.670012 -0.005017 8 1 0 -2.551757 -1.271731 -0.009260 9 6 0 -0.318150 -1.379184 -0.010074 10 1 0 -0.454571 -2.491778 -0.029145 11 1 0 0.130705 -1.104017 -0.994728 12 1 0 0.120368 -1.137088 0.987490 13 6 0 1.765060 -0.672841 0.026207 14 6 0 1.765067 0.672788 -0.026255 15 1 0 1.936352 -1.209240 0.973413 16 1 0 1.947511 -1.289127 -0.868326 17 1 0 1.947850 1.289234 0.868074 18 1 0 1.936209 1.209124 -0.973506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9626413 2.8468750 1.9104404 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233402113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282975723 A.U. after 8 cycles Convg = 0.8084D-08 -V/T = 1.0053 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 -0.000002494 -0.000000755 -0.000000623 2 6 -0.075557669 -0.021945872 -0.028406600 3 1 -0.000000566 -0.000000090 0.000000638 4 1 0.000005839 -0.000006383 0.000023751 5 1 0.000000441 -0.000000544 0.000000983 6 1 -0.000000298 -0.000000411 0.000001381 7 6 -0.000003274 -0.000000752 0.000000622 8 1 0.000000214 -0.000000152 -0.000000471 9 6 -0.077288440 -0.019531334 0.025304496 10 1 -0.000000148 -0.000000286 -0.000000338 11 1 0.000000498 0.000000146 -0.000000513 12 1 -0.000008715 0.000015126 -0.000007598 13 6 0.077295353 0.019537776 -0.025298937 14 6 0.075572188 0.021929846 0.028380221 15 1 0.000005773 -0.000017199 0.000000711 16 1 -0.000000573 -0.000000994 -0.000001735 17 1 -0.000017412 0.000021309 0.000004420 18 1 -0.000000718 0.000000568 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.077295353 RMS 0.022765575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070784103 RMS 0.012062402 Search for a local minimum. Step number 29 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.14D-07 DEPred=-2.13D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.20D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00483 0.00679 0.01352 0.01645 Eigenvalues --- 0.01842 0.02430 0.02634 0.02776 0.03283 Eigenvalues --- 0.03610 0.04609 0.05669 0.07264 0.07424 Eigenvalues --- 0.07667 0.08907 0.09893 0.10547 0.11206 Eigenvalues --- 0.12815 0.14488 0.14776 0.15023 0.15624 Eigenvalues --- 0.15972 0.16117 0.16391 0.19083 0.22014 Eigenvalues --- 0.29743 0.30302 0.31484 0.32369 0.32983 Eigenvalues --- 0.36629 0.37217 0.38271 0.39219 0.39581 Eigenvalues --- 0.40660 0.45738 0.47900 0.49239 0.63444 Eigenvalues --- 0.818681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.68110505D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75960 -0.44946 -0.43323 0.12355 -0.00046 Iteration 1 RMS(Cart)= 0.00137149 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82653 0.00150 0.00002 0.00000 0.00002 2.82655 R2 2.07217 0.00000 -0.00001 0.00000 0.00000 2.07217 R3 2.53235 0.00309 0.00001 0.00000 0.00001 2.53235 R4 2.10942 0.00526 0.00002 0.00001 0.00003 2.10945 R5 2.11858 0.00000 -0.00002 0.00000 -0.00002 2.11856 R6 2.11001 0.00000 -0.00001 0.00000 -0.00001 2.11000 R7 4.15740 0.07078 0.00000 0.00000 0.00000 4.15740 R8 4.93028 0.00833 0.00280 -0.00004 0.00275 4.93304 R9 2.07217 0.00000 -0.00001 0.00000 -0.00001 2.07216 R10 2.82652 0.00143 0.00002 0.00000 0.00001 2.82654 R11 2.11855 0.00000 -0.00002 0.00000 -0.00001 2.11854 R12 2.11001 0.00000 -0.00001 0.00000 -0.00001 2.11000 R13 2.10943 0.00631 0.00003 -0.00001 0.00001 2.10945 R14 4.15740 0.06838 0.00000 0.00000 0.00000 4.15740 R15 3.43452 0.01432 0.00045 0.00001 0.00044 3.43497 R16 2.54480 -0.00309 0.00000 0.00000 0.00000 2.54480 R17 2.08236 -0.00162 -0.00001 -0.00001 -0.00002 2.08234 R18 2.08152 0.00000 0.00001 0.00001 0.00001 2.08153 R19 2.08148 -0.00124 0.00002 0.00000 0.00002 2.08150 R20 2.08233 0.00000 -0.00002 0.00000 -0.00002 2.08231 A1 2.06670 -0.00161 0.00002 0.00000 0.00003 2.06672 A2 2.06481 0.00323 -0.00005 0.00001 -0.00005 2.06476 A3 2.15168 -0.00162 0.00002 -0.00001 0.00002 2.15170 A4 1.81326 0.00690 -0.00004 0.00000 -0.00004 1.81322 A5 1.94269 0.00021 0.00004 0.00000 0.00004 1.94273 A6 1.81330 -0.00388 -0.00004 0.00000 -0.00004 1.81326 A7 1.85266 -0.00114 0.00004 0.00000 0.00004 1.85270 A8 2.18563 -0.00242 -0.00003 -0.00001 -0.00003 2.18560 A9 1.85291 0.00058 0.00004 0.00000 0.00005 1.85296 A10 1.18826 0.01255 -0.00042 0.00003 -0.00040 1.18786 A11 2.15169 -0.00158 0.00002 0.00000 0.00002 2.15172 A12 2.06476 0.00316 -0.00005 0.00000 -0.00005 2.06472 A13 2.06673 -0.00158 0.00002 0.00000 0.00002 2.06675 A14 1.94277 0.00024 0.00003 -0.00001 0.00002 1.94279 A15 1.81324 -0.00283 -0.00003 0.00000 -0.00003 1.81320 A16 1.81319 0.00502 -0.00004 0.00001 -0.00003 1.81316 A17 1.85302 0.00036 0.00004 -0.00001 0.00003 1.85305 A18 1.85276 0.00038 0.00004 0.00001 0.00004 1.85280 A19 2.18550 -0.00296 -0.00003 0.00000 -0.00003 2.18547 A20 1.95734 0.01643 -0.00147 0.00000 -0.00148 1.95586 A21 2.11752 0.00489 0.00019 0.00001 0.00020 2.11772 A22 2.12638 -0.00127 -0.00017 -0.00002 -0.00019 2.12619 A23 1.98229 -0.00149 -0.00003 0.00002 0.00000 1.98228 A24 2.12657 0.00431 -0.00020 0.00001 -0.00020 2.12638 A25 2.11747 -0.00010 0.00021 0.00000 0.00021 2.11768 A26 1.98209 -0.00330 -0.00001 -0.00001 -0.00001 1.98208 A27 1.40201 0.01179 0.00011 0.00002 0.00011 1.40212 A28 0.75796 0.02037 -0.00106 0.00002 -0.00106 0.75690 D1 -1.97532 -0.00260 -0.00059 0.00001 -0.00057 -1.97590 D2 0.01139 -0.00013 -0.00054 0.00001 -0.00053 0.01085 D3 1.99841 -0.00144 -0.00050 0.00001 -0.00049 1.99792 D4 1.16583 -0.00070 -0.00053 -0.00003 -0.00056 1.16528 D5 -3.13064 0.00177 -0.00049 -0.00003 -0.00052 -3.13116 D6 -1.14362 0.00045 -0.00045 -0.00002 -0.00047 -1.14409 D7 3.14139 -0.00357 0.00001 0.00000 0.00001 3.14140 D8 0.00023 -0.00438 -0.00003 0.00002 -0.00001 0.00022 D9 -0.00066 -0.00158 0.00007 -0.00004 0.00003 -0.00063 D10 3.14136 -0.00239 0.00003 -0.00002 0.00001 3.14137 D11 -2.52815 0.00332 0.00104 0.00001 0.00105 -2.52711 D12 1.70474 0.00044 0.00100 0.00001 0.00101 1.70575 D13 -0.45958 0.00277 0.00092 0.00001 0.00093 -0.45865 D14 2.49902 -0.00101 0.00271 0.00002 0.00273 2.50175 D15 -3.13129 0.00037 -0.00044 -0.00003 -0.00047 -3.13176 D16 -1.14415 -0.00062 -0.00039 -0.00005 -0.00044 -1.14459 D17 1.16507 -0.00286 -0.00047 -0.00004 -0.00051 1.16456 D18 0.01071 -0.00040 -0.00048 -0.00002 -0.00049 0.01022 D19 1.99785 -0.00139 -0.00043 -0.00003 -0.00046 1.99739 D20 -1.97611 -0.00363 -0.00051 -0.00002 -0.00053 -1.97664 D21 -2.68767 0.00268 -0.00130 0.00000 -0.00131 -2.68898 D22 1.54512 -0.00004 -0.00134 0.00000 -0.00134 1.54379 D23 -0.61934 0.00148 -0.00141 0.00001 -0.00140 -0.62074 D24 0.76234 0.00061 0.00285 0.00003 0.00288 0.76521 D25 0.01361 0.00505 -0.00061 0.00001 -0.00060 0.01301 D26 2.77577 0.00725 -0.00061 0.00001 -0.00061 2.77517 D27 -2.74876 -0.00147 -0.00059 -0.00002 -0.00061 -2.74937 D28 0.01340 0.00073 -0.00059 -0.00002 -0.00061 0.01279 D29 1.62780 -0.00629 -0.00173 -0.00003 -0.00176 1.62604 D30 -1.86408 -0.00036 -0.00179 -0.00001 -0.00179 -1.86587 D31 -2.21964 0.01054 0.00055 0.00002 0.00056 -2.21908 D32 1.27440 0.00800 0.00050 0.00002 0.00051 1.27492 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004283 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-1.881882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441901 -0.280112 -0.668649 2 6 0 -0.140010 0.002376 -1.348744 3 1 0 -2.299872 -0.573426 -1.285301 4 1 0 0.530026 -0.817867 -0.996157 5 1 0 -0.225604 -0.120697 -2.459772 6 1 0 0.025776 1.091750 -1.168485 7 6 0 -1.500774 -0.162308 0.664928 8 1 0 -2.411758 -0.349260 1.245927 9 6 0 -0.261240 0.245147 1.396207 10 1 0 -0.438997 0.297376 2.501874 11 1 0 0.438878 -0.609357 1.233809 12 1 0 -0.084694 1.294852 1.060034 13 6 0 1.772255 0.757133 0.730797 14 6 0 1.846812 0.581425 -0.602259 15 1 0 1.668485 1.761752 1.171491 16 1 0 2.151575 0.002775 1.438161 17 1 0 1.819470 1.431096 -1.302667 18 1 0 2.281502 -0.333408 -1.036232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495744 0.000000 3 H 1.096543 2.236197 0.000000 4 H 2.070009 1.116273 2.855115 0.000000 5 H 2.170925 1.121096 2.426301 1.788629 0.000000 6 H 2.070246 1.116563 2.862708 1.982575 1.789034 7 C 1.340063 2.435914 2.147317 2.704276 3.375136 8 H 2.147325 3.466527 2.543597 3.728354 4.308563 9 C 2.435875 2.758332 3.466493 2.734869 3.873460 10 H 3.375134 3.873459 4.308579 3.797236 4.983800 11 H 2.695381 2.716415 3.721285 2.241547 3.784557 12 H 2.703862 2.734185 3.728012 3.011542 3.796402 13 C 3.655835 2.924194 4.734687 2.646910 3.865457 14 C 3.400337 2.200000 4.358351 1.961403 2.870234 15 H 4.150883 3.566181 5.218883 3.556575 4.507467 16 H 4.175134 3.608075 5.250203 3.037890 4.567287 17 H 3.737212 2.425474 4.581200 2.610450 2.815898 18 H 3.741883 2.464576 4.594414 1.817684 2.890898 6 7 8 9 10 6 H 0.000000 7 C 2.695259 0.000000 8 H 3.721218 1.096541 0.000000 9 C 2.716020 1.495739 2.236209 0.000000 10 H 3.783990 2.170957 2.426381 1.121082 0.000000 11 H 2.972446 2.070200 2.862503 1.116564 1.789083 12 H 2.240480 2.069953 2.855326 1.116271 1.788684 13 C 2.601813 3.400357 4.358374 2.200000 2.870144 14 C 1.974137 3.655849 4.734700 2.924181 3.865391 15 H 2.936475 3.742033 4.594594 2.464635 2.890640 16 H 3.535462 3.736950 4.580927 2.425320 2.815908 17 H 1.830437 4.175450 5.250551 3.608289 4.567332 18 H 2.671491 4.150763 5.218734 3.566093 4.507461 11 12 13 14 15 11 H 0.000000 12 H 1.982508 0.000000 13 C 1.974389 1.961071 0.000000 14 C 2.602189 2.646302 1.346652 0.000000 15 H 2.671699 1.817706 1.101925 2.138027 0.000000 16 H 1.830245 2.610238 1.101500 2.142668 1.843499 17 H 3.535986 3.037558 2.142763 1.101481 2.500717 18 H 2.936750 3.555903 2.137991 1.101910 3.104758 16 17 18 16 H 0.000000 17 H 3.108461 0.000000 18 H 2.500504 1.843348 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635085 0.670017 0.004750 2 6 0 -0.318127 1.379135 0.009735 3 1 0 -2.551746 1.271786 0.008683 4 1 0 0.120431 1.136892 -0.987787 5 1 0 -0.454546 2.491741 0.028568 6 1 0 0.130641 1.104230 0.994493 7 6 0 -1.635116 -0.670012 -0.004801 8 1 0 -2.551793 -1.271751 -0.008867 9 6 0 -0.318164 -1.379129 -0.009633 10 1 0 -0.454511 -2.491740 -0.027851 11 1 0 0.130437 -1.104623 -0.994579 12 1 0 0.120559 -1.136218 0.987652 13 6 0 1.765108 -0.672889 0.025062 14 6 0 1.765119 0.672827 -0.025110 15 1 0 1.936647 -1.211085 0.971190 16 1 0 1.947306 -1.287484 -0.870695 17 1 0 1.947642 1.287578 0.870449 18 1 0 1.936530 1.210973 -0.971273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9629000 2.8467600 1.9103952 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233665922 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282786955 A.U. after 8 cycles Convg = 0.6770D-08 -V/T = 1.0053 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 -0.000000529 -0.000000768 -0.000002896 2 6 -0.075541307 -0.022011720 -0.028390358 3 1 0.000000131 0.000000104 0.000000239 4 1 0.000002557 -0.000004083 0.000020869 5 1 -0.000000092 0.000000059 0.000000340 6 1 0.000000392 -0.000000456 0.000000387 7 6 -0.000001825 -0.000000556 0.000000289 8 1 -0.000000152 -0.000000060 -0.000000213 9 6 -0.077306235 -0.019468584 0.025293278 10 1 0.000000077 -0.000000221 0.000000567 11 1 0.000000459 -0.000000496 0.000000021 12 1 -0.000008896 0.000014717 -0.000006547 13 6 0.077311944 0.019474204 -0.025289141 14 6 0.075555073 0.021994623 0.028368151 15 1 0.000005737 -0.000016254 0.000001497 16 1 0.000000065 -0.000000278 -0.000000995 17 1 -0.000016780 0.000020157 0.000004611 18 1 -0.000000618 -0.000000387 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.077311944 RMS 0.022764924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070799359 RMS 0.012063009 Search for a local minimum. Step number 30 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.89D-07 DEPred=-1.88D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.86D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00482 0.00683 0.01336 0.01639 Eigenvalues --- 0.01827 0.02443 0.02623 0.02758 0.03287 Eigenvalues --- 0.03605 0.04597 0.05670 0.07232 0.07442 Eigenvalues --- 0.07663 0.08897 0.09884 0.10549 0.11207 Eigenvalues --- 0.12822 0.14473 0.14788 0.14983 0.15638 Eigenvalues --- 0.15983 0.16117 0.16400 0.19121 0.22032 Eigenvalues --- 0.29750 0.30343 0.31477 0.32354 0.32994 Eigenvalues --- 0.36582 0.37211 0.38163 0.39243 0.39591 Eigenvalues --- 0.40297 0.45763 0.47947 0.49220 0.63359 Eigenvalues --- 0.819831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.68145493D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41434 -0.01308 -0.27794 -0.14752 0.02420 Iteration 1 RMS(Cart)= 0.00130494 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82655 0.00150 0.00002 -0.00001 0.00001 2.82655 R2 2.07217 0.00000 0.00000 0.00000 0.00000 2.07216 R3 2.53235 0.00309 0.00001 0.00000 0.00001 2.53236 R4 2.10945 0.00524 0.00002 0.00000 0.00002 2.10947 R5 2.11856 0.00000 -0.00001 0.00000 -0.00001 2.11855 R6 2.11000 0.00000 -0.00001 0.00000 -0.00001 2.10999 R7 4.15740 0.07080 0.00000 0.00000 0.00000 4.15740 R8 4.93304 0.00832 0.00263 0.00001 0.00264 4.93567 R9 2.07216 0.00000 -0.00001 0.00000 0.00000 2.07216 R10 2.82654 0.00143 0.00001 0.00001 0.00002 2.82655 R11 2.11854 0.00000 -0.00001 0.00000 -0.00001 2.11853 R12 2.11000 0.00000 -0.00001 0.00000 -0.00001 2.10999 R13 2.10945 0.00630 0.00002 0.00000 0.00001 2.10946 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43497 0.01432 0.00043 0.00000 0.00041 3.43538 R16 2.54480 -0.00309 0.00000 0.00000 0.00000 2.54480 R17 2.08234 -0.00161 -0.00002 -0.00001 -0.00002 2.08231 R18 2.08153 0.00000 0.00001 0.00000 0.00001 2.08155 R19 2.08150 -0.00124 0.00002 0.00000 0.00002 2.08151 R20 2.08231 0.00000 -0.00002 0.00000 -0.00002 2.08229 A1 2.06672 -0.00162 0.00002 0.00000 0.00002 2.06674 A2 2.06476 0.00324 -0.00004 0.00001 -0.00004 2.06472 A3 2.15170 -0.00162 0.00002 0.00000 0.00002 2.15172 A4 1.81322 0.00689 -0.00004 0.00001 -0.00003 1.81318 A5 1.94273 0.00021 0.00003 0.00000 0.00003 1.94276 A6 1.81326 -0.00387 -0.00004 0.00000 -0.00003 1.81322 A7 1.85270 -0.00113 0.00004 0.00000 0.00004 1.85274 A8 2.18560 -0.00242 -0.00003 0.00000 -0.00003 2.18557 A9 1.85296 0.00058 0.00004 0.00000 0.00003 1.85299 A10 1.18786 0.01254 -0.00039 0.00001 -0.00039 1.18747 A11 2.15172 -0.00158 0.00002 -0.00001 0.00002 2.15174 A12 2.06472 0.00316 -0.00004 0.00001 -0.00004 2.06468 A13 2.06675 -0.00158 0.00002 0.00000 0.00002 2.06677 A14 1.94279 0.00025 0.00003 0.00000 0.00003 1.94282 A15 1.81320 -0.00283 -0.00003 0.00000 -0.00003 1.81317 A16 1.81316 0.00501 -0.00004 0.00001 -0.00003 1.81312 A17 1.85305 0.00036 0.00003 -0.00001 0.00002 1.85307 A18 1.85280 0.00038 0.00004 0.00000 0.00004 1.85284 A19 2.18547 -0.00296 -0.00003 0.00000 -0.00002 2.18545 A20 1.95586 0.01645 -0.00140 0.00000 -0.00141 1.95445 A21 2.11772 0.00488 0.00018 0.00001 0.00019 2.11791 A22 2.12619 -0.00127 -0.00017 -0.00001 -0.00018 2.12600 A23 1.98228 -0.00149 -0.00002 0.00001 -0.00001 1.98227 A24 2.12638 0.00430 -0.00019 0.00001 -0.00018 2.12619 A25 2.11768 -0.00010 0.00020 0.00000 0.00020 2.11788 A26 1.98208 -0.00330 -0.00001 0.00000 -0.00001 1.98207 A27 1.40212 0.01179 0.00011 0.00002 0.00011 1.40224 A28 0.75690 0.02038 -0.00100 0.00002 -0.00100 0.75589 D1 -1.97590 -0.00259 -0.00055 0.00002 -0.00052 -1.97642 D2 0.01085 -0.00013 -0.00051 0.00002 -0.00048 0.01037 D3 1.99792 -0.00144 -0.00047 0.00002 -0.00045 1.99747 D4 1.16528 -0.00070 -0.00052 0.00002 -0.00049 1.16478 D5 -3.13116 0.00176 -0.00048 0.00002 -0.00045 -3.13161 D6 -1.14409 0.00045 -0.00044 0.00002 -0.00042 -1.14451 D7 3.14140 -0.00357 0.00001 -0.00001 0.00000 3.14141 D8 0.00022 -0.00438 -0.00001 -0.00001 -0.00002 0.00020 D9 -0.00063 -0.00157 0.00004 -0.00001 0.00004 -0.00060 D10 3.14137 -0.00238 0.00002 -0.00001 0.00001 3.14138 D11 -2.52711 0.00332 0.00099 0.00001 0.00099 -2.52611 D12 1.70575 0.00044 0.00095 0.00001 0.00096 1.70671 D13 -0.45865 0.00277 0.00088 0.00002 0.00089 -0.45776 D14 2.50175 -0.00103 0.00257 0.00000 0.00258 2.50432 D15 -3.13176 0.00037 -0.00043 0.00000 -0.00044 -3.13220 D16 -1.14459 -0.00061 -0.00040 -0.00002 -0.00041 -1.14501 D17 1.16456 -0.00286 -0.00046 -0.00001 -0.00047 1.16409 D18 0.01022 -0.00040 -0.00045 -0.00001 -0.00046 0.00976 D19 1.99739 -0.00138 -0.00042 -0.00002 -0.00044 1.99695 D20 -1.97664 -0.00363 -0.00049 -0.00001 -0.00050 -1.97714 D21 -2.68898 0.00268 -0.00123 0.00001 -0.00122 -2.69019 D22 1.54379 -0.00004 -0.00125 0.00001 -0.00125 1.54254 D23 -0.62074 0.00148 -0.00132 0.00002 -0.00130 -0.62204 D24 0.76521 0.00063 0.00270 0.00003 0.00273 0.76794 D25 0.01301 0.00505 -0.00058 -0.00001 -0.00059 0.01242 D26 2.77517 0.00724 -0.00058 0.00001 -0.00057 2.77460 D27 -2.74937 -0.00146 -0.00057 -0.00001 -0.00057 -2.74994 D28 0.01279 0.00073 -0.00057 0.00001 -0.00055 0.01223 D29 1.62604 -0.00626 -0.00165 -0.00002 -0.00166 1.62438 D30 -1.86587 -0.00034 -0.00169 -0.00002 -0.00171 -1.86758 D31 -2.21908 0.01052 0.00052 0.00002 0.00054 -2.21854 D32 1.27492 0.00800 0.00048 0.00000 0.00048 1.27539 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004067 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-1.663705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441864 -0.280432 -0.668623 2 6 0 -0.139859 0.001754 -1.348632 3 1 0 -2.299750 -0.574001 -1.285269 4 1 0 0.530250 -0.818047 -0.995122 5 1 0 -0.225115 -0.122270 -2.459572 6 1 0 0.025639 1.091303 -1.169204 7 6 0 -1.500905 -0.162010 0.664894 8 1 0 -2.411949 -0.348691 1.245883 9 6 0 -0.261421 0.245762 1.396100 10 1 0 -0.439370 0.298962 2.501685 11 1 0 0.438509 -0.609046 1.234524 12 1 0 -0.084561 1.295137 1.059038 13 6 0 1.772542 0.756199 0.730931 14 6 0 1.846600 0.582373 -0.602400 15 1 0 1.669176 1.760120 1.173277 16 1 0 2.151985 0.000623 1.436938 17 1 0 1.818670 1.433144 -1.301461 18 1 0 2.281353 -0.331632 -1.038025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495747 0.000000 3 H 1.096541 2.236211 0.000000 4 H 2.069992 1.116283 2.855283 0.000000 5 H 2.170943 1.121089 2.426347 1.788658 0.000000 6 H 2.070219 1.116558 2.862542 1.982563 1.789047 7 C 1.340067 2.435888 2.147330 2.704002 3.375131 8 H 2.147337 3.466512 2.543635 3.728127 4.308585 9 C 2.435859 2.758236 3.466487 2.734296 3.873367 10 H 3.375137 3.873368 4.308607 3.796779 4.983715 11 H 2.695507 2.716666 3.721376 2.241298 3.784666 12 H 2.703609 2.733636 3.727803 3.010500 3.795973 13 C 3.655922 2.924217 4.734771 2.645903 3.865444 14 C 3.400414 2.200000 4.358409 1.961679 2.870125 15 H 4.151508 3.567139 5.219668 3.556129 4.508805 16 H 4.174702 3.607208 5.249623 3.035649 4.566016 17 H 3.737367 2.426302 4.581515 2.611845 2.817374 18 H 3.741848 2.463714 4.594167 1.817911 2.889120 6 7 8 9 10 6 H 0.000000 7 C 2.695375 0.000000 8 H 3.721298 1.096539 0.000000 9 C 2.716270 1.495748 2.236227 0.000000 10 H 3.784106 2.170979 2.426429 1.121078 0.000000 11 H 2.973139 2.070180 2.862345 1.116560 1.789091 12 H 2.240257 2.069941 2.855489 1.116278 1.788710 13 C 2.602783 3.400430 4.358431 2.200000 2.870051 14 C 1.973874 3.655945 4.734793 2.924219 3.865401 15 H 2.938663 3.741984 4.594337 2.463764 2.888878 16 H 3.535945 3.737126 4.581268 2.426168 2.817413 17 H 1.830112 4.175003 5.249956 3.607422 4.566075 18 H 2.670243 4.151407 5.219540 3.567078 4.508828 11 12 13 14 15 11 H 0.000000 12 H 1.982501 0.000000 13 C 1.974118 1.961362 0.000000 14 C 2.603169 2.645334 1.346652 0.000000 15 H 2.670438 1.817925 1.101913 2.138129 0.000000 16 H 1.829937 2.611649 1.101507 2.142566 1.843489 17 H 3.536468 3.035340 2.142663 1.101490 2.500718 18 H 2.938964 3.555502 2.138099 1.101900 3.104842 16 17 18 16 H 0.000000 17 H 3.108384 0.000000 18 H 2.500514 1.843342 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635125 0.670029 0.004539 2 6 0 -0.318132 1.379088 0.009314 3 1 0 -2.551768 1.271821 0.008301 4 1 0 0.120631 1.136052 -0.987936 5 1 0 -0.454468 2.491710 0.027322 6 1 0 0.130385 1.104814 0.994357 7 6 0 -1.635163 -0.670007 -0.004591 8 1 0 -2.551829 -1.271759 -0.008482 9 6 0 -0.318179 -1.379087 -0.009213 10 1 0 -0.454464 -2.491713 -0.026625 11 1 0 0.130179 -1.105217 -0.994441 12 1 0 0.120742 -1.135413 0.987807 13 6 0 1.765146 -0.672932 0.023968 14 6 0 1.765168 0.672865 -0.024016 15 1 0 1.936920 -1.212843 0.969061 16 1 0 1.947116 -1.285909 -0.872951 17 1 0 1.947439 1.285996 0.872715 18 1 0 1.936828 1.212733 -0.969140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9631194 2.8466633 1.9103551 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233901139 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282620186 A.U. after 8 cycles Convg = 0.7699D-08 -V/T = 1.0053 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 -0.000002194 0.000000268 -0.000000862 2 6 -0.075522463 -0.022072517 -0.028378912 3 1 -0.000000036 -0.000000192 0.000000240 4 1 0.000001304 -0.000003190 0.000018926 5 1 -0.000000082 0.000000279 -0.000000451 6 1 0.000000119 -0.000000275 -0.000000458 7 6 -0.000000211 -0.000001058 0.000001138 8 1 -0.000000070 0.000000078 -0.000000107 9 6 -0.077324022 -0.019409928 0.025282062 10 1 -0.000000159 -0.000000265 0.000000090 11 1 0.000000389 -0.000000014 0.000000304 12 1 -0.000008988 0.000014257 -0.000005676 13 6 0.077328993 0.019414547 -0.025279514 14 6 0.075537707 0.022054674 0.028356360 15 1 0.000005615 -0.000014981 0.000001997 16 1 -0.000000066 -0.000000615 -0.000000110 17 1 -0.000015492 0.000019275 0.000004721 18 1 -0.000000343 -0.000000341 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.077328993 RMS 0.022764220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070814428 RMS 0.012063589 Search for a local minimum. Step number 31 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.67D-07 DEPred=-1.66D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.48D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00276 0.00475 0.00682 0.01327 0.01638 Eigenvalues --- 0.01812 0.02448 0.02639 0.02753 0.03295 Eigenvalues --- 0.03594 0.04588 0.05670 0.07205 0.07456 Eigenvalues --- 0.07655 0.08881 0.09875 0.10555 0.11214 Eigenvalues --- 0.12829 0.14466 0.14799 0.14999 0.15647 Eigenvalues --- 0.15989 0.16117 0.16399 0.19152 0.22090 Eigenvalues --- 0.29751 0.30349 0.31456 0.32335 0.33005 Eigenvalues --- 0.36529 0.37213 0.38047 0.39199 0.39595 Eigenvalues --- 0.40040 0.45752 0.48027 0.49198 0.63328 Eigenvalues --- 0.821081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.68179277D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50927 -0.22338 -0.40442 0.34868 -0.23015 Iteration 1 RMS(Cart)= 0.00124133 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82655 0.00150 0.00002 0.00000 0.00001 2.82656 R2 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R3 2.53236 0.00309 0.00000 0.00000 0.00000 2.53236 R4 2.10947 0.00523 0.00002 0.00000 0.00001 2.10948 R5 2.11855 0.00000 -0.00001 0.00000 -0.00001 2.11854 R6 2.10999 0.00000 -0.00001 0.00000 -0.00001 2.10998 R7 4.15740 0.07081 0.00000 0.00000 0.00000 4.15740 R8 4.93567 0.00831 0.00250 0.00002 0.00251 4.93819 R9 2.07216 0.00000 0.00000 0.00000 0.00000 2.07215 R10 2.82655 0.00142 0.00001 -0.00001 0.00000 2.82656 R11 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11852 R12 2.10999 0.00000 -0.00001 0.00000 -0.00001 2.10998 R13 2.10946 0.00630 0.00002 0.00000 0.00001 2.10947 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43538 0.01431 0.00041 0.00001 0.00040 3.43578 R16 2.54480 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08231 -0.00160 -0.00002 0.00000 -0.00002 2.08229 R18 2.08155 0.00000 0.00001 0.00000 0.00002 2.08156 R19 2.08151 -0.00125 0.00002 0.00000 0.00002 2.08153 R20 2.08229 0.00000 -0.00002 0.00000 -0.00002 2.08227 A1 2.06674 -0.00162 0.00002 -0.00001 0.00002 2.06676 A2 2.06472 0.00324 -0.00004 0.00001 -0.00003 2.06469 A3 2.15172 -0.00162 0.00002 0.00000 0.00002 2.15174 A4 1.81318 0.00687 -0.00003 0.00001 -0.00003 1.81316 A5 1.94276 0.00021 0.00003 0.00000 0.00002 1.94278 A6 1.81322 -0.00386 -0.00003 0.00000 -0.00003 1.81320 A7 1.85274 -0.00113 0.00004 0.00000 0.00004 1.85278 A8 2.18557 -0.00242 -0.00002 0.00000 -0.00002 2.18554 A9 1.85299 0.00058 0.00003 0.00000 0.00002 1.85302 A10 1.18747 0.01253 -0.00037 0.00001 -0.00037 1.18710 A11 2.15174 -0.00159 0.00002 0.00000 0.00002 2.15175 A12 2.06468 0.00317 -0.00004 0.00001 -0.00003 2.06465 A13 2.06677 -0.00158 0.00002 -0.00001 0.00001 2.06678 A14 1.94282 0.00024 0.00002 -0.00001 0.00002 1.94284 A15 1.81317 -0.00283 -0.00003 0.00000 -0.00003 1.81315 A16 1.81312 0.00501 -0.00003 0.00001 -0.00002 1.81310 A17 1.85307 0.00036 0.00002 -0.00001 0.00002 1.85309 A18 1.85284 0.00038 0.00003 0.00000 0.00003 1.85287 A19 2.18545 -0.00295 -0.00002 0.00000 -0.00001 2.18544 A20 1.95445 0.01647 -0.00133 0.00000 -0.00135 1.95311 A21 2.11791 0.00487 0.00018 0.00001 0.00018 2.11809 A22 2.12600 -0.00127 -0.00017 -0.00001 -0.00017 2.12583 A23 1.98227 -0.00148 -0.00002 0.00001 -0.00001 1.98226 A24 2.12619 0.00429 -0.00018 0.00000 -0.00018 2.12602 A25 2.11788 -0.00010 0.00018 0.00000 0.00018 2.11806 A26 1.98207 -0.00330 -0.00001 0.00000 -0.00001 1.98206 A27 1.40224 0.01179 0.00011 0.00002 0.00011 1.40235 A28 0.75589 0.02040 -0.00095 0.00002 -0.00095 0.75494 D1 -1.97642 -0.00259 -0.00050 0.00001 -0.00049 -1.97691 D2 0.01037 -0.00013 -0.00047 0.00001 -0.00045 0.00992 D3 1.99747 -0.00144 -0.00044 0.00001 -0.00043 1.99704 D4 1.16478 -0.00070 -0.00047 -0.00002 -0.00049 1.16429 D5 -3.13161 0.00176 -0.00043 -0.00002 -0.00045 -3.13207 D6 -1.14451 0.00045 -0.00041 -0.00002 -0.00043 -1.14494 D7 3.14141 -0.00356 0.00000 0.00001 0.00002 3.14142 D8 0.00020 -0.00437 -0.00002 0.00002 0.00001 0.00021 D9 -0.00060 -0.00157 0.00004 -0.00002 0.00002 -0.00058 D10 3.14138 -0.00238 0.00001 -0.00001 0.00001 3.14139 D11 -2.52611 0.00331 0.00094 