Entering Link 1 = C:\G03W\l1.exe PID= 1680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2010 ****************************************** %chk=Rachael_anti_hexadiene_opt2 %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- New Anti Hexadiene Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 6 B10 4 A9 1 D8 0 H 11 B11 6 A10 4 D9 0 H 11 B12 6 A11 4 D10 0 C 4 B13 1 A12 11 D11 0 H 14 B14 4 A13 1 D12 0 H 14 B15 4 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 3.5475 B6 1.07 B7 1.3552 B8 1.07 B9 1.07 B10 1.54 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 122.06808 A5 151.51657 A6 84.89819 A7 120. A8 120. A9 37.81175 A10 86.26773 A11 138.46888 A12 120. A13 109.47122 A14 109.47122 D1 -180. D2 180. D3 15.85669 D4 123.04539 D5 -84.32511 D6 14.66493 D7 -165.33364 D8 74.72002 D9 135.58295 D10 66.17539 D11 -39.23152 D12 -150. D13 -30. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,14) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,11) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,14) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A9 A(8,6,11) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A13 A(6,11,12) 86.2677 estimate D2E/DX2 ! ! A14 A(6,11,13) 138.4689 estimate D2E/DX2 ! ! A15 A(6,11,14) 85.1523 estimate D2E/DX2 ! ! A16 A(12,11,13) 79.3986 estimate D2E/DX2 ! ! A17 A(12,11,14) 139.3292 estimate D2E/DX2 ! ! A18 A(13,11,14) 81.1393 estimate D2E/DX2 ! ! A19 A(4,14,11) 109.4712 estimate D2E/DX2 ! ! A20 A(4,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(4,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,14) 179.9985 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,14) -0.0015 estimate D2E/DX2 ! ! D5 D(1,4,14,11) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,14,15) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,14,16) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,14,11) -90.0015 estimate D2E/DX2 ! ! D9 D(5,4,14,15) 29.9985 estimate D2E/DX2 ! ! D10 D(5,4,14,16) 149.9985 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.9996 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0011 estimate D2E/DX2 ! ! D13 D(11,6,8,9) -0.0004 estimate D2E/DX2 ! ! D14 D(11,6,8,10) -179.9989 estimate D2E/DX2 ! ! D15 D(7,6,11,12) -20.1291 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -89.5367 estimate D2E/DX2 ! ! D17 D(7,6,11,14) -160.3342 estimate D2E/DX2 ! ! D18 D(8,6,11,12) 159.8709 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 90.4633 estimate D2E/DX2 ! ! D20 D(8,6,11,14) 19.6658 estimate D2E/DX2 ! ! D21 D(6,11,14,4) 173.067 estimate D2E/DX2 ! ! D22 D(6,11,14,15) 53.067 estimate D2E/DX2 ! ! D23 D(6,11,14,16) -66.933 estimate D2E/DX2 ! ! D24 D(12,11,14,4) 94.5423 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -25.4577 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -145.4577 estimate D2E/DX2 ! ! D27 D(13,11,14,4) 32.3907 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -87.6093 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 152.3907 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.358853 -0.821395 -4.123724 7 1 0 -1.741661 -1.410256 -4.930942 8 6 0 -1.037015 0.479249 -4.326977 9 1 0 -0.654212 1.068112 -3.519759 10 1 0 -1.165732 0.917318 -5.294669 11 6 0 -1.173619 -1.451880 -2.730966 12 1 0 -1.868750 -2.198619 -3.053569 13 1 0 -1.739964 -1.594100 -1.834346 14 6 0 -1.173638 0.000034 -2.217600 15 1 0 -2.047295 0.504434 -2.574255 16 1 0 -0.299993 0.504456 -2.574255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 4.418854 5.431017 4.333260 3.547502 4.132041 7 H 5.416308 6.405740 5.332260 4.516901 5.004563 8 C 4.475245 5.516561 4.297062 3.683246 4.343874 9 H 3.735981 4.757598 3.542423 3.080346 3.825858 10 H 5.498539 6.535244 5.279581 4.707320 5.315889 11 C 3.308098 4.234699 3.367690 2.514809 3.109068 12 H 4.201243 5.032890 4.357908 3.310942 3.655308 13 H 2.988888 3.742172 3.367532 2.049376 2.352231 14 C 2.509019 3.490808 2.691159 1.540000 2.272510 15 H 3.327561 4.210281 3.641065 2.148263 2.483991 16 H 2.640315 3.691215 2.432629 2.148263 3.067324 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 1.540000 2.272510 2.509019 2.691159 3.490808 12 H 1.817134 2.040146 3.079664 3.516244 3.902029 13 H 2.446134 3.102049 3.317548 3.332693 4.314023 14 C 2.083833 3.110272 2.167438 1.762444 3.210892 15 H 2.152355 3.051790 2.023199 1.775498 2.889339 16 H 2.297808 3.361325 1.901544 1.156354 2.884547 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.366944 0.000000 14 C 1.540000 2.452775 1.734610 0.000000 15 H 2.148263 2.751021 2.246277 1.070000 0.000000 16 H 2.148263 3.161860 2.650457 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.511463 -0.274194 -0.449785 2 1 0 -3.557278 -0.128948 -0.276366 3 1 0 -2.172634 -0.650187 -1.392507 4 6 0 -1.616035 0.018056 0.524568 5 1 0 -1.954864 0.394049 1.467290 6 6 0 1.848407 0.378979 -0.147846 7 1 0 2.756021 0.945368 -0.129352 8 6 0 1.889049 -0.970195 -0.026834 9 1 0 0.981436 -1.536583 -0.045322 10 1 0 2.828750 -1.469047 0.087222 11 6 0 0.495939 1.096956 -0.311976 12 1 0 1.003355 1.979008 0.018800 13 1 0 -0.257622 1.537067 0.307174 14 6 0 -0.110846 -0.191022 0.274986 15 1 0 0.374814 -0.425073 1.199245 16 1 0 0.027710 -0.997134 -0.414859 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9650868 2.0449525 1.8330349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3789998999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.290476393 A.U. after 15 cycles Convg = 0.5523D-08 -V/T = 1.9988 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21802 -11.21375 -11.17755 -11.16836 -11.13858 Alpha occ. eigenvalues -- -11.11992 -1.16543 -1.04810 -0.97223 -0.92529 Alpha occ. eigenvalues -- -0.79144 -0.74579 -0.68055 -0.66810 -0.64347 Alpha occ. eigenvalues -- -0.57903 -0.55368 -0.53327 -0.49462 -0.45286 Alpha occ. eigenvalues -- -0.38209 -0.35899 -0.26428 Alpha virt. eigenvalues -- 0.11580 0.16521 0.19516 0.26293 0.27760 Alpha virt. eigenvalues -- 0.31052 0.33031 0.33683 0.37015 0.38391 Alpha virt. eigenvalues -- 0.39083 0.41061 0.48475 0.53689 0.55422 Alpha virt. eigenvalues -- 0.56681 0.59265 0.86415 0.93527 0.95021 Alpha virt. eigenvalues -- 0.98700 0.99725 1.01930 1.03965 1.07018 Alpha virt. eigenvalues -- 1.08709 1.09210 1.12262 1.13675 1.15965 Alpha virt. eigenvalues -- 1.21332 1.26288 1.29493 1.30173 1.31319 Alpha virt. eigenvalues -- 1.34656 1.35645 1.38214 1.40167 1.42446 Alpha virt. eigenvalues -- 1.46202 1.52186 1.59116 1.65724 1.70248 Alpha virt. eigenvalues -- 1.75863 1.96668 2.01556 2.09797 2.17053 Alpha virt. eigenvalues -- 2.43417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190236 0.392226 0.398874 0.538533 -0.037192 -0.000188 2 H 0.392226 0.463462 -0.018312 -0.051622 -0.001427 0.000002 3 H 0.398874 -0.018312 0.442807 -0.051153 0.001950 0.000012 4 C 0.538533 -0.051622 -0.051153 5.359377 0.397131 0.012356 5 H -0.037192 -0.001427 0.001950 0.397131 0.453070 0.000009 6 C -0.000188 0.000002 0.000012 0.012356 0.000009 5.360869 7 H 0.000000 0.000000 0.000000 -0.000125 0.000001 0.407161 8 C -0.000214 0.000001 -0.000050 0.008129 -0.000114 0.509517 9 H -0.000380 0.000002 -0.000061 0.007372 -0.000114 -0.062760 10 H 0.000000 0.000000 0.000000 -0.000061 0.000001 -0.043274 11 C 0.000056 -0.000074 0.000654 -0.092587 0.001277 0.275724 12 H 0.000195 0.000001 -0.000006 0.002827 -0.000073 -0.016389 13 H 0.000351 -0.000073 0.000086 -0.043187 0.001467 -0.064830 14 C -0.095960 0.002884 -0.002073 0.266977 -0.038313 -0.088494 15 H 0.002798 -0.000037 0.000101 -0.041056 -0.001343 -0.028745 16 H 0.002297 -0.000035 0.001436 -0.049566 0.001885 -0.033560 7 8 9 10 11 12 1 C 0.000000 -0.000214 -0.000380 0.000000 0.000056 0.000195 2 H 0.000000 0.000001 0.000002 0.000000 -0.000074 0.000001 3 H 0.000000 -0.000050 -0.000061 0.000000 0.000654 -0.000006 4 C -0.000125 0.008129 0.007372 -0.000061 -0.092587 0.002827 5 H 0.000001 -0.000114 -0.000114 0.000001 0.001277 -0.000073 6 C 0.407161 0.509517 -0.062760 -0.043274 0.275724 -0.016389 7 H 0.428552 -0.039244 0.001465 -0.001008 -0.030524 -0.017089 8 C -0.039244 5.511702 0.468870 0.398073 -0.096675 0.005519 9 H 0.001465 0.468870 0.525375 -0.019556 0.002941 -0.000451 10 H -0.001008 0.398073 -0.019556 0.449647 0.002154 0.000065 11 C -0.030524 -0.096675 0.002941 0.002154 6.042065 0.294822 12 H -0.017089 0.005519 -0.000451 0.000065 0.294822 0.416076 13 H 0.001023 0.003770 -0.000009 -0.000022 0.289450 0.010972 14 C 0.004446 -0.240261 -0.080276 0.003772 0.186821 -0.055472 15 H 0.000503 -0.001002 -0.011552 0.000064 -0.090631 0.001911 16 H -0.000081 -0.046217 -0.046425 0.002743 -0.035884 0.001547 13 14 15 16 1 C 0.000351 -0.095960 0.002798 0.002297 2 H -0.000073 0.002884 -0.000037 -0.000035 3 H 0.000086 -0.002073 0.000101 0.001436 4 C -0.043187 0.266977 -0.041056 -0.049566 5 H 0.001467 -0.038313 -0.001343 0.001885 6 C -0.064830 -0.088494 -0.028745 -0.033560 7 H 0.001023 0.004446 0.000503 -0.000081 8 C 0.003770 -0.240261 -0.001002 -0.046217 9 H -0.000009 -0.080276 -0.011552 -0.046425 10 H -0.000022 0.003772 0.000064 0.002743 11 C 0.289450 0.186821 -0.090631 -0.035884 12 H 0.010972 -0.055472 0.001911 0.001547 13 H 0.416385 -0.003109 -0.002301 0.005981 14 C -0.003109 5.888132 0.391425 0.399441 15 H -0.002301 0.391425 0.545334 -0.045674 16 H 0.005981 0.399441 -0.045674 0.536586 Mulliken atomic charges: 1 1 C -0.391633 2 H 0.213002 3 H 0.225735 4 C -0.263343 5 H 0.221785 6 C -0.227410 7 H 0.244919 8 C -0.481805 9 H 0.215559 10 H 0.207402 11 C -0.749591 12 H 0.355543 13 H 0.384046 14 C -0.539939 15 H 0.280204 16 H 0.305525 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047104 2 H 0.000000 3 H 0.000000 4 C -0.041558 5 H 0.000000 6 C 0.017509 7 H 0.000000 8 C -0.058843 9 H 0.000000 10 H 0.000000 11 C -0.010002 12 H 0.000000 13 H 0.000000 14 C 0.045789 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 707.8187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2575 Y= 0.5548 Z= 2.5219 Tot= 2.