0.00002 0.00096 -2.52515 D12 1.70671 0.00044 0.00091 0.00003 0.00093 1.70764 D13 -0.45776 0.00277 0.00084 0.00004 0.00088 -0.45688 D14 2.50432 -0.00106 0.00243 0.00001 0.00245 2.50677 D15 -3.13220 0.00037 -0.00040 -0.00002 -0.00042 -3.13262 D16 -1.14501 -0.00061 -0.00038 -0.00003 -0.00041 -1.14541 D17 1.16409 -0.00285 -0.00043 -0.00002 -0.00045 1.16364 D18 0.00976 -0.00040 -0.00042 -0.00001 -0.00043 0.00933 D19 1.99695 -0.00138 -0.00040 -0.00002 -0.00042 1.99654 D20 -1.97714 -0.00362 -0.00046 -0.00001 -0.00046 -1.97759 D21 -2.69019 0.00268 -0.00116 0.00001 -0.00114 -2.69134 D22 1.54254 -0.00004 -0.00119 0.00002 -0.00117 1.54138 D23 -0.62204 0.00147 -0.00124 0.00003 -0.00121 -0.62325 D24 0.76794 0.00065 0.00257 0.00001 0.00258 0.77052 D25 0.01242 0.00506 -0.00055 0.00001 -0.00054 0.01188 D26 2.77460 0.00723 -0.00055 0.00001 -0.00054 2.77406 D27 -2.74994 -0.00144 -0.00054 -0.00001 -0.00054 -2.75049 D28 0.01223 0.00073 -0.00054 -0.00001 -0.00054 0.01169 D29 1.62438 -0.00624 -0.00157 -0.00002 -0.00159 1.62280 D30 -1.86758 -0.00032 -0.00161 -0.00001 -0.00162 -1.86920 D31 -2.21854 0.01050 0.00049 0.00001 0.00050 -2.21805 D32 1.27539 0.00799 0.00045 0.00001 0.00045 1.27585 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-1.514004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441829 -0.280724 -0.668597 2 6 0 -0.139713 0.001158 -1.348533 3 1 0 -2.299636 -0.574543 -1.285229 4 1 0 0.530461 -0.818221 -0.994148 5 1 0 -0.224659 -0.123780 -2.459391 6 1 0 0.025518 1.090876 -1.169917 7 6 0 -1.501023 -0.161727 0.664865 8 1 0 -2.412122 -0.348152 1.245845 9 6 0 -0.261592 0.246349 1.395996 10 1 0 -0.439730 0.300462 2.501503 11 1 0 0.438164 -0.608743 1.235205 12 1 0 -0.084437 1.295411 1.058102 13 6 0 1.772817 0.755313 0.731062 14 6 0 1.846393 0.583276 -0.602530 15 1 0 1.669829 1.758565 1.174982 16 1 0 2.152370 -0.001424 1.435777 17 1 0 1.817912 1.435092 -1.300308 18 1 0 2.281208 -0.329940 -1.039722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495753 0.000000 3 H 1.096539 2.236226 0.000000 4 H 2.069980 1.116291 2.855443 0.000000 5 H 2.170962 1.121084 2.426391 1.788684 0.000000 6 H 2.070198 1.116553 2.862387 1.982553 1.789056 7 C 1.340069 2.435871 2.147340 2.703744 3.375132 8 H 2.147347 3.466505 2.543667 3.727912 4.308608 9 C 2.435839 2.758155 3.466476 2.733761 3.873289 10 H 3.375132 3.873290 4.308622 3.796353 4.983644 11 H 2.695633 2.716915 3.721466 2.241075 3.784781 12 H 2.703370 2.733138 3.727605 3.009531 3.795593 13 C 3.656004 2.924249 4.734851 2.644959 3.865450 14 C 3.400481 2.200000 4.358461 1.961947 2.870038 15 H 4.152096 3.568060 5.220411 3.555716 4.510097 16 H 4.174287 3.606388 5.249067 3.033527 4.564819 17 H 3.737512 2.427094 4.581819 2.613175 2.818803 18 H 3.741812 2.462894 4.593935 1.818134 2.887444 6 7 8 9 10 6 H 0.000000 7 C 2.695509 0.000000 8 H 3.721397 1.096537 0.000000 9 C 2.716537 1.495750 2.236237 0.000000 10 H 3.784248 2.170990 2.426459 1.121074 0.000000 11 H 2.973819 2.070159 2.862193 1.116554 1.789095 12 H 2.240088 2.069928 2.855637 1.116283 1.788732 13 C 2.603724 3.400495 4.358480 2.200000 2.869968 14 C 1.973620 3.656024 4.734870 2.924248 3.865406 15 H 2.940769 3.741930 4.594083 2.462932 2.887206 16 H 3.536420 3.737283 4.581581 2.426971 2.818846 17 H 1.829798 4.174574 5.249385 3.606592 4.564877 18 H 2.669046 4.152009 5.220295 3.568005 4.510120 11 12 13 14 15 11 H 0.000000 12 H 1.982493 0.000000 13 C 1.973856 1.961646 0.000000 14 C 2.604091 2.644417 1.346654 0.000000 15 H 2.669227 1.818137 1.101901 2.138230 0.000000 16 H 1.829636 2.612992 1.101515 2.142473 1.843480 17 H 3.536919 3.033240 2.142568 1.101498 2.500725 18 H 2.941060 3.555124 2.138202 1.101891 3.104923 16 17 18 16 H 0.000000 17 H 3.108312 0.000000 18 H 2.500523 1.843336 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635163 0.670031 0.004348 2 6 0 -0.318141 1.379051 0.008909 3 1 0 -2.551795 1.271837 0.007942 4 1 0 0.120815 1.135264 -0.988081 5 1 0 -0.454415 2.491689 0.026124 6 1 0 0.130145 1.105402 0.994225 7 6 0 -1.635199 -0.670010 -0.004395 8 1 0 -2.551852 -1.271779 -0.008121 9 6 0 -0.318189 -1.379046 -0.008813 10 1 0 -0.454418 -2.491688 -0.025465 11 1 0 0.129945 -1.105784 -0.994306 12 1 0 0.120916 -1.134659 0.987957 13 6 0 1.765185 -0.672970 0.022929 14 6 0 1.765207 0.672901 -0.022974 15 1 0 1.937179 -1.214515 0.967034 16 1 0 1.946934 -1.284406 -0.875095 17 1 0 1.947243 1.284491 0.874867 18 1 0 1.937104 1.214404 -0.967108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9633041 2.8465793 1.9103183 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233808370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282468449 A.U. after 8 cycles Convg = 0.6743D-08 -V/T = 1.0053 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 -0.000001017 -0.000001201 -0.000001758 2 6 -0.075508134 -0.022129362 -0.028368139 3 1 -0.000000097 0.000000206 -0.000000012 4 1 0.000000822 -0.000002875 0.000017567 5 1 -0.000000209 0.000000289 -0.000000262 6 1 -0.000000160 -0.000000094 -0.000000634 7 6 -0.000001478 -0.000000477 -0.000000050 8 1 -0.000000359 -0.000000056 -0.000000063 9 6 -0.077338584 -0.019354284 0.025274854 10 1 0.000000033 -0.000000041 0.000000281 11 1 0.000000551 -0.000000080 0.000000205 12 1 -0.000008591 0.000014688 -0.000005596 13 6 0.077344025 0.019355898 -0.025272309 14 6 0.075522352 0.022112462 0.028348653 15 1 0.000005822 -0.000013410 0.000002161 16 1 0.000000073 0.000000041 -0.000000180 17 1 -0.000014570 0.000018704 0.000004729 18 1 -0.000000477 -0.000000406 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.077344025 RMS 0.022763793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070829023 RMS 0.012064182 Search for a local minimum. Step number 32 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.52D-07 DEPred=-1.51D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.16D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00474 0.00679 0.01327 0.01635 Eigenvalues --- 0.01800 0.02448 0.02622 0.02744 0.03298 Eigenvalues --- 0.03601 0.04577 0.05672 0.07184 0.07470 Eigenvalues --- 0.07648 0.08849 0.09881 0.10559 0.11221 Eigenvalues --- 0.12826 0.14455 0.14786 0.15030 0.15650 Eigenvalues --- 0.15995 0.16117 0.16403 0.19167 0.22108 Eigenvalues --- 0.29756 0.30344 0.31456 0.32314 0.33011 Eigenvalues --- 0.36457 0.37210 0.37951 0.39199 0.39606 Eigenvalues --- 0.39876 0.45661 0.48100 0.49182 0.63325 Eigenvalues --- 0.822551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.68214105D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29625 0.54466 -0.83036 -0.21778 0.20722 Iteration 1 RMS(Cart)= 0.00119122 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82656 0.00150 0.00001 0.00000 0.00001 2.82657 R2 2.07216 0.00000 0.00000 0.00000 0.00000 2.07215 R3 2.53236 0.00309 0.00001 0.00000 0.00000 2.53237 R4 2.10948 0.00521 0.00002 0.00000 0.00001 2.10950 R5 2.11854 0.00000 -0.00001 0.00000 -0.00001 2.11853 R6 2.10998 0.00000 -0.00001 0.00000 -0.00001 2.10997 R7 4.15740 0.07083 0.00000 0.00000 0.00000 4.15740 R8 4.93819 0.00830 0.00238 0.00002 0.00239 4.94058 R9 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R10 2.82656 0.00143 0.00001 0.00000 0.00001 2.82657 R11 2.11852 0.00000 -0.00001 0.00000 -0.00001 2.11852 R12 2.10998 0.00000 -0.00001 0.00000 -0.00001 2.10997 R13 2.10947 0.00629 0.00001 0.00001 0.00001 2.10948 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43578 0.01430 0.00037 0.00003 0.00039 3.43617 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08229 -0.00159 -0.00002 0.00000 -0.00002 2.08227 R18 2.08156 0.00000 0.00001 0.00000 0.00001 2.08157 R19 2.08153 -0.00126 0.00001 0.00000 0.00001 2.08154 R20 2.08227 0.00000 -0.00002 0.00000 -0.00002 2.08225 A1 2.06676 -0.00162 0.00002 0.00000 0.00002 2.06678 A2 2.06469 0.00325 -0.00004 0.00001 -0.00003 2.06466 A3 2.15174 -0.00163 0.00002 0.00000 0.00002 2.15175 A4 1.81316 0.00687 -0.00003 0.00001 -0.00003 1.81313 A5 1.94278 0.00021 0.00002 0.00000 0.00002 1.94280 A6 1.81320 -0.00386 -0.00003 0.00000 -0.00003 1.81317 A7 1.85278 -0.00113 0.00003 0.00000 0.00003 1.85281 A8 2.18554 -0.00241 -0.00003 0.00001 -0.00002 2.18552 A9 1.85302 0.00057 0.00003 -0.00001 0.00002 1.85304 A10 1.18710 0.01253 -0.00035 0.00002 -0.00034 1.18676 A11 2.15175 -0.00159 0.00002 -0.00001 0.00001 2.15177 A12 2.06465 0.00317 -0.00003 0.00001 -0.00003 2.06462 A13 2.06678 -0.00159 0.00002 0.00000 0.00001 2.06680 A14 1.94284 0.00025 0.00002 0.00000 0.00002 1.94285 A15 1.81315 -0.00282 -0.00003 0.00000 -0.00002 1.81313 A16 1.81310 0.00500 -0.00002 0.00001 -0.00002 1.81308 A17 1.85309 0.00036 0.00002 0.00000 0.00001 1.85310 A18 1.85287 0.00037 0.00003 -0.00001 0.00003 1.85290 A19 2.18544 -0.00295 -0.00001 0.00000 -0.00001 2.18542 A20 1.95311 0.01648 -0.00128 0.00000 -0.00129 1.95182 A21 2.11809 0.00486 0.00017 0.00000 0.00017 2.11827 A22 2.12583 -0.00127 -0.00017 0.00000 -0.00017 2.12566 A23 1.98226 -0.00147 -0.00001 0.00000 -0.00001 1.98226 A24 2.12602 0.00429 -0.00016 0.00000 -0.00017 2.12585 A25 2.11806 -0.00010 0.00018 0.00000 0.00017 2.11823 A26 1.98206 -0.00329 -0.00001 0.00000 -0.00001 1.98206 A27 1.40235 0.01179 0.00010 0.00002 0.00011 1.40246 A28 0.75494 0.02041 -0.00090 0.00001 -0.00091 0.75403 D1 -1.97691 -0.00259 -0.00047 0.00000 -0.00046 -1.97737 D2 0.00992 -0.00013 -0.00043 0.00000 -0.00043 0.00948 D3 1.99704 -0.00144 -0.00040 -0.00001 -0.00042 1.99663 D4 1.16429 -0.00070 -0.00045 0.00001 -0.00044 1.16386 D5 -3.13207 0.00176 -0.00041 0.00001 -0.00041 -3.13247 D6 -1.14494 0.00045 -0.00038 0.00000 -0.00039 -1.14533 D7 3.14142 -0.00356 0.00000 -0.00001 0.00000 3.14142 D8 0.00021 -0.00437 -0.00002 -0.00001 -0.00002 0.00018 D9 -0.00058 -0.00157 0.00002 0.00001 0.00003 -0.00055 D10 3.14139 -0.00238 0.00000 0.00000 0.00001 3.14140 D11 -2.52515 0.00331 0.00090 0.00002 0.00092 -2.52423 D12 1.70764 0.00043 0.00087 0.00002 0.00090 1.70854 D13 -0.45688 0.00276 0.00082 0.00003 0.00085 -0.45603 D14 2.50677 -0.00108 0.00232 0.00001 0.00233 2.50910 D15 -3.13262 0.00037 -0.00040 0.00000 -0.00039 -3.13301 D16 -1.14541 -0.00061 -0.00038 0.00000 -0.00038 -1.14579 D17 1.16364 -0.00285 -0.00043 0.00001 -0.00042 1.16322 D18 0.00933 -0.00040 -0.00041 0.00000 -0.00041 0.00892 D19 1.99654 -0.00138 -0.00040 0.00000 -0.00040 1.99613 D20 -1.97759 -0.00362 -0.00045 0.00000 -0.00044 -1.97804 D21 -2.69134 0.00268 -0.00109 0.00002 -0.00108 -2.69241 D22 1.54138 -0.00004 -0.00112 0.00002 -0.00110 1.54028 D23 -0.62325 0.00147 -0.00117 0.00003 -0.00113 -0.62439 D24 0.77052 0.00066 0.00247 0.00000 0.00247 0.77299 D25 0.01188 0.00507 -0.00052 0.00001 -0.00052 0.01136 D26 2.77406 0.00723 -0.00051 -0.00001 -0.00052 2.77353 D27 -2.75049 -0.00143 -0.00052 0.00001 -0.00051 -2.75099 D28 0.01169 0.00073 -0.00051 -0.00001 -0.00051 0.01118 D29 1.62280 -0.00622 -0.00151 -0.00001 -0.00151 1.62128 D30 -1.86920 -0.00031 -0.00155 -0.00001 -0.00156 -1.87076 D31 -2.21805 0.01049 0.00048 0.00000 0.00047 -2.21757 D32 1.27585 0.00799 0.00043 0.00001 0.00044 1.27628 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003719 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-1.419106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441790 -0.281020 -0.668572 2 6 0 -0.139574 0.000592 -1.348442 3 1 0 -2.299521 -0.575078 -1.285192 4 1 0 0.530671 -0.818383 -0.993232 5 1 0 -0.224230 -0.125215 -2.459219 6 1 0 0.025391 1.090471 -1.170599 7 6 0 -1.501136 -0.161454 0.664834 8 1 0 -2.412291 -0.347634 1.245801 9 6 0 -0.261757 0.246918 1.395904 10 1 0 -0.440084 0.301910 2.501334 11 1 0 0.437835 -0.608445 1.235877 12 1 0 -0.084316 1.295680 1.057215 13 6 0 1.773078 0.754456 0.731183 14 6 0 1.846194 0.584138 -0.602654 15 1 0 1.670460 1.757064 1.176613 16 1 0 2.152744 -0.003392 1.434654 17 1 0 1.817187 1.436957 -1.299198 18 1 0 2.281068 -0.328319 -1.041346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495758 0.000000 3 H 1.096537 2.236239 0.000000 4 H 2.069967 1.116298 2.855594 0.000000 5 H 2.170978 1.121080 2.426427 1.788707 0.000000 6 H 2.070178 1.116548 2.862237 1.982546 1.789062 7 C 1.340071 2.435855 2.147348 2.703511 3.375131 8 H 2.147355 3.466497 2.543693 3.727720 4.308626 9 C 2.435828 2.758086 3.466473 2.733272 3.873224 10 H 3.375133 3.873225 4.308642 3.795973 4.983584 11 H 2.695760 2.717173 3.721561 2.240897 3.784914 12 H 2.703157 2.732671 3.727431 3.008621 3.795237 13 C 3.656076 2.924276 4.734922 2.644051 3.865453 14 C 3.400541 2.200000 4.358508 1.962197 2.869960 15 H 4.152660 3.568938 5.221122 3.555316 4.511330 16 H 4.173884 3.605601 5.248528 3.031495 4.563671 17 H 3.737654 2.427856 4.582113 2.614440 2.820179 18 H 3.741773 2.462112 4.593707 1.818342 2.885850 6 7 8 9 10 6 H 0.000000 7 C 2.695629 0.000000 8 H 3.721482 1.096535 0.000000 9 C 2.716795 1.495757 2.236251 0.000000 10 H 3.784388 2.171006 2.426493 1.121071 0.000000 11 H 2.974484 2.070145 2.862051 1.116550 1.789098 12 H 2.239933 2.069923 2.855786 1.116288 1.788751 13 C 2.604629 3.400554 4.358525 2.200000 2.869898 14 C 1.973387 3.656097 4.734942 2.924279 3.865418 15 H 2.942788 3.741877 4.593843 2.462132 2.885611 16 H 3.536879 3.737438 4.581890 2.427751 2.820244 17 H 1.829514 4.174159 5.248834 3.605798 4.563731 18 H 2.667910 4.152584 5.221018 3.568900 4.511368 11 12 13 14 15 11 H 0.000000 12 H 1.982487 0.000000 13 C 1.973598 1.961920 0.000000 14 C 2.604981 2.643544 1.346654 0.000000 15 H 2.668054 1.818342 1.101890 2.138324 0.000000 16 H 1.829348 2.614285 1.101522 2.142379 1.843472 17 H 3.537356 3.031229 2.142476 1.101506 2.500727 18 H 2.943080 3.554767 2.138297 1.101882 3.104997 16 17 18 16 H 0.000000 17 H 3.108239 0.000000 18 H 2.500524 1.843331 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635197 0.670035 0.004150 2 6 0 -0.318149 1.379018 0.008529 3 1 0 -2.551818 1.271855 0.007582 4 1 0 0.120999 1.134527 -0.988212 5 1 0 -0.454368 2.491669 0.024996 6 1 0 0.129907 1.105961 0.994108 7 6 0 -1.635233 -0.670009 -0.004205 8 1 0 -2.551876 -1.271792 -0.007773 9 6 0 -0.318198 -1.379016 -0.008424 10 1 0 -0.454380 -2.491671 -0.024345 11 1 0 0.129724 -1.106345 -0.994173 12 1 0 0.121089 -1.133947 0.988104 13 6 0 1.765219 -0.673003 0.021927 14 6 0 1.765242 0.672935 -0.021975 15 1 0 1.937427 -1.216114 0.965080 16 1 0 1.946763 -1.282954 -0.877156 17 1 0 1.947056 1.283041 0.876930 18 1 0 1.937369 1.216003 -0.965157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9634613 2.8465028 1.9102829 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6233205512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282326261 A.U. after 8 cycles Convg = 0.6839D-08 -V/T = 1.0053 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 -0.000000807 0.000000393 -0.000002160 2 6 -0.075493705 -0.022184518 -0.028358533 3 1 0.000000081 -0.000000004 -0.000000070 4 1 0.000000403 -0.000002528 0.000016443 5 1 -0.000000173 0.000000243 -0.000000357 6 1 0.000000289 -0.000000063 -0.000000517 7 6 0.000000409 -0.000000690 0.000001608 8 1 -0.000000133 0.000000045 0.000000081 9 6 -0.077355155 -0.019301503 0.025266003 10 1 -0.000000139 0.000000054 -0.000000093 11 1 0.000000011 0.000000193 -0.000000012 12 1 -0.000008533 0.000014938 -0.000005681 13 6 0.077359148 0.019300755 -0.025263470 14 6 0.075507404 0.022167345 0.028338759 15 1 0.000005779 -0.000012135 0.000002553 16 1 -0.000000163 0.000000122 0.000000415 17 1 -0.000014241 0.000017920 0.000004571 18 1 -0.000000476 -0.000000567 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.077359148 RMS 0.022763455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070841921 RMS 0.012064693 Search for a local minimum. Step number 33 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.42D-07 DEPred=-1.42D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.87D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00471 0.00680 0.01326 0.01637 Eigenvalues --- 0.01788 0.02429 0.02631 0.02738 0.03300 Eigenvalues --- 0.03594 0.04567 0.05671 0.07172 0.07472 Eigenvalues --- 0.07643 0.08821 0.09886 0.10560 0.11224 Eigenvalues --- 0.12835 0.14452 0.14771 0.15068 0.15655 Eigenvalues --- 0.15999 0.16118 0.16408 0.19163 0.22113 Eigenvalues --- 0.29749 0.30336 0.31452 0.32291 0.33009 Eigenvalues --- 0.36410 0.37216 0.37879 0.39247 0.39610 Eigenvalues --- 0.39791 0.45553 0.48133 0.49173 0.63295 Eigenvalues --- 0.824151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.68244097D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.65552 0.00571 -0.66154 -0.34046 0.34077 Iteration 1 RMS(Cart)= 0.00113655 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82657 0.00150 0.00001 0.00000 0.00001 2.82658 R2 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R3 2.53237 0.00309 0.00000 0.00000 0.00000 2.53237 R4 2.10950 0.00520 0.00001 0.00000 0.00001 2.10950 R5 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11853 R6 2.10997 0.00000 -0.00001 0.00000 -0.00001 2.10996 R7 4.15740 0.07084 0.00000 0.00000 0.00000 4.15740 R8 4.94058 0.00829 0.00229 0.00003 0.00231 4.94289 R9 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R10 2.82657 0.00142 0.00001 0.00000 0.00000 2.82658 R11 2.11852 0.00000 0.00000 0.00000 -0.00001 2.11851 R12 2.10997 0.00000 -0.00001 0.00000 -0.00001 2.10996 R13 2.10948 0.00629 0.00001 0.00001 0.00001 2.10949 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43617 0.01430 0.00037 0.00003 0.00039 3.43656 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08227 -0.00158 -0.00002 0.00000 -0.00002 2.08225 R18 2.08157 0.00000 0.00001 0.00000 0.00001 2.08159 R19 2.08154 -0.00126 0.00001 0.00000 0.00001 2.08156 R20 2.08225 0.00000 -0.00002 0.00000 -0.00002 2.08224 A1 2.06678 -0.00163 0.00001 0.00000 0.00001 2.06679 A2 2.06466 0.00326 -0.00003 0.00000 -0.00003 2.06463 A3 2.15175 -0.00163 0.00001 0.00000 0.00001 2.15177 A4 1.81313 0.00686 -0.00002 0.00001 -0.00002 1.81311 A5 1.94280 0.00021 0.00002 0.00000 0.00002 1.94282 A6 1.81317 -0.00385 -0.00002 0.00000 -0.00002 1.81315 A7 1.85281 -0.00113 0.00003 0.00000 0.00003 1.85284 A8 2.18552 -0.00241 -0.00001 0.00000 -0.00001 2.18551 A9 1.85304 0.00057 0.00001 0.00000 0.00001 1.85305 A10 1.18676 0.01252 -0.00033 0.00001 -0.00034 1.18642 A11 2.15177 -0.00159 0.00001 0.00000 0.00001 2.15178 A12 2.06462 0.00318 -0.00002 0.00000 -0.00002 2.06460 A13 2.06680 -0.00159 0.00001 0.00000 0.00001 2.06681 A14 1.94285 0.00025 0.00001 0.00000 0.00001 1.94287 A15 1.81313 -0.00282 -0.00002 0.00000 -0.00002 1.81311 A16 1.81308 0.00499 -0.00002 0.00000 -0.00002 1.81306 A17 1.85310 0.00036 0.00001 0.00000 0.00001 1.85311 A18 1.85290 0.00037 0.00002 0.00000 0.00002 1.85292 A19 2.18542 -0.00294 -0.00001 0.00000 -0.00001 2.18542 A20 1.95182 0.01650 -0.00123 0.00001 -0.00124 1.95058 A21 2.11827 0.00485 0.00017 0.00000 0.00017 2.11844 A22 2.12566 -0.00127 -0.00016 0.00000 -0.00016 2.12551 A23 1.98226 -0.00147 -0.00001 0.00000 -0.00001 1.98224 A24 2.12585 0.00428 -0.00016 0.00000 -0.00016 2.12569 A25 2.11823 -0.00010 0.00016 0.00000 0.00016 2.11840 A26 1.98206 -0.00329 0.00000 0.00000 0.00000 1.98206 A27 1.40246 0.01179 0.00011 0.00001 0.00010 1.40256 A28 0.75403 0.02042 -0.00086 0.00002 -0.00087 0.75317 D1 -1.97737 -0.00259 -0.00043 -0.00001 -0.00044 -1.97781 D2 0.00948 -0.00013 -0.00040 0.00000 -0.00041 0.00908 D3 1.99663 -0.00144 -0.00039 -0.00001 -0.00040 1.99623 D4 1.16386 -0.00070 -0.00042 -0.00001 -0.00043 1.16343 D5 -3.13247 0.00176 -0.00039 -0.00001 -0.00040 -3.13287 D6 -1.14533 0.00045 -0.00038 -0.00001 -0.00039 -1.14571 D7 3.14142 -0.00355 0.00001 0.00000 0.00001 3.14143 D8 0.00018 -0.00436 -0.00001 0.00000 0.00000 0.00018 D9 -0.00055 -0.00157 0.00002 0.00000 0.00002 -0.00053 D10 3.14140 -0.00238 0.00001 0.00000 0.00001 3.14140 D11 -2.52423 0.00330 0.00088 0.00001 0.00089 -2.52334 D12 1.70854 0.00043 0.00086 0.00001 0.00087 1.70941 D13 -0.45603 0.00276 0.00082 0.00002 0.00083 -0.45520 D14 2.50910 -0.00110 0.00221 0.00001 0.00222 2.51132 D15 -3.13301 0.00037 -0.00037 0.00000 -0.00037 -3.13338 D16 -1.14579 -0.00061 -0.00037 0.00000 -0.00036 -1.14616 D17 1.16322 -0.00285 -0.00040 0.00000 -0.00039 1.16283 D18 0.00892 -0.00040 -0.00039 0.00000 -0.00038 0.00854 D19 1.99613 -0.00138 -0.00038 0.00001 -0.00037 1.99576 D20 -1.97804 -0.00362 -0.00041 0.00000 -0.00040 -1.97844 D21 -2.69241 0.00267 -0.00102 0.00000 -0.00101 -2.69343 D22 1.54028 -0.00004 -0.00103 0.00000 -0.00103 1.53925 D23 -0.62439 0.00147 -0.00106 0.00000 -0.00107 -0.62545 D24 0.77299 0.00068 0.00234 0.00000 0.00234 0.77533 D25 0.01136 0.00507 -0.00049 0.00000 -0.00050 0.01086 D26 2.77353 0.00722 -0.00049 0.00001 -0.00049 2.77304 D27 -2.75099 -0.00142 -0.00048 -0.00001 -0.00049 -2.75149 D28 0.01118 0.00073 -0.00049 0.00000 -0.00049 0.01069 D29 1.62128 -0.00620 -0.00144 0.00000 -0.00144 1.61984 D30 -1.87076 -0.00030 -0.00148 0.00000 -0.00148 -1.87224 D31 -2.21757 0.01047 0.00045 0.00001 0.00045 -2.21712 D32 1.27628 0.00798 0.00041 0.00000 0.00041 1.27669 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003537 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-1.285333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441749 -0.281291 -0.668547 2 6 0 -0.139438 0.000041 -1.348357 3 1 0 -2.299409 -0.575576 -1.285155 4 1 0 0.530866 -0.818550 -0.992365 5 1 0 -0.223825 -0.126596 -2.459057 6 1 0 0.025291 1.090073 -1.171265 7 6 0 -1.501237 -0.161192 0.664806 8 1 0 -2.412447 -0.347134 1.245762 9 6 0 -0.261913 0.247458 1.395818 10 1 0 -0.440422 0.303279 2.501174 11 1 0 0.437524 -0.608160 1.236513 12 1 0 -0.084205 1.295939 1.056381 13 6 0 1.773325 0.753642 0.731300 14 6 0 1.846000 0.584967 -0.602772 15 1 0 1.671061 1.755634 1.178172 16 1 0 2.153094 -0.005264 1.433584 17 1 0 1.816490 1.438742 -1.298133 18 1 0 2.280924 -0.326766 -1.042896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495761 0.000000 3 H 1.096535 2.236248 0.000000 4 H 2.069955 1.116302 2.855735 0.000000 5 H 2.170989 1.121077 2.426454 1.788727 0.000000 6 H 2.070162 1.116543 2.862095 1.982537 1.789064 7 C 1.340073 2.435840 2.147357 2.703290 3.375130 8 H 2.147363 3.466489 2.543718 3.727537 4.308641 9 C 2.435815 2.758027 3.466467 2.732817 3.873168 10 H 3.375132 3.873168 4.308655 3.795618 4.983533 11 H 2.695879 2.717415 3.721650 2.240730 3.785040 12 H 2.702954 2.732246 3.727263 3.007779 3.794918 13 C 3.656140 2.924303 4.734984 2.643201 3.865462 14 C 3.400592 2.200000 4.358546 1.962452 2.869894 15 H 4.153194 3.569785 5.221796 3.554954 4.512517 16 H 4.173493 3.604848 5.248008 3.029568 4.562578 17 H 3.737782 2.428588 4.582387 2.615662 2.821508 18 H 3.741724 2.461354 4.593479 1.818545 2.884328 6 7 8 9 10 6 H 0.000000 7 C 2.695758 0.000000 8 H 3.721578 1.096534 0.000000 9 C 2.717058 1.495760 2.236258 0.000000 10 H 3.784540 2.171016 2.426516 1.121068 0.000000 11 H 2.975118 2.070127 2.861915 1.116545 1.789100 12 H 2.239816 2.069913 2.855917 1.116293 1.788768 13 C 2.605487 3.400603 4.358562 2.200000 2.869836 14 C 1.973145 3.656160 4.735004 2.924307 3.865431 15 H 2.944722 3.741823 4.593609 2.461373 2.884100 16 H 3.537308 3.737575 4.582173 2.428488 2.821572 17 H 1.829224 4.173755 5.248300 3.605037 4.562638 18 H 2.666795 4.153120 5.221695 3.569745 4.512551 11 12 13 14 15 11 H 0.000000 12 H 1.982484 0.000000 13 C 1.973350 1.962188 0.000000 14 C 2.605826 2.642719 1.346655 0.000000 15 H 2.666935 1.818547 1.101881 2.138417 0.000000 16 H 1.829071 2.615515 1.101529 2.142295 1.843462 17 H 3.537766 3.029318 2.142387 1.101513 2.500731 18 H 2.944998 3.554430 2.138389 1.101873 3.105071 16 17 18 16 H 0.000000 17 H 3.108173 0.000000 18 H 2.500532 1.843330 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635226 0.670037 0.003972 2 6 0 -0.318157 1.378991 0.008157 3 1 0 -2.551838 1.271869 0.007254 4 1 0 0.121165 1.133833 -0.988349 5 1 0 -0.454333 2.491654 0.023910 6 1 0 0.129694 1.106511 0.993982 7 6 0 -1.635260 -0.670012 -0.004023 8 1 0 -2.551894 -1.271807 -0.007436 9 6 0 -0.318205 -1.378988 -0.008058 10 1 0 -0.454347 -2.491655 -0.023290 11 1 0 0.129515 -1.106875 -0.994046 12 1 0 0.121249 -1.133282 0.988245 13 6 0 1.765250 -0.673033 0.020973 14 6 0 1.765273 0.672968 -0.021017 15 1 0 1.937666 -1.217640 0.963213 16 1 0 1.946594 -1.281568 -0.879119 17 1 0 1.946874 1.281653 0.878902 18 1 0 1.937610 1.217530 -0.963289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9635946 2.8464393 1.9102519 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232786836 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282197441 A.U. after 8 cycles Convg = 0.5372D-08 -V/T = 1.0053 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 -0.000000965 -0.000000078 -0.000001426 2 6 -0.075480306 -0.022235558 -0.028351265 3 1 -0.000000081 0.000000109 -0.000000019 4 1 0.000001226 -0.000003216 0.000016077 5 1 -0.000000065 0.000000018 -0.000000194 6 1 -0.000000262 0.000000113 -0.000000108 7 6 -0.000000908 -0.000000603 0.000000759 8 1 -0.000000086 -0.000000049 -0.000000049 9 6 -0.077369057 -0.019249994 0.025259068 10 1 0.000000013 0.000000138 -0.000000143 11 1 0.000000098 0.000000104 -0.000000184 12 1 -0.000007648 0.000014918 -0.000005763 13 6 0.077373173 0.019248297 -0.025256362 14 6 0.075492890 0.022219710 0.028332471 15 1 0.000005537 -0.000011302 0.000002272 16 1 -0.000000007 0.000000311 0.000000137 17 1 -0.000013177 0.000017326 0.000004315 18 1 -0.000000376 -0.000000242 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.077373173 RMS 0.022763134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070855582 RMS 0.012065282 Search for a local minimum. Step number 34 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.29D-07 