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0540 YY= -37.2989 ZZ= -43.1499 XY= 1.9087 XZ= 1.1159 YZ= 4.6425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1136 YY= 1.8687 ZZ= -3.9823 XY= 1.9087 XZ= 1.1159 YZ= 4.6425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9282 YYY= 6.0701 ZZZ= 5.5560 XYY= 6.5310 XXY= 6.2514 XXZ= 0.8836 XZZ= -7.5039 YZZ= -3.2884 YYZ= 4.9429 XYZ= -2.4532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -656.8629 YYYY= -158.9228 ZZZZ= -90.3215 XXXY= 6.8895 XXXZ= 5.7297 YYYX= 6.3070 YYYZ= 10.6984 ZZZX= 3.4215 ZZZY= 9.0274 XXYY= -148.1554 XXZZ= -141.6482 YYZZ= -50.0373 XXYZ= 4.6518 YYXZ= 2.1273 ZZXY= 0.7382 N-N= 2.263789998999D+02 E-N=-9.903102413975D+02 KE= 2.315620860715D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051199173 0.001610518 -0.021532107 2 1 0.005241510 -0.000759195 0.002258881 3 1 0.003510255 -0.000484095 0.002365518 4 6 0.059963128 0.012468751 0.018786776 5 1 -0.005897139 -0.000048895 -0.000645968 6 6 0.016940902 0.027746224 -0.031834064 7 1 0.005239238 -0.003967007 0.002132557 8 6 -0.012542548 -0.013176033 -0.069693910 9 1 -0.009257527 0.026957367 -0.077258925 10 1 0.004836169 -0.003566659 -0.005751835 11 6 0.031148669 0.006095557 -0.061964914 12 1 -0.019847624 -0.020036551 0.002111895 13 1 -0.016058288 -0.013857676 0.013237806 14 6 -0.018641682 0.001985440 0.167282243 15 1 -0.002244776 0.010426127 0.013102658 16 1 0.008808886 -0.031393872 0.047403390 ------------------------------------------------------------------- Cartesian Forces: Max 0.167282243 RMS 0.035248310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.354946361 RMS 0.080991460 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03346 Eigenvalues --- 0.04356 0.04476 0.05410 0.07100 0.08669 Eigenvalues --- 0.09544 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19812 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.73247360D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.20430506 RMS(Int)= 0.01137359 Iteration 2 RMS(Cart)= 0.02636211 RMS(Int)= 0.00045626 Iteration 3 RMS(Cart)= 0.00045887 RMS(Int)= 0.00042023 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00042023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00226 0.00000 0.00083 0.00083 2.02284 R2 2.02201 0.00186 0.00000 0.00068 0.00068 2.02269 R3 2.56096 -0.04521 0.00000 -0.01417 -0.01417 2.54679 R4 2.02201 0.00478 0.00000 0.00176 0.00176 2.02377 R5 2.91018 0.00123 0.00000 0.00050 0.00050 2.91068 R6 2.02201 -0.00130 0.00000 -0.00048 -0.00048 2.02153 R7 2.56096 0.02868 0.00000 0.00898 0.00898 2.56994 R8 2.91018 0.17826 0.00000 0.07238 0.07238 2.98256 R9 2.02201 -0.04676 0.00000 -0.01724 -0.01724 2.00477 R10 2.02201 0.00316 0.00000 0.00116 0.00116 2.02317 R11 2.02201 0.02624 0.00000 0.00967 0.00967 2.03168 R12 2.02201 0.02143 0.00000 0.00790 0.00790 2.02991 R13 2.91018 0.07050 0.00000 0.02863 0.02863 2.93881 R14 2.02201 0.00238 0.00000 0.00088 0.00088 2.02288 R15 2.02201 -0.02341 0.00000 -0.00863 -0.00863 2.01338 A1 2.09440 -0.00610 0.00000 -0.00290 -0.00290 2.09150 A2 2.09440 0.00450 0.00000 0.00214 0.00214 2.09654 A3 2.09440 0.00159 0.00000 0.00076 0.00076 2.09515 A4 2.09440 -0.00228 0.00000 -0.00088 -0.00088 2.09352 A5 2.09440 0.01166 0.00000 0.00512 0.00512 2.09952 A6 2.09440 -0.00938 0.00000 -0.00425 -0.00425 2.09015 A7 2.09440 -0.17335 0.00000 -0.07602 -0.07603 2.01836 A8 2.09440 -0.18160 0.00000 -0.07994 -0.07995 2.01444 A9 2.09440 0.35495 0.00000 0.15597 0.15596 2.25035 A10 2.09440 0.09361 0.00000 0.04450 0.04449 2.13889 A11 2.09440 -0.05030 0.00000 -0.02391 -0.02391 2.07048 A12 2.09440 -0.04331 0.00000 -0.02059 -0.02059 2.07380 A13 1.50566 -0.18235 0.00000 -0.08119 -0.08089 1.42477 A14 2.41674 0.06112 0.00000 0.02827 0.02779 2.44453 A15 1.48619 0.31289 0.00000 0.14504 0.14349 1.62968 A16 1.38577 0.09426 0.00000 0.03641 0.03872 1.42448 A17 2.43175 0.03701 0.00000 0.01755 0.01820 2.44995 A18 1.41615 -0.14915 0.00000 -0.06465 -0.06498 1.35117 A19 1.91063 0.01592 0.00000 0.00659 0.00659 1.91722 A20 1.91063 -0.01584 0.00000 -0.00752 -0.00757 1.90306 A21 1.91063 -0.02072 0.00000 -0.01093 -0.01093 1.89970 A22 1.91063 0.01482 0.00000 0.00841 0.00842 1.91905 A23 1.91063 -0.00928 0.00000 -0.00447 -0.00446 1.90617 A24 1.91063 0.01510 0.00000 0.00792 0.00788 1.91851 D1 0.00000 0.00060 0.00000 0.00035 0.00035 0.00035 D2 3.14157 0.00072 0.00000 0.00042 0.00042 -3.14120 D3 3.14159 -0.00048 0.00000 -0.00028 -0.00028 3.14131 D4 -0.00003 -0.00036 0.00000 -0.00021 -0.00021 -0.00024 D5 1.57080 -0.01089 0.00000 -0.00598 -0.00597 1.56482 D6 -2.61799 0.00732 0.00000 0.00375 0.00372 -2.61428 D7 -0.52360 0.00342 0.00000 0.00215 0.00216 -0.52143 D8 -1.57082 -0.01077 0.00000 -0.00591 -0.00590 -1.57672 D9 0.52357 0.00744 0.00000 0.00382 0.00379 0.52736 D10 2.61797 0.00354 0.00000 0.00222 0.00224 2.62020 D11 3.14159 0.00907 0.00000 0.00536 0.00537 -3.13623 D12 0.00002 0.00034 0.00000 0.00029 0.00029 0.00031 D13 -0.00001 -0.00364 0.00000 -0.00221 -0.00221 -0.00222 D14 -3.14157 -0.01238 0.00000 -0.00728 -0.00729 3.13432 D15 -0.35132 -0.03083 0.00000 -0.01681 -0.01774 -0.36906 D16 -1.56271 0.07417 0.00000 0.03930 0.04006 -1.52265 D17 -2.79836 -0.04343 0.00000 -0.02235 -0.02217 -2.82053 D18 2.79027 -0.01811 0.00000 -0.00924 -0.01017 2.78010 D19 1.57888 0.08688 0.00000 0.04687 0.04762 1.62650 D20 0.34323 -0.03071 0.00000 -0.01478 -0.01460 0.32863 D21 3.02059 0.02674 0.00000 0.01329 0.01349 3.03408 D22 0.92619 0.02731 0.00000 0.01332 0.01349 0.93969 D23 -1.16820 0.00543 0.00000 0.00121 0.00139 -1.16681 D24 1.65007 -0.05234 0.00000 -0.02847 -0.02878 1.62129 D25 -0.44432 -0.05177 0.00000 -0.02844 -0.02878 -0.47310 D26 -2.53872 -0.07366 0.00000 -0.04056 -0.04088 -2.57959 D27 0.56532 0.02281 0.00000 0.01299 0.01313 0.57846 D28 -1.52907 0.02338 0.00000 0.01302 0.01314 -1.51593 D29 2.65972 0.00150 0.00000 0.00090 0.00103 2.66075 Item Value Threshold Converged? Maximum Force 0.354946 0.000450 NO RMS Force 0.080991 0.000300 NO Maximum Displacement 0.947738 0.001800 NO RMS Displacement 0.224845 0.001200 NO Predicted change in Energy=-1.907750D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001052 -0.108602 0.141720 2 1 0 -0.002772 -0.194929 1.208667 3 1 0 0.931452 -0.068890 -0.385967 4 6 0 -1.162221 -0.050732 -0.536330 5 1 0 -2.092251 -0.090850 -0.006866 6 6 0 -1.325931 -0.779230 -4.179948 7 1 0 -1.669647 -1.485111 -4.906549 8 6 0 -1.087912 0.476149 -4.645617 9 1 0 -0.739897 1.260082 -4.021280 10 1 0 -1.254378 0.678364 -5.683700 11 6 0 -1.156324 -1.342648 -2.715425 12 1 0 -1.838521 -2.084233 -3.090310 13 1 0 -1.729786 -1.494824 -1.819964 14 6 0 -1.161316 0.072972 -2.071619 15 1 0 -2.034153 0.611037 -2.379084 16 1 0 -0.285402 0.598800 -2.373990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070441 0.000000 3 H 1.070362 1.852437 0.000000 4 C 1.347704 2.100031 2.099144 0.000000 5 H 2.098646 2.419561 3.047455 1.070933 0.000000 6 C 4.570279 5.579367 4.471538 3.719337 4.298340 7 H 5.492817 6.468301 5.404356 4.627498 5.111697 8 C 4.944327 5.991704 4.745473 4.143593 4.779978 9 H 4.444420 5.478390 4.216049 3.747194 4.446279 10 H 6.010902 7.059312 5.779465 5.199567 5.789660 11 C 3.320492 4.248110 3.377520 2.533285 3.127178 12 H 4.211077 5.041889 4.364382 3.333964 3.680432 13 H 2.960679 3.720875 3.342428 2.013764 2.321604 14 C 2.506579 3.489165 2.690952 1.540265 2.270833 15 H 3.318794 4.200958 3.637256 2.143350 2.474559 16 H 2.628930 3.680397 2.424619 2.137217 3.056730 6 7 8 9 10 6 C 0.000000 7 H 1.069746 0.000000 8 C 1.359954 2.062290 0.000000 9 H 2.127770 3.030548 1.060878 0.000000 10 H 2.095464 2.336030 1.070616 1.834865 0.000000 11 C 1.578301 2.254955 2.652987 2.941576 3.592320 12 H 1.775695 1.919946 3.088357 3.641170 3.833907 13 H 2.498940 3.087186 3.504433 3.662674 4.458387 14 C 2.280000 3.274577 2.606416 2.321207 3.663644 15 H 2.382758 3.303753 2.459824 2.189330 3.396037 16 H 2.498631 3.559871 2.412334 1.832327 3.449554 11 12 13 14 15 11 C 0.000000 12 H 1.075119 0.000000 13 H 1.074181 1.404637 0.000000 14 C 1.555149 2.479893 1.686556 0.000000 15 H 2.168085 2.794387 2.199979 1.070464 0.000000 16 H 2.155065 3.181817 2.603162 1.065434 1.748801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.619915 -0.285213 -0.481438 2 1 0 -3.667174 -0.116551 -0.337750 3 1 0 -2.265738 -0.669979 -1.415348 4 6 0 -1.748750 -0.013371 0.510267 5 1 0 -2.104731 0.371800 1.443980 6 6 0 1.882354 0.431863 -0.160786 7 1 0 2.674240 1.150287 -0.194568 8 6 0 2.269724 -0.865477 -0.033004 9 1 0 1.575916 -1.667041 0.006844 10 1 0 3.315964 -1.085118 0.024957 11 6 0 0.424231 1.024930 -0.275617 12 1 0 0.930564 1.916240 0.048535 13 1 0 -0.352247 1.428335 0.347449 14 6 0 -0.240969 -0.254075 0.307602 15 1 0 0.203235 -0.499495 1.250123 16 1 0 -0.110076 -1.060416 -0.376379 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5301418 1.7696849 1.6299419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2306282124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.379006617 A.U. after 16 cycles Convg = 0.3769D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043515757 0.002547286 -0.018976581 2 1 0.004743500 -0.001145840 0.001689411 3 1 0.003234843 -0.000513811 0.002594726 4 6 0.051712683 0.013654297 0.015066821 5 1 -0.005242254 0.000030920 -0.001873513 6 6 0.000221053 0.021601297 -0.017002150 7 1 0.003838981 -0.004921796 0.000190267 8 6 -0.008701586 -0.040343667 0.015885328 9 1 -0.000691944 0.008284322 -0.006400856 10 1 0.004066082 -0.000812637 -0.001282567 11 6 0.041702091 0.015921847 -0.076741062 12 1 -0.018315887 -0.020205562 0.012654830 13 1 -0.024238825 -0.019104884 