DEPred=-1.29D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.60D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00469 0.00675 0.01330 0.01637 Eigenvalues --- 0.01779 0.02426 0.02621 0.02735 0.03297 Eigenvalues --- 0.03603 0.04562 0.05669 0.07167 0.07467 Eigenvalues --- 0.07640 0.08793 0.09887 0.10566 0.11226 Eigenvalues --- 0.12827 0.14446 0.14776 0.15085 0.15634 Eigenvalues --- 0.16000 0.16119 0.16415 0.19149 0.22104 Eigenvalues --- 0.29750 0.30341 0.31457 0.32269 0.33006 Eigenvalues --- 0.36372 0.37214 0.37827 0.39244 0.39612 Eigenvalues --- 0.39759 0.45541 0.48132 0.49165 0.63333 Eigenvalues --- 0.825431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.68279016D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.72713 1.02323 -0.39185 -0.32922 -0.02929 Iteration 1 RMS(Cart)= 0.00106994 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82658 0.00151 0.00001 0.00000 0.00001 2.82659 R2 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R3 2.53237 0.00309 0.00000 0.00000 0.00000 2.53237 R4 2.10950 0.00519 0.00001 0.00000 0.00001 2.10952 R5 2.11853 0.00000 -0.00001 0.00000 -0.00001 2.11852 R6 2.10996 0.00000 -0.00001 0.00000 -0.00001 2.10995 R7 4.15740 0.07086 0.00000 0.00000 0.00000 4.15740 R8 4.94289 0.00828 0.00214 0.00004 0.00217 4.94506 R9 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R10 2.82658 0.00142 0.00001 0.00000 0.00001 2.82658 R11 2.11851 0.00000 -0.00001 0.00000 -0.00001 2.11851 R12 2.10996 0.00000 -0.00001 0.00000 -0.00001 2.10996 R13 2.10949 0.00628 0.00001 0.00001 0.00001 2.10950 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43656 0.01429 0.00034 0.00003 0.00036 3.43691 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08225 -0.00157 -0.00002 0.00000 -0.00002 2.08223 R18 2.08159 0.00000 0.00001 0.00000 0.00001 2.08160 R19 2.08156 -0.00127 0.00001 0.00000 0.00001 2.08157 R20 2.08224 0.00000 -0.00002 0.00000 -0.00002 2.08222 A1 2.06679 -0.00163 0.00002 0.00000 0.00001 2.06680 A2 2.06463 0.00326 -0.00003 0.00000 -0.00003 2.06460 A3 2.15177 -0.00163 0.00001 0.00000 0.00002 2.15178 A4 1.81311 0.00685 -0.00003 0.00001 -0.00002 1.81309 A5 1.94282 0.00021 0.00002 0.00000 0.00002 1.94284 A6 1.81315 -0.00385 -0.00003 0.00000 -0.00003 1.81312 A7 1.85284 -0.00113 0.00003 0.00000 0.00003 1.85286 A8 2.18551 -0.00241 -0.00002 0.00000 -0.00002 2.18549 A9 1.85305 0.00057 0.00002 0.00000 0.00002 1.85307 A10 1.18642 0.01251 -0.00031 0.00001 -0.00031 1.18611 A11 2.15178 -0.00159 0.00001 0.00000 0.00002 2.15179 A12 2.06460 0.00318 -0.00003 0.00000 -0.00003 2.06457 A13 2.06681 -0.00159 0.00001 0.00000 0.00001 2.06682 A14 1.94287 0.00025 0.00002 0.00000 0.00002 1.94288 A15 1.81311 -0.00282 -0.00002 0.00000 -0.00002 1.81308 A16 1.81306 0.00499 -0.00002 0.00000 -0.00002 1.81304 A17 1.85311 0.00036 0.00001 0.00000 0.00002 1.85313 A18 1.85292 0.00037 0.00003 0.00000 0.00002 1.85294 A19 2.18542 -0.00294 -0.00001 0.00000 -0.00001 2.18541 A20 1.95058 0.01651 -0.00116 0.00001 -0.00116 1.94942 A21 2.11844 0.00484 0.00016 0.00000 0.00016 2.11859 A22 2.12551 -0.00126 -0.00015 0.00000 -0.00015 2.12536 A23 1.98224 -0.00146 -0.00001 -0.00001 -0.00001 1.98223 A24 2.12569 0.00427 -0.00015 0.00000 -0.00015 2.12553 A25 2.11840 -0.00010 0.00016 0.00000 0.00016 2.11856 A26 1.98206 -0.00329 -0.00001 0.00000 -0.00001 1.98205 A27 1.40256 0.01179 0.00010 0.00001 0.00009 1.40264 A28 0.75317 0.02043 -0.00082 0.00002 -0.00082 0.75235 D1 -1.97781 -0.00258 -0.00042 0.00000 -0.00042 -1.97823 D2 0.00908 -0.00013 -0.00039 0.00000 -0.00039 0.00869 D3 1.99623 -0.00144 -0.00037 0.00000 -0.00037 1.99586 D4 1.16343 -0.00070 -0.00040 0.00000 -0.00040 1.16303 D5 -3.13287 0.00175 -0.00037 0.00000 -0.00037 -3.13324 D6 -1.14571 0.00045 -0.00035 -0.00001 -0.00036 -1.14607 D7 3.14143 -0.00355 0.00000 0.00000 0.00001 3.14144 D8 0.00018 -0.00436 -0.00002 0.00000 -0.00001 0.00018 D9 -0.00053 -0.00157 0.00002 0.00000 0.00002 -0.00051 D10 3.14140 -0.00238 0.00001 0.00000 0.00001 3.14141 D11 -2.52334 0.00330 0.00082 0.00001 0.00083 -2.52251 D12 1.70941 0.00043 0.00080 0.00001 0.00081 1.71022 D13 -0.45520 0.00276 0.00075 0.00002 0.00077 -0.45443 D14 2.51132 -0.00112 0.00209 0.00001 0.00210 2.51343 D15 -3.13338 0.00037 -0.00035 0.00000 -0.00035 -3.13374 D16 -1.14616 -0.00061 -0.00034 0.00000 -0.00034 -1.14650 D17 1.16283 -0.00284 -0.00038 0.00000 -0.00038 1.16245 D18 0.00854 -0.00040 -0.00037 0.00001 -0.00037 0.00817 D19 1.99576 -0.00138 -0.00036 0.00001 -0.00035 1.99541 D20 -1.97844 -0.00361 -0.00040 0.00001 -0.00039 -1.97883 D21 -2.69343 0.00267 -0.00098 0.00001 -0.00097 -2.69440 D22 1.53925 -0.00004 -0.00100 0.00001 -0.00099 1.53826 D23 -0.62545 0.00147 -0.00103 0.00000 -0.00103 -0.62648 D24 0.77533 0.00069 0.00222 0.00000 0.00221 0.77754 D25 0.01086 0.00508 -0.00046 0.00000 -0.00047 0.01040 D26 2.77304 0.00721 -0.00047 0.00001 -0.00047 2.77258 D27 -2.75149 -0.00141 -0.00046 -0.00001 -0.00046 -2.75195 D28 0.01069 0.00073 -0.00046 0.00000 -0.00046 0.01023 D29 1.61984 -0.00618 -0.00136 0.00000 -0.00136 1.61848 D30 -1.87224 -0.00028 -0.00140 0.00000 -0.00140 -1.87364 D31 -2.21712 0.01046 0.00043 0.00001 0.00043 -2.21669 D32 1.27669 0.00798 0.00039 0.00000 0.00039 1.27708 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003321 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.042164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441716 -0.281549 -0.668525 2 6 0 -0.139311 -0.000476 -1.348270 3 1 0 -2.299309 -0.576043 -1.285123 4 1 0 0.531052 -0.818706 -0.991534 5 1 0 -0.223432 -0.127894 -2.458897 6 1 0 0.025188 1.089699 -1.171874 7 6 0 -1.501339 -0.160945 0.664780 8 1 0 -2.412599 -0.346661 1.245726 9 6 0 -0.262059 0.247962 1.395730 10 1 0 -0.440728 0.304571 2.501017 11 1 0 0.437225 -0.607900 1.237100 12 1 0 -0.084093 1.296176 1.055579 13 6 0 1.773558 0.752878 0.731408 14 6 0 1.845818 0.585747 -0.602881 15 1 0 1.671625 1.754288 1.179635 16 1 0 2.153424 -0.007021 1.432576 17 1 0 1.815833 1.440420 -1.297130 18 1 0 2.280793 -0.325300 -1.044353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495765 0.000000 3 H 1.096534 2.236259 0.000000 4 H 2.069948 1.116309 2.855875 0.000000 5 H 2.171004 1.121073 2.426488 1.788748 0.000000 6 H 2.070142 1.116538 2.861959 1.982531 1.789070 7 C 1.340075 2.435825 2.147367 2.703080 3.375129 8 H 2.147373 3.466482 2.543747 3.727364 4.308659 9 C 2.435800 2.757957 3.466460 2.732369 3.873101 10 H 3.375131 3.873102 4.308673 3.795263 4.983472 11 H 2.695984 2.717627 3.721725 2.240548 3.785138 12 H 2.702755 2.731821 3.727099 3.006958 3.794592 13 C 3.656205 2.924324 4.735047 2.642390 3.865459 14 C 3.400646 2.200000 4.358588 1.962690 2.869822 15 H 4.153699 3.570573 5.222431 3.554599 4.513620 16 H 4.173131 3.604134 5.247524 3.027744 4.561537 17 H 3.737907 2.429277 4.582647 2.616811 2.822749 18 H 3.741688 2.460645 4.593274 1.818744 2.882888 6 7 8 9 10 6 H 0.000000 7 C 2.695866 0.000000 8 H 3.721657 1.096532 0.000000 9 C 2.717283 1.495764 2.236269 0.000000 10 H 3.784658 2.171029 2.426547 1.121065 0.000000 11 H 2.975698 2.070109 2.861786 1.116540 1.789104 12 H 2.239670 2.069906 2.856047 1.116300 1.788787 13 C 2.606287 3.400656 4.358603 2.200000 2.869767 14 C 1.972921 3.656224 4.735066 2.924328 3.865429 15 H 2.946528 3.741776 4.593390 2.460660 2.882666 16 H 3.537704 3.737713 4.582449 2.429184 2.822815 17 H 1.828963 4.173379 5.247801 3.604316 4.561595 18 H 2.665752 4.153633 5.222341 3.570536 4.513653 11 12 13 14 15 11 H 0.000000 12 H 1.982480 0.000000 13 C 1.973126 1.962429 0.000000 14 C 2.606619 2.641923 1.346656 0.000000 15 H 2.665891 1.818736 1.101871 2.138503 0.000000 16 H 1.828827 2.616664 1.101536 2.142214 1.843453 17 H 3.538150 3.027502 2.142305 1.101520 2.500735 18 H 2.946801 3.554093 2.138476 1.101865 3.105140 16 17 18 16 H 0.000000 17 H 3.108110 0.000000 18 H 2.500540 1.843326 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635257 0.670039 0.003804 2 6 0 -0.318165 1.378958 0.007806 3 1 0 -2.551859 1.271884 0.006948 4 1 0 0.121324 1.133165 -0.988478 5 1 0 -0.454288 2.491634 0.022885 6 1 0 0.129488 1.107011 0.993864 7 6 0 -1.635290 -0.670014 -0.003850 8 1 0 -2.551913 -1.271824 -0.007115 9 6 0 -0.318212 -1.378956 -0.007715 10 1 0 -0.454304 -2.491634 -0.022295 11 1 0 0.129311 -1.107362 -0.993931 12 1 0 0.121407 -1.132637 0.988372 13 6 0 1.765281 -0.673060 0.020077 14 6 0 1.765303 0.672996 -0.020116 15 1 0 1.937889 -1.219072 0.961457 16 1 0 1.946438 -1.280262 -0.880960 17 1 0 1.946702 1.280345 0.880755 18 1 0 1.937843 1.218965 -0.961527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9637514 2.8463699 1.9102240 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232859015 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121282092984 A.U. after 8 cycles Convg = 0.5911D-08 -V/T = 1.0053 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 -0.000000822 -0.000000254 -0.000001023 2 6 -0.075466995 -0.022285036 -0.028342702 3 1 -0.000000038 0.000000128 0.000000003 4 1 0.000000669 -0.000002498 0.000015023 5 1 -0.000000143 0.000000026 -0.000000225 6 1 -0.000000228 0.000000212 -0.000000437 7 6 -0.000000872 -0.000000586 0.000000242 8 1 -0.000000032 -0.000000027 -0.000000117 9 6 -0.077382355 -0.019200777 0.025251520 10 1 -0.000000071 0.000000146 -0.000000207 11 1 0.000000630 0.000000243 -0.000000046 12 1 -0.000007701 0.000013855 -0.000005173 13 6 0.077386288 0.019198949 -0.025248672 14 6 0.075479404 0.022269412 0.028324390 15 1 0.000005447 -0.000010140 0.000002305 16 1 -0.000000196 0.000000134 0.000000232 17 1 -0.000012540 0.000016603 0.000004407 18 1 -0.000000445 -0.000000392 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.077386288 RMS 0.022762709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070867937 RMS 0.012065728 Search for a local minimum. Step number 35 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.04D-07 DEPred=-1.04D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.29D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00468 0.00678 0.01333 0.01638 Eigenvalues --- 0.01771 0.02407 0.02618 0.02724 0.03295 Eigenvalues --- 0.03603 0.04556 0.05669 0.07164 0.07467 Eigenvalues --- 0.07637 0.08766 0.09894 0.10564 0.11227 Eigenvalues --- 0.12833 0.14442 0.14763 0.15104 0.15633 Eigenvalues --- 0.15999 0.16119 0.16421 0.19118 0.22060 Eigenvalues --- 0.29745 0.30334 0.31461 0.32250 0.32999 Eigenvalues --- 0.36356 0.37217 0.37795 0.39295 0.39604 Eigenvalues --- 0.39786 0.45455 0.48115 0.49162 0.63330 Eigenvalues --- 0.826361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.68305316D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50024 -0.52246 0.58778 -0.69575 0.13018 Iteration 1 RMS(Cart)= 0.00102624 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82659 0.00151 0.00001 0.00000 0.00001 2.82659 R2 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R3 2.53237 0.00309 0.00000 0.00000 0.00000 2.53238 R4 2.10952 0.00518 0.00001 0.00000 0.00001 2.10953 R5 2.11852 0.00000 -0.00001 0.00000 -0.00001 2.11851 R6 2.10995 0.00000 -0.00001 0.00000 -0.00001 2.10994 R7 4.15740 0.07087 0.00000 0.00000 0.00000 4.15740 R8 4.94506 0.00827 0.00206 0.00002 0.00207 4.94712 R9 2.07215 0.00000 0.00000 0.00000 0.00000 2.07214 R10 2.82658 0.00142 0.00001 0.00000 0.00001 2.82659 R11 2.11851 0.00000 -0.00001 0.00000 -0.00001 2.11850 R12 2.10996 0.00000 -0.00001 0.00000 -0.00001 2.10995 R13 2.10950 0.00627 0.00001 0.00001 0.00001 2.10951 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43691 0.01428 0.00034 0.00004 0.00036 3.43727 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08223 -0.00156 -0.00002 0.00000 -0.00001 2.08222 R18 2.08160 0.00000 0.00001 0.00000 0.00001 2.08161 R19 2.08157 -0.00128 0.00001 0.00000 0.00001 2.08158 R20 2.08222 0.00000 -0.00001 0.00000 -0.00001 2.08221 A1 2.06680 -0.00163 0.00001 0.00000 0.00001 2.06681 A2 2.06460 0.00327 -0.00003 0.00001 -0.00002 2.06458 A3 2.15178 -0.00163 0.00001 0.00000 0.00001 2.15179 A4 1.81309 0.00684 -0.00002 0.00001 -0.00002 1.81307 A5 1.94284 0.00020 0.00002 0.00000 0.00001 1.94285 A6 1.81312 -0.00384 -0.00002 0.00000 -0.00002 1.81311 A7 1.85286 -0.00112 0.00003 0.00000 0.00002 1.85289 A8 2.18549 -0.00241 -0.00001 0.00000 -0.00001 2.18548 A9 1.85307 0.00057 0.00002 0.00000 0.00001 1.85309 A10 1.18611 0.01250 -0.00030 0.00001 -0.00029 1.18581 A11 2.15179 -0.00159 0.00001 0.00000 0.00001 2.15181 A12 2.06457 0.00319 -0.00002 0.00001 -0.00002 2.06455 A13 2.06682 -0.00159 0.00001 0.00000 0.00001 2.06683 A14 1.94288 0.00025 0.00002 0.00000 0.00001 1.94290 A15 1.81308 -0.00281 -0.00002 0.00000 -0.00002 1.81307 A16 1.81304 0.00498 -0.00002 0.00001 -0.00002 1.81302 A17 1.85313 0.00036 0.00001 0.00000 0.00001 1.85314 A18 1.85294 0.00037 0.00002 0.00000 0.00002 1.85296 A19 2.18541 -0.00294 -0.00001 0.00000 -0.00001 2.18540 A20 1.94942 0.01652 -0.00111 0.00001 -0.00112 1.94830 A21 2.11859 0.00484 0.00015 0.00000 0.00015 2.11874 A22 2.12536 -0.00126 -0.00014 0.00000 -0.00014 2.12522 A23 1.98223 -0.00146 -0.00001 0.00000 -0.00001 1.98222 A24 2.12553 0.00426 -0.00014 0.00000 -0.00015 2.12538 A25 2.11856 -0.00010 0.00015 0.00000 0.00015 2.11871 A26 1.98205 -0.00329 -0.00001 0.00000 0.00000 1.98205 A27 1.40264 0.01179 0.00009 0.00001 0.00008 1.40273 A28 0.75235 0.02044 -0.00078 0.00002 -0.00078 0.75157 D1 -1.97823 -0.00258 -0.00040 -0.00001 -0.00040 -1.97863 D2 0.00869 -0.00013 -0.00037 -0.00001 -0.00038 0.00831 D3 1.99586 -0.00144 -0.00036 -0.00001 -0.00037 1.99550 D4 1.16303 -0.00070 -0.00038 -0.00002 -0.00039 1.16264 D5 -3.13324 0.00175 -0.00035 -0.00002 -0.00037 -3.13361 D6 -1.14607 0.00045 -0.00033 -0.00002 -0.00035 -1.14642 D7 3.14144 -0.00355 0.00000 0.00000 0.00001 3.14145 D8 0.00018 -0.00435 -0.00002 0.00001 0.00000 0.00017 D9 -0.00051 -0.00157 0.00003 -0.00001 0.00002 -0.00049 D10 3.14141 -0.00237 0.00001 0.00000 0.00001 3.14142 D11 -2.52251 0.00329 0.00079 0.00002 0.00081 -2.52170 D12 1.71022 0.00043 0.00077 0.00002 0.00079 1.71101 D13 -0.45443 0.00275 0.00073 0.00003 0.00076 -0.45367 D14 2.51343 -0.00114 0.00200 0.00001 0.00202 2.51544 D15 -3.13374 0.00037 -0.00033 0.00000 -0.00034 -3.13407 D16 -1.14650 -0.00061 -0.00032 -0.00001 -0.00033 -1.14683 D17 1.16245 -0.00284 -0.00036 0.00000 -0.00036 1.16209 D18 0.00817 -0.00040 -0.00035 0.00000 -0.00035 0.00782 D19 1.99541 -0.00138 -0.00034 0.00000 -0.00034 1.99507 D20 -1.97883 -0.00361 -0.00038 0.00000 -0.00037 -1.97920 D21 -2.69440 0.00267 -0.00092 0.00002 -0.00090 -2.69530 D22 1.53826 -0.00003 -0.00094 0.00002 -0.00092 1.53734 D23 -0.62648 0.00147 -0.00097 0.00003 -0.00095 -0.62743 D24 0.77754 0.00070 0.00211 -0.00001 0.00210 0.77965 D25 0.01040 0.00508 -0.00045 0.00000 -0.00045 0.00995 D26 2.77258 0.00721 -0.00045 0.00000 -0.00045 2.77213 D27 -2.75195 -0.00140 -0.00044 -0.00001 -0.00044 -2.75239 D28 0.01023 0.00073 -0.00044 0.00000 -0.00044 0.00979 D29 1.61848 -0.00616 -0.00130 0.00000 -0.00130 1.61719 D30 -1.87364 -0.00027 -0.00134 0.00000 -0.00133 -1.87497 D31 -2.21669 0.01044 0.00041 0.00001 0.00041 -2.21628 D32 1.27708 0.00798 0.00037 0.00001 0.00038 1.27746 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003191 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-1.057745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441678 -0.281794 -0.668502 2 6 0 -0.139188 -0.000970 -1.348195 3 1 0 -2.299209 -0.576492 -1.285088 4 1 0 0.531232 -0.818849 -0.990749 5 1 0 -0.223065 -0.129146 -2.458750 6 1 0 0.025090 1.089345 -1.172482 7 6 0 -1.501431 -0.160709 0.664754 8 1 0 -2.412739 -0.346213 1.245689 9 6 0 -0.262199 0.248449 1.395653 10 1 0 -0.441034 0.305808 2.500872 11 1 0 0.436946 -0.607642 1.237678 12 1 0 -0.083990 1.296408 1.054827 13 6 0 1.773780 0.752141 0.731512 14 6 0 1.845642 0.586493 -0.602985 15 1 0 1.672169 1.752994 1.181036 16 1 0 2.153738 -0.008710 1.431607 17 1 0 1.815204 1.442028 -1.296162 18 1 0 2.280661 -0.323896 -1.045749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495769 0.000000 3 H 1.096532 2.236268 0.000000 4 H 2.069939 1.116314 2.856006 0.000000 5 H 2.171016 1.121070 2.426515 1.788765 0.000000 6 H 2.070127 1.116534 2.861828 1.982526 1.789074 7 C 1.340076 2.435813 2.147373 2.702880 3.375129 8 H 2.147379 3.466477 2.543767 3.727199 4.308673 9 C 2.435789 2.757906 3.466455 2.731955 3.873053 10 H 3.375129 3.873053 4.308684 3.794940 4.983427 11 H 2.696095 2.717853 3.721809 2.240399 3.785255 12 H 2.702573 2.731437 3.726949 3.006192 3.794308 13 C 3.656259 2.924347 4.735100 2.641612 3.865466 14 C 3.400689 2.200000 4.358621 1.962910 2.869765 15 H 4.154178 3.571332 5.223037 3.554259 4.514688 16 H 4.172775 3.603453 5.247051 3.025997 4.560546 17 H 3.738021 2.429938 4.582896 2.617905 2.823959 18 H 3.741644 2.459965 4.593070 1.818929 2.881518 6 7 8 9 10 6 H 0.000000 7 C 2.695985 0.000000 8 H 3.721745 1.096531 0.000000 9 C 2.717528 1.495767 2.236277 0.000000 10 H 3.784803 2.171039 2.426569 1.121062 0.000000 11 H 2.976283 2.070096 2.861664 1.116536 1.789106 12 H 2.239571 2.069899 2.856169 1.116306 1.788803 13 C 2.607070 3.400699 4.358635 2.200000 2.869712 14 C 1.972712 3.656277 4.735118 2.924350 3.865436 15 H 2.948278 3.741730 4.593183 2.459979 2.881309 16 H 3.538099 3.737836 4.582705 2.429850 2.824020 17 H 1.828713 4.173011 5.247315 3.603624 4.560600 18 H 2.664753 4.154115 5.222949 3.571297 4.514717 11 12 13 14 15 11 H 0.000000 12 H 1.982477 0.000000 13 C 1.972901 1.962669 0.000000 14 C 2.607378 2.641174 1.346657 0.000000 15 H 2.664880 1.818927 1.101863 2.138585 0.000000 16 H 1.828579 2.617770 1.101542 2.142138 1.843446 17 H 3.538515 3.025771 2.142223 1.101527 2.500733 18 H 2.948531 3.553784 2.138560 1.101857 3.105206 16 17 18 16 H 0.000000 17 H 3.108049 0.000000 18 H 2.500549 1.843324 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635282 0.670040 0.003642 2 6 0 -0.318173 1.378935 0.007472 3 1 0 -2.551877 1.271894 0.006650 4 1 0 0.121479 1.132535 -0.988596 5 1 0 -0.454258 2.491620 0.021897 6 1 0 0.129290 1.107515 0.993756 7 6 0 -1.635314 -0.670016 -0.003687 8 1 0 -2.551928 -1.271838 -0.006814 9 6 0 -0.318217 -1.378932 -0.007384 10 1 0 -0.454272 -2.491619 -0.021339 11 1 0 0.129126 -1.107844 -0.993816 12 1 0 0.121555 -1.132036 0.988499 13 6 0 1.765307 -0.673084 0.019215 14 6 0 1.765328 0.673024 -0.019254 15 1 0 1.938105 -1.220440 0.959771 16 1 0 1.946284 -1.279007 -0.882727 17 1 0 1.946536 1.279085 0.882530 18 1 0 1.938060 1.220339 -0.959838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9638672 2.8463142 1.9101979 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232447895 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281987007 A.U. after 8 cycles Convg = 0.4777D-08 -V/T = 1.0053 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 -0.000000513 -0.000000495 -0.000001716 2 6 -0.075454848 -0.022331881 -0.028334965 3 1 -0.000000068 0.000000183 -0.000000097 4 1 0.000000629 -0.000002454 0.000014315 5 1 -0.000000168 0.000000108 -0.000000173 6 1 -0.000000169 0.000000079 -0.000000329 7 6 -0.000000730 -0.000000333 0.000000642 8 1 -0.000000174 -0.000000061 -0.000000004 9 6 -0.077395147 -0.019153742 0.025244579 10 1 -0.000000030 0.000000115 -0.000000164 11 1 0.000000312 0.000000104 -0.000000082 12 1 -0.000007145 0.000013316 -0.000005035 13 6 0.077399026 0.019151966 -0.025242130 14 6 0.075466417 0.022317232 0.028318207 15 1 0.000005084 -0.000009905 0.000002107 16 1 -0.000000108 0.000000301 0.000000153 17 1 -0.000011944 0.000015802 0.000004163 18 1 -0.000000424 -0.000000332 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.077399026 RMS 0.022762426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070879753 RMS 0.012066242 Search for a local minimum. Step number 36 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.06D-07 DEPred=-1.06D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.05D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00467 0.00675 0.01334 0.01639 Eigenvalues --- 0.01763 0.02402 0.02619 0.02721 0.03293 Eigenvalues --- 0.03608 0.04553 0.05668 0.07164 0.07458 Eigenvalues --- 0.07635 0.08748 0.09897 0.10566 0.11231 Eigenvalues --- 0.12829 0.14437 0.14773 0.15100 0.15607 Eigenvalues --- 0.16000 0.16119 0.16427 0.19085 0.22020 Eigenvalues --- 0.29744 0.30334 0.31464 0.32232 0.32993 Eigenvalues --- 0.36355 0.37218 0.37781 0.39313 0.39595 Eigenvalues --- 0.39828 0.45474 0.48085 0.49161 0.63369 Eigenvalues --- 0.826971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.68335770D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81809 0.86796 -0.89886 0.76974 -0.55694 Iteration 1 RMS(Cart)= 0.00097370 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82659 0.00151 0.00001 0.00000 0.00001 2.82660 R2 2.07215 0.00000 0.00000 0.00000 0.00000 2.07214 R3 2.53238 0.00309 0.00000 0.00000 0.00000 2.53238 R4 2.10953 0.00517 0.00001 0.00000 0.00001 2.10954 R5 2.11851 0.00000 -0.00001 0.00000 -0.00001 2.11851 R6 2.10994 0.00000 -0.00001 0.00000 -0.00001 2.10994 R7 4.15740 0.07088 0.00000 0.00000 0.00000 4.15740 R8 4.94712 0.00826 0.00195 0.00002 0.00197 4.94909 R9 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R10 2.82659 0.00142 0.00001 0.00000 0.00001 2.82660 R11 2.11850 0.00000 -0.00001 0.00000 -0.00001 2.11850 R12 2.10995 0.00000 -0.00001 0.00000 -0.00001 2.10994 R13 2.10951 0.00627 0.00001 0.00001 0.00001 2.10952 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43727 0.01428 0.00031 0.00003 0.00034 3.43761 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08222 -0.00155 -0.00002 0.00000 -0.00002 2.08220 R18 2.08161 0.00000 0.00001 0.00000 0.00001 2.08162 R19 2.08158 -0.00128 0.00001 0.00000 0.00001 2.08160 R20 2.08221 0.00000 -0.00001 0.00000 -0.00001 2.08219 A1 2.06681 -0.00163 0.00001 0.00000 0.00001 2.06682 A2 2.06458 0.00327 -0.00003 0.00001 -0.00002 2.06456 A3 2.15179 -0.00164 0.00001 0.00000 0.00001 2.15181 A4 1.81307 0.00683 -0.00002 0.00001 -0.00002 1.81305 A5 1.94285 0.00020 0.00002 0.00000 0.00002 1.94287 A6 1.81311 -0.00384 -0.00002 0.00000 -0.00002 1.81309 A7 1.85289 -0.00112 0.00003 0.00000 0.00002 1.85291 A8 2.18548 -0.00240 -0.00002 0.00000 -0.00001 2.18547 A9 1.85309 0.00057 0.00002 0.00000 0.00002 1.85310 A10 1.18581 0.01250 -0.00028 0.00001 -0.00028 1.18553 A11 2.15181 -0.00160 0.00001 0.00000 0.00001 2.15182 A12 2.06455 0.00319 -0.00003 0.00001 -0.00002 2.06453 A13 2.06683 -0.00159 0.00001 0.00000 0.00001 2.06684 A14 1.94290 0.00025 0.00002 0.00000 0.00001 1.94291 A15 1.81307 -0.00281 -0.00002 0.00000 -0.00002 1.81305 A16 1.81302 0.00497 -0.00002 0.00001 -0.00002 1.81301 A17 1.85314 0.00036 0.00001 0.00000 0.00001 1.85315 A18 1.85296 0.00037 0.00002 0.00000 0.00002 1.85298 A19 2.18540 -0.00293 -0.00001 0.00000 -0.00001 2.18539 A20 1.94830 0.01653 -0.00105 0.00001 -0.00106 1.94724 A21 2.11874 0.00483 0.00014 0.00000 0.00014 2.11888 A22 2.12522 -0.00126 -0.00014 0.00000 -0.00013 2.12508 A23 1.98222 -0.00145 -0.00001 0.00000 -0.00001 1.98221 A24 2.12538 0.00426 -0.00014 0.00000 -0.00014 2.12524 A25 2.11871 -0.00010 0.00014 0.00000 0.00014 2.11885 A26 1.98205 -0.00328 -0.00001 0.00000 0.00000 1.98205 A27 1.40273 0.01179 0.00008 0.00001 0.00008 1.40280 A28 0.75157 0.02045 -0.00074 0.00002 -0.00074 0.75082 D1 -1.97863 -0.00258 -0.00038 0.00000 -0.00038 -1.97901 D2 0.00831 -0.00013 -0.00035 0.00000 -0.00036 0.00795 D3 1.99550 -0.00143 -0.00034 -0.00001 -0.00034 1.99515 D4 1.16264 -0.00070 -0.00036 -0.00001 -0.00036 1.16227 D5 -3.13361 0.00175 -0.00033 -0.00001 -0.00034 -3.13395 D6 -1.14642 0.00045 -0.00031 -0.00001 -0.00033 -1.14675 D7 3.14145 -0.00354 0.00000 0.00000 0.00001 3.14145 D8 0.00017 -0.00435 -0.00002 0.00000 -0.00001 0.00016 D9 -0.00049 -0.00157 0.00003 -0.00001 0.00002 -0.00047 D10 3.14142 -0.00237 0.00001 0.00000 0.00001 3.14143 D11 -2.52170 0.00329 0.00075 0.00002 0.00076 -2.52093 D12 1.71101 0.00043 0.00072 0.00002 0.00074 1.71175 D13 -0.45367 0.00275 0.00068 0.00003 0.00071 -0.45296 D14 2.51544 -0.00116 0.00190 0.00001 0.00191 2.51736 D15 -3.13407 0.00037 -0.00032 0.00000 -0.00032 -3.13439 D16 -1.14683 -0.00061 -0.00031 0.00000 -0.00031 -1.14714 D17 1.16209 -0.00284 -0.00034 0.00000 -0.00034 1.16175 D18 0.00782 -0.00040 -0.00034 0.00000 -0.00033 0.00749 D19 1.99507 -0.00137 -0.00033 0.00000 -0.00032 1.99474 D20 -1.97920 -0.00361 -0.00036 0.00001 -0.00035 -1.97955 D21 -2.69530 0.00267 -0.00088 0.00002 -0.00086 -2.69616 D22 1.53734 -0.00003 -0.00090 0.00002 -0.00088 1.53646 D23 -0.62743 0.00147 -0.00094 0.00003 -0.00091 -0.62834 D24 0.77965 0.00072 0.00201 -0.00001 0.00200 0.78165 D25 0.00995 0.00509 -0.00042 0.00000 -0.00043 0.00952 D26 2.77213 0.00720 -0.00042 0.00000 -0.00042 2.77170 D27 -2.75239 -0.00139 -0.00042 -0.00001 -0.00042 -2.75281 D28 0.00979 0.00073 -0.00042 0.00000 -0.00042 0.00937 D29 1.61719 -0.00614 -0.00123 0.00000 -0.00123 1.61595 D30 -1.87497 -0.00026 -0.00127 0.00000 -0.00127 -1.87624 D31 -2.21628 0.01043 0.00039 0.00001 0.00039 -2.21589 D32 1.27746 0.00797 0.00036 0.00000 0.00036 1.27782 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003021 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-8.848489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441644 -0.282028 -0.668481 2 6 0 -0.139071 -0.001440 -1.348119 3 1 0 -2.299114 -0.576917 -1.285058 4 1 0 0.531404 -0.818989 -0.990001 5 1 0 -0.222712 -0.130330 -2.458606 6 1 0 0.025000 1.089004 -1.173045 7 6 0 -1.501520 -0.160483 0.664730 8 1 0 -2.412876 -0.345781 1.245654 9 6 0 -0.262331 0.248909 1.395577 10 1 0 -0.441317 0.306982 2.500731 11 1 0 0.436677 -0.607402 1.238220 12 1 0 -0.083888 1.296625 1.054107 13 6 0 1.773990 0.751444 0.731608 14 6 0 1.845474 0.587202 -0.603083 15 1 0 1.672682 1.751765 1.182363 16 1 0 2.154035 -0.010308 1.430684 17 1 0 1.814606 1.443554 -1.295244 18 1 0 2.280537 -0.322559 -1.047073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495772 0.000000 3 H 1.096531 2.236277 0.000000 4 H 2.069932 1.116320 2.856132 0.000000 5 H 2.171027 1.121066 2.426541 1.788783 0.000000 6 H 2.070111 1.116530 2.861703 1.982520 1.789079 7 C 1.340078 2.435800 2.147381 2.702692 3.375128 8 H 2.147386 3.466471 2.543790 3.727045 4.308687 9 C 2.435777 2.757851 3.466450 2.731558 3.872999 10 H 3.375129 3.873000 4.308699 3.794629 4.983379 11 H 2.696195 2.718056 3.721883 2.240248 3.785356 12 H 2.702398 2.731064 3.726805 3.005459 3.794025 13 C 3.656312 2.924364 4.735151 2.640875 3.865464 14 C 3.400733 2.200000 4.358655 1.963126 2.869706 15 H 4.154632 3.572047 5.223609 3.553935 4.515690 16 H 4.172438 3.602799 5.246602 3.024337 4.559596 17 H 3.738132 2.430567 4.583132 2.618946 2.825099 18 H 3.741605 2.459319 4.592879 1.819111 2.880214 6 7 8 9 10 6 H 0.000000 7 C 2.696089 0.000000 8 H 3.721821 1.096530 0.000000 9 C 2.717745 1.495770 2.236286 0.000000 10 H 3.784923 2.171050 2.426595 1.121059 0.000000 11 H 2.976822 2.070081 2.861547 1.116532 1.789108 12 H 2.239457 2.069893 2.856287 1.116312 1.788818 13 C 2.607799 3.400742 4.358668 2.200000 2.869657 14 C 1.972508 3.656331 4.735170 2.924369 3.865437 15 H 2.949924 3.741684 4.592983 2.459332 2.880015 16 H 3.538457 3.737957 4.582952 2.430484 2.825160 17 H 1.828477 4.172664 5.246855 3.602966 4.559651 18 H 2.663799 4.154575 5.223529 3.572016 4.515720 11 12 13 14 15 11 H 0.000000 12 H 1.982474 0.000000 13 C 1.972694 1.962890 0.000000 14 C 2.608100 2.640454 1.346657 0.000000 15 H 2.663925 1.819104 1.101855 2.138663 0.000000 16 H 1.828355 2.618813 1.101548 2.142064 1.843438 17 H 3.538862 3.024122 2.142147 1.101534 2.500734 18 H 2.950172 3.553479 2.138639 1.101850 3.105268 16 17 18 16 H 0.000000 17 H 3.107991 0.000000 18 H 2.500557 1.843322 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635307 0.670042 0.003488 2 6 0 -0.318178 1.378908 0.007153 3 1 0 -2.551894 1.271908 0.006371 4 1 0 0.121626 1.131935 -0.988713 5 1 0 -0.454221 2.491604 0.020964 6 1 0 0.129105 1.107979 0.993649 7 6 0 -1.635339 -0.670017 -0.003529 8 1 0 -2.551945 -1.271850 -0.006521 9 6 0 -0.318223 -1.378906 -0.007072 10 1 0 -0.454239 -2.491603 -0.020434 11 1 0 0.128943 -1.108295 -0.993710 12 1 0 0.121699 -1.131460 0.988615 13 6 0 1.765332 -0.673106 0.018399 14 6 0 1.765354 0.673047 -0.018434 15 1 0 1.938306 -1.221739 0.958168 16 1 0 1.946138 -1.277814 -0.884400 17 1 0 1.946378 1.277888 0.884214 18 1 0 1.938268 1.221640 -0.958231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9639930 2.8462579 1.9101745 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232445416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281898354 A.U. after 8 cycles Convg = 0.4954D-08 -V/T = 1.0053 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 -0.000000631 -0.000000396 -0.000001196 2 6 -0.075442634 -0.022376761 -0.028327614 3 1 -0.000000044 0.000000142 -0.000000046 4 1 0.000000347 -0.000002080 0.000013505 5 1 -0.000000199 0.000000126 -0.000000289 6 1 -0.000000227 0.000000145 -0.000000528 7 6 -0.000000567 -0.000000400 0.000000389 8 1 -0.000000121 -0.000000047 -0.000000045 9 6 -0.077407402 -0.019109053 0.025237738 10 1 -0.000000112 0.000000110 -0.000000239 11 1 0.000000560 0.000000191 0.000000004 12 1 -0.000007025 0.000012500 -0.000004604 13 6 0.077411158 0.019107321 -0.025235168 14 6 0.075453947 0.022362424 0.028311123 15 1 0.000004874 -0.000009120 0.000002081 16 1 -0.000000209 0.000000163 0.000000228 17 1 -0.000011326 0.000015139 0.000004117 18 1 -0.000000390 -0.000000406 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.077411158 RMS 0.022762077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070891071 RMS 0.012066686 Search for a local minimum. Step number 37 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -8.87D-08 DEPred=-8.85D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.79D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00466 0.00676 0.01337 0.01641 Eigenvalues --- 0.01755 0.02392 0.02615 0.02711 0.03291 Eigenvalues --- 0.03610 0.04552 0.05668 0.07165 0.07459 Eigenvalues --- 0.07631 0.08729 0.09897 0.10566 0.11234 Eigenvalues --- 0.12826 0.14430 0.14772 0.15107 0.15603 Eigenvalues --- 0.15999 0.16118 0.16429 0.19059 0.21998 Eigenvalues --- 0.29744 0.30336 0.31462 0.32219 0.32990 Eigenvalues --- 0.36356 0.37217 0.37765 0.39310 0.39589 Eigenvalues --- 0.39863 0.45450 0.48065 0.49161 0.63396 Eigenvalues --- 0.826941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.68362116D-04. DidBck=F Rises=F RFO-DIIS coefs: -0.64929 2.92845 0.40321 -2.19921 0.51684 Iteration 1 RMS(Cart)= 0.00092769 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82660 0.00151 0.00001 -0.00001 0.00000 2.82660 R2 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R3 2.53238 0.00309 0.00000 0.00000 0.00000 2.53238 R4 2.10954 0.00516 0.00001 0.00000 0.00001 2.10955 R5 2.11851 0.00000 -0.00001 0.00000 -0.00001 2.11850 R6 2.10994 0.00000 -0.00001 0.00000 -0.00001 2.10993 R7 4.15740 0.07089 0.00000 0.00000 0.00000 4.15740 R8 4.94909 0.00826 0.00185 0.00003 0.00187 4.95096 R9 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R10 2.82660 0.00142 0.00001 0.00000 0.00001 2.82660 R11 2.11850 0.00000 -0.00001 0.00000 0.00000 2.11849 R12 2.10994 0.00000 -0.00001 0.00000 -0.00001 2.10993 R13 2.10952 0.00626 0.00001 0.00000 0.00001 2.10954 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43761 0.01427 0.00031 0.00003 0.00033 3.43794 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54481 R17 2.08220 -0.00155 -0.00001 0.00000 -0.00001 2.08219 R18 2.08162 0.00000 0.00001 0.00000 0.00001 2.08163 R19 2.08160 -0.00129 0.00001 0.00000 0.00001 2.08161 R20 2.08219 0.00000 -0.00001 0.00000 -0.00001 2.08218 A1 2.06682 -0.00164 0.00001 0.00000 0.00001 2.06683 A2 2.06456 0.00328 -0.00002 0.00001 -0.00002 2.06454 A3 2.15181 -0.00164 0.00001 0.00000 0.00001 2.15182 A4 1.81305 0.00682 -0.00002 0.00001 -0.00002 1.81303 A5 1.94287 0.00020 0.00002 0.00000 0.00001 1.94288 A6 1.81309 -0.00384 -0.00002 0.00000 -0.00002 1.81307 A7 1.85291 -0.00112 0.00002 0.00000 0.00002 1.85293 A8 2.18547 -0.00240 -0.00001 0.00000 -0.00001 2.18546 A9 1.85310 0.00057 0.00002 -0.00001 0.00001 1.85312 A10 1.18553 0.01249 -0.00027 0.00001 -0.00027 1.18527 A11 2.15182 -0.00160 0.00001 -0.00001 0.00001 2.15183 A12 2.06453 0.00319 -0.00002 0.00001 -0.00002 2.06451 A13 2.06684 -0.00160 0.00001 -0.00001 0.00001 2.06685 A14 1.94291 0.00025 0.00001 0.00000 0.00001 1.94292 A15 1.81305 -0.00281 -0.00002 0.00000 -0.00002 1.81303 A16 1.81301 0.00497 -0.00002 0.00001 -0.00002 1.81299 A17 1.85315 0.00036 0.00001 0.00000 0.00001 1.85316 A18 1.85298 0.00037 0.00002 0.00000 0.00002 1.85300 A19 2.18539 -0.00293 -0.00001 0.00000 -0.00001 2.18538 A20 1.94724 0.01655 -0.00100 0.00001 -0.00101 1.94623 A21 2.11888 0.00482 0.00013 0.00000 0.00013 2.11902 A22 2.12508 -0.00126 -0.00013 0.00000 -0.00013 2.12496 A23 1.98221 -0.00145 -0.00001 0.00000 -0.00001 1.98220 A24 2.12524 0.00425 -0.00013 0.00000 -0.00013 2.12511 A25 2.11885 -0.00010 0.00014 0.00000 0.00014 2.11899 A26 1.98205 -0.00328 -0.00001 0.00000 0.00000 1.98204 A27 1.40280 0.01180 0.00008 0.00002 0.00007 1.40287 A28 0.75082 0.02046 -0.00071 0.00001 -0.00071 0.75012 D1 -1.97901 -0.00258 -0.00037 0.00000 -0.00036 -1.97937 D2 0.00795 -0.00013 -0.00034 0.00000 -0.00034 0.00761 D3 1.99515 -0.00143 -0.00032 -0.00001 -0.00033 1.99482 D4 1.16227 -0.00070 -0.00036 0.00001 -0.00034 1.16193 D5 -3.13395 0.00175 -0.00033 0.00001 -0.00032 -3.13427 D6 -1.14675 0.00045 -0.00032 0.00001 -0.00031 -1.14706 D7 3.14145 -0.00354 0.00001 -0.00001 0.00000 3.14146 D8 0.00016 -0.00435 0.00000 -0.00001 -0.00001 0.00015 D9 -0.00047 -0.00156 0.00002 0.00000 0.00002 -0.00044 D10 3.14143 -0.00237 0.00001 0.00000 0.00001 3.14144 D11 -2.52093 0.00329 0.00072 0.00002 0.00073 -2.52020 D12 1.71175 0.00043 0.00070 0.00002 0.00071 1.71247 D13 -0.45296 0.00275 0.00065 0.00003 0.00068 -0.45228 D14 2.51736 -0.00118 0.00181 0.00001 0.00182 2.51918 D15 -3.13439 0.00037 -0.00031 0.00001 -0.00030 -3.13469 D16 -1.14714 -0.00061 -0.00030 0.00001 -0.00029 -1.14743 D17 1.16175 -0.00284 -0.00033 0.00001 -0.00032 1.16143 D18 0.00749 -0.00040 -0.00032 0.00001 -0.00031 0.00717 D19 1.99474 -0.00137 -0.00031 0.00000 -0.00030 1.99444 D20 -1.97955 -0.00360 -0.00034 0.00001 -0.00033 -1.97988 D21 -2.69616 0.00267 -0.00084 0.00003 -0.00081 -2.69698 D22 1.53646 -0.00003 -0.00086 0.00003 -0.00083 1.53564 D23 -0.62834 0.00147 -0.00089 0.00003 -0.00085 -0.62919 D24 0.78165 0.00073 0.00190 0.00000 0.00190 0.78354 D25 0.00952 0.00509 -0.00040 -0.00001 -0.00041 0.00911 D26 2.77170 0.00720 -0.00040 0.00000 -0.00041 2.77130 D27 -2.75281 -0.00138 -0.00040 0.00000 -0.00040 -2.75321 D28 0.00937 0.00073 -0.00040 0.00001 -0.00039 0.00898 D29 1.61595 -0.00613 -0.00117 0.00000 -0.00117 1.61479 D30 -1.87624 -0.00025 -0.00120 0.00000 -0.00121 -1.87744 D31 -2.21589 0.01042 0.00037 0.00001 0.00038 -2.21551 D32 1.27782 0.00797 0.00034 0.00000 0.00034 1.27816 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-8.201282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441610 -0.282253 -0.668461 2 6 0 -0.138959 -0.001889 -1.348049 3 1 0 -2.299023 -0.577321 -1.285028 4 1 0 0.531568 -0.819122 -0.989292 5 1 0 -0.222378 -0.131459 -2.458470 6 1 0 0.024913 1.088679 -1.173586 7 6 0 -1.501605 -0.160267 0.664706 8 1 0 -2.413006 -0.345370 1.245619 9 6 0 -0.262457 0.249348 1.395507 10 1 0 -0.441589 0.308099 2.500599 11 1 0 0.436423 -0.607171 1.238739 12 1 0 -0.083791 1.296833 1.053427 13 6 0 1.774189 0.750778 0.731699 14 6 0 1.845314 0.587878 -0.603176 15 1 0 1.673174 1.750593 1.183624 16 1 0 2.154318 -0.011830 1.429804 17 1 0 1.814036 1.445007 -1.294366 18 1 0 2.280415 -0.321285 -1.048333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495775 0.000000 3 H 1.096530 2.236285 0.000000 4 H 2.069926 1.116326 2.856252 0.000000 5 H 2.171036 1.121063 2.426564 1.788798 0.000000 6 H 2.070096 1.116526 2.861583 1.982516 1.789083 7 C 1.340080 2.435789 2.147387 2.702516 3.375127 8 H 2.147393 3.466465 2.543810 3.726900 4.308699 9 C 2.435768 2.757802 3.466447 2.731185 3.872953 10 H 3.375130 3.872954 4.308713 3.794339 4.983336 11 H 2.696292 2.718254 3.721956 2.240111 3.785456 12 H 2.702237 2.730716 3.726672 3.004768 3.793764 13 C 3.656359 2.924379 4.735197 2.640171 3.865462 14 C 3.400773 2.200000 4.358686 1.963330 2.869653 15 H 4.155064 3.572728 5.224153 3.553627 4.516646 16 H 4.172114 3.602177 5.246174 3.022757 4.558691 17 H 3.738236 2.431168 4.583356 2.619938 2.826193 18 H 3.741563 2.458702 4.592693 1.819284 2.878974 6 7 8 9 10 6 H 0.000000 7 C 2.696190 0.000000 8 H 3.721894 1.096529 0.000000 9 C 2.717959 1.495775 2.236295 0.000000 10 H 3.785045 2.171061 2.426620 1.121057 0.000000 11 H 2.977341 2.070070 2.861439 1.116528 1.789110 12 H 2.239359 2.069889 2.856398 1.116318 1.788833 13 C 2.608496 3.400781 4.358699 2.200000 2.869607 14 C 1.972315 3.656379 4.735217 2.924386 3.865439 15 H 2.951497 3.741641 4.592795 2.458719 2.878790 16 H 3.538802 3.738071 4.583189 2.431089 2.826251 17 H 1.828255 4.172330 5.246413 3.602338 4.558746 18 H 2.662889 4.155009 5.224078 3.572699 4.516675 11 12 13 14 15 11 H 0.000000 12 H 1.982471 0.000000 13 C 1.972494 1.963102 0.000000 14 C 2.608786 2.639771 1.346657 0.000000 15 H 2.663013 1.819278 1.101848 2.138736 0.000000 16 H 1.828141 2.619807 1.101553 2.141994 1.843431 17 H 3.539191 3.022553 2.142073 1.101540 2.500732 18 H 2.951735 3.553191 2.138715 1.101842 3.105327 16 17 18 16 H 0.000000 17 H 3.107935 0.000000 18 H 2.500565 1.843320 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635330 0.670044 0.003339 2 6 0 -0.318184 1.378885 0.006850 3 1 0 -2.551909 1.271919 0.006105 4 1 0 0.121766 1.131368 -0.988822 5 1 0 -0.454190 2.491589 0.020074 6 1 0 0.128928 1.108425 0.993548 7 6 0 -1.635361 -0.670019 -0.003378 8 1 0 -2.551960 -1.271861 -0.006241 9 6 0 -0.318227 -1.378884 -0.006775 10 1 0 -0.454207 -2.491589 -0.019573 11 1 0 0.128772 -1.108728 -0.993608 12 1 0 0.121836 -1.130917 0.988727 13 6 0 1.765354 -0.673126 0.017620 14 6 0 1.765377 0.673069 -0.017653 15 1 0 1.938501 -1.222972 0.956640 16 1 0 1.945999 -1.276674 -0.885993 17 1 0 1.946228 1.276744 0.885819 18 1 0 1.938463 1.222880 -0.956698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9641035 2.8462071 1.9101529 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232301061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281816201 A.U. after 8 cycles Convg = 0.4868D-08 -V/T = 1.0053 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 -0.000001048 0.000000169 -0.000000699 2 6 -0.075430850 -0.022419612 -0.028320743 3 1 0.000000012 -0.000000035 0.000000029 4 1 0.000000149 -0.000001725 0.000012778 5 1 -0.000000193 0.000000200 -0.000000457 6 1 -0.000000094 0.000000115 -0.000000672 7 6 0.000000283 -0.000000516 0.000000752 8 1 -0.000000024 0.000000004 -0.000000024 9 6 -0.077419500 -0.019066259 0.025230651 10 1 -0.000000260 0.000000021 -0.000000352 11 1 0.000000567 0.000000246 0.000000122 12 1 -0.000006841 0.000011458 -0.000004173 13 6 0.077422844 0.019065380 -0.025228114 14 6 0.075441999 0.022405544 0.028304098 15 1 0.000004453 -0.000008756 0.000002013 16 1 -0.000000345 -0.000000106 0.000000341 17 1 -0.000010859 0.000014374 0.000003958 18 1 -0.000000293 -0.000000501 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.077422844 RMS 0.022761759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070901672 RMS 0.012067110 Search for a local minimum. Step number 38 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -8.22D-08 DEPred=-8.20D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.56D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00465 0.00675 0.01340 0.01642 Eigenvalues --- 0.01748 0.02388 0.02617 0.02704 0.03290 Eigenvalues --- 0.03612 0.04551 0.05669 0.07165 0.07458 Eigenvalues --- 0.07629 0.08717 0.09898 0.10565 0.11238 Eigenvalues --- 0.12824 0.14423 0.14772 0.15099 0.15591 Eigenvalues --- 0.15998 0.16117 0.16431 0.19037 0.21969 Eigenvalues --- 0.29746 0.30337 0.31461 0.32208 0.32988 Eigenvalues --- 0.36361 0.37216 0.37751 0.39310 0.39583 Eigenvalues --- 0.39906 0.45466 0.48044 0.49162 0.63433 Eigenvalues --- 0.826911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.68387316D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92984 0.45466 0.00000 -0.21542 -0.16908 Iteration 1 RMS(Cart)= 0.00089177 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82660 0.00151 0.00001 0.00000 0.00001 2.82661 R2 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R3 2.53238 0.00309 0.00000 0.00000 0.00000 2.53238 R4 2.10955 0.00515 0.00001 0.00000 0.00001 2.10956 R5 2.11850 0.00000 -0.00001 0.00000 0.00000 2.11850 R6 2.10993 0.00000 -0.00001 0.00000 -0.00001 2.10992 R7 4.15740 0.07090 0.00000 0.00000 0.00000 4.15740 R8 4.95096 0.00825 0.00179 0.00001 0.00179 4.95276 R9 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R10 2.82660 0.00142 0.00001 0.00000 0.00000 2.82661 R11 2.11849 0.00000 0.00000 0.00000 0.00000 2.11849 R12 2.10993 0.00000 -0.00001 0.00000 -0.00001 2.10992 R13 2.10954 0.00626 0.00001 0.00000 0.00001 2.10954 R14 4.15740 0.06839 0.00000 0.00000 0.00000 4.15740 R15 3.43794 0.01427 0.00030 0.00003 0.00032 3.43826 R16 2.54481 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08219 -0.00154 -0.00001 0.00000 -0.00001 2.08218 R18 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 R19 2.08161 -0.00129 0.00001 0.00000 0.00001 2.08162 R20 2.08218 0.00000 -0.00001 0.00000 -0.00001 2.08217 A1 2.06683 -0.00164 0.00001 0.00000 0.00001 2.06684 A2 2.06454 0.00328 -0.00002 0.00001 -0.00002 2.06452 A3 2.15182 -0.00164 0.00001 0.00000 0.00001 2.15182 A4 1.81303 0.00682 -0.00002 0.00001 -0.00002 1.81302 A5 1.94288 0.00020 0.00001 0.00000 0.00001 1.94289 A6 1.81307 -0.00383 -0.00002 0.00000 -0.00001 1.81305 A7 1.85293 -0.00112 0.00002 0.00000 0.00002 1.85295 A8 2.18546 -0.00240 -0.00001 0.00000 -0.00001 2.18545 A9 1.85312 0.00057 0.00001 0.00000 0.00001 1.85313 A10 1.18527 0.01249 -0.00026 0.00002 -0.00025 1.18501 A11 2.15183 -0.00160 0.00001 -0.00001 0.00001 2.15184 A12 2.06451 0.00320 -0.00002 0.00001 -0.00001 2.06449 A13 2.06685 -0.00160 0.00001 0.00000 0.00001 2.06686 A14 1.94292 0.00025 0.00001 -0.00001 0.00001 1.94293 A15 1.81303 -0.00281 -0.00002 0.00000 -0.00001 1.81302 A16 1.81299 0.00496 -0.00002 0.00001 -0.00001 1.81298 A17 1.85316 0.00036 0.00001 0.00000 0.00001 1.85317 A18 1.85300 0.00037 0.00002 0.00000 0.00001 1.85301 A19 2.18538 -0.00293 -0.00001 0.00000 -0.00001 2.18537 A20 1.94623 0.01656 -0.00096 0.00000 -0.00097 1.94526 A21 2.11902 0.00481 0.00013 0.00000 0.00013 2.11915 A22 2.12496 -0.00126 -0.00012 0.00000 -0.00012 2.12483 A23 1.98220 -0.00144 -0.00001 0.00000 -0.00001 1.98220 A24 2.12511 0.00424 -0.00013 0.00000 -0.00013 2.12498 A25 2.11899 -0.00009 0.00013 0.00000 0.00013 2.11912 A26 1.98204 -0.00328 0.00000 0.00000 0.00000 1.98205 A27 1.40287 0.01180 0.00007 0.00002 0.00007 1.40294 A28 0.75012 0.02047 -0.00068 0.00001 -0.00068 0.74944 D1 -1.97937 -0.00258 -0.00035 0.00000 -0.00034 -1.97971 D2 0.00761 -0.00013 -0.00032 0.00000 -0.00033 0.00728 D3 1.99482 -0.00143 -0.00031 -0.00001 -0.00032 1.99451 D4 1.16193 -0.00070 -0.00033 -0.00001 -0.00034 1.16159 D5 -3.13427 0.00175 -0.00031 -0.00001 -0.00032 -3.13459 D6 -1.14706 0.00044 -0.00030 -0.00001 -0.00031 -1.14737 D7 3.14146 -0.00354 0.00001 0.00000 0.00001 3.14147 D8 0.00015 -0.00434 -0.00001 0.00000 0.00000 0.00015 D9 -0.00044 -0.00156 0.00002 0.00000 0.00002 -0.00043 D10 3.14144 -0.00237 0.00001 0.00000 0.00001 3.14144 D11 -2.52020 0.00328 0.00069 0.00002 0.00071 -2.51949 D12 1.71247 0.00043 0.00068 0.00002 0.00070 1.71317 D13 -0.45228 0.00274 0.00065 0.00003 0.00067 -0.45161 D14 2.51918 -0.00119 0.00174 0.00001 0.00175 2.52093 D15 -3.13469 0.00037 -0.00029 0.00000 -0.00030 -3.13499 D16 -1.14743 -0.00061 -0.00028 -0.00001 -0.00029 -1.14772 D17 1.16143 -0.00283 -0.00031 0.00000 -0.00031 1.16113 D18 0.00717 -0.00040 -0.00030 0.00000 -0.00030 0.00687 D19 1.99444 -0.00137 -0.00029 -0.00001 -0.00030 1.99414 D20 -1.97988 -0.00360 -0.00032 0.00000 -0.00032 -1.98020 D21 -2.69698 0.00267 -0.00079 0.00002 -0.00077 -2.69774 D22 1.53564 -0.00003 -0.00080 0.00002 -0.00078 1.53486 D23 -0.62919 0.00146 -0.00083 0.00003 -0.00080 -0.62999 D24 0.78354 0.00074 0.00182 0.00000 0.00182 0.78536 D25 0.00911 0.00509 -0.00039 0.00001 -0.00038 0.00873 D26 2.77130 0.00719 -0.00039 0.00000 -0.00039 2.77091 D27 -2.75321 -0.00137 -0.00038 0.00000 -0.00038 -2.75359 D28 0.00898 0.00074 -0.00038 -0.00001 -0.00039 0.00859 D29 1.61479 -0.00611 -0.00112 -0.00001 -0.00112 1.61366 D30 -1.87744 -0.00024 -0.00115 0.00000 -0.00115 -1.87860 D31 -2.21551 0.01041 0.00036 0.00001 0.00036 -2.21516 D32 1.27816 0.00797 0.00032 0.00001 0.00033 1.27849 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002770 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-8.101894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441575 -0.282464 -0.668441 2 6 0 -0.138852 -0.002319 -1.347988 3 1 0 -2.298935 -0.577711 -1.284995 4 1 0 0.531726 -0.819247 -0.988619 5 1 0 -0.222064 -0.132548 -2.458346 6 1 0 0.024832 1.088370 -1.174123 7 6 0 -1.501680 -0.160062 0.664683 8 1 0 -2.413124 -0.344981 1.245585 9 6 0 -0.262578 0.249772 1.395443 10 1 0 -0.441859 0.309173 2.500474 11 1 0 0.436183 -0.606943 1.239248 12 1 0 -0.083699 1.297036 1.052781 13 6 0 1.774380 0.750137 0.731788 14 6 0 1.845157 0.588525 -0.603264 15 1 0 1.673645 1.749463 1.184838 16 1 0 2.154587 -0.013296 1.428957 17 1 0 1.813489 1.446402 -1.293517 18 1 0 2.280297 -0.320062 -1.049541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495778 0.000000 3 H 1.096529 2.236292 0.000000 4 H 2.069919 1.116330 2.856365 0.000000 5 H 2.171046 1.121061 2.426585 1.788812 0.000000 6 H 2.070084 1.116522 2.861470 1.982512 1.789085 7 C 1.340080 2.435781 2.147392 2.702346 3.375127 8 H 2.147397 3.466461 2.543824 3.726761 4.308710 9 C 2.435759 2.757765 3.466442 2.730837 3.872918 10 H 3.375127 3.872918 4.308720 3.794070 4.983304 11 H 2.696394 2.718460 3.722033 2.239999 3.785570 12 H 2.702083 2.730395 3.726546 3.004117 3.793529 13 C 3.656401 2.924399 4.735239 2.639499 3.865471 14 C 3.400805 2.200000 4.358711 1.963523 2.869613 15 H 4.155474 3.573386 5.224672 3.553331 4.517572 16 H 4.171799 3.601583 5.245756 3.021243 4.557830 17 H 3.738334 2.431747 4.583573 2.620886 2.827258 18 H 3.741521 2.458111 4.592514 1.819449 2.877794 6 7 8 9 10 6 H 0.000000 7 C 2.696299 0.000000 8 H 3.721977 1.096528 0.000000 9 C 2.718183 1.495776 2.236300 0.000000 10 H 3.785183 2.171066 2.426633 1.121055 0.000000 11 H 2.977861 2.070059 2.861332 1.116524 1.789111 12 H 2.239291 2.069885 2.856504 1.116323 1.788845 13 C 2.609179 3.400814 4.358723 2.200000 2.869567 14 C 1.972132 3.656418 4.735254 2.924402 3.865445 15 H 2.953019 3.741595 4.592610 2.458126 2.877619 16 H 3.539145 3.738173 4.583407 2.431669 2.827307 17 H 1.828042 4.172005 5.245985 3.601733 4.557878 18 H 2.662014 4.155420 5.224598 3.573355 4.517596 11 12 13 14 15 11 H 0.000000 12 H 1.982469 0.000000 13 C 1.972296 1.963312 0.000000 14 C 2.609444 2.639121 1.346659 0.000000 15 H 2.662127 1.819447 1.101841 2.138808 0.000000 16 H 1.827926 2.620764 1.101559 2.141929 1.843426 17 H 3.539505 3.021051 2.142002 1.101547 2.500728 18 H 2.953237 3.552920 2.138787 1.101836 3.105384 16 17 18 16 H 0.000000 17 H 3.107882 0.000000 18 H 2.500573 1.843320 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635350 0.670043 0.003199 2 6 0 -0.318191 1.378868 0.006559 3 1 0 -2.551925 1.271923 0.005846 4 1 0 0.121901 1.130830 -0.988925 5 1 0 -0.454171 2.491580 0.019216 6 1 0 0.128757 1.108873 0.993453 7 6 0 -1.635377 -0.670022 -0.003237 8 1 0 -2.551969 -1.271874 -0.005980 9 6 0 -0.318230 -1.378866 -0.006486 10 1 0 -0.454183 -2.491579 -0.018742 11 1 0 0.128616 -1.109155 -0.993506 12 1 0 0.121968 -1.130403 0.988838 13 6 0 1.765375 -0.673144 0.016871 14 6 0 1.765394 0.673091 -0.016903 15 1 0 1.938686 -1.224155 0.955170 16 1 0 1.945863 -1.275577 -0.887524 17 1 0 1.946082 1.275643 0.887358 18 1 0 1.938647 1.224069 -0.955226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9641878 2.8461655 1.9101328 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231875872 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281735056 A.U. after 8 cycles Convg = 0.4126D-08 -V/T = 1.0053 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 -0.000000298 -0.000000337 -0.000001718 2 6 -0.075421009 -0.022460024 -0.028314277 3 1 0.000000033 0.000000107 -0.000000086 4 1 0.000000381 -0.000001828 0.000012262 5 1 -0.000000192 0.000000178 -0.000000182 6 1 0.000000035 -0.000000003 -0.000000464 7 6 -0.000000154 -0.000000212 0.000000758 8 1 -0.000000132 -0.000000030 0.000000032 9 6 -0.077430294 -0.019025401 0.025225255 10 1 -0.000000111 0.000000060 -0.000000126 11 1 0.000000304 0.000000109 0.000000020 12 1 -0.000006285 0.000011077 -0.000004185 13 6 0.077433541 0.019024558 -0.025222988 14 6 0.075430976 0.022447223 0.028299629 15 1 0.000004274 -0.000008711 0.000001803 16 1 -0.000000193 0.000000113 0.000000146 17 1 -0.000010500 0.000013577 0.000003683 18 1 -0.000000376 -0.000000458 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.077433541 RMS 0.022761597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070911898 RMS 0.012067569 Search for a local minimum. Step number 39 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -8.11D-08 DEPred=-8.10D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.37D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00464 0.00673 0.01343 0.01641 Eigenvalues --- 0.01742 0.02384 0.02608 0.02698 0.03289 Eigenvalues --- 0.03621 0.04552 0.05670 0.07164 0.07457 Eigenvalues --- 0.07626 0.08703 0.09900 0.10566 0.11243 Eigenvalues --- 0.12819 0.14415 0.14771 0.15099 0.15580 Eigenvalues --- 0.15999 0.16117 0.16433 0.19019 0.21951 Eigenvalues --- 0.29746 0.30328 0.31459 0.32199 0.32986 Eigenvalues --- 0.36363 0.37214 0.37745 0.39302 0.39582 Eigenvalues --- 0.39933 0.45464 0.48032 0.49164 0.63459 Eigenvalues --- 0.826691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.68414706D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.03792 0.45660 -1.75236 -0.91107 1.16892 Iteration 1 RMS(Cart)= 0.00086774 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000499 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82661 0.00151 0.00000 0.00000 0.00000 2.82661 R2 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R3 2.53238 0.00309 0.00000 0.00000 0.00000 2.53239 R4 2.10956 0.00515 0.00001 0.00000 0.00000 2.10956 R5 2.11850 0.00000 0.00000 0.00000 0.00000 2.11850 R6 2.10992 0.00000 -0.00001 0.00000 -0.00001 2.10991 R7 4.15740 0.07091 0.00000 0.00000 0.00000 4.15740 R8 4.95276 0.00824 0.00174 0.00001 0.00174 4.95450 R9 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R10 2.82661 0.00142 0.00001 0.00000 0.00000 2.82661 R11 2.11849 0.00000 0.00000 0.00000 0.00000 2.11848 R12 2.10992 0.00000 -0.00001 0.00000 -0.00001 2.10992 R13 2.10954 0.00625 0.00001 0.00000 0.00001 2.10955 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43826 0.01426 0.00031 0.00002 0.00032 3.43858 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08218 -0.00153 -0.00001 0.00000 -0.00001 2.08217 R18 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 R19 2.08162 -0.00130 0.00001 0.00000 0.00001 2.08163 R20 2.08217 0.00000 -0.00001 0.00000 -0.00001 2.08216 A1 2.06684 -0.00164 0.00001 0.00000 0.00001 2.06685 A2 2.06452 0.00328 -0.00002 0.00001 -0.00001 2.06451 A3 2.15182 -0.00164 0.00001 0.00000 0.00001 2.15183 A4 1.81302 0.00681 -0.00001 0.00001 -0.00001 1.81300 A5 1.94289 0.00020 0.00001 0.00000 0.00001 1.94290 A6 1.81305 -0.00383 -0.00002 0.00000 -0.00001 1.81304 A7 1.85295 -0.00112 0.00002 0.00000 0.00002 1.85297 A8 2.18545 -0.00240 -0.00001 0.00000 -0.00001 2.18544 A9 1.85313 0.00057 0.00001 0.00000 0.00001 1.85313 A10 1.18501 0.01248 -0.00024 0.00001 -0.00024 1.18477 A11 2.15184 -0.00160 0.00001 0.00000 0.00000 2.15184 A12 2.06449 0.00320 -0.00002 0.00001 -0.00001 2.06448 A13 2.06686 -0.00160 0.00001 0.00000 0.00000 2.06686 A14 1.94293 0.00025 0.00001 0.00000 0.00001 1.94294 A15 1.81302 -0.00280 -0.00001 0.00000 -0.00001 1.81301 A16 1.81298 0.00496 -0.00001 0.00001 -0.00001 1.81297 A17 1.85317 0.00036 0.00001 0.00000 0.00001 1.85318 A18 1.85301 0.00037 0.00001 0.00000 0.00001 1.85302 A19 2.18537 -0.00293 -0.00001 0.00000 0.00000 2.18537 A20 1.94526 0.01657 -0.00094 0.00001 -0.00095 1.94431 A21 2.11915 0.00481 0.00012 0.00000 0.00012 2.11927 A22 2.12483 -0.00126 -0.00012 0.00000 -0.00012 2.12472 A23 1.98220 -0.00144 -0.00001 0.00000 -0.00001 1.98219 A24 2.12498 0.00424 -0.00013 0.00000 -0.00013 2.12485 A25 2.11912 -0.00009 0.00013 0.00000 0.00013 2.11925 A26 1.98205 -0.00328 0.00000 0.00000 0.00001 1.98205 A27 1.40294 0.01180 0.00006 0.00002 0.00007 1.40301 A28 0.74944 0.02048 -0.00066 0.00002 -0.00066 0.74878 D1 -1.97971 -0.00257 -0.00033 0.00000 -0.00033 -1.98004 D2 0.00728 -0.00013 -0.00032 0.00000 -0.00032 0.00697 D3 1.99451 -0.00143 -0.00031 0.00000 -0.00031 1.99420 D4 1.16159 -0.00070 -0.00031 -0.00001 -0.00032 1.16127 D5 -3.13459 0.00174 -0.00030 -0.00001 -0.00030 -3.13490 D6 -1.14737 0.00044 -0.00029 -0.00001 -0.00030 -1.14767 D7 3.14147 -0.00354 0.00000 0.00000 0.00001 3.14147 D8 0.00015 -0.00434 -0.00001 0.00000 0.00000 0.00015 D9 -0.00043 -0.00156 0.00002 -0.00001 0.00002 -0.00041 D10 3.14144 -0.00237 0.00001 0.00000 0.00001 3.14145 D11 -2.51949 0.00328 0.00069 0.00001 0.00070 -2.51879 D12 1.71317 0.00043 0.00068 0.00001 0.00069 1.71386 D13 -0.45161 0.00274 0.00065 0.00002 0.00067 -0.45094 D14 2.52093 -0.00121 0.00169 0.00001 0.00170 2.52263 D15 -3.13499 0.00037 -0.00028 -0.00001 -0.00028 -3.13527 D16 -1.14772 -0.00061 -0.00027 -0.00001 -0.00028 -1.14800 D17 1.16113 -0.00283 -0.00029 -0.00001 -0.00029 1.16083 D18 0.00687 -0.00040 -0.00029 0.00000 -0.00029 0.00657 D19 1.99414 -0.00137 -0.00028 -0.00001 -0.00029 1.99385 D20 -1.98020 -0.00360 -0.00030 -0.00001 -0.00030 -1.98051 D21 -2.69774 0.00266 -0.00073 0.00001 -0.00073 -2.69847 D22 1.53486 -0.00003 -0.00074 0.00001 -0.00073 1.53413 D23 -0.62999 0.00146 -0.00076 0.00002 -0.00075 -0.63074 D24 0.78536 0.00075 0.00175 0.00001 0.00175 0.78711 D25 0.00873 0.00510 -0.00037 0.00000 -0.00038 0.00834 D26 2.77091 0.00719 -0.00037 0.00001 -0.00038 2.77053 D27 -2.75359 -0.00136 -0.00037 -0.00001 -0.00037 -2.75397 D28 0.00859 0.00074 -0.00037 0.00000 -0.00037 0.00822 D29 1.61366 -0.00610 -0.00108 -0.00001 -0.00108 1.61258 D30 -1.87860 -0.00023 -0.00111 0.00000 -0.00112 -1.87971 D31 -2.21516 0.01040 0.00035 0.00001 0.00035 -2.21481 D32 1.27849 0.00796 0.00032 0.00001 0.00032 1.27881 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002699 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-8.300949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441534 -0.282672 -0.668422 2 6 0 -0.138747 -0.002736 -1.347932 3 1 0 -2.298843 -0.578093 -1.284962 4 1 0 0.531882 -0.819368 -0.987976 5 1 0 -0.221766 -0.133606 -2.458227 6 1 0 0.024758 1.088068 -1.174653 7 6 0 -1.501749 -0.159861 0.664661 8 1 0 -2.413237 -0.344603 1.245549 9 6 0 -0.262696 0.250188 1.395386 10 1 0 -0.442131 0.310218 2.500357 11 1 0 0.435955 -0.606714 1.239756 12 1 0 -0.083613 1.297239 1.052166 13 6 0 1.774564 0.749509 0.731872 14 6 0 1.845004 0.589154 -0.603350 15 1 0 1.674106 1.748362 1.186013 16 1 0 2.154845 -0.014724 1.428131 17 1 0 1.812956 1.447760 -1.292687 18 1 0 2.280176 -0.318874 -1.050718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495779 0.000000 3 H 1.096528 2.236296 0.000000 4 H 2.069911 1.116332 2.856470 0.000000 5 H 2.171050 1.121060 2.426596 1.788824 0.000000 6 H 2.070076 1.116519 2.861360 1.982507 1.789084 7 C 1.340081 2.435773 2.147395 2.702187 3.375126 8 H 2.147400 3.466457 2.543834 3.726629 4.308715 9 C 2.435755 2.757740 3.466441 2.730517 3.872894 10 H 3.375127 3.872894 4.308726 3.793829 4.983281 11 H 2.696500 2.718676 3.722115 2.239914 3.785697 12 H 2.701942 2.730100 3.726430 3.003505 3.793318 13 C 3.656434 2.924417 4.735271 2.638847 3.865482 14 C 3.400830 2.200000 4.358730 1.963710 2.869579 15 H 4.155869 3.574026 5.225174 3.553047 4.518476 16 H 4.171483 3.601004 5.245340 3.019774 4.556994 17 H 3.738423 2.432311 4.583779 2.621806 2.828302 18 H 3.741469 2.457532 4.592329 1.819605 2.876650 6 7 8 9 10 6 H 0.000000 7 C 2.696410 0.000000 8 H 3.722062 1.096527 0.000000 9 C 2.718415 1.495778 2.236303 0.000000 10 H 3.785332 2.171070 2.426642 1.121053 0.000000 11 H 2.978379 2.070050 2.861229 1.116520 1.789110 12 H 2.239246 2.069881 2.856604 1.116327 1.788855 13 C 2.609843 3.400838 4.358741 2.200000 2.869538 14 C 1.971952 3.656450 4.735287 2.924422 3.865461 15 H 2.954502 3.741548 4.592431 2.457553 2.876494 16 H 3.539478 3.738265 4.583615 2.432232 2.828345 17 H 1.827830 4.171681 5.245561 3.601145 4.557038 18 H 2.661157 4.155811 5.225096 3.573998 4.518500 11 12 13 14 15 11 H 0.000000 12 H 1.982468 0.000000 13 C 1.972096 1.963522 0.000000 14 C 2.610088 2.638500 1.346660 0.000000 15 H 2.661258 1.819617 1.101836 2.138876 0.000000 16 H 1.827709 2.621696 1.101564 2.141865 1.843422 17 H 3.539811 3.019597 2.141930 1.101552 2.500719 18 H 2.954704 3.552667 2.138858 1.101829 3.105439 16 17 18 16 H 0.000000 17 H 3.107829 0.000000 18 H 2.500582 1.843323 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635364 0.670044 0.003061 2 6 0 -0.318197 1.378856 0.006277 3 1 0 -2.551935 1.271929 0.005591 4 1 0 0.122034 1.130318 -0.989023 5 1 0 -0.454158 2.491575 0.018387 6 1 0 0.128597 1.109315 0.993362 7 6 0 -1.635390 -0.670023 -0.003099 8 1 0 -2.551978 -1.271880 -0.005728 9 6 0 -0.318234 -1.378855 -0.006203 10 1 0 -0.454172 -2.491574 -0.017932 11 1 0 0.128467 -1.109582 -0.993404 12 1 0 0.122092 -1.129917 0.988950 13 6 0 1.765392 -0.673161 0.016140 14 6 0 1.765410 0.673112 -0.016174 15 1 0 1.938866 -1.225302 0.953737 16 1 0 1.945724 -1.274508 -0.889015 17 1 0 1.945939 1.274565 0.888857 18 1 0 1.938821 1.225226 -0.953792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9642452 2.8461343 1.9101145 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231286153 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281651918 A.U. after 8 cycles Convg = 0.3728D-08 -V/T = 1.0053 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 -0.000000847 -0.000000245 -0.000001522 2 6 -0.075410404 -0.022498764 -0.028309185 3 1 -0.000000123 0.000000076 -0.000000057 4 1 0.000001075 -0.000002584 0.000012086 5 1 -0.000000013 0.000000124 -0.000000249 6 1 -0.000000195 -0.000000128 -0.000000024 7 6 -0.000000540 -0.000000303 0.000001190 8 1 -0.000000208 -0.000000042 0.000000070 9 6 -0.077441281 -0.018985642 0.025219495 10 1 0.000000063 0.000000020 0.000000021 11 1 -0.000000421 -0.000000067 -0.000000115 12 1 -0.000005248 0.000010875 -0.000004344 13 6 0.077444368 0.018985774 -0.025218177 14 6 0.075419691 0.022487435 0.028295850 15 1 0.000003831 -0.000009436 0.000001482 16 1 0.000000205 0.000000242 0.000000010 17 1 -0.000009766 0.000012731 0.000003129 18 1 -0.000000186 -0.000000066 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.077444368 RMS 0.022761436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070922160 RMS 0.012068099 Search for a local minimum. Step number 40 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -8.31D-08 DEPred=-8.30D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.23D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00463 0.00673 0.01345 0.01641 Eigenvalues --- 0.01737 0.02373 0.02613 0.02694 0.03289 Eigenvalues --- 0.03621 0.04552 0.05671 0.07163 0.07459 Eigenvalues --- 0.07622 0.08689 0.09898 0.10566 0.11246 Eigenvalues --- 0.12820 0.14407 0.14769 0.15097 0.15580 Eigenvalues --- 0.15998 0.16117 0.16433 0.19002 0.21937 Eigenvalues --- 0.29744 0.30330 0.31453 0.32193 0.32987 Eigenvalues --- 0.36369 0.37214 0.37726 0.39292 0.39577 Eigenvalues --- 0.39968 0.45457 0.48023 0.49164 0.63465 Eigenvalues --- 0.826481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.68446517D-04. DidBck=F Rises=F RFO-DIIS coefs: -0.78257 3.04630 0.98117 -3.13028 0.88538 Iteration 1 RMS(Cart)= 0.00080812 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82661 0.00151 0.00001 -0.00001 0.00001 2.82662 R2 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R3 2.53239 0.00309 0.00000 0.00000 0.00000 2.53239 R4 2.10956 0.00514 0.00001 0.00000 0.00001 2.10957 R5 2.11850 0.00000 -0.00001 0.00000 -0.00001 2.11849 R6 2.10991 0.00000 -0.00001 0.00000 -0.00001 2.10991 R7 4.15740 0.07092 0.00000 0.00000 0.00000 4.15740 R8 4.95450 0.00824 0.00163 0.00001 0.00164 4.95613 R9 2.07214 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82661 0.00142 0.00001 0.00000 0.00000 2.82662 R11 2.11848 0.00000 -0.00001 0.00000 0.00000 2.11848 R12 2.10992 0.00000 -0.00001 0.00000 -0.00001 2.10991 R13 2.10955 0.00625 0.00001 0.00000 0.00001 2.10956 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43858 0.01426 0.00027 0.00002 0.00028 3.43886 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08217 -0.00153 -0.00001 0.00000 -0.00001 2.08215 R18 2.08165 0.00000 0.00001 0.00000 0.00001 2.08166 R19 2.08163 -0.00130 0.00001 0.00000 0.00001 2.08164 R20 2.08216 0.00000 -0.00001 0.00000 -0.00001 2.08214 A1 2.06685 -0.00164 0.00001 -0.00001 0.00001 2.06686 A2 2.06451 0.00329 -0.00002 0.00001 -0.00002 2.06449 A3 2.15183 -0.00164 0.00001 0.00000 0.00001 2.15184 A4 1.81300 0.00680 -0.00002 0.00001 -0.00001 1.81299 A5 1.94290 0.00020 0.00002 0.00000 0.00001 1.94291 A6 1.81304 -0.00382 -0.00003 0.00001 -0.00002 1.81302 A7 1.85297 -0.00112 0.00002 0.00000 0.00002 1.85298 A8 2.18544 -0.00240 -0.00001 -0.00001 -0.00001 2.18543 A9 1.85313 0.00057 0.00002 -0.00001 0.00001 1.85315 A10 1.18477 0.01247 -0.00023 0.00001 -0.00023 1.18454 A11 2.15184 -0.00160 0.00001 0.00000 0.00001 2.15185 A12 2.06448 0.00320 -0.00003 0.00001 -0.00002 2.06446 A13 2.06686 -0.00160 0.00001 -0.00001 0.00001 2.06687 A14 1.94294 0.00025 0.00002 0.00000 0.00001 1.94295 A15 1.81301 -0.00280 -0.00002 0.00000 -0.00002 1.81299 A16 1.81297 0.00495 -0.00002 0.00001 -0.00001 1.81296 A17 1.85318 0.00036 0.00001 0.00000 0.00001 1.85319 A18 1.85302 0.00037 0.00002 0.00000 0.00002 1.85304 A19 2.18537 -0.00292 -0.00001 0.00000 -0.00001 2.18536 A20 1.94431 0.01658 -0.00087 0.00000 -0.00088 1.94343 A21 2.11927 0.00480 0.00012 0.00000 0.00012 2.11939 A22 2.12472 -0.00126 -0.00011 0.00000 -0.00011 2.12461 A23 1.98219 -0.00143 -0.00001 0.00000 -0.00001 1.98218 A24 2.12485 0.00423 -0.00011 0.00000 -0.00011 2.12473 A25 2.11925 -0.00009 0.00012 0.00000 0.00012 2.11937 A26 1.98205 -0.00328 -0.00001 0.00000 -0.00001 1.98205 A27 1.40301 0.01180 0.00006 0.00002 0.00006 1.40307 A28 0.74878 0.02049 -0.00061 0.00002 -0.00061 0.74817 D1 -1.98004 -0.00257 -0.00033 0.00001 -0.00031 -1.98036 D2 0.00697 -0.00013 -0.00031 0.00001 -0.00029 0.00667 D3 1.99420 -0.00143 -0.00029 0.00001 -0.00028 1.99391 D4 1.16127 -0.00070 -0.00031 0.00000 -0.00030 1.16097 D5 -3.13490 0.00174 -0.00029 0.00000 -0.00028 -3.13518 D6 -1.14767 0.00044 -0.00027 0.00000 -0.00027 -1.14794 D7 3.14147 -0.00353 0.00000 0.00000 0.00000 3.14148 D8 0.00015 -0.00434 -0.00001 0.00000 -0.00001 0.00014 D9 -0.00041 -0.00156 0.00002 -0.00001 0.00002 -0.00039 D10 3.14145 -0.00237 0.00001 -0.00001 0.00001 3.14146 D11 -2.51879 0.00327 0.00062 0.00001 0.00063 -2.51815 D12 1.71386 0.00043 0.00060 0.00002 0.00062 1.71447 D13 -0.45094 0.00274 0.00056 0.00003 0.00059 -0.45035 D14 2.52263 -0.00122 0.00158 0.00001 0.00159 2.52422 D15 -3.13527 0.00037 -0.00026 0.00000 -0.00026 -3.13554 D16 -1.14800 -0.00060 -0.00025 -0.00001 -0.00025 -1.14825 D17 1.16083 -0.00283 -0.00028 0.00000 -0.00028 1.16055 D18 0.00657 -0.00040 -0.00027 0.00000 -0.00027 0.00630 D19 1.99385 -0.00137 -0.00026 -0.00001 -0.00027 1.99359 D20 -1.98051 -0.00359 -0.00029 0.00000 -0.00029 -1.98080 D21 -2.69847 0.00266 -0.00073 0.00002 -0.00071 -2.69918 D22 1.53413 -0.00003 -0.00076 0.00002 -0.00073 1.53340 D23 -0.63074 0.00146 -0.00078 0.00003 -0.00076 -0.63150 D24 0.78711 0.00076 0.00166 0.00000 0.00166 0.78878 D25 0.00834 0.00510 -0.00034 -0.00001 -0.00036 0.00799 D26 2.77053 0.00718 -0.00035 0.00001 -0.00035 2.77018 D27 -2.75397 -0.00135 -0.00034 -0.00002 -0.00035 -2.75432 D28 0.00822 0.00074 -0.00035 0.00000 -0.00035 0.00787 D29 1.61258 -0.00608 -0.00102 0.00000 -0.00103 1.61155 D30 -1.87971 -0.00022 -0.00105 0.00000 -0.00105 -1.88076 D31 -2.21481 0.01039 0.00032 0.00002 0.00033 -2.21448 D32 1.27881 0.00796 0.00030 0.00000 0.00030 1.27911 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-4.979962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441507 -0.282865 -0.668404 2 6 0 -0.138647 -0.003131 -1.347865 3 1 0 -2.298766 -0.578441 -1.284938 4 1 0 0.532026 -0.819489 -0.987353 5 1 0 -0.221467 -0.134590 -2.458103 6 1 0 0.024688 1.087780 -1.175114 7 6 0 -1.501825 -0.159671 0.664641 8 1 0 -2.413352 -0.344238 1.245521 9 6 0 -0.262804 0.250567 1.395320 10 1 0 -0.442359 0.311190 2.500237 11 1 0 0.435727 -0.606521 1.240199 12 1 0 -0.083523 1.297414 1.051565 13 6 0 1.774736 0.748934 0.731949 14 6 0 1.844863 0.589747 -0.603429 15 1 0 1.674528 1.747338 1.187112 16 1 0 2.155089 -0.016044 1.427359 17 1 0 1.812455 1.449023 -1.291923 18 1 0 2.280070 -0.317756 -1.051812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495782 0.000000 3 H 1.096527 2.236304 0.000000 4 H 2.069910 1.116339 2.856579 0.000000 5 H 2.171061 1.121057 2.426621 1.788838 0.000000 6 H 2.070061 1.116515 2.861257 1.982503 1.789089 7 C 1.340083 2.435762 2.147403 2.702035 3.375125 8 H 2.147407 3.466452 2.543856 3.726505 4.308728 9 C 2.435743 2.757688 3.466435 2.730184 3.872844 10 H 3.375127 3.872845 4.308739 3.793566 4.983236 11 H 2.696577 2.718835 3.722171 2.239780 3.785771 12 H 2.701795 2.729784 3.726309 3.002892 3.793076 13 C 3.656476 2.924425 4.735311 2.638234 3.865472 14 C 3.400867 2.200000 4.358758 1.963894 2.869529 15 H 4.156241 3.574613 5.225643 3.552775 4.519297 16 H 4.171201 3.600453 5.244965 3.018392 4.556192 17 H 3.738513 2.432833 4.583971 2.622671 2.829248 18 H 3.741438 2.456996 4.592172 1.819766 2.875568 6 7 8 9 10 6 H 0.000000 7 C 2.696493 0.000000 8 H 3.722122 1.096526 0.000000 9 C 2.718586 1.495781 2.236311 0.000000 10 H 3.785423 2.171080 2.426666 1.121051 0.000000 11 H 2.978816 2.070036 2.861132 1.116516 1.789112 12 H 2.239141 2.069877 2.856702 1.116333 1.788869 13 C 2.610435 3.400874 4.358768 2.200000 2.869489 14 C 1.971775 3.656494 4.735329 2.924432 3.865451 15 H 2.955859 3.741507 4.592261 2.457017 2.875417 16 H 3.539760 3.738367 4.583822 2.432759 2.829290 17 H 1.827635 4.171389 5.245174 3.600593 4.556240 18 H 2.660353 4.156192 5.225577 3.574585 4.519319 11 12 13 14 15 11 H 0.000000 12 H 1.982466 0.000000 13 C 1.971933 1.963698 0.000000 14 C 2.610686 2.637891 1.346660 0.000000 15 H 2.660470 1.819765 1.101828 2.138941 0.000000 16 H 1.827538 2.622551 1.101569 2.141803 1.843414 17 H 3.540096 3.018219 2.141869 1.101558 2.500726 18 H 2.956062 3.552399 2.138924 1.101823 3.105492 16 17 18 16 H 0.000000 17 H 3.107782 0.000000 18 H 2.500588 1.843319 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635385 0.670046 0.002935 2 6 0 -0.318200 1.378832 0.006009 3 1 0 -2.551947 1.271943 0.005366 4 1 0 0.122157 1.129819 -0.989125 5 1 0 -0.454120 2.491558 0.017610 6 1 0 0.128448 1.109694 0.993266 7 6 0 -1.635412 -0.670024 -0.002965 8 1 0 -2.551992 -1.271891 -0.005477 9 6 0 -0.318239 -1.378830 -0.005948 10 1 0 -0.454139 -2.491557 -0.017187 11 1 0 0.128309 -1.109949 -0.993321 12 1 0 0.122216 -1.129435 0.989040 13 6 0 1.765411 -0.673177 0.015464 14 6 0 1.765432 0.673127 -0.015491 15 1 0 1.939028 -1.226378 0.952402 16 1 0 1.945601 -1.273511 -0.890398 17 1 0 1.945804 1.273566 0.890251 18 1 0 1.938994 1.226298 -0.952450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9643611 2.8460870 1.9100986 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231765228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281601993 A.U. after 8 cycles Convg = 0.5291D-08 -V/T = 1.0053 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 -0.000000849 -0.000000395 -0.000000675 2 6 -0.075399916 -0.022536570 -0.028302775 3 1 -0.000000047 0.000000069 0.000000029 4 1 0.000000386 -0.000001778 0.000011250 5 1 -0.000000177 0.000000184 -0.000000404 6 1 -0.000000440 -0.000000005 -0.000000573 7 6 -0.000000587 -0.000000463 0.000000096 8 1 -0.000000165 -0.000000023 -0.000000050 9 6 -0.077450896 -0.018948072 0.025214106 10 1 -0.000000133 0.000000035 -0.000000145 11 1 0.000000445 0.000000166 0.000000108 12 1 -0.000005583 0.000009673 -0.000003592 13 6 0.077454402 0.018948234 -0.025212034 14 6 0.075409329 0.022524958 0.028289173 15 1 0.000003711 -0.000008077 0.000001495 16 1 -0.000000062 -0.000000077 0.000000090 17 1 -0.000009161 0.000012443 0.000003407 18 1 -0.000000256 -0.000000301 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.077454402 RMS 0.022761077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070931828 RMS 0.012068427 Search for a local minimum. Step number 41 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -4.99D-08 DEPred=-4.98D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.98D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00274 0.00463 0.00677 0.01349 0.01642 Eigenvalues --- 0.01729 0.02365 0.02602 0.02685 0.03287 Eigenvalues --- 0.03626 0.04555 0.05673 0.07160 0.07457 Eigenvalues --- 0.07620 0.08679 0.09897 0.10563 0.11247 Eigenvalues --- 0.12816 0.14402 0.14757 0.15102 0.15586 Eigenvalues --- 0.15993 0.16115 0.16433 0.18984 0.21914 Eigenvalues --- 0.29747 0.30335 0.31455 0.32188 0.32984 Eigenvalues --- 0.36369 0.37210 0.37707 0.39283 0.39574 Eigenvalues --- 0.39986 0.45411 0.48004 0.49168 0.63502 Eigenvalues --- 0.826221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.68466061D-04. DidBck=F Rises=F RFO-DIIS coefs: -0.45868 -0.53992 3.59057 0.82720 -2.41917 Iteration 1 RMS(Cart)= 0.00075737 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82662 0.00151 0.00001 -0.00001 0.00001 2.82662 R2 2.07214 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53239 0.00309 0.00000 0.00000 0.00000 2.53239 R4 2.10957 0.00513 0.00001 0.00000 0.00001 2.10958 R5 2.11849 0.00000 -0.00001 0.00000 0.00000 2.11849 R6 2.10991 0.00000 -0.00001 0.00000 -0.00001 2.10990 R7 4.15740 0.07093 0.00000 0.00000 0.00000 4.15740 R8 4.95613 0.00823 0.00153 0.00001 0.00153 4.95766 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82662 0.00142 0.00001 0.00000 0.00000 2.82662 R11 2.11848 0.00000 -0.00001 0.00000 0.00000 2.11848 R12 2.10991 0.00000 -0.00001 0.00000 -0.00001 2.10990 R13 2.10956 0.00624 0.00001 0.00000 0.00001 2.10957 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43886 0.01425 0.00025 0.00002 0.00026 3.43912 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08215 -0.00152 -0.00001 0.00000 -0.00001 2.08214 R18 2.08166 0.00000 0.00001 0.00000 0.00001 2.08167 R19 2.08164 -0.00130 0.00001 0.00000 0.00001 2.08165 R20 2.08214 0.00000 -0.00001 0.00000 -0.00001 2.08213 A1 2.06686 -0.00164 0.00001 -0.00001 0.00001 2.06687 A2 2.06449 0.00329 -0.00002 0.00001 -0.00002 2.06447 A3 2.15184 -0.00165 0.00001 0.00000 0.00001 2.15185 A4 1.81299 0.00680 -0.00002 0.00001 -0.00001 1.81298 A5 1.94291 0.00020 0.00002 0.00000 0.00001 1.94293 A6 1.81302 -0.00382 -0.00002 0.00001 -0.00002 1.81301 A7 1.85298 -0.00111 0.00002 0.00000 0.00002 1.85300 A8 2.18543 -0.00239 -0.00001 -0.00001 -0.00001 2.18542 A9 1.85315 0.00057 0.00002 -0.00001 0.00001 1.85316 A10 1.18454 0.01247 -0.00022 0.00001 -0.00022 1.18432 A11 2.15185 -0.00160 0.00001 0.00000 0.00001 2.15186 A12 2.06446 0.00320 -0.00002 0.00001 -0.00002 2.06444 A13 2.06687 -0.00160 0.00001 -0.00001 0.00001 2.06688 A14 1.94295 0.00025 0.00001 0.00000 0.00001 1.94296 A15 1.81299 -0.00280 -0.00002 0.00000 -0.00002 1.81298 A16 1.81296 0.00495 -0.00001 0.00001 -0.00001 1.81294 A17 1.85319 0.00036 0.00001 0.00000 0.00001 1.85319 A18 1.85304 0.00037 0.00002 0.00000 0.00002 1.85306 A19 2.18536 -0.00292 -0.00001 0.00000 -0.00001 2.18536 A20 1.94343 0.01659 -0.00081 0.00001 -0.00082 1.94261 A21 2.11939 0.00479 0.00011 0.00000 0.00011 2.11950 A22 2.12461 -0.00126 -0.00010 0.00000 -0.00010 2.12450 A23 1.98218 -0.00143 -0.00001 0.00000 -0.00001 1.98217 A24 2.12473 0.00423 -0.00011 0.00000 -0.00011 2.12463 A25 2.11937 -0.00009 0.00011 0.00000 0.00011 2.11948 A26 1.98205 -0.00327 0.00000 0.00000 0.00000 1.98204 A27 1.40307 0.01180 0.00006 0.00002 0.00005 1.40312 A28 0.74817 0.02050 -0.00058 0.00002 -0.00057 0.74759 D1 -1.98036 -0.00257 -0.00031 0.00001 -0.00030 -1.98066 D2 0.00667 -0.00013 -0.00029 0.00001 -0.00028 0.00640 D3 1.99391 -0.00143 -0.00028 0.00001 -0.00027 1.99365 D4 1.16097 -0.00070 -0.00029 0.00000 -0.00029 1.16069 D5 -3.13518 0.00174 -0.00027 0.00000 -0.00027 -3.13545 D6 -1.14794 0.00044 -0.00026 0.00000 -0.00026 -1.14820 D7 3.14148 -0.00353 0.00000 0.00000 0.00000 3.14148 D8 0.00014 -0.00434 -0.00001 0.00000 0.00000 0.00014 D9 -0.00039 -0.00156 0.00002 -0.00001 0.00002 -0.00037 D10 3.14146 -0.00237 0.00001 -0.00001 0.00001 3.14146 D11 -2.51815 0.00327 0.00058 0.00001 0.00060 -2.51756 D12 1.71447 0.00043 0.00057 0.00001 0.00058 1.71506 D13 -0.45035 0.00273 0.00052 0.00003 0.00056 -0.44980 D14 2.52422 -0.00124 0.00148 0.00001 0.00149 2.52571 D15 -3.13554 0.00037 -0.00025 0.00000 -0.00025 -3.13578 D16 -1.14825 -0.00060 -0.00023 -0.00001 -0.00024 -1.14849 D17 1.16055 -0.00283 -0.00026 0.00000 -0.00026 1.16029 D18 0.00630 -0.00040 -0.00026 0.00000 -0.00026 0.00604 D19 1.99359 -0.00137 -0.00024 -0.00001 -0.00025 1.99334 D20 -1.98080 -0.00359 -0.00027 0.00000 -0.00027 -1.98107 D21 -2.69918 0.00266 -0.00069 0.00002 -0.00067 -2.69985 D22 1.53340 -0.00003 -0.00071 0.00002 -0.00068 1.53271 D23 -0.63150 0.00146 -0.00074 0.00003 -0.00071 -0.63221 D24 0.78878 0.00077 0.00156 0.00000 0.00155 0.79033 D25 0.00799 0.00510 -0.00032 -0.00001 -0.00033 0.00766 D26 2.77018 0.00718 -0.00033 0.00001 -0.00032 2.76986 D27 -2.75432 -0.00134 -0.00031 -0.00002 -0.00033 -2.75465 D28 0.00787 0.00074 -0.00033 0.00000 -0.00033 0.00755 D29 1.61155 -0.00607 -0.00096 0.00000 -0.00096 1.61059 D30 -1.88076 -0.00021 -0.00099 0.00000 -0.00098 -1.88175 D31 -2.21448 0.01038 0.00029 0.00002 0.00031 -2.21416 D32 1.27911 0.00796 0.00028 0.00000 0.00028 1.27939 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-4.455159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441481 -0.283045 -0.668387 2 6 0 -0.138554 -0.003500 -1.347804 3 1 0 -2.298694 -0.578765 -1.284914 4 1 0 0.532160 -0.819601 -0.986769 5 1 0 -0.221189 -0.135514 -2.457987 6 1 0 0.024623 1.087509 -1.175551 7 6 0 -1.501895 -0.159494 0.664622 8 1 0 -2.413459 -0.343897 1.245496 9 6 0 -0.262905 0.250922 1.395258 10 1 0 -0.442573 0.312100 2.500123 11 1 0 0.435515 -0.606339 1.240615 12 1 0 -0.083438 1.297578 1.051001 13 6 0 1.774897 0.748395 0.732022 14 6 0 1.844730 0.590302 -0.603502 15 1 0 1.674921 1.746378 1.188142 16 1 0 2.155318 -0.017280 1.426635 17 1 0 1.811985 1.450206 -1.291204 18 1 0 2.279969 -0.316708 -1.052835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495785 0.000000 3 H 1.096526 2.236312 0.000000 4 H 2.069908 1.116344 2.856681 0.000000 5 H 2.171071 1.121054 2.426644 1.788852 0.000000 6 H 2.070047 1.116512 2.861159 1.982499 1.789092 7 C 1.340085 2.435753 2.147409 2.701891 3.375125 8 H 2.147414 3.466448 2.543876 3.726388 4.308742 9 C 2.435732 2.757641 3.466430 2.729872 3.872799 10 H 3.375126 3.872799 4.308751 3.793319 4.983194 11 H 2.696650 2.718986 3.722225 2.239656 3.785841 12 H 2.701656 2.729488 3.726194 3.002318 3.792852 13 C 3.656515 2.924434 4.735349 2.637660 3.865464 14 C 3.400901 2.200000 4.358784 1.964067 2.869485 15 H 4.156587 3.575162 5.226079 3.552518 4.520067 16 H 4.170936 3.599937 5.244614 3.017097 4.555441 17 H 3.738596 2.433324 4.584151 2.623482 2.830138 18 H 3.741407 2.456494 4.592025 1.819919 2.874556 6 7 8 9 10 6 H 0.000000 7 C 2.696574 0.000000 8 H 3.722181 1.096525 0.000000 9 C 2.718752 1.495783 2.236318 0.000000 10 H 3.785513 2.171090 2.426688 1.121049 0.000000 11 H 2.979230 2.070023 2.861040 1.116513 1.789114 12 H 2.239049 2.069872 2.856793 1.116338 1.788882 13 C 2.610995 3.400908 4.358794 2.200000 2.869444 14 C 1.971610 3.656532 4.735366 2.924439 3.865441 15 H 2.957133 3.741467 4.592100 2.456513 2.874409 16 H 3.540027 3.738461 4.584017 2.433253 2.830177 17 H 1.827454 4.171114 5.244810 3.600074 4.555489 18 H 2.659600 4.156546 5.226024 3.575133 4.520083 11 12 13 14 15 11 H 0.000000 12 H 1.982465 0.000000 13 C 1.971780 1.963863 0.000000 14 C 2.611245 2.637318 1.346660 0.000000 15 H 2.659728 1.819905 1.101821 2.139003 0.000000 16 H 1.827379 2.623353 1.101574 2.141746 1.843407 17 H 3.540361 3.016927 2.141812 1.101563 2.500732 18 H 2.957332 3.552146 2.138985 1.101817 3.105541 16 17 18 