0.005242946 14 6 -0.012409727 0.018831649 0.072199461 15 1 -0.004354527 0.009829945 -0.001172652 16 1 0.007951273 -0.003653366 -0.002074409 ------------------------------------------------------------------- Cartesian Forces: Max 0.076741062 RMS 0.022354715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063947527 RMS 0.014394650 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 4.64D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.783 Quartic linear search produced a step of 1.00020. Iteration 1 RMS(Cart)= 0.19923956 RMS(Int)= 0.01092800 Iteration 2 RMS(Cart)= 0.02254492 RMS(Int)= 0.00087860 Iteration 3 RMS(Cart)= 0.00038873 RMS(Int)= 0.00086613 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00086613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02284 0.00176 0.00083 0.00000 0.00083 2.02367 R2 2.02269 0.00151 0.00068 0.00000 0.00068 2.02338 R3 2.54679 -0.03810 -0.01417 0.00000 -0.01417 2.53262 R4 2.02377 0.00363 0.00176 0.00000 0.00176 2.02553 R5 2.91068 -0.00267 0.00050 0.00000 0.00050 2.91118 R6 2.02153 0.00188 -0.00048 0.00000 -0.00048 2.02105 R7 2.56994 -0.03409 0.00899 0.00000 0.00899 2.57893 R8 2.98256 0.00235 0.07239 0.00000 0.07239 3.05495 R9 2.00477 0.00213 -0.01724 0.00000 -0.01724 1.98753 R10 2.02317 0.00046 0.00117 0.00000 0.00117 2.02434 R11 2.03168 0.02115 0.00968 0.00000 0.00968 2.04136 R12 2.02991 0.02002 0.00790 0.00000 0.00790 2.03781 R13 2.93881 0.06395 0.02863 0.00000 0.02863 2.96744 R14 2.02288 0.00883 0.00088 0.00000 0.00088 2.02376 R15 2.01338 0.00532 -0.00863 0.00000 -0.00863 2.00475 A1 2.09150 -0.00582 -0.00290 0.00000 -0.00290 2.08860 A2 2.09654 0.00379 0.00214 0.00000 0.00214 2.09868 A3 2.09515 0.00203 0.00076 0.00000 0.00076 2.09591 A4 2.09352 -0.00101 -0.00088 0.00000 -0.00088 2.09264 A5 2.09952 0.01058 0.00513 0.00000 0.00513 2.10465 A6 2.09015 -0.00956 -0.00425 0.00000 -0.00425 2.08590 A7 2.01836 -0.00721 -0.07605 0.00000 -0.07606 1.94231 A8 2.01444 -0.01428 -0.07997 0.00000 -0.07998 1.93447 A9 2.25035 0.02148 0.15599 0.00000 0.15598 2.40633 A10 2.13889 0.01345 0.04450 0.00000 0.04450 2.18338 A11 2.07048 -0.00652 -0.02392 0.00000 -0.02392 2.04656 A12 2.07380 -0.00694 -0.02060 0.00000 -0.02060 2.05320 A13 1.42477 -0.01780 -0.08090 0.00000 -0.08035 1.34442 A14 2.44453 0.00537 0.02780 0.00000 0.02678 2.47130 A15 1.62968 0.03828 0.14352 0.00000 0.13998 1.76965 A16 1.42448 0.00155 0.03872 0.00000 0.04338 1.46786 A17 2.44995 0.00831 0.01820 0.00000 0.01929 2.46924 A18 1.35117 -0.01015 -0.06499 0.00000 -0.06574 1.28543 A19 1.91722 0.02794 0.00659 0.00000 0.00659 1.92382 A20 1.90306 -0.00943 -0.00757 0.00000 -0.00766 1.89541 A21 1.89970 -0.00766 -0.01094 0.00000 -0.01095 1.88875 A22 1.91905 -0.00036 0.00842 0.00000 0.00844 1.92749 A23 1.90617 -0.01450 -0.00446 0.00000 -0.00444 1.90174 A24 1.91851 0.00409 0.00788 0.00000 0.00780 1.92632 D1 0.00035 0.00058 0.00035 0.00000 0.00035 0.00070 D2 -3.14120 0.00115 0.00042 0.00000 0.00042 -3.14077 D3 3.14131 -0.00054 -0.00028 0.00000 -0.00028 3.14103 D4 -0.00024 0.00003 -0.00021 0.00000 -0.00021 -0.00045 D5 1.56482 -0.00597 -0.00597 0.00000 -0.00595 1.55887 D6 -2.61428 0.00487 0.00372 0.00000 0.00366 -2.61062 D7 -0.52143 -0.00031 0.00216 0.00000 0.00220 -0.51923 D8 -1.57672 -0.00541 -0.00590 0.00000 -0.00588 -1.58261 D9 0.52736 0.00543 0.00379 0.00000 0.00373 0.53109 D10 2.62020 0.00025 0.00224 0.00000 0.00227 2.62248 D11 -3.13623 0.00056 0.00537 0.00000 0.00537 -3.13086 D12 0.00031 -0.00201 0.00029 0.00000 0.00030 0.00061 D13 -0.00222 -0.00304 -0.00221 0.00000 -0.00222 -0.00443 D14 3.13432 -0.00561 -0.00729 0.00000 -0.00729 3.12703 D15 -0.36906 -0.01062 -0.01774 0.00000 -0.01959 -0.38865 D16 -1.52265 0.01486 0.04006 0.00000 0.04154 -1.48111 D17 -2.82053 -0.01446 -0.02217 0.00000 -0.02179 -2.84232 D18 2.78010 -0.00705 -0.01018 0.00000 -0.01203 2.76807 D19 1.62650 0.01843 0.04763 0.00000 0.04910 1.67560 D20 0.32863 -0.01089 -0.01460 0.00000 -0.01423 0.31440 D21 3.03408 0.00697 0.01349 0.00000 0.01382 3.04790 D22 0.93969 0.00130 0.01350 0.00000 0.01377 0.95346 D23 -1.16681 0.00560 0.00139 0.00000 0.00169 -1.16512 D24 1.62129 -0.01036 -0.02879 0.00000 -0.02946 1.59184 D25 -0.47310 -0.01603 -0.02878 0.00000 -0.02950 -0.50260 D26 -2.57959 -0.01173 -0.04089 0.00000 -0.04159 -2.62118 D27 0.57846 0.01030 0.01313 0.00000 0.01356 0.59202 D28 -1.51593 0.00462 0.01314 0.00000 0.01352 -1.50242 D29 2.66075 0.00892 0.00104 0.00000 0.00143 2.66218 Item Value Threshold Converged? Maximum Force 0.063948 0.000450 NO RMS Force 0.014395 0.000300 NO Maximum Displacement 0.961804 0.001800 NO RMS Displacement 0.215283 0.001200 NO Predicted change in Energy=-6.836365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001274 -0.214709 0.263184 2 1 0 -0.003254 -0.392360 1.319217 3 1 0 0.933869 -0.127325 -0.255548 4 6 0 -1.153635 -0.103495 -0.407615 5 1 0 -2.085497 -0.191991 0.114591 6 6 0 -1.292455 -0.709115 -4.234345 7 1 0 -1.592382 -1.514040 -4.871490 8 6 0 -1.134286 0.448473 -4.939615 9 1 0 -0.835212 1.369970 -4.530245 10 1 0 -1.321582 0.410311 -5.993657 11 6 0 -1.138256 -1.212427 -2.705840 12 1 0 -1.801216 -1.947948 -3.137592 13 1 0 -1.713896 -1.382225 -1.809918 14 6 0 -1.156317 0.150985 -1.926978 15 1 0 -2.032658 0.713226 -2.177581 16 1 0 -0.282503 0.700023 -2.172830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070881 0.000000 3 H 1.070725 1.851574 0.000000 4 C 1.340206 2.094939 2.093170 0.000000 5 H 2.092178 2.413920 3.042656 1.071867 0.000000 6 C 4.705947 5.710029 4.596284 3.876843 4.450795 7 H 5.531083 6.489095 5.441677 4.701949 5.181890 8 C 5.366416 6.415545 5.152601 4.565531 5.182663 9 H 5.117409 6.165563 4.862569 4.389598 5.057413 10 H 6.425625 7.473982 6.188862 5.612136 6.185226 11 C 3.333027 4.261670 3.387489 2.551824 3.145375 12 H 4.221180 5.051304 4.370530 3.357699 3.706872 13 H 2.933027 3.701029 3.316850 1.978762 2.293138 14 C 2.504108 3.487487 2.690727 1.540530 2.269143 15 H 3.309875 4.191467 3.633320 2.138339 2.465007 16 H 2.617523 3.669561 2.416617 2.126146 3.046108 6 7 8 9 10 6 C 0.000000 7 H 1.069493 0.000000 8 C 1.364710 2.016421 0.000000 9 H 2.149238 3.001212 1.051755 0.000000 10 H 2.085459 2.244041 1.071233 1.816337 0.000000 11 C 1.616611 2.233213 2.783587 3.176329 3.671053 12 H 1.731014 1.799525 3.071631 3.725752 3.734774 13 H 2.551183 3.066816 3.671840 3.968229 4.568453 14 C 2.466222 3.410662 3.027370 2.892409 4.078289 15 H 2.607918 3.523025 2.916505 2.720334 3.893562 16 H 2.693607 3.728354 2.905841 2.512313 3.970181 11 12 13 14 15 11 C 0.000000 12 H 1.080239 0.000000 13 H 1.078363 1.445817 0.000000 14 C 1.570301 2.507389 1.635644 0.000000 15 H 2.187956 2.838491 2.151209 1.070929 0.000000 16 H 2.161916 3.201407 2.552714 1.060867 1.750211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.720331 -0.257257 -0.516789 2 1 0 -3.763672 -0.042745 -0.406285 3 1 0 -2.356923 -0.659887 -1.439977 4 6 0 -1.872079 -0.022195 0.493837 5 1 0 -2.239044 0.381401 1.416521 6 6 0 1.921359 0.432801 -0.163981 7 1 0 2.590458 1.263509 -0.241723 8 6 0 2.603414 -0.743551 -0.048089 9 1 0 2.160406 -1.694024 0.032730 10 1 0 3.673425 -0.692409 -0.048629 11 6 0 0.383066 0.924996 -0.233458 12 1 0 0.908288 1.814679 0.082013 13 1 0 -0.410644 1.307672 0.388194 14 6 0 -0.369514 -0.326832 0.343080 15 1 0 0.023748 -0.589852 1.303837 16 1 0 -0.261528 -1.136123 -0.334286 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4507235 1.5516105 1.4667200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9978615078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.376295623 A.U. after 16 cycles Convg = 0.3371D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035547843 0.003121200 -0.015590862 2 1 0.004465962 -0.001090382 0.001200543 3 1 0.003117087 -0.000795468 0.002692319 4 6 0.041632473 0.012029016 0.013641267 5 1 -0.004627347 0.000331733 -0.002156362 6 6 -0.008961353 0.013850918 -0.013652856 7 1 0.003423221 -0.006392920 -0.000903953 8 6 -0.003972535 -0.040869885 0.040063744 9 1 0.002855198 0.014085699 0.007341543 10 1 0.003337651 -0.000822363 -0.000678340 11 6 0.047269674 0.023753696 -0.086836300 12 1 -0.016546387 -0.021099240 0.023036224 13 1 -0.030105455 -0.021685144 -0.000829771 14 6 -0.012226364 0.014507536 0.046234399 15 1 -0.005259165 0.008805369 -0.003822669 16 1 0.011145183 0.002270234 -0.009738927 ------------------------------------------------------------------- Cartesian Forces: Max 0.086836300 RMS 0.022140874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050086141 RMS 0.014868427 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Eigenvalues --- 0.00237 0.00237 0.00237 0.01219 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02688 Eigenvalues --- 0.04309 0.04629 0.05384 0.06817 0.08697 Eigenvalues --- 0.08827 0.12441 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.20573 0.21981 Eigenvalues --- 0.22003 0.27493 0.28512 0.28519 0.36326 Eigenvalues --- 0.37153 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44187 Eigenvalues --- 0.53771 0.550191000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.90655084D-02. Quartic linear search produced a step of -0.62461. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.15278929 RMS(Int)= 0.00748274 Iteration 2 RMS(Cart)= 0.01220518 RMS(Int)= 0.00041035 Iteration 3 RMS(Cart)= 0.00007211 RMS(Int)= 0.00040933 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02367 0.00135 -0.00052 0.00216 0.00164 2.02531 R2 2.02338 0.00135 -0.00043 0.00196 0.00153 2.02490 R3 2.53262 -0.03006 0.00885 -0.03377 -0.02492 2.50770 R4 2.02553 0.00294 -0.00110 0.00452 0.00342 2.02896 R5 2.91118 -0.00244 -0.00031 -0.00474 -0.00505 2.90613 R6 2.02105 0.00439 0.00030 0.00401 0.00431 2.02536 R7 2.57893 -0.04731 -0.00561 -0.04017 -0.04578 2.53314 R8 3.05495 -0.03637 -0.04522 -0.03345 -0.07867 2.97628 R9 1.98753 0.01601 0.01077 0.01263 0.02339 2.01092 R10 2.02434 0.00011 -0.00073 0.00030 -0.00043 2.02391 R11 2.04136 0.01531 -0.00604 0.02554 0.01949 2.06085 R12 2.03781 0.01880 -0.00494 0.02655 0.02161 2.05942 R13 2.96744 0.05009 -0.01788 0.10088 0.08300 3.05044 R14 2.02376 0.00982 -0.00055 0.01287 0.01232 2.03609 R15 2.00475 0.01261 0.00539 0.01252 0.01791 2.02266 A1 2.08860 -0.00569 0.00181 -0.01615 -0.01435 2.07425 A2 2.09868 0.00336 -0.00134 0.01009 0.00874 2.10741 A3 2.09591 0.00232 -0.00047 0.00605 0.00557 2.10148 A4 2.09264 -0.00027 0.00055 0.00131 0.00185 2.09449 A5 2.10465 0.00900 -0.00320 0.02144 0.01823 2.12288 A6 2.08590 -0.00874 0.00265 -0.02275 -0.02010 2.06580 A7 1.94231 0.02571 0.04751 0.02828 0.07568 2.01799 A8 1.93447 0.01915 0.04996 0.00915 0.05902 1.99348 A9 2.40633 -0.04489 -0.09743 -0.03775 -0.13527 2.27106 A10 2.18338 -0.00116 -0.02779 0.01257 -0.01525 2.16814 A11 2.04656 0.00056 0.01494 -0.00555 0.00937 2.05593 A12 2.05320 0.00059 0.01287 -0.00715 0.00569 2.05889 A13 1.34442 0.01978 0.05019 0.02048 0.07025 1.41467 A14 2.47130 -0.00851 -0.01673 -0.01203 -0.02853 2.44277 A15 1.76965 -0.02101 -0.08743 0.04325 -0.04280 1.72685 A16 1.46786 -0.02350 -0.02709 -0.07337 -0.10197 1.36589 A17 2.46924 0.00204 -0.01205 0.02781 0.01581 2.48506 A18 1.28543 0.02249 0.04106 0.03900 0.08092 1.36635 A19 1.92382 0.02837 -0.00412 0.06642 0.06199 1.98581 A20 1.89541 -0.00765 0.00478 -0.00475 -0.00093 1.89447 A21 1.88875 -0.00458 0.00684 -0.01374 -0.00595 1.88279 A22 1.92749 -0.00357 -0.00527 0.00972 0.00334 1.93083 A23 1.90174 -0.01534 0.00277 -0.04924 -0.04639 1.85535 A24 1.92632 0.00309 -0.00487 -0.00809 -0.01331 1.91301 D1 0.00070 0.00046 -0.00022 0.00380 0.00356 0.00426 D2 -3.14077 0.00108 -0.00026 0.01038 0.01014 -3.13063 D3 3.14103 -0.00060 0.00018 -0.00552 -0.00537 3.13566 D4 -0.00045 0.00001 0.00013 0.00106 0.00121 0.00077 D5 1.55887 -0.00502 0.00372 -0.03313 -0.02948 1.52939 D6 -2.61062 0.00320 -0.00229 0.01668 0.01464 -2.59598 D7 -0.51923 -0.00012 -0.00138 -0.00367 -0.00517 -0.52440 D8 -1.58261 -0.00441 0.00367 -0.02658 -0.02301 -1.60561 D9 0.53109 0.00381 -0.00233 0.02323 0.02111 0.55221 D10 2.62248 0.00050 -0.00142 0.00288 0.00130 2.62378 D11 -3.13086 -0.00009 -0.00336 0.00262 -0.00067 -3.13153 D12 0.00061 -0.00176 -0.00019 -0.01381 -0.01392 -0.01331 D13 -0.00443 -0.00288 0.00138 -0.02825 -0.02693 -0.03137 D14 3.12703 -0.00455 0.00456 -0.04467 -0.04018 3.08685 D15 -0.38865 -0.00375 0.01223 -0.06909 -0.05639 -0.44503 D16 -1.48111 0.00150 -0.02595 0.02417 -0.00242 -1.48353 D17 -2.84232 -0.00905 0.01361 -0.09332 -0.07938 -2.92170 D18 2.76807 -0.00102 0.00751 -0.03843 -0.03055 2.73752 D19 1.67560 0.00424 -0.03067 0.05483 0.02342 1.69902 D20 0.31440 -0.00632 0.00889 -0.06267 -0.05354 0.26085 D21 3.04790 0.00234 -0.00863 0.04612 0.03795 3.08585 D22 0.95346 -0.00409 -0.00860 0.00310 -0.00556 0.94790 D23 -1.16512 0.00424 -0.00105 0.03882 0.03736 -1.12776 D24 1.59184 -0.00348 0.01840 -0.04208 -0.02305 1.56879 D25 -0.50260 -0.00991 0.01843 -0.08510 -0.06656 -0.56916 D26 -2.62118 -0.00158 0.02598 -0.04938 -0.02364 -2.64482 D27 0.59202 0.00757 -0.00847 0.06962 0.06144 0.65346 D28 -1.50242 0.00113 -0.00844 0.02660 0.01792 -1.48449 D29 2.66218 0.00947 -0.00089 0.06232 0.06085 2.72303 Item Value Threshold Converged? Maximum Force 0.050086 0.000450 NO RMS Force 0.014868 0.000300 NO Maximum Displacement 0.728935 0.001800 NO RMS Displacement 0.158667 0.001200 NO Predicted change in Energy=-1.920493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017444 -0.128768 0.203214 2 1 0 0.029339 -0.231503 1.269959 3 1 0 0.949373 -0.118141 -0.325540 4 6 0 -1.129901 -0.027819 -0.455866 5 1 0 -2.060181 -0.044662 0.079934 6 6 0 -1.312834 -0.776204 -4.240798 7 1 0 -1.556653 -1.531577 -4.960983 8 6 0 -1.124808 0.455936 -4.734125 9 1 0 -0.869452 1.304186 -4.144509 10 1 0 -1.217771 0.589650 -5.792678 11 6 0 -1.184031 -1.308864 -2.764234 12 1 0 -1.856243 -2.070360 -3.161177 13 1 0 -1.808836 -1.526311 -1.898211 14 6 0 -1.171242 0.106046 -1.987329 15 1 0 -2.032441 0.694821 -2.256737 16 1 0 -0.279769 0.610924 -2.297185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071748 0.000000 3 H 1.071533 1.845245 0.000000 4 C 1.327018 2.088970 2.085311 0.000000 5 H 2.082978 2.411879 3.037634 1.073678 0.000000 6 C 4.683808 5.697945 4.569450 3.862546 4.445493 7 H 5.578044 6.559741 5.455758 4.768593 5.279706 8 C 5.101366 6.152533 4.905855 4.305525 4.929573 9 H 4.662899 5.699354 4.462697 3.930415 4.591638 10 H 6.163813 7.218755 5.923435 5.373133 5.966538 11 C 3.412025 4.348297 3.452023 2.640563 3.233441 12 H 4.312726 5.154782 4.441112 3.466735 3.827512 13 H 3.115190 3.884934 3.473320 2.187873 2.484253 14 C 2.503316 3.487873 2.703481 1.537858 2.255327 15 H 3.306310 4.188866 3.644398 2.140076 2.451048 16 H 2.624400 3.678281 2.435100 2.126306 3.041439 6 7 8 9 10 6 C 0.000000 7 H 1.071775 0.000000 8 C 1.340482 2.046499 0.000000 9 H 2.129291 3.029921 1.064134 0.000000 10 H 2.069523 2.303511 1.071007 1.829849 0.000000 11 C 1.574979 2.239230 2.645467 2.971893 3.574488 12 H 1.770796 1.902457 3.064528 3.650789 3.795800 13 H 2.509262 3.073141 3.526983 3.733632 4.471412 14 C 2.424157 3.416572 2.769381 2.485969 3.836238 15 H 2.572596 3.534992 2.649210 2.299468 3.630100 16 H 2.601726 3.649186 2.583948 2.059355 3.619222 11 12 13 14 15 11 C 0.000000 12 H 1.090554 0.000000 13 H 1.089799 1.375980 0.000000 14 C 1.614223 2.565909 1.754724 0.000000 15 H 2.234303 2.914668 2.260966 1.077451 0.000000 16 H 2.172881 3.228163 2.658007 1.070345 1.755144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.679387 -0.234454 -0.513949 2 1 0 -3.728529 -0.055653 -0.387567 3 1 0 -2.322191 -0.561687 -1.469728 4 6 0 -1.832930 -0.043922 0.490136 5 1 0 -2.197177 0.289301 1.443588 6 6 0 1.944926 0.422831 -0.165001 7 1 0 2.717255 1.156986 -0.280006 8 6 0 2.363517 -0.844902 -0.044476 9 1 0 1.715109 -1.681235 0.067309 10 1 0 3.417912 -1.028607 -0.083983 11 6 0 0.483888 1.008901 -0.214485 12 1 0 1.013138 1.901011 0.122181 13 1 0 -0.253224 1.469061 0.443225 14 6 0 -0.322120 -0.280476 0.327338 15 1 0 0.077303 -0.608050 1.272884 16 1 0 -0.186962 -1.049002 -0.405286 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6665085 1.6555998 1.5398918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8912788293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.400324648 A.U. after 15 cycles Convg = 0.4588D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019176037 0.001750031 -0.008454547 2 1 0.003336119 0.000221065 0.000810412 3 1 0.002597130 -0.000912945 0.002208951 4 6 0.020680191 0.000032852 -0.001333044 5 1 -0.002811285 -0.000002935 -0.001824918 6 6 -0.011028833 0.011021506 0.003499275 7 1 0.003348010 -0.003177470 0.000678781 8 6 -0.002216309 -0.020459142 0.011330600 9 1 -0.001223573 0.004687024 -0.001269711 10 1 0.003704392 0.001644132 -0.001135578 11 6 0.036984656 0.030047036 -0.053897104 12 1 -0.006474611 -0.022622443 0.019365550 13 1 -0.030394112 -0.006364572 -0.001774664 14 6 0.000457494 0.005531371 0.042372160 15 1 -0.002297162 0.001051343 -0.004679605 16 1 0.004513931 -0.002446852 -0.005896558 ------------------------------------------------------------------- Cartesian Forces: Max 0.053897104 RMS 0.014976653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017285255 RMS 0.006489890 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Trust test= 1.11D+00 RLast= 3.32D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00243 0.01211 0.01236 Eigenvalues --- 0.01791 0.02677 0.02682 0.02683 0.02692 Eigenvalues --- 0.03976 0.05049 0.05414 0.06963 0.08788 Eigenvalues --- 0.09291 0.12984 0.15669 0.15995 0.15999 Eigenvalues --- 0.16000 0.16028 0.16113 0.20698 0.21851 Eigenvalues --- 0.23589 0.26461 0.28025 0.33317 0.36065 Eigenvalues --- 0.37042 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39678 0.48699 Eigenvalues --- 0.54495 0.573671000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.52416804D-02. Quartic linear search produced a step of 0.96917. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.11311669 RMS(Int)= 0.01157569 Iteration 2 RMS(Cart)= 0.01139852 RMS(Int)= 0.00581528 Iteration 3 RMS(Cart)= 0.00021886 RMS(Int)= 0.00581390 Iteration 4 RMS(Cart)= 0.00000477 RMS(Int)= 0.00581390 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00581390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02531 0.00082 0.00239 0.00154 0.00393 2.02924 R2 2.02490 0.00116 0.00214 0.00252 0.00467 2.02957 R3 2.50770 -0.01423 -0.03788 -0.01654 -0.05442 2.45328 R4 2.02896 0.00153 0.00503 0.00269 0.00772 2.03667 R5 2.90613 -0.00853 -0.00441 -0.02809 -0.03250 2.87363 R6 2.02536 0.00102 0.00372 0.00209 0.00580 2.03116 R7 2.53314 -0.01623 -0.03566 -0.02582 -0.06148 2.47166 R8 2.97628 -0.01380 -0.00608 -0.06172 -0.06780 2.90848 R9 2.01092 0.00274 0.00596 0.00993 0.01589 2.02681 R10 2.02391 0.00101 0.00072 0.00229 0.00301 2.02692 R11 2.06085 0.01274 0.02827 0.02633 0.05460 2.11544 R12 2.05942 0.01729 0.02860 0.03881 0.06741 2.12683 R13 3.05044 0.01580 0.10819 0.02550 0.13369 3.18413 R14 2.03609 0.00358 0.01280 0.00683 0.01962 2.05571 R15 2.02266 0.00431 0.00899 0.01164 0.02064 2.04330 A1 2.07425 -0.00445 -0.01672 -0.02026 -0.03700 2.03725 A2 2.10741 0.00227 0.01054 0.00976 0.02028 2.12769 A3 2.10148 0.00218 0.00613 0.01050 0.01661 2.11809 A4 2.09449 0.00046 0.00094 0.00568 0.00662 2.10111 A5 2.12288 0.00511 0.02264 0.01586 0.03849 2.16137 A6 2.06580 -0.00557 -0.02360 -0.02152 -0.04513 2.02067 A7 2.01799 0.00383 -0.00036 0.03640 0.03492 2.05291 A8 1.99348 -0.00157 -0.02032 0.01191 -0.00936 1.98412 A9 2.27106 -0.00235 0.02007 -0.04989 -0.03084 2.24022 A10 2.16814 0.00345 0.02835 0.00266 0.03081 2.19895 A11 2.05593 0.00053 -0.01410 