16 H 0.000000 17 H 3.107739 0.000000 18 H 2.500593 1.843316 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635404 0.670047 0.002818 2 6 0 -0.318203 1.378810 0.005756 3 1 0 -2.551960 1.271952 0.005156 4 1 0 0.122270 1.129350 -0.989220 5 1 0 -0.454090 2.491543 0.016879 6 1 0 0.128308 1.110055 0.993176 7 6 0 -1.635431 -0.670026 -0.002840 8 1 0 -2.552004 -1.271903 -0.005243 9 6 0 -0.318242 -1.378807 -0.005708 10 1 0 -0.454106 -2.491540 -0.016487 11 1 0 0.128163 -1.110294 -0.993243 12 1 0 0.122333 -1.128982 0.989125 13 6 0 1.765429 -0.673192 0.014831 14 6 0 1.765449 0.673141 -0.014851 15 1 0 1.939178 -1.227383 0.951150 16 1 0 1.945487 -1.272575 -0.891692 17 1 0 1.945677 1.272631 0.891555 18 1 0 1.939153 1.227302 -0.951192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9644666 2.8460438 1.9100843 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232181972 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281557379 A.U. after 8 cycles Convg = 0.4875D-08 -V/T = 1.0053 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 -0.000000436 -0.000000660 -0.000000179 2 6 -0.075390679 -0.022571929 -0.028296777 3 1 0.000000036 0.000000091 0.000000063 4 1 -0.000000051 -0.000001080 0.000010435 5 1 -0.000000323 0.000000163 -0.000000391 6 1 -0.000000589 0.000000131 -0.000000957 7 6 -0.000000789 -0.000000439 -0.000000964 8 1 -0.000000092 -0.000000026 -0.000000161 9 6 -0.077460004 -0.018913093 0.025209186 10 1 -0.000000262 0.000000046 -0.000000247 11 1 0.000001287 0.000000334 0.000000326 12 1 -0.000005767 0.000008799 -0.000002955 13 6 0.077463441 0.018913158 -0.025206508 14 6 0.075399802 0.022560111 0.028283309 15 1 0.000003739 -0.000006886 0.000001503 16 1 -0.000000299 -0.000000337 0.000000104 17 1 -0.000008678 0.000012146 0.000003658 18 1 -0.000000337 -0.000000530 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.077463441 RMS 0.022760797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070940837 RMS 0.012068736 Search for a local minimum. Step number 42 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -4.46D-08 DEPred=-4.46D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.73D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00274 0.00462 0.00675 0.01348 0.01642 Eigenvalues --- 0.01722 0.02364 0.02605 0.02686 0.03285 Eigenvalues --- 0.03632 0.04555 0.05674 0.07157 0.07445 Eigenvalues --- 0.07620 0.08682 0.09901 0.10564 0.11250 Eigenvalues --- 0.12813 0.14398 0.14763 0.15080 0.15562 Eigenvalues --- 0.15994 0.16114 0.16436 0.18966 0.21884 Eigenvalues --- 0.29749 0.30328 0.31454 0.32182 0.32981 Eigenvalues --- 0.36381 0.37211 0.37700 0.39291 0.39568 Eigenvalues --- 0.40024 0.45480 0.47979 0.49171 0.63524 Eigenvalues --- 0.826251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.68484521D-04. DidBck=F Rises=F RFO-DIIS coefs: -5.14720 10.78409 -6.12777 4.76771 -3.27683 Iteration 1 RMS(Cart)= 0.00072615 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000508 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82662 0.00151 0.00001 -0.00001 0.00000 2.82663 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53239 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10958 0.00512 0.00001 0.00000 0.00001 2.10959 R5 2.11849 0.00000 0.00000 0.00000 0.00000 2.11848 R6 2.10990 0.00000 0.00000 0.00000 -0.00001 2.10990 R7 4.15740 0.07094 0.00000 0.00000 0.00000 4.15740 R8 4.95766 0.00822 0.00145 0.00001 0.00145 4.95912 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82662 0.00142 0.00000 0.00001 0.00001 2.82663 R11 2.11848 0.00000 0.00000 0.00000 0.00000 2.11847 R12 2.10990 0.00000 -0.00001 0.00000 -0.00001 2.10990 R13 2.10957 0.00624 0.00001 0.00000 0.00001 2.10958 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43912 0.01425 0.00024 0.00003 0.00026 3.43938 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08214 -0.00152 -0.00001 0.00000 -0.00001 2.08213 R18 2.08167 0.00000 0.00001 0.00000 0.00001 2.08168 R19 2.08165 -0.00131 0.00001 0.00000 0.00001 2.08166 R20 2.08213 0.00000 -0.00001 0.00000 -0.00001 2.08212 A1 2.06687 -0.00165 0.00001 0.00000 0.00001 2.06687 A2 2.06447 0.00330 -0.00001 0.00000 -0.00002 2.06445 A3 2.15185 -0.00165 0.00001 0.00000 0.00001 2.15186 A4 1.81298 0.00679 -0.00001 0.00000 -0.00001 1.81297 A5 1.94293 0.00020 0.00001 0.00000 0.00001 1.94294 A6 1.81301 -0.00382 -0.00002 0.00000 -0.00001 1.81299 A7 1.85300 -0.00111 0.00001 0.00000 0.00001 1.85301 A8 2.18542 -0.00239 -0.00001 0.00000 0.00000 2.18541 A9 1.85316 0.00057 0.00002 -0.00001 0.00001 1.85317 A10 1.18432 0.01247 -0.00021 0.00001 -0.00020 1.18412 A11 2.15186 -0.00160 0.00001 -0.00001 0.00001 2.15187 A12 2.06444 0.00321 -0.00001 0.00001 -0.00001 2.06443 A13 2.06688 -0.00160 0.00001 0.00000 0.00001 2.06689 A14 1.94296 0.00025 0.00001 0.00000 0.00001 1.94297 A15 1.81298 -0.00280 -0.00001 0.00000 -0.00001 1.81297 A16 1.81294 0.00494 0.00000 0.00000 -0.00001 1.81293 A17 1.85319 0.00036 0.00000 0.00000 0.00001 1.85320 A18 1.85306 0.00037 0.00001 0.00000 0.00001 1.85307 A19 2.18536 -0.00292 -0.00001 0.00000 -0.00001 2.18535 A20 1.94261 0.01659 -0.00078 0.00000 -0.00079 1.94182 A21 2.11950 0.00479 0.00011 0.00000 0.00011 2.11961 A22 2.12450 -0.00126 -0.00010 0.00000 -0.00010 2.12440 A23 1.98217 -0.00142 -0.00001 0.00000 -0.00001 1.98216 A24 2.12463 0.00422 -0.00011 0.00000 -0.00010 2.12453 A25 2.11948 -0.00009 0.00011 0.00000 0.00011 2.11958 A26 1.98204 -0.00327 0.00000 0.00000 0.00000 1.98204 A27 1.40312 0.01180 0.00006 0.00002 0.00005 1.40317 A28 0.74759 0.02050 -0.00056 0.00002 -0.00055 0.74704 D1 -1.98066 -0.00257 -0.00027 -0.00001 -0.00028 -1.98094 D2 0.00640 -0.00013 -0.00026 -0.00001 -0.00027 0.00613 D3 1.99365 -0.00143 -0.00024 -0.00002 -0.00026 1.99339 D4 1.16069 -0.00070 -0.00027 0.00001 -0.00026 1.16042 D5 -3.13545 0.00174 -0.00026 0.00001 -0.00025 -3.13570 D6 -1.14820 0.00044 -0.00024 0.00000 -0.00024 -1.14844 D7 3.14148 -0.00353 0.00001 -0.00001 0.00000 3.14148 D8 0.00014 -0.00433 0.00000 -0.00001 -0.00001 0.00012 D9 -0.00037 -0.00156 0.00001 0.00000 0.00002 -0.00036 D10 3.14146 -0.00236 0.00000 0.00001 0.00001 3.14147 D11 -2.51756 0.00327 0.00056 0.00001 0.00057 -2.51698 D12 1.71506 0.00043 0.00055 0.00001 0.00056 1.71562 D13 -0.44980 0.00273 0.00052 0.00002 0.00054 -0.44926 D14 2.52571 -0.00125 0.00140 0.00001 0.00142 2.52712 D15 -3.13578 0.00037 -0.00024 0.00000 -0.00024 -3.13602 D16 -1.14849 -0.00060 -0.00023 0.00000 -0.00023 -1.14872 D17 1.16029 -0.00282 -0.00025 0.00000 -0.00025 1.16004 D18 0.00604 -0.00040 -0.00025 0.00000 -0.00025 0.00580 D19 1.99334 -0.00137 -0.00025 0.00000 -0.00024 1.99310 D20 -1.98107 -0.00359 -0.00026 0.00000 -0.00026 -1.98133 D21 -2.69985 0.00266 -0.00064 0.00001 -0.00062 -2.70047 D22 1.53271 -0.00003 -0.00065 0.00001 -0.00063 1.53208 D23 -0.63221 0.00146 -0.00067 0.00001 -0.00065 -0.63286 D24 0.79033 0.00078 0.00148 0.00000 0.00148 0.79181 D25 0.00766 0.00511 -0.00032 0.00000 -0.00031 0.00735 D26 2.76986 0.00718 -0.00033 0.00001 -0.00032 2.76954 D27 -2.75465 -0.00133 -0.00031 0.00000 -0.00030 -2.75495 D28 0.00755 0.00074 -0.00032 0.00001 -0.00031 0.00724 D29 1.61059 -0.00605 -0.00090 -0.00001 -0.00092 1.60967 D30 -1.88175 -0.00020 -0.00094 -0.00001 -0.00095 -1.88270 D31 -2.21416 0.01037 0.00027 0.00001 0.00029 -2.21387 D32 1.27939 0.00796 0.00026 0.00001 0.00027 1.27966 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-4.827729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441452 -0.283223 -0.668371 2 6 0 -0.138466 -0.003849 -1.347750 3 1 0 -2.298620 -0.579087 -1.284890 4 1 0 0.532291 -0.819702 -0.986221 5 1 0 -0.220930 -0.136394 -2.457880 6 1 0 0.024551 1.087257 -1.175977 7 6 0 -1.501960 -0.159325 0.664603 8 1 0 -2.413560 -0.343574 1.245465 9 6 0 -0.263003 0.251266 1.395205 10 1 0 -0.442788 0.312979 2.500020 11 1 0 0.435317 -0.606157 1.241031 12 1 0 -0.083355 1.297740 1.050471 13 6 0 1.775051 0.747873 0.732091 14 6 0 1.844601 0.590830 -0.603571 15 1 0 1.675303 1.745452 1.189127 16 1 0 2.155540 -0.018470 1.425937 17 1 0 1.811541 1.451338 -1.290512 18 1 0 2.279871 -0.315707 -1.053814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495787 0.000000 3 H 1.096525 2.236318 0.000000 4 H 2.069903 1.116349 2.856774 0.000000 5 H 2.171077 1.121052 2.426661 1.788863 0.000000 6 H 2.070035 1.116509 2.861064 1.982498 1.789094 7 C 1.340086 2.435744 2.147414 2.701757 3.375124 8 H 2.147419 3.466444 2.543890 3.726280 4.308750 9 C 2.435727 2.757607 3.466429 2.729589 3.872766 10 H 3.375128 3.872767 4.308762 3.793102 4.983165 11 H 2.696732 2.719152 3.722287 2.239566 3.785932 12 H 2.701535 2.729219 3.726095 3.001782 3.792650 13 C 3.656548 2.924444 4.735380 2.637108 3.865460 14 C 3.400928 2.200000 4.358805 1.964225 2.869449 15 H 4.156920 3.575690 5.226500 3.552271 4.520808 16 H 4.170680 3.599447 5.244275 3.015861 4.554729 17 H 3.738680 2.433798 4.584330 2.624251 2.831004 18 H 3.741372 2.456015 4.591878 1.820059 2.873597 6 7 8 9 10 6 H 0.000000 7 C 2.696653 0.000000 8 H 3.722237 1.096524 0.000000 9 C 2.718923 1.495787 2.236326 0.000000 10 H 3.785613 2.171099 2.426708 1.121047 0.000000 11 H 2.979649 2.070016 2.860956 1.116510 1.789115 12 H 2.238977 2.069872 2.856884 1.116343 1.788893 13 C 2.611543 3.400935 4.358816 2.200000 2.869410 14 C 1.971464 3.656565 4.735397 2.924449 3.865440 15 H 2.958365 3.741430 4.591950 2.456031 2.873452 16 H 3.540297 3.738552 4.584206 2.433732 2.831046 17 H 1.827295 4.170851 5.244461 3.599581 4.554777 18 H 2.658891 4.156880 5.226448 3.575662 4.520824 11 12 13 14 15 11 H 0.000000 12 H 1.982463 0.000000 13 C 1.971625 1.964025 0.000000 14 C 2.611784 2.636777 1.346660 0.000000 15 H 2.659009 1.820041 1.101815 2.139061 0.000000 16 H 1.827221 2.624126 1.101579 2.141689 1.843401 17 H 3.540620 3.015697 2.141755 1.101569 2.500735 18 H 2.958556 3.551910 2.139042 1.101812 3.105586 16 17 18 16 H 0.000000 17 H 3.107694 0.000000 18 H 2.500594 1.843314 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635421 0.670047 0.002700 2 6 0 -0.318208 1.378793 0.005521 3 1 0 -2.551972 1.271958 0.004943 4 1 0 0.122382 1.128913 -0.989303 5 1 0 -0.454069 2.491531 0.016187 6 1 0 0.128165 1.110408 0.993100 7 6 0 -1.635446 -0.670028 -0.002722 8 1 0 -2.552014 -1.271912 -0.005022 9 6 0 -0.318243 -1.378792 -0.005475 10 1 0 -0.454080 -2.491531 -0.015808 11 1 0 0.128031 -1.110643 -0.993164 12 1 0 0.122448 -1.128559 0.989210 13 6 0 1.765445 -0.673202 0.014222 14 6 0 1.765463 0.673157 -0.014240 15 1 0 1.939327 -1.228342 0.949947 16 1 0 1.945380 -1.271671 -0.892935 17 1 0 1.945559 1.271732 0.892803 18 1 0 1.939302 1.228264 -0.949988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9645444 2.8460076 1.9100699 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6232020030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281509056 A.U. after 8 cycles Convg = 0.3710D-08 -V/T = 1.0053 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 -0.000000586 0.000000082 0.000000234 2 6 -0.075381604 -0.022605833 -0.028291693 3 1 0.000000130 -0.000000064 0.000000096 4 1 -0.000000167 -0.000000585 0.000009859 5 1 -0.000000300 0.000000215 -0.000000460 6 1 0.000000165 0.000000263 -0.000001006 7 6 0.000000569 -0.000000127 -0.000000102 8 1 0.000000168 -0.000000081 -0.000000096 9 6 -0.077469885 -0.018880097 0.025203637 10 1 -0.000000527 -0.000000015 -0.000000565 11 1 0.000001318 0.000000504 0.000000361 12 1 -0.000006113 0.000008048 -0.000002664 13 6 0.077472870 0.018879466 -0.025200885 14 6 0.075390690 0.022593998 0.028277329 15 1 0.000003474 -0.000005958 0.000001566 16 1 -0.000000893 -0.000000468 0.000000176 17 1 -0.000008958 0.000011439 0.000003762 18 1 -0.000000351 -0.000000789 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.077472870 RMS 0.022760635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070948412 RMS 0.012069009 Search for a local minimum. Step number 43 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -4.83D-08 DEPred=-4.83D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.55D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00460 0.00675 0.01349 0.01643 Eigenvalues --- 0.01714 0.02360 0.02613 0.02683 0.03285 Eigenvalues --- 0.03631 0.04558 0.05674 0.07157 0.07444 Eigenvalues --- 0.07618 0.08678 0.09902 0.10562 0.11253 Eigenvalues --- 0.12813 0.14392 0.14765 0.15077 0.15561 Eigenvalues --- 0.15996 0.16113 0.16436 0.18963 0.21876 Eigenvalues --- 0.29748 0.30335 0.31450 0.32177 0.32981 Eigenvalues --- 0.36379 0.37210 0.37693 0.39282 0.39561 Eigenvalues --- 0.40039 0.45492 0.47971 0.49175 0.63530 Eigenvalues --- 0.825831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.68500825D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60498 1.60042 -4.68999 3.19186 -0.70727 Iteration 1 RMS(Cart)= 0.00072169 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82663 0.00151 0.00000 0.00000 0.00000 2.82663 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53240 0.00309 0.00000 0.00000 0.00000 2.53239 R4 2.10959 0.00512 0.00000 0.00000 0.00000 2.10959 R5 2.11848 0.00000 0.00000 0.00000 0.00000 2.11848 R6 2.10990 0.00000 -0.00001 0.00000 -0.00001 2.10989 R7 4.15740 0.07095 0.00000 0.00000 0.00000 4.15740 R8 4.95912 0.00822 0.00142 0.00000 0.00141 4.96053 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82663 0.00142 0.00000 -0.00001 0.00000 2.82662 R11 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R12 2.10990 0.00000 -0.00001 0.00000 -0.00001 2.10989 R13 2.10958 0.00623 0.00000 0.00000 0.00000 2.10959 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43938 0.01425 0.00027 0.00002 0.00028 3.43966 R16 2.54482 -0.00308 0.00000 0.00000 0.00000 2.54482 R17 2.08213 -0.00151 -0.00001 0.00000 -0.00001 2.08212 R18 2.08168 0.00000 0.00001 0.00000 0.00001 2.08169 R19 2.08166 -0.00131 0.00001 0.00000 0.00001 2.08167 R20 2.08212 0.00000 -0.00001 0.00000 -0.00001 2.08211 A1 2.06687 -0.00165 0.00000 -0.00001 0.00000 2.06687 A2 2.06445 0.00330 -0.00001 0.00001 0.00000 2.06445 A3 2.15186 -0.00165 0.00000 -0.00001 0.00000 2.15186 A4 1.81297 0.00679 -0.00001 0.00001 -0.00001 1.81296 A5 1.94294 0.00020 0.00000 0.00000 0.00000 1.94294 A6 1.81299 -0.00381 -0.00001 0.00000 0.00000 1.81299 A7 1.85301 -0.00111 0.00001 0.00000 0.00001 1.85302 A8 2.18541 -0.00239 0.00000 -0.00001 0.00000 2.18541 A9 1.85317 0.00057 0.00000 0.00000 0.00000 1.85316 A10 1.18412 0.01246 -0.00019 0.00001 -0.00019 1.18393 A11 2.15187 -0.00161 0.00000 0.00000 0.00000 2.15187 A12 2.06443 0.00321 0.00000 0.00001 0.00000 2.06443 A13 2.06689 -0.00160 0.00000 -0.00001 0.00000 2.06689 A14 1.94297 0.00025 0.00000 -0.00001 0.00000 1.94297 A15 1.81297 -0.00279 0.00000 0.00000 0.00000 1.81297 A16 1.81293 0.00494 -0.00001 0.00001 -0.00001 1.81293 A17 1.85320 0.00036 0.00000 0.00000 0.00000 1.85320 A18 1.85307 0.00037 0.00001 0.00000 0.00001 1.85307 A19 2.18535 -0.00292 0.00000 0.00000 0.00000 2.18535 A20 1.94182 0.01660 -0.00079 0.00001 -0.00080 1.94102 A21 2.11961 0.00478 0.00010 0.00000 0.00010 2.11971 A22 2.12440 -0.00126 -0.00010 0.00000 -0.00010 2.12430 A23 1.98216 -0.00142 0.00000 0.00000 0.00000 1.98216 A24 2.12453 0.00422 -0.00011 0.00000 -0.00011 2.12441 A25 2.11958 -0.00009 0.00010 0.00000 0.00010 2.11969 A26 1.98204 -0.00327 0.00001 0.00000 0.00001 1.98205 A27 1.40317 0.01180 0.00006 0.00002 0.00006 1.40323 A28 0.74704 0.02051 -0.00054 0.00002 -0.00054 0.74650 D1 -1.98094 -0.00257 -0.00028 0.00000 -0.00027 -1.98121 D2 0.00613 -0.00013 -0.00026 0.00001 -0.00026 0.00587 D3 1.99339 -0.00143 -0.00027 0.00001 -0.00026 1.99313 D4 1.16042 -0.00070 -0.00027 -0.00001 -0.00027 1.16015 D5 -3.13570 0.00174 -0.00026 0.00000 -0.00026 -3.13596 D6 -1.14844 0.00044 -0.00026 0.00000 -0.00026 -1.14870 D7 3.14148 -0.00352 0.00000 0.00001 0.00002 3.14150 D8 0.00012 -0.00433 0.00000 0.00000 0.00001 0.00013 D9 -0.00036 -0.00156 0.00001 0.00000 0.00001 -0.00034 D10 3.14147 -0.00236 0.00001 -0.00001 0.00000 3.14148 D11 -2.51698 0.00327 0.00058 0.00002 0.00060 -2.51639 D12 1.71562 0.00043 0.00058 0.00002 0.00059 1.71621 D13 -0.44926 0.00273 0.00056 0.00003 0.00059 -0.44867 D14 2.52712 -0.00126 0.00140 0.00001 0.00141 2.52854 D15 -3.13602 0.00037 -0.00024 0.00000 -0.00024 -3.13626 D16 -1.14872 -0.00060 -0.00024 -0.00001 -0.00024 -1.14897 D17 1.16004 -0.00282 -0.00025 0.00000 -0.00024 1.15979 D18 0.00580 -0.00040 -0.00024 -0.00001 -0.00025 0.00554 D19 1.99310 -0.00137 -0.00024 -0.00001 -0.00025 1.99284 D20 -1.98133 -0.00359 -0.00025 -0.00001 -0.00025 -1.98159 D21 -2.70047 0.00266 -0.00059 0.00002 -0.00057 -2.70105 D22 1.53208 -0.00003 -0.00059 0.00002 -0.00057 1.53151 D23 -0.63286 0.00146 -0.00060 0.00003 -0.00057 -0.63343 D24 0.79181 0.00079 0.00144 0.00000 0.00143 0.79325 D25 0.00735 0.00511 -0.00030 -0.00001 -0.00032 0.00703 D26 2.76954 0.00717 -0.00031 0.00000 -0.00031 2.76922 D27 -2.75495 -0.00132 -0.00030 -0.00002 -0.00032 -2.75527 D28 0.00724 0.00074 -0.00030 -0.00001 -0.00032 0.00692 D29 1.60967 -0.00604 -0.00090 0.00000 -0.00089 1.60878 D30 -1.88270 -0.00019 -0.00092 0.00001 -0.00092 -1.88361 D31 -2.21387 0.01036 0.00028 0.00002 0.00029 -2.21358 D32 1.27966 0.00795 0.00027 0.00001 0.00027 1.27993 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-7.237299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441411 -0.283390 -0.668353 2 6 0 -0.138378 -0.004192 -1.347716 3 1 0 -2.298539 -0.579405 -1.284855 4 1 0 0.532425 -0.819795 -0.985706 5 1 0 -0.220696 -0.137276 -2.457792 6 1 0 0.024497 1.087011 -1.176447 7 6 0 -1.502006 -0.159159 0.664584 8 1 0 -2.413642 -0.343272 1.245434 9 6 0 -0.263101 0.251618 1.395166 10 1 0 -0.443031 0.313849 2.499928 11 1 0 0.435137 -0.605955 1.241475 12 1 0 -0.083288 1.297915 1.049979 13 6 0 1.775202 0.747346 0.732160 14 6 0 1.844470 0.591347 -0.603641 15 1 0 1.675685 1.744530 1.190099 16 1 0 2.155747 -0.019663 1.425247 17 1 0 1.811093 1.452461 -1.289813 18 1 0 2.279767 -0.314722 -1.054788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495788 0.000000 3 H 1.096525 2.236318 0.000000 4 H 2.069897 1.116349 2.856858 0.000000 5 H 2.171080 1.121052 2.426663 1.788872 0.000000 6 H 2.070035 1.116506 2.860978 1.982493 1.789091 7 C 1.340085 2.435744 2.147413 2.701630 3.375125 8 H 2.147417 3.466443 2.543888 3.726174 4.308751 9 C 2.435726 2.757607 3.466428 2.729347 3.872767 10 H 3.375124 3.872767 4.308757 3.792928 4.983165 11 H 2.696837 2.719365 3.722370 2.239537 3.786074 12 H 2.701424 2.729003 3.726005 3.001301 3.792508 13 C 3.656563 2.924463 4.735397 2.636567 3.865483 14 C 3.400937 2.200000 4.358812 1.964372 2.869439 15 H 4.157235 3.576222 5.226905 3.552032 4.521567 16 H 4.170403 3.598968 5.243913 3.014643 4.554043 17 H 3.738740 2.434261 4.584494 2.624999 2.831891 18 H 3.741320 2.455536 4.591718 1.820185 2.872668 6 7 8 9 10 6 H 0.000000 7 C 2.696766 0.000000 8 H 3.722330 1.096524 0.000000 9 C 2.719152 1.495785 2.236323 0.000000 10 H 3.785775 2.171094 2.426700 1.121047 0.000000 11 H 2.980118 2.070013 2.860867 1.116507 1.789112 12 H 2.238989 2.069868 2.856965 1.116344 1.788897 13 C 2.612110 3.400942 4.358820 2.200000 2.869404 14 C 1.971317 3.656577 4.735410 2.924466 3.865463 15 H 2.959610 3.741379 4.591795 2.455551 2.872535 16 H 3.540588 3.738613 4.584362 2.434199 2.831928 17 H 1.827110 4.170565 5.244094 3.599086 4.554081 18 H 2.658175 4.157192 5.226846 3.576198 4.521585 11 12 13 14 15 11 H 0.000000 12 H 1.982462 0.000000 13 C 1.971446 1.964210 0.000000 14 C 2.612318 2.636275 1.346662 0.000000 15 H 2.658266 1.820188 1.101812 2.139117 0.000000 16 H 1.827022 2.624903 1.101583 2.141637 1.843402 17 H 3.540869 3.014497 2.141694 1.101573 2.500721 18 H 2.959780 3.551714 2.139102 1.101807 3.105632 16 17 18 16 H 0.000000 17 H 3.107649 0.000000 18 H 2.500602 1.843319 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635426 0.670046 0.002585 2 6 0 -0.318213 1.378795 0.005290 3 1 0 -2.551978 1.271956 0.004723 4 1 0 0.122499 1.128506 -0.989378 5 1 0 -0.454074 2.491537 0.015496 6 1 0 0.128036 1.110804 0.993029 7 6 0 -1.635448 -0.670029 -0.002613 8 1 0 -2.552014 -1.271915 -0.004829 9 6 0 -0.318246 -1.378792 -0.005234 10 1 0 -0.454088 -2.491534 -0.015128 11 1 0 0.127921 -1.111022 -0.993070 12 1 0 0.122547 -1.128174 0.989310 13 6 0 1.765454 -0.673215 0.013612 14 6 0 1.765471 0.673171 -0.013637 15 1 0 1.939472 -1.229288 0.948753 16 1 0 1.945256 -1.270779 -0.894174 17 1 0 1.945432 1.270827 0.894044 18 1 0 1.939442 1.229220 -0.948796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9645453 2.8459987 1.9100572 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231158401 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281436600 A.U. after 8 cycles Convg = 0.3486D-08 -V/T = 1.0053 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 -0.000000206 -0.000000463 -0.000001413 2 6 -0.075373968 -0.022637006 -0.028287730 3 1 -0.000000076 0.000000117 -0.000000092 4 1 0.000000713 -0.000001980 0.000009882 5 1 -0.000000129 0.000000092 -0.000000050 6 1 -0.000000604 -0.000000165 -0.000000216 7 6 -0.000000819 -0.000000460 0.000000315 8 1 -0.000000223 0.000000022 -0.000000010 9 6 -0.077478523 -0.018847328 0.025200293 10 1 0.000000039 0.000000044 0.000000016 11 1 -0.000000106 0.000000002 -0.000000014 12 1 -0.000004385 0.000009005 -0.000003425 13 6 0.077481295 0.018847394 -0.025198640 14 6 0.075381524 0.022627262 0.028276585 15 1 0.000003316 -0.000007500 0.000001192 16 1 0.000000222 0.000000150 0.000000017 17 1 -0.000007802 0.000010883 0.000002865 18 1 -0.000000268 -0.000000069 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.077481295 RMS 0.022760648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070957474 RMS 0.012069603 Search for a local minimum. Step number 44 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -7.25D-08 DEPred=-7.24D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.49D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00274 0.00459 0.00669 0.01353 0.01641 Eigenvalues --- 0.01716 0.02364 0.02597 0.02679 0.03285 Eigenvalues --- 0.03650 0.04564 0.05675 0.07157 0.07444 Eigenvalues --- 0.07614 0.08665 0.09899 0.10570 0.11255 Eigenvalues --- 0.12800 0.14382 0.14766 0.15077 0.15550 Eigenvalues --- 0.15995 0.16114 0.16437 0.18957 0.21889 Eigenvalues --- 0.29749 0.30331 0.31448 0.32176 0.32982 Eigenvalues --- 0.36369 0.37203 0.37689 0.39256 0.39556 Eigenvalues --- 0.40016 0.45523 0.47974 0.49172 0.63567 Eigenvalues --- 0.825341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.68536634D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.70143 1.58428 -0.06872 -2.40271 1.18571 Iteration 1 RMS(Cart)= 0.00068800 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82663 0.00151 0.00001 0.00000 0.00000 2.82663 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53239 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10959 0.00511 0.00001 0.00000 0.00001 2.10960 R5 2.11848 0.00000 0.00000 0.00000 0.00000 2.11848 R6 2.10989 0.00000 -0.00001 0.00000 -0.00001 2.10988 R7 4.15740 0.07096 0.00000 0.00000 0.00000 4.15740 R8 4.96053 0.00821 0.00137 0.00001 0.00137 4.96190 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82662 0.00142 0.00001 -0.00001 0.00000 2.82663 R11 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R12 2.10989 0.00000 -0.00001 0.00000 -0.00001 2.10989 R13 2.10959 0.00623 0.00001 0.00000 0.00001 2.10959 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43966 0.01424 0.00024 0.00003 0.00025 3.43991 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08212 -0.00151 -0.00001 0.00000 -0.00001 2.08211 R18 2.08169 0.00000 0.00001 0.00000 0.00001 2.08170 R19 2.08167 -0.00132 0.00001 0.00000 0.00001 2.08168 R20 2.08211 0.00000 -0.00001 0.00000 -0.00001 2.08210 A1 2.06687 -0.00165 0.00001 -0.00001 0.00001 2.06688 A2 2.06445 0.00330 -0.00002 0.00001 -0.00001 2.06444 A3 2.15186 -0.00165 0.00001 0.00000 0.00001 2.15187 A4 1.81296 0.00678 -0.00001 0.00001 -0.00001 1.81295 A5 1.94294 0.00020 0.00001 0.00000 0.00001 1.94295 A6 1.81299 -0.00381 -0.00002 0.00000 -0.00001 1.81298 A7 1.85302 -0.00111 0.00001 0.00000 0.00001 1.85304 A8 2.18541 -0.00239 0.00000 -0.00001 -0.00001 2.18540 A9 1.85316 0.00057 0.00001 0.00000 0.00001 1.85317 A10 1.18393 0.01246 -0.00019 0.00001 -0.00019 1.18374 A11 2.15187 -0.00161 0.00001 0.00000 0.00001 2.15188 A12 2.06443 0.00321 -0.00002 0.00001 -0.00001 2.06442 A13 2.06689 -0.00161 0.00001 -0.00001 0.00000 2.06689 A14 1.94297 0.00025 0.00001 -0.00001 0.00001 1.94297 A15 1.81297 -0.00279 -0.00001 0.00000 -0.00001 1.81296 A16 1.81293 0.00494 -0.00001 0.00001 -0.00001 1.81292 A17 1.85320 0.00036 0.00001 0.00000 0.00000 1.85321 A18 1.85307 0.00037 0.00001 0.00000 0.00001 1.85308 A19 2.18535 -0.00291 -0.00001 0.00000 0.00000 2.18535 A20 1.94102 0.01661 -0.00074 0.00001 -0.00075 1.94027 A21 2.11971 0.00478 0.00010 0.00000 0.00010 2.11981 A22 2.12430 -0.00126 -0.00010 0.00000 -0.00010 2.12420 A23 1.98216 -0.00142 -0.00001 0.00000 -0.00001 1.98216 A24 2.12441 0.00421 -0.00009 0.00000 -0.00010 2.12431 A25 2.11969 -0.00009 0.00010 0.00000 0.00010 2.11979 A26 1.98205 -0.00327 -0.00001 0.00000 0.00000 1.98205 A27 1.40323 0.01180 0.00004 0.00002 0.00005 1.40328 A28 0.74650 0.02052 -0.00052 0.00002 -0.00052 0.74598 D1 -1.98121 -0.00257 -0.00027 0.00001 -0.00026 -1.98146 D2 0.00587 -0.00013 -0.00025 0.00001 -0.00025 0.00562 D3 1.99313 -0.00143 -0.00025 0.00001 -0.00024 1.99289 D4 1.16015 -0.00070 -0.00025 0.00000 -0.00025 1.15990 D5 -3.13596 0.00174 -0.00023 0.00000 -0.00024 -3.13619 D6 -1.14870 0.00044 -0.00023 0.00000 -0.00023 -1.14893 D7 3.14150 -0.00352 -0.00001 0.00001 0.00000 3.14150 D8 0.00013 -0.00433 -0.00002 0.00000 -0.00001 0.00012 D9 -0.00034 -0.00156 0.00001 0.00000 0.00001 -0.00033 D10 3.14148 -0.00236 0.00001 -0.00001 0.00000 3.14148 D11 -2.51639 0.00326 0.00053 0.00002 0.00055 -2.51584 D12 1.71621 0.00042 0.00052 0.00002 0.00054 1.71675 D13 -0.44867 0.00272 0.00050 0.00003 0.00052 -0.44814 D14 2.52854 -0.00128 0.00133 0.00001 0.00134 2.52988 D15 -3.13626 0.00037 -0.00022 0.00000 -0.00023 -3.13649 D16 -1.14897 -0.00060 -0.00022 -0.00001 -0.00022 -1.14919 D17 1.15979 -0.00282 -0.00024 0.00000 -0.00024 1.15955 D18 0.00554 -0.00039 -0.00023 -0.00001 -0.00024 0.00531 D19 1.99284 -0.00137 -0.00022 -0.00001 -0.00023 1.99261 D20 -1.98159 -0.00358 -0.00025 0.00000 -0.00025 -1.98183 D21 -2.70105 0.00266 -0.00059 0.00002 -0.00058 -2.70162 D22 1.53151 -0.00003 -0.00061 0.00002 -0.00059 1.53093 D23 -0.63343 0.00146 -0.00063 0.00003 -0.00060 -0.63403 D24 0.79325 0.00080 0.00140 0.00000 0.00140 0.79464 D25 0.00703 0.00511 -0.00029 -0.00001 -0.00030 0.00673 D26 2.76922 0.00717 -0.00029 0.00000 -0.00030 2.76893 D27 -2.75527 -0.00132 -0.00028 -0.00002 -0.00030 -2.75557 D28 0.00692 0.00074 -0.00029 -0.00001 -0.00029 0.00663 D29 1.60878 -0.00603 -0.00087 0.00000 -0.00086 1.60792 D30 -1.88361 -0.00019 -0.00090 0.00001 -0.00089 -1.88450 D31 -2.21358 0.01035 0.00027 0.00002 0.00028 -2.21330 D32 1.27993 0.00795 0.00026 0.00000 0.00026 1.28018 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.402041D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441381 -0.283556 -0.668338 2 6 0 -0.138294 -0.004524 -1.347667 3 1 0 -2.298467 -0.579709 -1.284829 4 1 0 0.532551 -0.819891 -0.985194 5 1 0 -0.220454 -0.138111 -2.457693 6 1 0 0.024438 1.086769 -1.176856 7 6 0 -1.502063 -0.158998 0.664566 8 1 0 -2.413734 -0.342967 1.245406 9 6 0 -0.263193 0.251946 1.395118 10 1 0 -0.443241 0.314680 2.499831 11 1 0 0.434950 -0.605780 1.241875 12 1 0 -0.083211 1.298070 1.049483 13 6 0 1.775346 0.746851 0.732224 14 6 0 1.844347 0.591847 -0.603707 15 1 0 1.676046 1.743652 1.191030 16 1 0 2.155951 -0.020792 1.424583 17 1 0 1.810670 1.453532 -1.289155 18 1 0 2.279671 -0.313773 -1.055715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495789 0.000000 3 H 1.096524 2.236322 0.000000 4 H 2.069894 1.116353 2.856945 0.000000 5 H 2.171085 1.121050 2.426676 1.788881 0.000000 6 H 2.070026 1.116503 2.860891 1.982490 1.789091 7 C 1.340086 2.435737 2.147417 2.701508 3.375124 8 H 2.147421 3.466440 2.543900 3.726074 4.308757 9 C 2.435721 2.757580 3.466425 2.729089 3.872741 10 H 3.375124 3.872741 4.308764 3.792732 4.983141 11 H 2.696917 2.719531 3.722430 2.239466 3.786169 12 H 2.701310 2.728757 3.725913 3.000806 3.792327 13 C 3.656589 2.924471 4.735422 2.636047 3.865482 14 C 3.400958 2.200000 4.358828 1.964522 2.869410 15 H 4.157544 3.576721 5.227298 3.551800 4.522270 16 H 4.170151 3.598499 5.243581 3.013472 4.553365 17 H 3.738813 2.434709 4.584659 2.625725 2.832715 18 H 3.741283 2.455081 4.591575 1.820317 2.871763 6 7 8 9 10 6 H 0.000000 7 C 2.696846 0.000000 8 H 3.722390 1.096523 0.000000 9 C 2.719322 1.495787 2.236327 0.000000 10 H 3.785878 2.171099 2.426711 1.121045 0.000000 11 H 2.980521 2.070005 2.860784 1.116504 1.789111 12 H 2.238934 2.069867 2.857049 1.116348 1.788906 13 C 2.612626 3.400963 4.358836 2.200000 2.869378 14 C 1.971172 3.656603 4.735436 2.924476 3.865466 15 H 2.960775 3.741340 4.591649 2.455095 2.871637 16 H 3.540837 3.738689 4.584530 2.434648 2.832754 17 H 1.826951 4.170309 5.243758 3.598616 4.553406 18 H 2.657493 4.157504 5.227242 3.576699 4.522290 11 12 13 14 15 11 H 0.000000 12 H 1.982460 0.000000 13 C 1.971297 1.964365 0.000000 14 C 2.612830 2.635767 1.346662 0.000000 15 H 2.657581 1.820320 1.101806 2.139172 0.000000 16 H 1.826865 2.625632 1.101588 2.141584 1.843398 17 H 3.541113 3.013334 2.141640 1.101578 2.500722 18 H 2.960943 3.551494 2.139157 1.101802 3.105676 16 17 18 16 H 0.000000 17 H 3.107608 0.000000 18 H 2.500605 1.843318 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635438 0.670048 0.002475 2 6 0 -0.318215 1.378782 0.005066 3 1 0 -2.551985 1.271964 0.004521 4 1 0 0.122607 1.128099 -0.989457 5 1 0 -0.454055 2.491529 0.014841 6 1 0 0.127909 1.111144 0.992953 7 6 0 -1.635460 -0.670028 -0.002501 8 1 0 -2.552022 -1.271919 -0.004623 9 6 0 -0.318250 -1.378780 -0.005012 10 1 0 -0.454074 -2.491526 -0.014485 11 1 0 0.127796 -1.111358 -0.992994 12 1 0 0.122652 -1.127780 0.989392 13 6 0 1.765466 -0.673226 0.013034 14 6 0 1.765484 0.673183 -0.013058 15 1 0 1.939609 -1.230197 0.947611 16 1 0 1.945145 -1.269924 -0.895351 17 1 0 1.945318 1.269970 0.895226 18 1 0 1.939582 1.230128 -0.947653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9646062 2.8459713 1.9100456 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231127999 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281392500 A.U. after 8 cycles Convg = 0.3374D-08 -V/T = 1.0053 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 -0.000000355 -0.000000447 -0.000001120 2 6 -0.075365226 -0.022668590 -0.028283168 3 1 -0.000000089 0.000000136 -0.000000055 4 1 0.000000550 -0.000001843 0.000009481 5 1 -0.000000124 0.000000114 -0.000000153 6 1 -0.000000560 -0.000000098 -0.000000267 7 6 -0.000000855 -0.000000477 0.000000210 8 1 -0.000000220 -0.000000005 -0.000000018 9 6 -0.077487070 -0.018815757 0.025196063 10 1 0.000000027 0.000000072 -0.000000021 11 1 -0.000000041 0.000000018 -0.000000054 12 1 -0.000004332 0.000008579 -0.000003270 13 6 0.077490049 0.018815429 -0.025194397 14 6 0.075372707 0.022659211 0.028272313 15 1 0.000003124 -0.000006894 0.000001176 16 1 0.000000177 0.000000193 0.000000037 17 1 -0.000007522 0.000010467 0.000002795 18 1 -0.000000239 -0.000000108 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.077490049 RMS 0.022760482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070965387 RMS 0.012069949 Search for a local minimum. Step number 45 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -4.41D-08 DEPred=-4.40D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.35D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00273 0.00459 0.00677 0.01358 0.01640 Eigenvalues --- 0.01709 0.02343 0.02599 0.02670 0.03285 Eigenvalues --- 0.03645 0.04563 0.05678 0.07155 0.07452 Eigenvalues --- 0.07611 0.08644 0.09896 0.10561 0.11256 Eigenvalues --- 0.12811 0.14379 0.14748 0.15098 0.15585 Eigenvalues --- 0.15993 0.16113 0.16435 0.18939 0.21865 Eigenvalues --- 0.29743 0.30329 0.31443 0.32177 0.32981 Eigenvalues --- 0.36367 0.37199 0.37655 0.39244 0.39551 Eigenvalues --- 0.40032 0.45400 0.47972 0.49176 0.63545 Eigenvalues --- 0.825041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.68557444D-04. DidBck=F Rises=F RFO-DIIS coefs: -1.72452 3.04145 1.89291 -1.31655 -0.89330 Iteration 1 RMS(Cart)= 0.00064232 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000417 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82663 0.00151 0.00001 0.00000 0.00000 2.82664 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53240 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10960 0.00510 0.00001 0.00000 0.00001 2.10961 R5 2.11848 0.00000 0.00000 0.00000 0.00000 2.11847 R6 2.10988 0.00000 -0.00001 0.00000 -0.00001 2.10988 R7 4.15740 0.07097 0.00000 0.00000 0.00000 4.15740 R8 4.96190 0.00821 0.00129 0.00001 0.00129 4.96320 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82663 0.00142 0.00001 -0.00001 0.00000 2.82663 R11 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R12 2.10989 0.00000 0.00000 0.00000 -0.00001 2.10988 R13 2.10959 0.00622 0.00001 0.00000 0.00001 2.10960 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.43991 0.01424 0.00022 0.00003 0.00023 3.44014 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08211 -0.00150 -0.00001 0.00000 -0.00001 2.08210 R18 2.08170 0.00000 0.00001 0.00000 0.00001 2.08171 R19 2.08168 -0.00132 0.00001 0.00000 0.00001 2.08169 R20 2.08210 0.00000 -0.00001 0.00000 -0.00001 2.08209 A1 2.06688 -0.00165 0.00001 -0.00001 0.00001 2.06689 A2 2.06444 0.00330 -0.00002 0.00001 -0.00001 2.06442 A3 2.15187 -0.00165 0.00001 0.00000 0.00001 2.15188 A4 1.81295 0.00678 -0.00002 0.00001 -0.00001 1.81294 A5 1.94295 0.00020 0.00001 0.00000 0.00001 1.94296 A6 1.81298 -0.00381 -0.00002 0.00000 -0.00001 1.81297 A7 1.85304 -0.00111 0.00002 0.00000 0.00001 1.85305 A8 2.18540 -0.00239 0.00000 -0.00001 -0.00001 2.18539 A9 1.85317 0.00057 0.00001 0.00000 0.00001 1.85318 A10 1.18374 0.01245 -0.00018 0.00001 -0.00018 1.18356 A11 2.15188 -0.00161 0.00001 0.00000 0.00001 2.15188 A12 2.06442 0.00321 -0.00002 0.00001 -0.00002 2.06440 A13 2.06689 -0.00161 0.00001 -0.00001 0.00001 2.06690 A14 1.94297 0.00025 0.00002 -0.00001 0.00001 1.94298 A15 1.81296 -0.00279 -0.00001 0.00000 -0.00001 1.81294 A16 1.81292 0.00493 -0.00001 0.00001 -0.00001 1.81291 A17 1.85321 0.00036 0.00001 0.00000 0.00001 1.85321 A18 1.85308 0.00037 0.00001 0.00000 0.00001 1.85310 A19 2.18535 -0.00291 -0.00001 0.00000 0.00000 2.18534 A20 1.94027 0.01662 -0.00069 0.00001 -0.00070 1.93957 A21 2.11981 0.00477 0.00010 0.00000 0.00010 2.11990 A22 2.12420 -0.00126 -0.00009 0.00000 -0.00009 2.12412 A23 1.98216 -0.00141 -0.00001 0.00000 -0.00001 1.98215 A24 2.12431 0.00421 -0.00009 0.00000 -0.00009 2.12422 A25 2.11979 -0.00009 0.00009 0.00000 0.00009 2.11988 A26 1.98205 -0.00327 -0.00001 0.00000 0.00000 1.98204 A27 1.40328 0.01180 0.00005 0.00002 0.00004 1.40332 A28 0.74598 0.02052 -0.00049 0.00002 -0.00049 0.74549 D1 -1.98146 -0.00257 -0.00026 0.00001 -0.00025 -1.98171 D2 0.00562 -0.00013 -0.00025 0.00001 -0.00023 0.00539 D3 1.99289 -0.00143 -0.00024 0.00001 -0.00023 1.99266 D4 1.15990 -0.00070 -0.00024 0.00000 -0.00024 1.15966 D5 -3.13619 0.00173 -0.00023 0.00000 -0.00022 -3.13642 D6 -1.14893 0.00044 -0.00022 0.00000 -0.00022 -1.14915 D7 3.14150 -0.00352 -0.00001 0.00001 0.00000 3.14150 D8 0.00012 -0.00433 -0.00001 0.00000 0.00000 0.00012 D9 -0.00033 -0.00156 0.00002 -0.00001 0.00001 -0.00032 D10 3.14148 -0.00236 0.00001 -0.00001 0.00001 3.14148 D11 -2.51584 0.00326 0.00049 0.00002 0.00051 -2.51532 D12 1.71675 0.00042 0.00048 0.00002 0.00050 1.71725 D13 -0.44814 0.00272 0.00045 0.00003 0.00048 -0.44767 D14 2.52988 -0.00129 0.00125 0.00001 0.00126 2.53114 D15 -3.13649 0.00037 -0.00021 0.00000 -0.00021 -3.13670 D16 -1.14919 -0.00060 -0.00019 -0.00001 -0.00020 -1.14939 D17 1.15955 -0.00282 -0.00022 0.00000 -0.00022 1.15933 D18 0.00531 -0.00039 -0.00021 -0.00001 -0.00022 0.00509 D19 1.99261 -0.00137 -0.00020 -0.00001 -0.00021 1.99240 D20 -1.98183 -0.00358 -0.00023 0.00000 -0.00023 -1.98206 D21 -2.70162 0.00266 -0.00058 0.00002 -0.00056 -2.70218 D22 1.53093 -0.00003 -0.00059 0.00002 -0.00057 1.53036 D23 -0.63403 0.00146 -0.00062 0.00003 -0.00058 -0.63461 D24 0.79464 0.00081 0.00132 0.00000 0.00131 0.79596 D25 0.00673 0.00512 -0.00027 -0.00001 -0.00028 0.00645 D26 2.76893 0.00717 -0.00028 0.00000 -0.00027 2.76865 D27 -2.75557 -0.00131 -0.00026 -0.00002 -0.00028 -2.75584 D28 0.00663 0.00074 -0.00027 -0.00001 -0.00028 0.00635 D29 1.60792 -0.00602 -0.00081 0.00000 -0.00082 1.60710 D30 -1.88450 -0.00018 -0.00084 0.00001 -0.00083 -1.88533 D31 -2.21330 0.01034 0.00025 0.00002 0.00027 -2.21304 D32 1.28018 0.00795 0.00024 0.00000 0.00024 1.28042 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001979 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-2.921699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441357 -0.283709 -0.668323 2 6 0 -0.138214 -0.004837 -1.347616 3 1 0 -2.298405 -0.579984 -1.284808 4 1 0 0.532667 -0.819986 -0.984704 5 1 0 -0.220220 -0.138895 -2.457595 6 1 0 0.024383 1.086540 -1.177229 7 6 0 -1.502121 -0.158847 0.664550 8 1 0 -2.413824 -0.342678 1.245383 9 6 0 -0.263278 0.252247 1.395066 10 1 0 -0.443424 0.315452 2.499735 11 1 0 0.434771 -0.605624 1.242232 12 1 0 -0.083138 1.298210 1.049010 13 6 0 1.775482 0.746392 0.732285 14 6 0 1.844233 0.592318 -0.603767 15 1 0 1.676379 1.742834 1.191900 16 1 0 2.156143 -0.021839 1.423965 17 1 0 1.810271 1.454534 -1.288541 18 1 0 2.279582 -0.312881 -1.056580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495791 0.000000 3 H 1.096524 2.236329 0.000000 4 H 2.069894 1.116358 2.857032 0.000000 5 H 2.171092 1.121048 2.426694 1.788892 0.000000 6 H 2.070015 1.116500 2.860807 1.982488 1.789094 7 C 1.340087 2.435730 2.147422 2.701390 3.375124 8 H 2.147426 3.466437 2.543915 3.725979 4.308767 9 C 2.435712 2.757543 3.466421 2.728831 3.872705 10 H 3.375123 3.872706 4.308773 3.792530 4.983109 11 H 2.696981 2.719664 3.722478 2.239370 3.786234 12 H 2.701196 2.728513 3.725819 3.000326 3.792142 13 C 3.656619 2.924477 4.735450 2.635560 3.865474 14 C 3.400984 2.200000 4.358848 1.964669 2.869376 15 H 4.157834 3.577184 5.227665 3.551581 4.522920 16 H 4.169923 3.598059 5.243280 3.012375 4.552727 17 H 3.738882 2.435127 4.584811 2.626410 2.833478 18 H 3.741255 2.454655 4.591449 1.820450 2.870911 6 7 8 9 10 6 H 0.000000 7 C 2.696916 0.000000 8 H 3.722441 1.096523 0.000000 9 C 2.719467 1.495789 2.236333 0.000000 10 H 3.785959 2.171106 2.426728 1.121044 0.000000 11 H 2.980877 2.069994 2.860707 1.116501 1.789112 12 H 2.238863 2.069864 2.857127 1.116353 1.788916 13 C 2.613100 3.400989 4.358856 2.200000 2.869343 14 C 1.971032 3.656633 4.735464 2.924480 3.865456 15 H 2.961856 3.741304 4.591512 2.454668 2.870786 16 H 3.541062 3.738768 4.584695 2.435069 2.833513 17 H 1.826802 4.170073 5.243445 3.598173 4.552766 18 H 2.656851 4.157800 5.227618 3.577161 4.522935 11 12 13 14 15 11 H 0.000000 12 H 1.982460 0.000000 13 C 1.971167 1.964506 0.000000 14 C 2.613304 2.635282 1.346662 0.000000 15 H 2.656949 1.820442 1.101800 2.139224 0.000000 16 H 1.826733 2.626309 1.101592 2.141535 1.843393 17 H 3.541336 3.012238 2.141591 1.101583 2.500726 18 H 2.962020 3.551277 2.139209 1.101797 3.105717 16 17 18 16 H 0.000000 17 H 3.107570 0.000000 18 H 2.500609 1.843316 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635453 0.670049 0.002375 2 6 0 -0.318218 1.378765 0.004852 3 1 0 -2.551995 1.271971 0.004342 4 1 0 0.122705 1.127707 -0.989538 5 1 0 -0.454032 2.491516 0.014222 6 1 0 0.127790 1.111453 0.992877 7 6 0 -1.635475 -0.670030 -0.002396 8 1 0 -2.552031 -1.271930 -0.004424 9 6 0 -0.318251 -1.378761 -0.004808 10 1 0 -0.454048 -2.491513 -0.013891 11 1 0 0.127673 -1.111655 -0.992927 12 1 0 0.122753 -1.127401 0.989464 13 6 0 1.765480 -0.673236 0.012496 14 6 0 1.765497 0.673194 -0.012515 15 1 0 1.939735 -1.231045 0.946545 16 1 0 1.945048 -1.269125 -0.896446 17 1 0 1.945209 1.269171 0.896330 18 1 0 1.939715 1.230976 -0.946582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9646888 2.8459380 1.9100353 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231501693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281363242 A.U. after 8 cycles Convg = 0.4253D-08 -V/T = 1.0053 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 -0.000000144 -0.000000657 -0.000000621 2 6 -0.075357346 -0.022698588 -0.028278309 3 1 0.000000020 0.000000132 0.000000002 4 1 0.000000170 -0.000001219 0.000008845 5 1 -0.000000224 0.000000097 -0.000000181 6 1 -0.000000505 0.000000051 -0.000000595 7 6 -0.000000929 -0.000000398 -0.000000683 8 1 -0.000000131 -0.000000012 -0.000000114 9 6 -0.077494799 -0.018786043 0.025192004 10 1 -0.000000118 0.000000102 -0.000000073 11 1 0.000000739 0.000000179 0.000000108 12 1 -0.000004553 0.000007724 -0.000002741 13 6 0.077497738 0.018785702 -0.025189754 14 6 0.075364620 0.022689158 0.028267421 15 1 0.000003117 -0.000005909 0.000001188 16 1 -0.000000108 -0.000000076 0.000000034 17 1 -0.000007238 0.000010127 0.000003017 18 1 -0.000000309 -0.000000371 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.077497738 RMS 0.022760269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070972910 RMS 0.012070204 Search for a local minimum. Step number 46 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -2.93D-08 DEPred=-2.92D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.15D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00274 0.00458 0.00676 0.01358 0.01642 Eigenvalues --- 0.01697 0.02344 0.02594 0.02672 0.03283 Eigenvalues --- 0.03655 0.04567 0.05679 0.07152 0.07435 Eigenvalues --- 0.07611 0.08652 0.09897 0.10561 0.11257 Eigenvalues --- 0.12801 0.14373 0.14749 0.15082 0.15563 Eigenvalues --- 0.15993 0.16112 0.16437 0.18930 0.21853 Eigenvalues --- 0.29750 0.30340 0.31448 0.32174 0.32978 Eigenvalues --- 0.36371 0.37199 0.37645 0.39250 0.39544 Eigenvalues --- 0.40047 0.45446 0.47953 0.49178 0.63591 Eigenvalues --- 0.825241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.68572702D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60496 -3.35704 3.33334 1.75770 -2.33896 Iteration 1 RMS(Cart)= 0.00061982 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82664 0.00151 0.00001 0.00000 0.00000 2.82664 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53240 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10961 0.00510 0.00001 0.00000 0.00001 2.10962 R5 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R6 2.10988 0.00000 -0.00001 0.00000 -0.00001 2.10987 R7 4.15740 0.07097 0.00000 0.00000 0.00000 4.15740 R8 4.96320 0.00821 0.00123 0.00001 0.00123 4.96443 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82663 0.00142 0.00001 -0.00001 0.00000 2.82663 R11 2.11847 0.00000 0.00000 0.00000 0.00000 2.11846 R12 2.10988 0.00000 0.00000 0.00000 -0.00001 2.10988 R13 2.10960 0.00622 0.00001 0.00000 0.00001 2.10961 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.44014 0.01423 0.00022 0.00003 0.00023 3.44037 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08210 -0.00150 -0.00001 0.00000 -0.00001 2.08209 R18 2.08171 0.00000 0.00001 0.00000 0.00001 2.08171 R19 2.08169 -0.00132 0.00001 0.00000 0.00001 2.08170 R20 2.08209 0.00000 -0.00001 0.00000 -0.00001 2.08209 A1 2.06689 -0.00165 0.00001 -0.00001 0.00000 2.06689 A2 2.06442 0.00331 -0.00001 0.00001 -0.00001 2.06442 A3 2.15188 -0.00165 0.00001 0.00000 0.00000 2.15188 A4 1.81294 0.00677 -0.00002 0.00001 -0.00001 1.81294 A5 1.94296 0.00020 0.00001 0.00000 0.00001 1.94296 A6 1.81297 -0.00380 -0.00001 0.00001 -0.00001 1.81296 A7 1.85305 -0.00111 0.00001 0.00000 0.00001 1.85306 A8 2.18539 -0.00239 0.00000 -0.00001 -0.00001 2.18539 A9 1.85318 0.00057 0.00001 0.00000 0.00000 1.85318 A10 1.18356 0.01245 -0.00017 0.00001 -0.00017 1.18339 A11 2.15188 -0.00161 0.00000 0.00000 0.00000 2.15189 A12 2.06440 0.00322 -0.00001 0.00001 -0.00001 2.06440 A13 2.06690 -0.00161 0.00001 -0.00001 0.00000 2.06690 A14 1.94298 0.00025 0.00001 -0.00001 0.00000 1.94299 A15 1.81294 -0.00279 -0.00001 0.00000 -0.00001 1.81294 A16 1.81291 0.00493 -0.00001 0.00001 -0.00001 1.81291 A17 1.85321 0.00036 0.00001 0.00000 0.00000 1.85321 A18 1.85310 0.00037 0.00001 0.00000 0.00001 1.85310 A19 2.18534 -0.00291 -0.00001 0.00000 0.00000 2.18534 A20 1.93957 0.01663 -0.00067 0.00001 -0.00068 1.93889 A21 2.11990 0.00476 0.00009 0.00000 0.00009 2.11999 A22 2.12412 -0.00126 -0.00008 0.00000 -0.00009 2.12403 A23 1.98215 -0.00141 -0.00001 0.00000 0.00000 1.98215 A24 2.12422 0.00420 -0.00009 0.00000 -0.00009 2.12413 A25 2.11988 -0.00009 0.00009 0.00000 0.00009 2.11997 A26 1.98204 -0.00327 0.00000 0.00000 0.00000 1.98204 A27 1.40332 0.01180 0.00005 0.00002 0.00004 1.40337 A28 0.74549 0.02053 -0.00047 0.00002 -0.00047 0.74503 D1 -1.98171 -0.00256 -0.00025 0.00001 -0.00024 -1.98195 D2 0.00539 -0.00013 -0.00024 0.00001 -0.00023 0.00516 D3 1.99266 -0.00143 -0.00023 0.00001 -0.00022 1.99244 D4 1.15966 -0.00070 -0.00023 0.00000 -0.00023 1.15943 D5 -3.13642 0.00173 -0.00022 0.00000 -0.00022 -3.13664 D6 -1.14915 0.00044 -0.00021 0.00000 -0.00021 -1.14936 D7 3.14150 -0.00352 0.00000 0.00001 0.00000 3.14151 D8 0.00012 -0.00432 -0.00001 0.00000 0.00000 0.00011 D9 -0.00032 -0.00156 0.00002 -0.00001 0.00001 -0.00030 D10 3.14148 -0.00236 0.00001 -0.00001 0.00001 3.14149 D11 -2.51532 0.00326 0.00049 0.00002 0.00050 -2.51482 D12 1.71725 0.00042 0.00048 0.00002 0.00049 1.71774 D13 -0.44767 0.00272 0.00045 0.00003 0.00048 -0.44719 D14 2.53114 -0.00130 0.00121 0.00001 0.00122 2.53236 D15 -3.13670 0.00037 -0.00020 0.00000 -0.00020 -3.13690 D16 -1.14939 -0.00060 -0.00019 -0.00001 -0.00020 -1.14960 D17 1.15933 -0.00282 -0.00021 0.00000 -0.00021 1.15912 D18 0.00509 -0.00039 -0.00021 -0.00001 -0.00021 0.00488 D19 1.99240 -0.00137 -0.00020 -0.00001 -0.00021 1.99219 D20 -1.98206 -0.00358 -0.00022 -0.00001 -0.00022 -1.98228 D21 -2.70218 0.00265 -0.00053 0.00002 -0.00051 -2.70269 D22 1.53036 -0.00003 -0.00054 0.00002 -0.00052 1.52984 D23 -0.63461 0.00146 -0.00056 0.00003 -0.00053 -0.63514 D24 0.79596 0.00082 0.00125 0.00000 0.00125 0.79721 D25 0.00645 0.00512 -0.00026 -0.00001 -0.00027 0.00618 D26 2.76865 0.00716 -0.00027 0.00000 -0.00027 2.76838 D27 -2.75584 -0.00130 -0.00025 -0.00002 -0.00027 -2.75611 D28 0.00635 0.00074 -0.00026 -0.00001 -0.00026 0.00609 D29 1.60710 -0.00601 -0.00078 0.00000 -0.00078 1.60632 D30 -1.88533 -0.00017 -0.00081 0.00001 -0.00080 -1.88613 D31 -2.21304 0.01033 0.00024 0.00002 0.00025 -2.21278 D32 1.28042 0.00795 0.00023 0.00000 0.00023 1.28065 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.973001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441328 -0.283856 -0.668309 2 6 0 -0.138137 -0.005135 -1.347576 3 1 0 -2.298339 -0.580255 -1.284784 4 1 0 0.532780 -0.820071 -0.984244 5 1 0 -0.220005 -0.139651 -2.457508 6 1 0 0.024331 1.086323 -1.177608 7 6 0 -1.502170 -0.158703 0.664534 8 1 0 -2.413904 -0.342405 1.245357 9 6 0 -0.263361 0.252543 1.395025 10 1 0 -0.443615 0.316199 2.499649 11 1 0 0.434606 -0.605463 1.242595 12 1 0 -0.083071 1.298351 1.048569 13 6 0 1.775611 0.745945 0.732342 14 6 0 1.844121 0.592768 -0.603825 15 1 0 1.676704 1.742041 1.192736 16 1 0 2.156326 -0.022855 1.423368 17 1 0 1.809887 1.455498 -1.287944 18 1 0 2.279494 -0.312026 -1.057414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495792 0.000000 3 H 1.096523 2.236332 0.000000 4 H 2.069890 1.116361 2.857110 0.000000 5 H 2.171096 1.121047 2.426703 1.788901 0.000000 6 H 2.070008 1.116497 2.860728 1.982486 1.789094 7 C 1.340088 2.435725 2.147425 2.701278 3.375124 8 H 2.147429 3.466434 2.543923 3.725887 4.308772 9 C 2.435709 2.757524 3.466420 2.728601 3.872687 10 H 3.375123 3.872687 4.308778 3.792356 4.983092 11 H 2.697057 2.719819 3.722536 2.239310 3.786326 12 H 2.701094 2.728299 3.725736 2.999885 3.791988 13 C 3.656639 2.924485 4.735470 2.635091 3.865476 14 C 3.401000 2.200000 4.358861 1.964802 2.869354 15 H 4.158109 3.577633 5.228015 3.551370 4.523556 16 H 4.169694 3.597639 5.242979 3.011320 4.552119 17 H 3.738943 2.435529 4.584956 2.627061 2.834227 18 H 3.741218 2.454244 4.591318 1.820569 2.870099 6 7 8 9 10 6 H 0.000000 7 C 2.696995 0.000000 8 H 3.722501 1.096522 0.000000 9 C 2.719632 1.495790 2.236336 0.000000 10 H 3.786064 2.171110 2.426736 1.121043 0.000000 11 H 2.981250 2.069989 2.860633 1.116498 1.789111 12 H 2.238829 2.069863 2.857200 1.116356 1.788924 13 C 2.613570 3.401005 4.358868 2.200000 2.869323 14 C 1.970903 3.656653 4.735483 2.924489 3.865459 15 H 2.962910 3.741266 4.591379 2.454257 2.869982 16 H 3.541293 3.738834 4.584845 2.435474 2.834260 17 H 1.826656 4.169837 5.243137 3.597747 4.552157 18 H 2.656235 4.158076 5.227969 3.577612 4.523570 11 12 13 14 15 11 H 0.000000 12 H 1.982459 0.000000 13 C 1.971029 1.964650 0.000000 14 C 2.613763 2.634828 1.346663 0.000000 15 H 2.656326 1.820564 1.101796 2.139273 0.000000 16 H 1.826590 2.626967 1.101596 2.141489 1.843390 17 H 3.541551 3.011192 2.141541 1.101587 2.500724 18 H 2.963066 3.551083 2.139259 1.101792 3.105757 16 17 18 16 H 0.000000 17 H 3.107533 0.000000 18 H 2.500614 1.843317 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635462 0.670049 0.002276 2 6 0 -0.318221 1.378755 0.004650 3 1 0 -2.552002 1.271974 0.004161 4 1 0 0.122802 1.127341 -0.989608 5 1 0 -0.454020 2.491511 0.013627 6 1 0 0.127676 1.111770 0.992810 7 6 0 -1.635483 -0.670031 -0.002297 8 1 0 -2.552036 -1.271935 -0.004241 9 6 0 -0.318253 -1.378753 -0.004607 10 1 0 -0.454036 -2.491508 -0.013312 11 1 0 0.127566 -1.111961 -0.992856 12 1 0 0.122847 -1.127051 0.989540 13 6 0 1.765490 -0.673245 0.011975 14 6 0 1.765506 0.673204 -0.011993 15 1 0 1.939858 -1.231859 0.945517 16 1 0 1.944949 -1.268353 -0.897505 17 1 0 1.945102 1.268396 0.897394 18 1 0 1.939838 1.231794 -0.945552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9647320 2.8459174 1.9100256 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6231370460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281323471 A.U. after 8 cycles Convg = 0.2885D-08 -V/T = 1.0053 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 -0.000000270 -0.000000658 -0.000000594 2 6 -0.075349726 -0.022726797 -0.028274328 3 1 -0.000000019 0.000000120 -0.000000006 4 1 0.000000290 -0.000001308 0.000008478 5 1 -0.000000190 0.000000101 -0.000000178 6 1 -0.000000553 -0.000000009 -0.000000506 7 6 -0.000000886 -0.000000358 -0.000000497 8 1 -0.000000167 -0.000000018 -0.000000081 9 6 -0.077502653 -0.018757745 0.025188074 10 1 -0.000000093 0.000000088 -0.000000081 11 1 0.000000527 0.000000163 0.000000092 12 1 -0.000004153 0.000007527 -0.000002676 13 6 0.077505400 0.018757489 -0.025186144 14 6 0.075356642 0.022717930 0.028264063 15 1 0.000002949 -0.000005876 0.000001071 16 1 -0.000000030 -0.000000038 -0.000000002 17 1 -0.000006814 0.000009659 0.000002860 18 1 -0.000000254 -0.000000270 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.077505400 RMS 0.022760157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070980151 