0.01122 -0.00307 2.05286 A12 2.05889 -0.00400 -0.01445 -0.01419 -0.02883 2.03007 A13 1.41467 0.00231 -0.00979 0.06938 0.04204 1.45671 A14 2.44277 -0.01122 -0.00170 -0.11904 -0.13464 2.30813 A15 1.72685 0.00320 0.09417 0.01132 0.10251 1.82936 A16 1.36589 -0.00912 -0.05678 -0.10791 -0.15299 1.21290 A17 2.48506 0.00726 0.03402 0.07197 0.08431 2.56937 A18 1.36635 0.00420 0.01471 0.03104 0.07146 1.43781 A19 1.98581 0.00579 0.06647 0.01089 0.07653 2.06234 A20 1.89447 0.00084 -0.00833 0.02506 0.01413 1.90860 A21 1.88279 0.00175 -0.01639 0.02264 0.00969 1.89248 A22 1.93083 -0.00296 0.01141 -0.02013 -0.01237 1.91846 A23 1.85535 -0.00702 -0.04926 -0.04165 -0.09053 1.76482 A24 1.91301 0.00155 -0.00533 0.00289 -0.00450 1.90851 D1 0.00426 -0.00033 0.00379 -0.00571 -0.00197 0.00229 D2 -3.13063 -0.00041 0.01024 -0.00871 0.00158 -3.12905 D3 3.13566 -0.00048 -0.00548 -0.00610 -0.01162 3.12404 D4 0.00077 -0.00056 0.00097 -0.00910 -0.00807 -0.00731 D5 1.52939 -0.00168 -0.03434 -0.00982 -0.04450 1.48488 D6 -2.59598 -0.00084 0.01773 -0.00947 0.00906 -2.58692 D7 -0.52440 0.00245 -0.00288 0.02043 0.01720 -0.50721 D8 -1.60561 -0.00178 -0.02800 -0.01287 -0.04128 -1.64689 D9 0.55221 -0.00094 0.02408 -0.01252 0.01229 0.56450 D10 2.62378 0.00234 0.00347 0.01738 0.02042 2.64420 D11 -3.13153 -0.00015 0.00456 0.00067 0.00583 -3.12570 D12 -0.01331 -0.00151 -0.01320 -0.01553 -0.02812 -0.04143 D13 -0.03137 -0.00318 -0.02825 -0.04897 -0.07784 -0.10921 D14 3.08685 -0.00454 -0.04601 -0.06518 -0.11179 2.97506 D15 -0.44503 -0.00144 -0.07363 -0.02408 -0.09383 -0.53886 D16 -1.48353 0.00154 0.03791 -0.03857 -0.00692 -1.49046 D17 -2.92170 -0.00876 -0.09806 -0.10019 -0.19451 -3.11621 D18 2.73752 0.00145 -0.04126 0.02451 -0.01378 2.72375 D19 1.69902 0.00444 0.07028 0.01002 0.07313 1.77215 D20 0.26085 -0.00587 -0.06569 -0.05160 -0.11445 0.14640 D21 3.08585 -0.00037 0.05017 0.01076 0.07077 -3.12656 D22 0.94790 -0.00343 0.00796 -0.01470 0.00208 0.94998 D23 -1.12776 0.00047 0.03785 0.01740 0.06205 -1.06571 D24 1.56879 -0.00892 -0.05089 -0.12401 -0.17734 1.39145 D25 -0.56916 -0.01199 -0.09310 -0.14946 -0.24603 -0.81519 D26 -2.64482 -0.00809 -0.06322 -0.11737 -0.18606 -2.83088 D27 0.65346 0.01152 0.07269 0.13386 0.20320 0.85666 D28 -1.48449 0.00846 0.03047 0.10840 0.13451 -1.34998 D29 2.72303 0.01236 0.06036 0.14050 0.19448 2.91751 Item Value Threshold Converged? Maximum Force 0.017285 0.000450 NO RMS Force 0.006490 0.000300 NO Maximum Displacement 0.427268 0.001800 NO RMS Displacement 0.116342 0.001200 NO Predicted change in Energy=-2.146697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048665 -0.131045 0.238616 2 1 0 0.085472 -0.229948 1.307247 3 1 0 0.986344 -0.175675 -0.283160 4 6 0 -1.072951 0.013787 -0.398860 5 1 0 -2.006352 0.040425 0.139304 6 6 0 -1.310293 -0.791125 -4.286663 7 1 0 -1.375577 -1.591293 -5.001341 8 6 0 -1.185567 0.426080 -4.748809 9 1 0 -1.095552 1.317805 -4.159677 10 1 0 -1.116677 0.549671 -5.812033 11 6 0 -1.229150 -1.271371 -2.826659 12 1 0 -1.846499 -2.124146 -3.207201 13 1 0 -2.020670 -1.550518 -2.076821 14 6 0 -1.177338 0.141827 -1.910520 15 1 0 -2.024166 0.777101 -2.160908 16 1 0 -0.267695 0.595777 -2.278778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073829 0.000000 3 H 1.074004 1.828637 0.000000 4 C 1.298220 2.076573 2.071227 0.000000 5 H 2.064548 2.411000 3.030084 1.077761 0.000000 6 C 4.770810 5.792660 4.656324 3.977339 4.556881 7 H 5.622983 6.617115 5.462954 4.883717 5.430158 8 C 5.167991 6.222679 5.002132 4.370894 4.971526 9 H 4.770051 5.803242 4.646736 3.980542 4.576297 10 H 6.199335 7.262033 5.959636 5.439809 6.038980 11 C 3.511278 4.461163 3.546597 2.751406 3.334935 12 H 4.408827 5.263149 4.513485 3.613296 3.988737 13 H 3.414425 4.199007 3.761588 2.482090 2.728098 14 C 2.489243 3.476627 2.725918 1.520660 2.213443 15 H 3.298344 4.182442 3.673811 2.142958 2.415364 16 H 2.639248 3.696773 2.479968 2.126321 3.029599 6 7 8 9 10 6 C 0.000000 7 H 1.074846 0.000000 8 C 1.307947 2.041977 0.000000 9 H 2.123635 3.041325 1.072544 0.000000 10 H 2.040092 2.303905 1.072598 1.822294 0.000000 11 C 1.539101 2.202959 2.564741 2.915238 3.498757 12 H 1.797137 1.929932 3.052383 3.649405 3.803563 13 H 2.442277 2.995100 3.426931 3.663524 4.379476 14 C 2.556195 3.549109 2.852499 2.539354 3.923241 15 H 2.736382 3.754733 2.742936 2.269309 3.769082 16 H 2.653697 3.663744 2.640518 2.178176 3.634114 11 12 13 14 15 11 C 0.000000 12 H 1.119445 0.000000 13 H 1.125471 1.279509 0.000000 14 C 1.684970 2.695142 1.898129 0.000000 15 H 2.295978 3.089261 2.329140 1.087836 0.000000 16 H 2.170440 3.279111 2.778541 1.081265 1.769735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.720823 -0.156037 -0.541286 2 1 0 -3.772652 0.025014 -0.423026 3 1 0 -2.378979 -0.387094 -1.532871 4 6 0 -1.894844 -0.079514 0.457352 5 1 0 -2.252784 0.169330 1.443011 6 6 0 2.001590 0.412017 -0.171478 7 1 0 2.750246 1.137630 -0.432810 8 6 0 2.379443 -0.834917 -0.057000 9 1 0 1.745532 -1.666081 0.183157 10 1 0 3.405446 -1.065043 -0.268724 11 6 0 0.573899 0.985238 -0.127324 12 1 0 1.098278 1.925465 0.179525 13 1 0 -0.004675 1.513660 0.680579 14 6 0 -0.396812 -0.311439 0.336866 15 1 0 -0.022850 -0.741264 1.263574 16 1 0 -0.222280 -1.003705 -0.475194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7435218 1.5904040 1.4895601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1994570450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.429012450 A.U. after 15 cycles Convg = 0.4951D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020372617 -0.002854518 0.010546863 2 1 0.000485882 0.001165943 -0.000345600 3 1 0.000628942 -0.000435054 0.000732059 4 6 -0.026204413 -0.006144865 -0.017536754 5 1 0.001124692 -0.000248882 -0.000214221 6 6 -0.026058617 0.000388192 0.023360464 7 1 0.001893570 0.000599775 -0.000382394 8 6 0.006478436 0.017755748 -0.015629166 9 1 -0.002158524 -0.002594197 -0.001208622 10 1 0.001410694 0.005025879 -0.001326742 11 6 -0.006881604 0.028950068 -0.017906922 12 1 0.041313954 -0.043167216 0.034378807 13 1 -0.048171663 0.023975627 -0.019128627 14 6 0.037284700 -0.012438747 0.010498500 15 1 0.001459852 -0.011929825 -0.005397535 16 1 -0.002978519 0.001952072 -0.000440110 ------------------------------------------------------------------- Cartesian Forces: Max 0.048171663 RMS 0.017382970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032274452 RMS 0.012135154 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.34D+00 RLast= 6.72D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00050 0.00237 0.00241 0.00251 0.01267 Eigenvalues --- 0.01303 0.02682 0.02685 0.02691 0.02731 Eigenvalues --- 0.03538 0.05313 0.05854 0.06896 0.09841 Eigenvalues --- 0.11804 0.13775 0.15946 0.15978 0.15999 Eigenvalues --- 0.16004 0.16047 0.16860 0.20636 0.22141 Eigenvalues --- 0.23818 0.28014 0.29932 0.35724 0.36258 Eigenvalues --- 0.37104 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37281 0.42486 0.45311 Eigenvalues --- 0.54355 1.988491000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73047010D-02. Quartic linear search produced a step of 0.73336. Iteration 1 RMS(Cart)= 0.12516044 RMS(Int)= 0.04166999 Iteration 2 RMS(Cart)= 0.04526428 RMS(Int)= 0.01441792 Iteration 3 RMS(Cart)= 0.00283820 RMS(Int)= 0.01420113 Iteration 4 RMS(Cart)= 0.00004120 RMS(Int)= 0.01420112 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.01420112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02924 -0.00043 0.00288 0.00383 0.00672 2.03596 R2 2.02957 0.00021 0.00342 0.00491 0.00833 2.03791 R3 2.45328 0.02417 -0.03991 -0.04759 -0.08750 2.36578 R4 2.03667 -0.00109 0.00566 0.00741 0.01307 2.04974 R5 2.87363 -0.00631 -0.02383 -0.03536 -0.05919 2.81444 R6 2.03116 -0.00031 0.00426 0.00594 0.01020 2.04136 R7 2.47166 0.02575 -0.04509 -0.05441 -0.09950 2.37217 R8 2.90848 0.00301 -0.04972 -0.06007 -0.10980 2.79868 R9 2.02681 -0.00300 0.01165 0.01456 0.02621 2.05303 R10 2.02692 0.00198 0.00221 0.00434 0.00654 2.03346 R11 2.11544 -0.00159 0.04004 0.05532 0.09536 2.21081 R12 2.12683 0.01519 0.04944 0.07983 0.12927 2.25610 R13 3.18413 -0.02613 0.09804 0.11956 0.21760 3.40173 R14 2.05571 -0.00686 0.01439 0.01585 0.03024 2.08595 R15 2.04330 -0.00154 0.01513 0.02036 0.03550 2.07879 A1 2.03725 -0.00094 -0.02713 -0.03377 -0.06091 1.97633 A2 2.12769 -0.00011 0.01487 0.01795 0.03281 2.16050 A3 2.11809 0.00106 0.01218 0.01585 0.02802 2.14611 A4 2.10111 0.00026 0.00485 0.00402 0.00887 2.10998 A5 2.16137 -0.00132 0.02823 0.03606 0.06428 2.22565 A6 2.02067 0.00107 -0.03310 -0.04004 -0.07313 1.94753 A7 2.05291 -0.00451 0.02561 0.02486 0.04891 2.10182 A8 1.98412 -0.00323 -0.00687 -0.01212 -0.02009 1.96402 A9 2.24022 0.00756 -0.02262 -0.01332 -0.03722 2.20300 A10 2.19895 -0.00403 0.02260 0.02437 0.04680 2.24575 A11 2.05286 0.00702 -0.00225 0.00592 0.00349 2.05634 A12 2.03007 -0.00296 -0.02114 -0.03037 -0.05168 1.97838 A13 1.45671 0.01071 0.03083 0.03483 0.03354 1.49025 A14 2.30813 -0.03227 -0.09874 -0.17967 -0.29784 2.01029 A15 1.82936 -0.01515 0.07518 0.03894 0.09087 1.92023 A16 1.21290 -0.00130 -0.11220 -0.05801 -0.12344 1.08946 A17 2.56937 0.02957 0.06183 0.11962 0.12373 2.69310 A18 1.43781 0.01399 0.05240 0.05263 0.16875 1.60655 A19 2.06234 -0.01163 0.05612 0.06053 0.11588 2.17822 A20 1.90860 0.01044 0.01036 0.00016 0.00959 1.91819 A21 1.89248 0.00306 0.00711 0.01547 0.02876 1.92125 A22 1.91846 -0.00748 -0.00907 -0.03994 -0.05407 1.86439 A23 1.76482 0.00667 -0.06639 -0.05109 -0.11855 1.64627 A24 1.90851 -0.00086 -0.00330 0.01156 0.00150 1.91000 D1 0.00229 -0.00073 -0.00145 -0.00237 -0.00380 -0.00151 D2 -3.12905 -0.00129 0.00116 -0.00692 -0.00578 -3.13483 D3 3.12404 0.00001 -0.00852 -0.00064 -0.00915 3.11488 D4 -0.00731 -0.00056 -0.00592 -0.00519 -0.01113 -0.01843 D5 