RMS 0.012070550 Search for a local minimum. Step number 47 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -3.98D-08 DEPred=-3.97D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.02D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00456 0.00673 0.01357 0.01642 Eigenvalues --- 0.01694 0.02341 0.02596 0.02675 0.03283 Eigenvalues --- 0.03663 0.04568 0.05680 0.07153 0.07426 Eigenvalues --- 0.07611 0.08647 0.09900 0.10564 0.11258 Eigenvalues --- 0.12801 0.14369 0.14756 0.15074 0.15545 Eigenvalues --- 0.15993 0.16112 0.16438 0.18925 0.21840 Eigenvalues --- 0.29750 0.30335 0.31448 0.32170 0.32977 Eigenvalues --- 0.36370 0.37201 0.37652 0.39245 0.39536 Eigenvalues --- 0.40064 0.45488 0.47941 0.49180 0.63594 Eigenvalues --- 0.825141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.68593537D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13778 -2.10674 2.46614 -2.20760 0.71042 Iteration 1 RMS(Cart)= 0.00060669 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82664 0.00151 0.00000 0.00000 0.00000 2.82664 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53240 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10962 0.00509 0.00001 0.00000 0.00001 2.10962 R5 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R6 2.10987 0.00000 -0.00001 0.00000 0.00000 2.10987 R7 4.15740 0.07098 0.00000 0.00000 0.00000 4.15740 R8 4.96443 0.00820 0.00120 0.00000 0.00119 4.96562 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R10 2.82663 0.00142 0.00001 0.00000 0.00000 2.82664 R11 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 R12 2.10988 0.00000 0.00000 0.00000 0.00000 2.10987 R13 2.10961 0.00622 0.00001 0.00000 0.00001 2.10961 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.44037 0.01423 0.00022 0.00002 0.00023 3.44059 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08209 -0.00149 -0.00001 0.00000 -0.00001 2.08208 R18 2.08171 0.00000 0.00001 0.00000 0.00001 2.08172 R19 2.08170 -0.00133 0.00001 0.00000 0.00001 2.08171 R20 2.08209 0.00000 -0.00001 0.00000 -0.00001 2.08208 A1 2.06689 -0.00165 0.00001 0.00000 0.00000 2.06689 A2 2.06442 0.00331 -0.00001 0.00001 -0.00001 2.06441 A3 2.15188 -0.00166 0.00001 -0.00001 0.00000 2.15188 A4 1.81294 0.00677 -0.00001 0.00000 -0.00001 1.81293 A5 1.94296 0.00020 0.00001 0.00000 0.00000 1.94297 A6 1.81296 -0.00380 -0.00001 0.00000 -0.00001 1.81296 A7 1.85306 -0.00111 0.00001 0.00000 0.00001 1.85307 A8 2.18539 -0.00239 -0.00001 0.00000 0.00000 2.18538 A9 1.85318 0.00057 0.00001 0.00000 0.00000 1.85319 A10 1.18339 0.01244 -0.00016 0.00002 -0.00016 1.18323 A11 2.15189 -0.00161 0.00001 -0.00001 0.00000 2.15189 A12 2.06440 0.00322 -0.00001 0.00001 0.00000 2.06439 A13 2.06690 -0.00161 0.00000 0.00000 0.00000 2.06690 A14 1.94299 0.00025 0.00001 -0.00001 0.00000 1.94299 A15 1.81294 -0.00279 -0.00001 0.00000 0.00000 1.81294 A16 1.81291 0.00493 0.00000 0.00001 0.00000 1.81290 A17 1.85321 0.00036 0.00000 0.00000 0.00000 1.85322 A18 1.85310 0.00037 0.00001 0.00000 0.00001 1.85311 A19 2.18534 -0.00291 -0.00001 0.00000 0.00000 2.18534 A20 1.93889 0.01663 -0.00065 0.00000 -0.00066 1.93823 A21 2.11999 0.00476 0.00009 0.00000 0.00009 2.12008 A22 2.12403 -0.00126 -0.00009 0.00000 -0.00009 2.12394 A23 1.98215 -0.00141 -0.00001 0.00000 0.00000 1.98215 A24 2.12413 0.00420 -0.00008 0.00000 -0.00009 2.12404 A25 2.11997 -0.00009 0.00009 0.00000 0.00009 2.12006 A26 1.98204 -0.00326 0.00000 0.00000 0.00000 1.98205 A27 1.40337 0.01180 0.00004 0.00002 0.00004 1.40341 A28 0.74503 0.02054 -0.00045 0.00002 -0.00046 0.74457 D1 -1.98195 -0.00256 -0.00023 0.00000 -0.00023 -1.98218 D2 0.00516 -0.00013 -0.00022 0.00000 -0.00022 0.00494 D3 1.99244 -0.00142 -0.00021 -0.00001 -0.00022 1.99222 D4 1.15943 -0.00070 -0.00021 -0.00001 -0.00022 1.15922 D5 -3.13664 0.00173 -0.00020 -0.00001 -0.00021 -3.13685 D6 -1.14936 0.00044 -0.00019 -0.00001 -0.00021 -1.14957 D7 3.14151 -0.00352 -0.00001 0.00000 0.00000 3.14151 D8 0.00011 -0.00432 -0.00002 0.00000 -0.00001 0.00011 D9 -0.00030 -0.00156 0.00001 0.00000 0.00001 -0.00029 D10 3.14149 -0.00236 0.00000 0.00000 0.00000 3.14149 D11 -2.51482 0.00325 0.00047 0.00002 0.00049 -2.51433 D12 1.71774 0.00042 0.00047 0.00002 0.00049 1.71823 D13 -0.44719 0.00272 0.00045 0.00003 0.00047 -0.44671 D14 2.53236 -0.00131 0.00117 0.00001 0.00118 2.53354 D15 -3.13690 0.00037 -0.00020 -0.00001 -0.00020 -3.13711 D16 -1.14960 -0.00060 -0.00019 -0.00001 -0.00020 -1.14980 D17 1.15912 -0.00281 -0.00021 -0.00001 -0.00021 1.15891 D18 0.00488 -0.00039 -0.00021 -0.00001 -0.00021 0.00467 D19 1.99219 -0.00136 -0.00020 -0.00001 -0.00021 1.99197 D20 -1.98228 -0.00358 -0.00022 -0.00001 -0.00022 -1.98250 D21 -2.70269 0.00265 -0.00050 0.00002 -0.00049 -2.70318 D22 1.52984 -0.00003 -0.00051 0.00002 -0.00049 1.52935 D23 -0.63514 0.00146 -0.00052 0.00003 -0.00050 -0.63564 D24 0.79721 0.00082 0.00122 0.00000 0.00122 0.79842 D25 0.00618 0.00512 -0.00026 0.00001 -0.00026 0.00592 D26 2.76838 0.00716 -0.00026 0.00000 -0.00027 2.76812 D27 -2.75611 -0.00130 -0.00025 0.00000 -0.00026 -2.75637 D28 0.00609 0.00074 -0.00025 -0.00001 -0.00026 0.00583 D29 1.60632 -0.00600 -0.00075 -0.00001 -0.00076 1.60557 D30 -1.88613 -0.00016 -0.00078 0.00000 -0.00078 -1.88691 D31 -2.21278 0.01033 0.00025 0.00001 0.00024 -2.21254 D32 1.28065 0.00794 0.00022 0.00001 0.00023 1.28088 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-4.219081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441298 -0.284003 -0.668295 2 6 0 -0.138064 -0.005422 -1.347540 3 1 0 -2.298274 -0.580529 -1.284758 4 1 0 0.532894 -0.820149 -0.983803 5 1 0 -0.219800 -0.140386 -2.457427 6 1 0 0.024274 1.086117 -1.177984 7 6 0 -1.502216 -0.158563 0.664518 8 1 0 -2.413981 -0.342144 1.245330 9 6 0 -0.263443 0.252836 1.394987 10 1 0 -0.443810 0.316937 2.499566 11 1 0 0.434448 -0.605300 1.242962 12 1 0 -0.083003 1.298492 1.048141 13 6 0 1.775737 0.745503 0.732399 14 6 0 1.844010 0.593204 -0.603881 15 1 0 1.677025 1.741262 1.193554 16 1 0 2.156506 -0.023854 1.422781 17 1 0 1.809516 1.456439 -1.287357 18 1 0 2.279407 -0.311193 -1.058229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495794 0.000000 3 H 1.096523 2.236335 0.000000 4 H 2.069887 1.116364 2.857184 0.000000 5 H 2.171100 1.121046 2.426712 1.788908 0.000000 6 H 2.070003 1.116495 2.860653 1.982485 1.789093 7 C 1.340088 2.435721 2.147426 2.701172 3.375124 8 H 2.147429 3.466432 2.543926 3.725801 4.308775 9 C 2.435707 2.757512 3.466420 2.728387 3.872676 10 H 3.375123 3.872676 4.308780 3.792199 4.983082 11 H 2.697139 2.719986 3.722600 2.239271 3.786432 12 H 2.701001 2.728097 3.725662 2.999461 3.791845 13 C 3.656657 2.924495 4.735488 2.634630 3.865483 14 C 3.401013 2.200000 4.358871 1.964926 2.869338 15 H 4.158379 3.578074 5.228359 3.551161 4.524180 16 H 4.169468 3.597230 5.242682 3.010290 4.551529 17 H 3.739006 2.435925 4.585104 2.627691 2.834967 18 H 3.741181 2.453846 4.591189 1.820682 2.869315 6 7 8 9 10 6 H 0.000000 7 C 2.697074 0.000000 8 H 3.722562 1.096522 0.000000 9 C 2.719801 1.495792 2.236339 0.000000 10 H 3.786174 2.171112 2.426741 1.121042 0.000000 11 H 2.981630 2.069986 2.860560 1.116495 1.789109 12 H 2.238804 2.069865 2.857276 1.116359 1.788929 13 C 2.614040 3.401018 4.358878 2.200000 2.869310 14 C 1.970786 3.656668 4.735499 2.924498 3.865466 15 H 2.963949 3.741229 4.591252 2.453855 2.869201 16 H 3.541529 3.738898 4.584991 2.435874 2.835003 17 H 1.826525 4.169606 5.242837 3.597331 4.551564 18 H 2.655643 4.158344 5.228310 3.578056 4.524197 11 12 13 14 15 11 H 0.000000 12 H 1.982457 0.000000 13 C 1.970889 1.964792 0.000000 14 C 2.614213 2.634386 1.346663 0.000000 15 H 2.655710 1.820684 1.101791 2.139321 0.000000 16 H 1.826443 2.627613 1.101600 2.141442 1.843389 17 H 3.541764 3.010171 2.141491 1.101591 2.500719 18 H 2.964093 3.550896 2.139308 1.101788 3.105795 16 17 18 16 H 0.000000 17 H 3.107493 0.000000 18 H 2.500615 1.843318 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635471 0.670048 0.002176 2 6 0 -0.318226 1.378750 0.004458 3 1 0 -2.552010 1.271974 0.003974 4 1 0 0.122901 1.126992 -0.989671 5 1 0 -0.454015 2.491509 0.013051 6 1 0 0.127558 1.112084 0.992753 7 6 0 -1.635490 -0.670033 -0.002201 8 1 0 -2.552040 -1.271939 -0.004068 9 6 0 -0.318253 -1.378748 -0.004407 10 1 0 -0.454029 -2.491506 -0.012737 11 1 0 0.127467 -1.112273 -0.992783 12 1 0 0.122942 -1.126713 0.989616 13 6 0 1.765499 -0.673252 0.011463 14 6 0 1.765513 0.673216 -0.011486 15 1 0 1.939981 -1.232652 0.944507 16 1 0 1.944852 -1.267594 -0.898544 17 1 0 1.945001 1.267637 0.898432 18 1 0 1.939958 1.232594 -0.944546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9647602 2.8459000 1.9100156 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 154.6230875260 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 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=884035. SCF Done: E(RAM1) = 0.121281281244 A.U. after 8 cycles Convg = 0.3136D-08 -V/T = 1.0053 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 0.000000218 -0.000000329 -0.000001735 2 6 -0.075342795 -0.022754573 -0.028270159 3 1 0.000000000 0.000000140 -0.000000134 4 1 0.000000259 -0.000001284 0.000008127 5 1 -0.000000156 0.000000172 -0.000000051 6 1 -0.000000029 -0.000000144 -0.000000275 7 6 -0.000000145 -0.000000104 0.000000766 8 1 -0.000000173 -0.000000030 0.000000072 9 6 -0.077510735 -0.018730149 0.025184232 10 1 -0.000000027 0.000000057 -0.000000037 11 1 -0.000000173 0.000000012 -0.000000065 12 1 -0.000003989 0.000007429 -0.000002879 13 6 0.077513116 0.018729380 -0.025182742 14 6 0.075349198 0.022746271 0.028260798 15 1 0.000002734 -0.000005857 0.000001115 16 1 -0.000000035 0.000000259 0.000000052 17 1 -0.000006971 0.000009021 0.000002535 18 1 -0.000000296 -0.000000270 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.077513116 RMS 0.022760142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070986519 RMS 0.012070877 Search for a local minimum. Step number 48 out of a maximum of 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -4.22D-08 DEPred=-4.22D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.94D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00456 0.00674 0.01360 0.01642 Eigenvalues --- 0.01687 0.02336 0.02593 0.02667 0.03282 Eigenvalues --- 0.03668 0.04572 0.05681 0.07154 0.07427 Eigenvalues --- 0.07609 0.08640 0.09902 0.10562 0.11260 Eigenvalues --- 0.12798 0.14362 0.14752 0.15079 0.15550 Eigenvalues --- 0.15994 0.16112 0.16438 0.18923 0.21841 Eigenvalues --- 0.29750 0.30332 0.31446 0.32169 0.32977 Eigenvalues --- 0.36365 0.37196 0.37653 0.39231 0.39530 Eigenvalues --- 0.40056 0.45464 0.47938 0.49184 0.63593 Eigenvalues --- 0.824771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.68613244D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89593 -2.92884 3.10977 -0.21367 -0.86319 Iteration 1 RMS(Cart)= 0.00057367 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000423 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82664 0.00151 0.00001 -0.00001 0.00000 2.82664 R2 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R3 2.53240 0.00309 0.00000 0.00000 0.00000 2.53240 R4 2.10962 0.00509 0.00001 0.00000 0.00001 2.10963 R5 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 R6 2.10987 0.00000 0.00000 0.00000 0.00000 2.10986 R7 4.15740 0.07099 0.00000 0.00000 0.00000 4.15740 R8 4.96562 0.00820 0.00114 0.00000 0.00114 4.96676 R9 2.07213 0.00000 0.00000 0.00000 0.00000 2.07212 R10 2.82664 0.00141 0.00000 0.00000 0.00000 2.82664 R11 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 R12 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 R13 2.10961 0.00621 0.00001 0.00000 0.00001 2.10962 R14 4.15740 0.06840 0.00000 0.00000 0.00000 4.15740 R15 3.44059 0.01423 0.00020 0.00003 0.00021 3.44080 R16 2.54482 -0.00309 0.00000 0.00000 0.00000 2.54482 R17 2.08208 -0.00149 -0.00001 0.00000 -0.00001 2.08207 R18 2.08172 0.00000 0.00001 0.00000 0.00001 2.08173 R19 2.08171 -0.00133 0.00001 0.00000 0.00001 2.08171 R20 2.08208 0.00000 -0.00001 0.00000 -0.00001 2.08207 A1 2.06689 -0.00166 0.00001 -0.00001 0.00000 2.06690 A2 2.06441 0.00331 -0.00001 0.00001 -0.00001 2.06440 A3 2.15188 -0.00166 0.00001 0.00000 0.00001 2.15189 A4 1.81293 0.00676 -0.00001 0.00001 -0.00001 1.81292 A5 1.94297 0.00020 0.00001 0.00000 0.00001 1.94297 A6 1.81296 -0.00380 -0.00002 0.00001 -0.00001 1.81295 A7 1.85307 -0.00111 0.00001 0.00000 0.00001 1.85308 A8 2.18538 -0.00238 -0.00001 0.00000 -0.00001 2.18538 A9 1.85319 0.00057 0.00001 0.00000 0.00001 1.85319 A10 1.18323 0.01244 -0.00016 0.00001 -0.00016 1.18308 A11 2.15189 -0.00161 0.00001 -0.00001 0.00000 2.15189 A12 2.06439 0.00322 -0.00001 0.00001 -0.00001 2.06438 A13 2.06690 -0.00161 0.00001 -0.00001 0.00000 2.06691 A14 1.94299 0.00025 0.00001 0.00000 0.00001 1.94299 A15 1.81294 -0.00279 -0.00001 0.00000 -0.00001 1.81293 A16 1.81290 0.00492 0.00000 0.00000 -0.00001 1.81290 A17 1.85322 0.00036 0.00000 0.00000 0.00000 1.85322 A18 1.85311 0.00037 0.00001 0.00000 0.00001 1.85312 A19 2.18534 -0.00291 -0.00001 0.00000 0.00000 2.18533 A20 1.93823 0.01664 -0.00062 0.00001 -0.00063 1.93760 A21 2.12008 0.00476 0.00009 0.00000 0.00008 2.12016 A22 2.12394 -0.00126 -0.00008 0.00000 -0.00008 2.12386 A23 1.98215 -0.00140 0.00000 0.00000 0.00000 1.98214 A24 2.12404 0.00420 -0.00008 0.00000 -0.00008 2.12396 A25 2.12006 -0.00009 0.00008 0.00000 0.00008 2.12015 A26 1.98205 -0.00326 -0.00001 0.00000 0.00000 1.98205 A27 1.40341 0.01180 0.00004 0.00002 0.00004 1.40345 A28 0.74457 0.02054 -0.00043 0.00002 -0.00043 0.74414 D1 -1.98218 -0.00256 -0.00021 -0.00001 -0.00022 -1.98240 D2 0.00494 -0.00013 -0.00020 -0.00001 -0.00021 0.00474 D3 1.99222 -0.00142 -0.00019 -0.00001 -0.00020 1.99202 D4 1.15922 -0.00070 -0.00020 0.00000 -0.00021 1.15901 D5 -3.13685 0.00173 -0.00019 0.00000 -0.00020 -3.13704 D6 -1.14957 0.00044 -0.00018 -0.00001 -0.00019 -1.14976 D7 3.14151 -0.00351 0.00000 0.00000 0.00000 3.14151 D8 0.00011 -0.00432 -0.00001 0.00000 -0.00001 0.00010 D9 -0.00029 -0.00156 0.00001 0.00000 0.00001 -0.00028 D10 3.14149 -0.00236 0.00000 0.00000 0.00000 3.14150 D11 -2.51433 0.00325 0.00045 0.00001 0.00046 -2.51387 D12 1.71823 0.00042 0.00043 0.00002 0.00045 1.71868 D13 -0.44671 0.00272 0.00041 0.00003 0.00044 -0.44627 D14 2.53354 -0.00132 0.00111 0.00002 0.00112 2.53467 D15 -3.13711 0.00037 -0.00019 0.00000 -0.00019 -3.13729 D16 -1.14980 -0.00060 -0.00018 0.00000 -0.00018 -1.14998 D17 1.15891 -0.00281 -0.00020 0.00000 -0.00020 1.15871 D18 0.00467 -0.00039 -0.00020 0.00000 -0.00020 0.00447 D19 1.99197 -0.00136 -0.00019 0.00000 -0.00019 1.99178 D20 -1.98250 -0.00358 -0.00021 0.00000 -0.00020 -1.98271 D21 -2.70318 0.00265 -0.00050 0.00002 -0.00048 -2.70366 D22 1.52935 -0.00003 -0.00051 0.00002 -0.00048 1.52887 D23 -0.63564 0.00145 -0.00052 0.00003 -0.00050 -0.63614 D24 0.79842 0.00083 0.00117 -0.00001 0.00116 0.79959 D25 0.00592 0.00512 -0.00024 -0.00001 -0.00026 0.00566 D26 2.76812 0.00716 -0.00025 0.00001 -0.00025 2.76787 D27 -2.75637 -0.00129 -0.00024 -0.00001 -0.00025 -2.75662 D28 0.00583 0.00074 -0.00025 0.00001 -0.00024 0.00559 D29 1.60557 -0.00599 -0.00072 0.00000 -0.00072 1.60485 D30 -1.88691 -0.00016 -0.00074 0.00000 -0.00074 -1.88765 D31 -2.21254 0.01032 0.00023 0.00002 0.00024 -2.21230 D32 1.28088 0.00794 0.00021 0.00000 0.00021 1.28110 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-2.770551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4958 -DE/DX = 0.0015 ! ! R2 R(1,3) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3401 -DE/DX = 0.0031 ! ! R4 R(2,4) 1.1164 -DE/DX = 0.0051 ! ! R5 R(2,5) 1.121 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1165 -DE/DX = 0.0 ! ! R7 R(2,14) 2.2 -DE/DX = 0.071 ! ! R8 R(4,17) 2.6277 -DE/DX = 0.0082 ! ! R9 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4958 -DE/DX = 0.0014 ! ! R11 R(9,10) 1.121 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1165 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1164 -DE/DX = 0.0062 ! ! R14 R(9,13) 2.2 -DE/DX = 0.0684 ! ! R15 R(12,15) 1.8207 -DE/DX = 0.0142 ! ! R16 R(13,14) 1.3467 -DE/DX = -0.0031 ! ! R17 R(13,15) 1.1018 -DE/DX = -0.0015 ! ! R18 R(13,16) 1.1016 -DE/DX = 0.0 ! ! R19 R(14,17) 1.1016 -DE/DX = -0.0013 ! ! R20 R(14,18) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.4243 -DE/DX = -0.0017 ! ! A2 A(2,1,7) 118.282 -DE/DX = 0.0033 ! ! A3 A(3,1,7) 123.2938 -DE/DX = -0.0017 ! ! A4 A(1,2,4) 103.873 -DE/DX = 0.0068 ! ! A5 A(1,2,5) 111.3237 -DE/DX = 0.0002 ! ! A6 A(1,2,6) 103.8747 -DE/DX = -0.0038 ! ! A7 A(4,2,5) 106.173 -DE/DX = -0.0011 ! ! A8 A(4,2,6) 125.2133 -DE/DX = -0.0024 ! ! A9 A(5,2,6) 106.1799 -DE/DX = 0.0006 ! ! A10 A(2,4,17) 67.7943 -DE/DX = 0.0124 ! ! A11 A(1,7,8) 123.2942 -DE/DX = -0.0016 ! ! A12 A(1,7,9) 118.281 -DE/DX = 0.0032 ! ! A13 A(8,7,9) 118.4248 -DE/DX = -0.0016 ! ! A14 A(7,9,10) 111.325 -DE/DX = 0.0002 ! ! A15 A(7,9,11) 103.8736 -DE/DX = -0.0028 ! ! A16 A(7,9,12) 103.8718 -DE/DX = 0.0049 ! ! A17 A(10,9,11) 106.1815 -DE/DX = 0.0004 ! ! A18 A(10,9,12) 106.1754 -DE/DX = 0.0004 ! ! A19 A(11,9,12) 125.2106 -DE/DX = -0.0029 ! ! A20 A(9,12,15) 111.0523 -DE/DX = 0.0166 ! ! A21 A(14,13,15) 121.4716 -DE/DX = 0.0048 ! ! A22 A(14,13,16) 121.693 -DE/DX = -0.0013 ! ! A23 A(15,13,16) 113.5686 -DE/DX = -0.0014 ! ! A24 A(13,14,17) 121.6985 -DE/DX = 0.0042 ! ! A25 A(13,14,18) 121.4706 -DE/DX = -0.0001 ! ! A26 A(17,14,18) 113.5629 -DE/DX = -0.0033 ! ! A27 A(12,15,13) 80.4094 -DE/DX = 0.0118 ! ! A28 A(4,17,14) 42.6605 -DE/DX = 0.0205 ! ! D1 D(3,1,2,4) -113.5705 -DE/DX = -0.0026 ! ! D2 D(3,1,2,5) 0.2832 -DE/DX = -0.0001 ! ! D3 D(3,1,2,6) 114.1457 -DE/DX = -0.0014 ! ! D4 D(7,1,2,4) 66.4182 -DE/DX = -0.0007 ! ! D5 D(7,1,2,5) -179.7281 -DE/DX = 0.0017 ! ! D6 D(7,1,2,6) -65.8656 -DE/DX = 0.0004 ! ! D7 D(2,1,7,8) 179.9952 -DE/DX = -0.0035 ! ! D8 D(2,1,7,9) 0.0062 -DE/DX = -0.0043 ! ! D9 D(3,1,7,8) -0.0167 -DE/DX = -0.0016 ! ! D10 D(3,1,7,9) 179.9943 -DE/DX = -0.0024 ! ! D11 D(1,2,4,17) -144.0606 -DE/DX = 0.0033 ! ! D12 D(5,2,4,17) 98.4475 -DE/DX = 0.0004 ! ! D13 D(6,2,4,17) -25.5947 -DE/DX = 0.0027 ! ! D14 D(2,4,17,14) 145.1614 -DE/DX = -0.0013 ! ! D15 D(1,7,9,10) -179.743 -DE/DX = 0.0004 ! ! D16 D(1,7,9,11) -65.8786 -DE/DX = -0.0006 ! ! D17 D(1,7,9,12) 66.4006 -DE/DX = -0.0028 ! ! D18 D(8,7,9,10) 0.2674 -DE/DX = -0.0004 ! ! D19 D(8,7,9,11) 114.1318 -DE/DX = -0.0014 ! ! D20 D(8,7,9,12) -113.589 -DE/DX = -0.0036 ! ! D21 D(7,9,12,15) -154.8809 -DE/DX = 0.0027 ! ! D22 D(10,9,12,15) 87.6253 -DE/DX = 0.0 ! ! D23 D(11,9,12,15) -36.4195 -DE/DX = 0.0015 ! ! D24 D(9,12,15,13) 45.7464 -DE/DX = 0.0008 ! ! D25 D(15,13,14,17) 0.3393 -DE/DX = 0.0051 ! ! D26 D(15,13,14,18) 158.6014 -DE/DX = 0.0072 ! ! D27 D(16,13,14,17) -157.9282 -DE/DX = -0.0013 ! ! D28 D(16,13,14,18) 0.334 -DE/DX = 0.0007 ! ! D29 D(14,13,15,12) 91.9922 -DE/DX = -0.006 ! ! D30 D(16,13,15,12) -108.1121 -DE/DX = -0.0002 ! ! D31 D(13,14,17,4) -126.7692 -DE/DX = 0.0103 ! ! D32 D(18,14,17,4) 73.3892 -DE/DX = 0.0079 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441298 -0.284003 -0.668295 2 6 0 -0.138064 -0.005422 -1.347540 3 1 0 -2.298274 -0.580529 -1.284758 4 1 0 0.532894 -0.820149 -0.983803 5 1 0 -0.219800 -0.140386 -2.457427 6 1 0 0.024274 1.086117 -1.177984 7 6 0 -1.502216 -0.158563 0.664518 8 1 0 -2.413981 -0.342144 1.245330 9 6 0 -0.263443 0.252836 1.394987 10 1 0 -0.443810 0.316937 2.499566 11 1 0 0.434448 -0.605300 1.242962 12 1 0 -0.083003 1.298492 1.048141 13 6 0 1.775737 0.745503 0.732399 14 6 0 1.844010 0.593204 -0.603881 15 1 0 1.677025 1.741262 1.193554 16 1 0 2.156506 -0.023854 1.422781 17 1 0 1.809516 1.456439 -1.287357 18 1 0 2.279407 -0.311193 -1.058229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495794 0.000000 3 H 1.096523 2.236335 0.000000 4 H 2.069887 1.116364 2.857184 0.000000 5 H 2.171100 1.121046 2.426712 1.788908 0.000000 6 H 2.070003 1.116495 2.860653 1.982485 1.789093 7 C 1.340088 2.435721 2.147426 2.701172 3.375124 8 H 2.147429 3.466432 2.543926 3.725801 4.308775 9 C 2.435707 2.757512 3.466420 2.728387 3.872676 10 H 3.375123 3.872676 4.308780 3.792199 4.983082 11 H 2.697139 2.719986 3.722600 2.239271 3.786432 12 H 2.701001 2.728097 3.725662 2.999461 3.791845 13 C 3.656657 2.924495 4.735488 2.634630 3.865483 14 C 3.401013 2.200000 4.358871 1.964926 2.869338 15 H 4.158379 3.578074 5.228359 3.551161 4.524180 16 H 4.169468 3.597230 5.242682 3.010290 4.551529 17 H 3.739006 2.435925 4.585104 2.627691 2.834967 18 H 3.741181 2.453846 4.591189 1.820682 2.869315 6 7 8 9 10 6 H 0.000000 7 C 2.697074 0.000000 8 H 3.722562 1.096522 0.000000 9 C 2.719801 1.495792 2.236339 0.000000 10 H 3.786174 2.171112 2.426741 1.121042 0.000000 11 H 2.981630 2.069986 2.860560 1.116495 1.789109 12 H 2.238804 2.069865 2.857276 1.116359 1.788929 13 C 2.614040 3.401018 4.358878 2.200000 2.869310 14 C 1.970786 3.656668 4.735499 2.924498 3.865466 15 H 2.963949 3.741229 4.591252 2.453855 2.869201 16 H 3.541529 3.738898 4.584991 2.435874 2.835003 17 H 1.826525 4.169606 5.242837 3.597331 4.551564 18 H 2.655643 4.158344 5.228310 3.578056 4.524197 11 12 13 14 15 11 H 0.000000 12 H 1.982457 0.000000 13 C 1.970889 1.964792 0.000000 14 C 2.614213 2.634386 1.346663 0.000000 15 H 2.655710 1.820684 1.101791 2.139321 0.000000 16 H 1.826443 2.627613 1.101600 2.141442 1.843389 17 H 3.541764 3.010171 2.141491 1.101591 2.500719 18 H 2.964093 3.550896 2.139308 1.101788 3.105795 16 17 18 16 H 0.000000 17 H 3.107493 0.000000 18 H 2.500615 1.843318 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 -1.635471 0.670048 0.002176 2 6 0 -0.318226 1.378750 0.004458 3 1 0 -2.552010 1.271974 0.003974 4 1 0 0.122901 1.126992 -0.989671 5 1 0 -0.454015 2.491509 0.013051 6 1 0 0.127558 1.112084 0.992753 7 6 0 -1.635490 -0.670033 -0.002201 8 1 0 -2.552040 -1.271939 -0.004068 9 6 0 -0.318253 -1.378748 -0.004407 10 1 0 -0.454029 -2.491506 -0.012737 11 1 0 0.127467 -1.112273 -0.992783 12 1 0 0.122942 -1.126713 0.989616 13 6 0 1.765499 -0.673252 0.011463 14 6 0 1.765513 0.673216 -0.011486 15 1 0 1.939981 -1.232652 0.944507 16 1 0 1.944852 -1.267594 -0.898544 17 1 0 1.945001 1.267637 0.898432 18 1 0 1.939958 1.232594 -0.944546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9647602 2.8459000 1.9100156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37472 -1.21024 -1.10546 -0.92655 -0.82214 Alpha occ. eigenvalues -- -0.67144 -0.61629 -0.60041 -0.53647 -0.51892 Alpha occ. eigenvalues -- -0.51441 -0.50455 -0.46834 -0.45162 -0.41841 Alpha occ. eigenvalues -- -0.41052 -0.34846 -0.32525 Alpha virt. eigenvalues -- 0.05301 0.05425 0.14053 0.14865 0.15603 Alpha virt. eigenvalues -- 0.16405 0.16723 0.16759 0.17669 0.17964 Alpha virt. eigenvalues -- 0.18048 0.18618 0.18903 0.19164 0.20357 Alpha virt. eigenvalues -- 0.21373 0.21503 0.22330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.192616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191592 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877111 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.935958 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888685 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.192614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877109 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.191596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.935951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888693 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888147 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.238603 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.238610 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.893985 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.893291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.893294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893994 Mulliken atomic charges: 1 1 C -0.192616 2 C -0.191592 3 H 0.122889 4 H 0.111849 5 H 0.064042 6 H 0.111315 7 C -0.192614 8 H 0.122891 9 C -0.191596 10 H 0.064049 11 H 0.111307 12 H 0.111853 13 C -0.238603 14 C -0.238610 15 H 0.106015 16 H 0.106709 17 H 0.106706 18 H 0.106006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069727 2 C 0.095614 7 C -0.069723 9 C 0.095613 13 C -0.025879 14 C -0.025898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3058 Y= 0.0000 Z= 0.0000 Tot= 0.3058 N-N= 1.546230875260D+02 E-N=-2.625244443427D+02 KE=-2.283079470001D+01 1|1|UNPC-CHWS-LAP62|FOpt|RAM1|ZDO|C6H12|SL2810|03-Dec-2012|0||# opt=mo dredundant am1 geom=connectivity||Title Card Required||0,1|C,-1.441297 8571,-0.2840028262,-0.6682946376|C,-0.1380639107,-0.0054224507,-1.3475 399765|H,-2.2982735668,-0.5805287493,-1.2847578027|H,0.5328941194,-0.8 201485041,-0.9838034|H,-0.2198000641,-0.1403860534,-2.4574269478|H,0.0 242737148,1.0861166685,-1.1779840341|C,-1.5022162318,-0.1585627229,0.6 645176039|H,-2.4139807515,-0.3421444835,1.2453300414|C,-0.2634429847,0 .2528360452,1.3949871369|H,-0.4438096734,0.3169366218,2.4995660448|H,0 .4344484802,-0.6053003154,1.2429621075|H,-0.0830033058,1.2984918643,1. 0481409297|C,1.7757373775,0.745503473,0.7323988349|C,1.8440104384,0.59 32041053,-0.603881415|H,1.6770252495,1.7412624941,1.1935535559|H,2.156 5055465,-0.0238536615,1.4227808267|H,1.8095164146,1.4564388911,-1.2873 570911|H,2.2794070449,-0.3111930264,-1.0582286171||Version=EM64W-G09Re vC.01|State=1-A|HF=0.1212813|RMSD=3.136e-009|RMSF=2.276e-002|Dipole=0. 1160715,0.031496,0.002336|PG=C01 [X(C6H12)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 13:40:02 2012.