1.48488 0.00519 -0.03264 0.00269 -0.03046 1.45443 D6 -2.58692 -0.00539 0.00665 -0.00279 0.00602 -2.58089 D7 -0.50721 0.00140 0.01261 0.02036 0.03129 -0.47592 D8 -1.64689 0.00465 -0.03027 -0.00188 -0.03264 -1.67953 D9 0.56450 -0.00593 0.00901 -0.00736 0.00384 0.56833 D10 2.64420 0.00086 0.01498 0.01579 0.02911 2.67331 D11 -3.12570 -0.00052 0.00428 -0.01099 -0.00561 -3.13130 D12 -0.04143 0.00033 -0.02062 -0.01367 -0.03318 -0.07462 D13 -0.10921 -0.00270 -0.05708 -0.01750 -0.07569 -0.18490 D14 2.97506 -0.00185 -0.08198 -0.02018 -0.10327 2.87178 D15 -0.53886 0.02145 -0.06881 0.11824 0.04471 -0.49415 D16 -1.49046 -0.01475 -0.00508 0.02569 0.00931 -1.48115 D17 -3.11621 -0.00999 -0.14264 -0.02672 -0.15076 3.01622 D18 2.72375 0.02368 -0.01010 0.12231 0.10576 2.82951 D19 1.77215 -0.01253 0.05363 0.02976 0.07036 1.84251 D20 0.14640 -0.00777 -0.08394 -0.02265 -0.08970 0.05670 D21 -3.12656 -0.00741 0.05190 0.00401 0.07148 -3.05508 D22 0.94998 -0.00537 0.00153 -0.01014 0.00853 0.95851 D23 -1.06571 -0.00477 0.04551 0.01765 0.07283 -0.99288 D24 1.39145 -0.02036 -0.13005 -0.19581 -0.32823 1.06322 D25 -0.81519 -0.01832 -0.18043 -0.20997 -0.39118 -1.20637 D26 -2.83088 -0.01773 -0.13645 -0.18217 -0.32688 3.12543 D27 0.85666 0.02360 0.14902 0.17555 0.31569 1.17235 D28 -1.34998 0.02564 0.09864 0.16140 0.25274 -1.09725 D29 2.91751 0.02623 0.14262 0.18919 0.31704 -3.04863 Item Value Threshold Converged? Maximum Force 0.032274 0.000450 NO RMS Force 0.012135 0.000300 NO Maximum Displacement 0.703397 0.001800 NO RMS Displacement 0.150965 0.001200 NO Predicted change in Energy=-4.430282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086911 -0.084862 0.296507 2 1 0 0.145232 -0.144950 1.370631 3 1 0 1.044291 -0.191901 -0.188201 4 6 0 -0.983152 0.067546 -0.335188 5 1 0 -1.931044 0.147308 0.186027 6 6 0 -1.334411 -0.806480 -4.323060 7 1 0 -1.283741 -1.625075 -5.026097 8 6 0 -1.241675 0.380303 -4.721448 9 1 0 -1.265798 1.296210 -4.137640 10 1 0 -1.041364 0.545273 -5.765750 11 6 0 -1.283689 -1.263541 -2.915266 12 1 0 -1.771774 -2.248202 -3.316392 13 1 0 -2.333179 -1.589954 -2.449043 14 6 0 -1.160716 0.153091 -1.811427 15 1 0 -2.008491 0.818525 -2.050030 16 1 0 -0.245405 0.544062 -2.279886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077383 0.000000 3 H 1.078414 1.800131 0.000000 4 C 1.251919 2.056265 2.049254 0.000000 5 H 2.034269 2.408241 3.017901 1.084678 0.000000 6 C 4.886849 5.919889 4.809676 4.097612 4.647316 7 H 5.707982 6.719440 5.556884 4.995993 5.543156 8 C 5.211660 6.269995 5.109147 4.404989 4.961132 9 H 4.837235 5.865918 4.811346 4.006013 4.522900 10 H 6.198471 7.267211 6.000203 5.451845 6.031050 11 C 3.685555 4.654243 3.742297 2.918719 3.468081 12 H 4.603020 5.483318 4.684461 3.856448 4.246266 13 H 3.957295 4.777077 4.298053 3.006370 3.181726 14 C 2.461012 3.452509 2.759698 1.489338 2.140855 15 H 3.273080 4.155446 3.715756 2.134472 2.335911 16 H 2.672785 3.735453 2.565170 2.133819 3.013224 6 7 8 9 10 6 C 0.000000 7 H 1.080244 0.000000 8 C 1.255296 2.028823 0.000000 9 H 2.111965 3.053454 1.086416 0.000000 10 H 1.998617 2.305698 1.076061 1.806936 0.000000 11 C 1.480999 2.141568 2.442597 2.836695 3.384640 12 H 1.811967 1.884026 3.027247 3.673324 3.786338 13 H 2.263473 2.782762 3.199550 3.510072 4.150726 14 C 2.694299 3.675747 2.920001 2.594038 3.975516 15 H 2.874316 3.918344 2.813631 2.266692 3.849231 16 H 2.680384 3.650339 2.642082 2.249040 3.575585 11 12 13 14 15 11 C 0.000000 12 H 1.169908 0.000000 13 H 1.193876 1.225056 0.000000 14 C 1.800119 2.899055 2.195320 0.000000 15 H 2.368326 3.326337 2.462804 1.103837 0.000000 16 H 2.179259 3.346772 2.990224 1.100049 1.799066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.784493 -0.089510 -0.530267 2 1 0 -3.840539 0.083773 -0.405790 3 1 0 -2.497614 -0.248403 -1.557608 4 6 0 -1.961912 -0.083003 0.413460 5 1 0 -2.284322 0.104638 1.431973 6 6 0 2.068138 0.366210 -0.175890 7 1 0 2.805388 1.065545 -0.542387 8 6 0 2.349626 -0.851585 -0.059669 9 1 0 1.716125 -1.665110 0.282608 10 1 0 3.316219 -1.178429 -0.401395 11 6 0 0.717515 0.965615 -0.076429 12 1 0 1.281773 1.977231 0.087676 13 1 0 0.499757 1.562295 0.934459 14 6 0 -0.490967 -0.303158 0.336145 15 1 0 -0.135615 -0.795006 1.258245 16 1 0 -0.248610 -0.933946 -0.531885 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8392411 1.5247578 1.4340107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0114680694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.453627427 A.U. after 13 cycles Convg = 0.6438D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.096323178 -0.014243547 0.050514845 2 1 -0.004087173 0.002277443 -0.002116047 3 1 -0.002449995 0.000492893 -0.001958778 4 6 -0.107855492 -0.004704603 -0.042320250 5 1 0.006739231 -0.000992133 0.003037929 6 6 -0.007280252 -0.053165512 0.035177827 7 1 0.000512898 0.007378468 -0.003853221 8 6 0.015584411 0.104376467 -0.056961337 9 1 0.000738731 -0.014099192 -0.001273883 10 1 -0.006284325 0.006413055 -0.002436082 11 6 -0.098145260 -0.008222431 0.024040623 12 1 0.074704809 -0.035036669 0.055307678 13 1 -0.009993083 0.048417772 -0.018311488 14 6 0.044150660 -0.021490698 -0.044255529 15 1 0.010189727 -0.021031710 -0.003411488 16 1 -0.012848066 0.003630397 0.008819199 ------------------------------------------------------------------- Cartesian Forces: Max 0.107855492 RMS 0.038873506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111409714 RMS 0.024590256 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 5.56D-01 RLast= 1.02D+00 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00237 0.00241 0.00898 0.01311 Eigenvalues --- 0.01350 0.02653 0.02683 0.02697 0.02700 Eigenvalues --- 0.02979 0.04899 0.05334 0.10431 0.10754 Eigenvalues --- 0.13545 0.14022 0.15903 0.15998 0.16002 Eigenvalues --- 0.16042 0.16117 0.16906 0.20795 0.22155 Eigenvalues --- 0.23299 0.28085 0.30366 0.35536 0.35887 Eigenvalues --- 0.36474 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37265 0.41456 0.44104 Eigenvalues --- 0.54209 1.634431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.31951759D-02. Quartic linear search produced a step of -0.11623. Iteration 1 RMS(Cart)= 0.06375006 RMS(Int)= 0.00491731 Iteration 2 RMS(Cart)= 0.00425513 RMS(Int)= 0.00177043 Iteration 3 RMS(Cart)= 0.00005268 RMS(Int)= 0.00177025 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00177025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 -0.00246 -0.00078 0.00058 -0.00021 2.03575 R2 2.03791 -0.00134 -0.00097 0.00252 0.00155 2.03946 R3 2.36578 0.10157 0.01017 0.03790 0.04807 2.41385 R4 2.04974 -0.00450 -0.00152 0.00191 0.00039 2.05014 R5 2.81444 0.00673 0.00688 -0.01305 -0.00617 2.80827 R6 2.04136 -0.00306 -0.00119 0.00084 -0.00035 2.04102 R7 2.37217 0.11141 0.01156 0.03764 0.04921 2.42138 R8 2.79868 0.04349 0.01276 0.00319 0.01595 2.81464 R9 2.05303 -0.01259 -0.00305 0.00089 -0.00216 2.05087 R10 2.03346 0.00218 -0.00076 0.00380 0.00303 2.03649 R11 2.21081 -0.02064 -0.01108 0.02652 0.01544 2.22625 R12 2.25610 -0.01160 -0.01503 0.02627 0.01125 2.26734 R13 3.40173 -0.06149 -0.02529 0.03961 0.01431 3.41605 R14 2.08595 -0.01977 -0.00351 -0.00161 -0.00512 2.08083 R15 2.07879 -0.01316 -0.00413 0.00247 -0.00165 2.07714 A1 1.97633 0.00480 0.00708 -0.01662 -0.00954 1.96679 A2 2.16050 -0.00371 -0.00381 0.00673 0.00292 2.16342 A3 2.14611 -0.00106 -0.00326 0.00996 0.00670 2.15281 A4 2.10998 -0.00051 -0.00103 0.00067 -0.00036 2.10962 A5 2.22565 -0.01117 -0.00747 0.01012 0.00264 2.22829 A6 1.94753 0.01168 0.00850 -0.01076 -0.00226 1.94527 A7 2.10182 -0.01876 -0.00568 -0.00380 -0.00941 2.09241 A8 1.96402 -0.00207 0.00234 0.00652 0.00890 1.97293 A9 2.20300 0.02138 0.00433 -0.00236 0.00203 2.20502 A10 2.24575 -0.01278 -0.00544 -0.00198 -0.00749 2.23826 A11 2.05634 0.01270 -0.00041 0.02017 0.01970 2.07604 A12 1.97838 0.00039 0.00601 -0.01685 -0.01091 1.96748 A13 1.49025 0.03466 -0.00390 0.13848 0.14056 1.63081 A14 2.01029 -0.01190 0.03462 -0.02123 0.01197 2.02226 A15 1.92023 -0.03579 -0.01056 -0.01671 -0.02272 1.89750 A16 1.08946 0.01482 0.01435 -0.01989 -0.00440 1.08507 A17 2.69310 0.01070 -0.01438 -0.04522 -0.06272 2.63039 A18 1.60655 -0.00179 -0.01961 -0.00849 -0.02889 1.57766 A19 2.17822 -0.02900 -0.01347 0.00749 -0.00592 2.17230 A20 1.91819 0.01773 -0.00111 0.02596 0.02478 1.94298 A21 1.92125 0.00157 -0.00334 0.01490 0.01082 1.93206 A22 1.86439 -0.00393 0.00628 -0.01348 -0.00685 1.85754 A23 1.64627 0.01797 0.01378 -0.03954 -0.02568 1.62059 A24 1.91000 -0.00377 -0.00017 -0.00515 -0.00501 1.90499 D1 -0.00151 -0.00093 0.00044 -0.00673 -0.00629 -0.00780 D2 -3.13483 -0.00185 0.00067 -0.01206 -0.01138 3.13697 D3 3.11488 0.00053 0.00106 -0.00310 -0.00204 3.11284 D4 -0.01843 -0.00040 0.00129 -0.00843 -0.00713 -0.02557 D5 1.45443 0.00817 0.00354 -0.01512 -0.01160 1.44283 D6 -2.58089 -0.00679 -0.00070 0.00181 0.00087 -2.58002 D7 -0.47592 0.00087 -0.00364 0.02150 0.01813 -0.45779 D8 -1.67953 0.00735 0.00379 -0.02007 -0.01631 -1.69583 D9 0.56833 -0.00761 -0.00045 -0.00315 -0.00383 0.56450 D10 2.67331 0.00005 -0.00338 0.01654 0.01342 2.68673 D11 -3.13130 -0.00065 0.00065 0.00155 0.00214 -3.12916 D12 -0.07462 0.00441 0.00386 0.02184 0.02564 -0.04898 D13 -0.18490 0.00258 0.00880 0.00467 0.01353 -0.17137 D14 2.87178 0.00765 0.01200 0.02496 0.03703 2.90881 D15 -0.49415 0.02144 -0.00520 0.00539 0.00527 -0.48888 D16 -1.48115 -0.02224 -0.00108 -0.06525 -0.06570 -1.54685 D17 3.01622 0.00564 0.01752 -0.03557 -0.02390 2.99232 D18 2.82951 0.02030 -0.01229 0.00339 -0.00373 2.82578 D19 1.84251 -0.02338 -0.00818 -0.06725 -0.07470 1.76780 D20 0.05670 0.00450 0.01043 -0.03757 -0.03290 0.02379 D21 -3.05508 -0.00214 -0.00831 0.09970 0.08957 -2.96551 D22 0.95851 0.00312 -0.00099 0.06747 0.06460 1.02311 D23 -0.99288 0.00152 -0.00847 0.08974 0.08004 -0.91284 D24 1.06322 -0.02561 0.03815 -0.17978 -0.13982 0.92340 D25 -1.20637 -0.02036 0.04547 -0.21201 -0.16479 -1.37117 D26 3.12543 -0.02195 0.03799 -0.18974 -0.14935 2.97607 D27 1.17235 0.01992 -0.03669 0.13037 0.09317 1.26552 D28 -1.09725 0.02517 -0.02938 0.09814 0.06820 -1.02905 D29 -3.04863 0.02358 -0.03685 0.12041 0.08364 -2.96500 Item Value Threshold Converged? Maximum Force 0.111410 0.000450 NO RMS Force 0.024590 0.000300 NO Maximum Displacement 0.222981 0.001800 NO RMS Displacement 0.063021 0.001200 NO Predicted change in Energy=-1.971398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116973 -0.078087 0.269774 2 1 0 0.208287 -0.126944 1.342059 3 1 0 1.066282 -0.177780 -0.233834 4 6 0 -0.993481 0.060492 -0.346117 5 1 0 -1.928100 0.130776 0.200257 6 6 0 -1.304572 -0.810170 -4.322993 7 1 0 -1.221671 -1.613645 -5.039988 8 6 0 -1.192626 0.405868 -4.710991 9 1 0 -1.241730 1.309418 -4.111819 10 1 0 -0.970835 0.604619 -5.746690 11 6 0 -1.329013 -1.287823 -2.912430 12 1 0 -1.801406 -2.328467 -3.198396 13 1 0 -2.411633 -1.552594 -2.468114 14 6 0 -1.214091 0.142810 -1.813414 15 1 0 -2.072091 0.789803 -2.053659 16 1 0 -0.318298 0.529076 -2.319910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 H 1.079234 1.795043 0.000000 4 C 1.277354 2.080701 2.076537 0.000000 5 H 2.056886 2.436038 3.041375 1.084886 0.000000 6 C 4.863152 5.903249 4.768866 4.082936 4.661968 7 H 5.687133 6.707129 5.513216 4.988710 5.567963 8 C 5.172744 6.235853 5.048589 4.383043 4.973625 9 H 4.792662 5.823270 4.751573 3.975168 4.522643 10 H 6.152012 7.223287 5.929045 5.427962 6.042107 11 C 3.698752 4.670291 3.760920 2.918305 3.472773 12 H 4.557696 5.431510 4.651636 3.807278 4.196995 13 H 4.007998 4.838789 4.356376 3.019283 3.191824 14 C 2.481975 3.471734 2.792481 1.486071 2.136545 15 H 3.308108 4.191831 3.754646 2.147322 2.352698 16 H 2.695287 3.757349 2.601619 2.138060 3.016843 6 7 8 9 10 6 C 0.000000 7 H 1.080059 0.000000 8 C 1.281337 2.046343 0.000000 9 H 2.131008 3.066952 1.085274 0.000000 10 H 2.034680 2.341590 1.077666 1.800812 0.000000 11 C 1.489441 2.155036 2.474270 2.862135 3.426756 12 H 1.953660 2.058767 3.183574 3.792332 3.973241 13 H 2.284152 2.834478 3.217459 3.501649 4.180732 14 C 2.685953 3.673686 2.909572 2.577674 3.967757 15 H 2.880777 3.926568 2.825292 2.279369 3.858177 16 H 2.603585 3.578570 2.548901 2.161619 3.489173 11 12 13 14 15 11 C 0.000000 12 H 1.178079 0.000000 13 H 1.199827 1.227871 0.000000 14 C 1.807694 2.893151 2.176495 0.000000 15 H 2.367738 3.332762 2.402890 1.101127 0.000000 16 H 2.161886 3.337200 2.955903 1.099174 1.792946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.766069 -0.142540 -0.562471 2 1 0 -3.828476 0.014668 -0.478224 3 1 0 -2.456420 -0.361037 -1.572977 4 6 0 -1.952494 -0.059203 0.418746 5 1 0 -2.304717 0.188908 1.414415 6 6 0 2.059102 0.356387 -0.217451 7 1 0 2.801826 1.012883 -0.646288 8 6 0 2.326980 -0.884789 -0.045555 9 1 0 1.685314 -1.660700 0.359472 10 1 0 3.280114 -1.263412 -0.376532 11 6 0 0.720632 0.996680 -0.087224 12 1 0 1.170499 2.080688 0.014839 13 1 0 0.522192 1.591473 0.935726 14 6 0 -0.480728 -0.263856 0.398101 15 1 0 -0.121801 -0.686225 1.349551 16 1 0 -0.193074 -0.933319 -0.424856 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2502694 1.5374310 1.4446828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9570815952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.484368372 A.U. after 12 cycles Convg = 0.8108D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060240033 -0.007984113 0.026783190 2 1 -0.006048419 0.001711825 -0.001964919 3 1 -0.004194462 0.001038088 -0.003268972 4 6 -0.070968302 -0.008148816 -0.017379407 5 1 0.007939474 -0.000905819 0.003977973 6 6 -0.004704818 -0.028347323 0.026106824 7 1 -0.000619630 0.005799480 -0.001437947 8 6 0.011371665 0.064346992 -0.038082937 9 1 0.000161553 -0.013593905 -0.001074406 10 1 -0.005128789 0.002112077 -0.000702678 11 6 -0.105466007 -0.007496450 0.021707961 12 1 0.078193589 -0.016948482 0.044598280 13 1 -0.005955000 0.049444586 -0.024458869 14 6 0.047665018 -0.026158542 -0.045461658 15 1 0.009049860 -0.019866025 -0.001087594 16 1 -0.011535766 0.004996427 0.011745162 ------------------------------------------------------------------- Cartesian Forces: Max 0.105466007 RMS 0.031079281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062800539 RMS 0.017766227 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.56D+00 RLast= 3.95D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00237 0.00240 0.00700 0.01239 Eigenvalues --- 0.01315 0.02443 0.02683 0.02688 0.02694 Eigenvalues --- 0.02994 0.03838 0.05306 0.08518 0.11001 Eigenvalues --- 0.13230 0.13976 0.15924 0.15988 0.16002 Eigenvalues --- 0.16026 0.16104 0.17116 0.21715 0.22243 Eigenvalues --- 0.22961 0.28872 0.31634 0.35589 0.36246 Eigenvalues --- 0.36304 0.37205 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37271 0.41017 0.49254 Eigenvalues --- 0.54625 1.104421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.63325514D-02. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13853937 RMS(Int)= 0.06965173 Iteration 2 RMS(Cart)= 0.05071133 RMS(Int)= 0.03399286 Iteration 3 RMS(Cart)= 0.02716909 RMS(Int)= 0.02725211 Iteration 4 RMS(Cart)= 0.00349533 RMS(Int)= 0.02721019 Iteration 5 RMS(Cart)= 0.00034647 RMS(Int)= 0.02720963 Iteration 6 RMS(Cart)= 0.00005050 RMS(Int)= 0.02720962 Iteration 7 RMS(Cart)= 0.00000586 RMS(Int)= 0.02720962 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.02720962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 -0.00255 -0.00041 -0.00496 -0.00537 2.03038 R2 2.03946 -0.00226 0.00310 -0.00578 -0.00268 2.03678 R3 2.41385 0.05442 0.09613 -0.00065 0.09548 2.50933 R4 2.05014 -0.00490 0.00078 -0.00893 -0.00814 2.04199 R5 2.80827 0.00690 -0.01235 0.02029 0.00795 2.81621 R6 2.04102 -0.00341 -0.00070 -0.00600 -0.00670 2.03431 R7 2.42138 0.06280 0.09842 0.00482 0.10324 2.52462 R8 2.81464 0.02413 0.03191 -0.02229 0.00962 2.82425 R9 2.05087 -0.01192 -0.00432 -0.01591 -0.02023 2.03064 R10 2.03649 0.00001 0.00607 -0.00556 0.00051 2.03701 R11 2.22625 -0.02721 0.03088 -0.05504 -0.02416 2.20208 R12 2.26734 -0.01460 0.02249 -0.03163 -0.00914 2.25820 R13 3.41605 -0.05794 0.02863 -0.06531 -0.03668 3.37936 R14 2.08083 -0.01849 -0.01024 -0.03056 -0.04080 2.04002 R15 2.07714 -0.01306 -0.00330 -0.02255 -0.02586 2.05128 A1 1.96679 0.00740 -0.01909 0.04062 0.02151 1.98830 A2 2.16342 -0.00479 0.00584 -0.02360 -0.01777 2.14564 A3 2.15281 -0.00259 0.01340 -0.01703 -0.00364 2.14917 A4 2.10962 -0.00149 -0.00072 -0.02127 -0.02200 2.08762 A5 2.22829 -0.01232 0.00529 -0.03741 -0.03213 2.19616 A6 1.94527 0.01381 -0.00452 0.05867 0.05414 1.99941 A7 2.09241 -0.01572 -0.01881 -0.02019 -0.03988 2.05253 A8 1.97293 -0.00508 0.01781 -0.00835 0.00872 1.98165 A9 2.20502 0.02136 0.00405 0.03625 0.03950 2.24453 A10 2.23826 -0.01034 -0.01497 -0.02951 -0.04507 2.19319 A11 2.07604 0.00731 0.03940 -0.00262 0.03619 2.11224 A12 1.96748 0.00321 -0.02182 0.03269 0.01028 1.97776 A13 1.63081 0.01752 0.28112 0.08019 0.39263 2.02344 A14 2.02226 -0.01832 0.02394 -0.12205 -0.11940 1.90285 A15 1.89750 -0.01109 -0.04545 0.06447 0.03066 1.92816 A16 1.08507 0.01729 -0.00879 0.04058 0.15231 1.23737 A17 2.63039 0.00120 -0.12543 -0.14264 -0.32660 2.30379 A18 1.57766 -0.00708 -0.05778 -0.12491 -0.12246 1.45520 A19 2.17230 -0.02607 -0.01184 -0.04060 -0.05257 2.11973 A20 1.94298 0.01476 0.04957 -0.00316 0.04401 1.98698 A21 1.93206 -0.00108 0.02163 -0.00430 0.01744 1.94950 A22 1.85754 -0.00307 -0.01371 -0.03204 -0.04591 1.81163 A23 1.62059 0.01967 -0.05136 0.09713 0.04676 1.66735 A24 1.90499 -0.00297 -0.01003 0.00064 -0.00994 1.89505 D1 -0.00780 -0.00047 -0.01258 0.01041 -0.00218 -0.00998 D2 3.13697 -0.00111 -0.02277 0.01891 -0.00385 3.13312 D3 3.11284 0.00068 -0.00408 0.00998 0.00589 3.11873 D4 -0.02557 0.00004 -0.01427 0.01848 0.00422 -0.02135 D5 1.44283 0.00879 -0.02320 0.06607 0.04327 1.48610 D6 -2.58002 -0.00625 0.00174 -0.03314 -0.03241 -2.61243 D7 -0.45779 -0.00068 0.03626 -0.03744 -0.00055 -0.45834 D8 -1.69583 0.00822 -0.03261 0.07402 0.04179 -1.65405 D9 0.56450 -0.00682 -0.00767 -0.02519 -0.03389 0.53061 D10 2.68673 -0.00125 0.02685 -0.02950 -0.00203 2.68470 D11 -3.12916 -0.00105 0.00428 -0.02393 -0.01899 3.13504 D12 -0.04898 0.00297 0.05128 -0.01038 0.04156 -0.00742 D13 -0.17137 0.00216 0.02706 0.02961 0.05601 -0.11536 D14 2.90881 0.00618 0.07405 0.04317 0.11656 3.02537 D15 -0.48888 0.01577 0.01055 0.07657 0.13856 -0.35032 D16 -1.54685 -0.01666 -0.13140 -0.03609 -0.15525 -1.70211 D17 2.99232 0.00575 -0.04780 0.12949 0.01944 3.01176 D18 2.82578 0.01395 -0.00746 0.02762 0.07065 2.89643 D19 1.76780 -0.01848 -0.14941 -0.08503 -0.22316 1.54464 D20 0.02379 0.00392 -0.06581 0.08054 -0.04847 -0.02468 D21 -2.96551 -0.00297 0.17914 -0.07372 0.08102 -2.88449 D22 1.02311 0.00352 0.12919 0.00955 0.11264 1.13574 D23 -0.91284 0.00057 0.16007 -0.01832 0.11660 -0.79624 D24 0.92340 -0.02825 -0.27964 -0.17502 -0.39846 0.52494 D25 -1.37117 -0.02177 -0.32959 -0.09175 -0.36684 -1.73801 D26 2.97607 -0.02471 -0.29871 -0.11963 -0.36289 2.61319 D27 1.26552 0.02145 0.18634 0.09339 0.25039 1.51591 D28 -1.02905 0.02793 0.13639 0.17666 0.28201 -0.74704 D29 -2.96500 0.02499 0.16727 0.14879 0.28597 -2.67903 Item Value Threshold Converged? Maximum Force 0.062801 0.000450 NO RMS Force 0.017766 0.000300 NO Maximum Displacement 0.868177 0.001800 NO RMS Displacement 0.161440 0.001200 NO Predicted change in Energy=-7.249284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148709 -0.129765 0.243408 2 1 0 0.266668 -0.242721 1.305353 3 1 0 1.078362 -0.129165 -0.301969 4 6 0 -1.037096 -0.015631 -0.343201 5 1 0 -1.934905 -0.044426 0.257429 6 6 0 -1.247643 -0.811444 -4.328397 7 1 0 -1.165710 -1.626760 -5.026556 8 6 0 -1.127808 0.429346 -4.808911 9 1 0 -1.193191 1.333576 -4.232027 10 1 0 -0.948561 0.604156 -5.857369 11 6 0 -1.360261 -1.253365 -2.905145 12 1 0 -1.707437 -2.353258 -2.738976 13 1 0 -2.512426 -1.256145 -2.588115 14 6 0 -1.274764 0.153591 -1.804638 15 1 0 -2.164051 0.718697 -2.039625 16 1 0 -0.427893 0.620669 -2.297525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074431 0.000000 3 H 1.077817 1.804224 0.000000 4 C 1.327882 2.114025 2.118903 0.000000 5 H 2.085407 2.446301 3.065922 1.080576 0.000000 6 C 4.828652 5.861375 4.699779 4.069328 4.700047 7 H 5.633933 6.637797 5.440622 4.954401 5.569196 8 C 5.240995 6.307176 5.048926 4.488742 5.152055 9 H 4.896077 5.939569 4.769163 4.119186 4.754392 10 H 6.241964 7.314272 5.958914 5.549597 6.227703 11 C 3.667812 4.625645 3.739951 2.863560 3.434184 12 H 4.157380 4.970720 4.318133 3.413737 3.789577 13 H 4.045725 4.889733 4.403442 2.958904 3.146254 14 C 2.510191 3.493583 2.806273 1.490276 2.174194 15 H 3.358718 4.245186 3.775124 2.164976 2.431321 16 H 2.711449 3.769428 2.610229 2.143686 3.039938 6 7 8 9 10 6 C 0.000000 7 H 1.076513 0.000000 8 C 1.335969 2.067940 0.000000 9 H 2.147873 3.065227 1.074571 0.000000 10 H 2.105025 2.390479 1.077939 1.798231 0.000000 11 C 1.494531 2.162790 2.551446 2.912180 3.512194 12 H 2.261606 2.460546 3.516175 4.010785 4.364237 13 H 2.196820 2.810159 3.112874 3.339084 4.073624 14 C 2.702107 3.682702 3.020479 2.700228 4.090727 15 H 2.901656 3.926781 2.970937 2.475332 4.008204 16 H 2.616749 3.611499 2.614106 2.199140 3.597758 11 12 13 14 15 11 C 0.000000 12 H 1.165293 0.000000 13 H 1.194989 1.369096 0.000000 14 C 1.788281 2.710071 2.032978 0.000000 15 H 2.298746 3.183473 2.078992 1.079535 0.000000 16 H 2.179568 3.267469 2.819956 1.085490 1.757944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.745355 -0.245769 -0.608278 2 1 0 -3.804981 -0.069069 -0.589021 3 1 0 -2.381389 -0.617716 -1.552140 4 6 0 -1.955505 -0.012768 0.433411 5 1 0 -2.378387 0.380550 1.346711 6 6 0 2.030582 0.386359 -0.281601 7 1 0 2.736024 1.048239 -0.753986 8 6 0 2.426964 -0.864830 -0.032164 9 1 0 1.833726 -1.628134 0.437025 10 1 0 3.415858 -1.198485 -0.301824 11 6 0 0.672868 0.986457 -0.108055 12 1 0 0.621027 2.149915 -0.147865 13 1 0 0.574258 1.411837 1.004297 14 6 0 -0.483953 -0.243346 0.481268 15 1 0 -0.113443 -0.495664 1.463334 16 1 0 -0.176301 -1.018088 -0.214011 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8859347 1.5156882 1.4363298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0509006685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.564057493 A.U. after 13 cycles Convg = 0.6567D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005474930 0.000656833 -0.006859903 2 1 -0.005028422 0.000287013 -0.000260210 3 1 -0.004373379 0.001309969 -0.002968546 4 6 0.001564250 -0.011134388 0.011059253 5 1 0.004470667 -0.000335153 0.001106958 6 6 0.013567840 0.007886163 -0.003493011 7 1 -0.000953236 0.000897138 -0.001547651 8 6 -0.001644241 -0.011246384 0.001679904 9 1 0.001153023 -0.005050127 0.003463223 10 1 -0.003380892 -0.004490377 0.001798195 11 6 -0.131473299 0.013439768 0.056697376 12 1 0.073426565 0.017874373 0.004743649 13 1 0.013421005 0.021572725 -0.035892872 14 6 0.045958254 -0.035260103 -0.042414079 15 1 0.000731062 -0.003930949 0.002833331 16 1 -0.001964266 0.007523499 0.010054381 ------------------------------------------------------------------- Cartesian Forces: Max 0.131473299 RMS 0.026832242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047341920 RMS 0.012861616 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.10D+00 RLast= 1.08D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00237 0.00241 0.01096 0.01269 Eigenvalues --- 0.01279 0.02426 0.02682 0.02683 0.02693 Eigenvalues --- 0.03288 0.04503 0.05278 0.08451 0.10547 Eigenvalues --- 0.13019 0.13836 0.15998 0.16002 0.16058 Eigenvalues --- 0.16085 0.16148 0.17280 0.22109 0.22514 Eigenvalues --- 0.22756 0.28751 0.31591 0.34170 0.35550 Eigenvalues --- 0.36182 0.37222 0.37227 0.37230 0.37230 Eigenvalues --- 0.37235 0.37252 0.37405 0.37832 0.43371 Eigenvalues --- 0.54488 1.368691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.47276813D-02. Quartic linear search produced a step of 0.66743. Iteration 1 RMS(Cart)= 0.17286860 RMS(Int)= 0.06537606 Iteration 2 RMS(Cart)= 0.06762052 RMS(Int)= 0.04240151 Iteration 3 RMS(Cart)= 0.02294966 RMS(Int)= 0.04010264 Iteration 4 RMS(Cart)= 0.00202807 RMS(Int)= 0.04009098 Iteration 5 RMS(Cart)= 0.00028186 RMS(Int)= 0.04009075 Iteration 6 RMS(Cart)= 0.00004222 RMS(Int)= 0.04009075 Iteration 7 RMS(Cart)= 0.00000611 RMS(Int)= 0.04009075 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.04009075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 -0.00084 -0.00359 -0.00113 -0.00471 2.02567 R2 2.03678 -0.00227 -0.00179 -0.00415 -0.00594 2.03084 R3 2.50933 -0.01794 0.06373 -0.00018 0.06355 2.57288 R4 2.04199 -0.00309 -0.00544 -0.00572 -0.01116 2.03083 R5 2.81621 0.00167 0.00530 0.00398 0.00928 2.82549 R6 2.03431 0.00025 -0.00447 0.00265 -0.00182 2.03250 R7 2.52462 -0.02215 0.06891 -0.01406 0.05485 2.57946 R8 2.82425 -0.00470 0.00642 -0.01153 -0.00511 2.81914 R9 2.03064 -0.00246 -0.01350 0.00052 -0.01298 2.01767 R10 2.03701 -0.00304 0.00034 -0.00722 -0.00688 2.03013 R11 2.20208 -0.03807 -0.01613 -0.08638 -0.10251 2.09958 R12 2.25820 -0.02251 -0.00610 -0.06945 -0.07555 2.18265 R13 3.37936 -0.04734 -0.02448 -0.11536 -0.13985 3.23952 R14 2.04002 -0.00328 -0.02723 0.00068 -0.02656 2.01347 R15 2.05128 -0.00286 -0.01726 -0.00162 -0.01888 2.03240 A1 1.98830 0.00668 0.01436 0.02153 0.03588 2.02418 A2 2.14564 -0.00341 -0.01186 -0.01009 -0.02196 2.12368 A3 2.14917 -0.00326 -0.00243 -0.01142 -0.01386 2.13532 A4 2.08762 -0.00029 -0.01468 0.00226 -0.01243 2.07520 A5 2.19616 -0.00642 -0.02145 -0.01454 -0.03599 2.16017 A6 1.99941 0.00671 0.03613 0.01228 0.04841 2.04782 A7 2.05253 -0.00123 -0.02662 0.01194 -0.01548 2.03705 A8 1.98165 0.00245 0.00582 0.04055 0.04566 2.02731 A9 2.24453 -0.00105 0.02637 -0.05281 -0.02720 2.21733 A10 2.19319 -0.00451 -0.03008 -0.01872 -0.04920 2.14399 A11 2.11224 -0.00197 0.02416 -0.01157 0.01219 2.12443 A12 1.97776 0.00648 0.00686 0.03029 0.03676 2.01452 A13 2.02344 -0.00513 0.26205 0.05558 0.24548 2.26892 A14 1.90285 -0.01719 -0.07969 0.02505 -0.08504 1.81781 A15 1.92816 0.01769 0.02046 0.07631 0.06335 1.99151 A16 1.23737 0.01784 0.10165 0.02808 0.27050 1.50788 A17 2.30379 -0.00621 -0.21798 -0.06671 -0.30507 1.99872 A18 1.45520 0.01103 -0.08174 0.13509 0.12410 1.57930 A19 2.11973 -0.02305 -0.03509 -0.07973 -0.11468 2.00505 A20 1.98698 0.00510 0.02937 -0.00245 0.02391 2.01090 A21 1.94950 -0.00212 0.01164 -0.01522 0.00027 1.94978 A22 1.81163 0.00565 -0.03064 0.04987 0.01753 1.82916 A23 1.66735 0.01911 0.03121 0.06843 0.10073 1.76809 A24 1.89505 -0.00189 -0.00664 -0.00646 -0.01484 1.88020 D1 -0.00998 0.00012 -0.00146 0.00187 0.00038 -0.00960 D2 3.13312 -0.00010 -0.00257 0.00039 -0.00214 3.13098 D3 3.11873 0.00077 0.00393 0.00507 0.00897 3.12770 D4 -0.02135 0.00055 0.00282 0.00359 0.00644 -0.01490 D5 1.48610 0.00621 0.02888 0.01754 0.04703 1.53313 D6 -2.61243 -0.00218 -0.02163 0.01339 -0.00859 -2.62102 D7 -0.45834 -0.00246 -0.00037 -0.00919 -0.00976 -0.46810 D8 -1.65405 0.00601 0.02789 0.01613 0.04459 -1.60946 D9 0.53061 -0.00237 -0.02262 0.01198 -0.01103 0.51958 D10 2.68470 -0.00266 -0.00136 -0.01060 -0.01220 2.67250 D11 3.13504 0.00046 -0.01267 0.02878 0.01687 -3.13128 D12 -0.00742 0.00145 0.02774 0.01403 0.04252 0.03510 D13 -0.11536 0.00262 0.03739 0.02773 0.06436 -0.05100 D14 3.02537 0.00360 0.07780 0.01298 0.09001 3.11539 D15 -0.35032 0.01325 0.09248 0.11545 0.28904 -0.06128 D16 -1.70211 0.00143 -0.10362 0.05931 -0.05725 -1.75936 D17 3.01176 -0.01063 0.01297 -0.12783 -0.18147 2.83029 D18 2.89643 0.01134 0.04716 0.11767 0.24490 3.14133 D19 1.54464 -0.00047 -0.14894 0.06153 -0.10140 1.44325 D20 -0.02468 -0.01253 -0.03235 -0.12561 -0.22561 -0.25029 D21 -2.88449 0.00217 0.05408 0.11216 0.11417 -2.77032 D22 1.13574 0.00825 0.07518 0.13177 0.15241 1.28815 D23 -0.79624 0.00340 0.07782 0.10829 0.13028 -0.66597 D24 0.52494 -0.02791 -0.26594 -0.20960 -0.36353 0.16141 D25 -1.73801 -0.02183 -0.24484 -0.18999 -0.32529 -2.06331 D26 2.61319 -0.02667 -0.24220 -0.21347 -0.34742 2.26576 D27 1.51591 0.01663 0.16712 0.03760 0.15101 1.66692 D28 -0.74704 0.02271 0.18822 0.05721 0.18925 -0.55779 D29 -2.67903 0.01786 0.19086 0.03372 0.16712 -2.51191 Item Value Threshold Converged? Maximum Force 0.047342 0.000450 NO RMS Force 0.012862 0.000300 NO Maximum Displacement 0.801659 0.001800 NO RMS Displacement 0.185896 0.001200 NO Predicted change in Energy=-6.138757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156310 -0.251780 0.167893 2 1 0 0.291057 -0.471037 1.208478 3 1 0 1.054424 -0.176752 -0.417501 4 6 0 -1.081880 -0.084614 -0.373076 5 1 0 -1.943604 -0.184529 0.261247 6 6 0 -1.183973 -0.831223 -4.282914 7 1 0 -0.956587 -1.675959 -4.908635 8 6 0 -1.138773 0.399011 -4.872563 9 1 0 -1.337903 1.303457 -4.341230 10 1 0 -0.919710 0.516757 -5.917677 11 6 0 -1.444292 -1.129408 -2.844560 12 1 0 -1.492351 -2.104819 -2.314757 13 1 0 -2.595633 -1.106961 -2.755371 14 6 0 -1.323210 0.234893 -1.813652 15 1 0 -2.201831 0.804284 -2.011311 16 1 0 -0.490050 0.756034 -2.250633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071937 0.000000 3 H 1.074674 1.820203 0.000000 4 C 1.361508 2.129693 2.138751 0.000000 5 H 2.103063 2.443981 3.073911 1.074671 0.000000 6 C 4.684207 5.697441 4.514440 3.981794 4.652382 7 H 5.388688 6.358264 5.144130 4.808261 5.470489 8 C 5.244708 6.307175 4.998919 4.525761 5.229176 9 H 4.998362 6.049925 4.828032 4.211714 4.874810 10 H 6.227570 7.295463 5.884734 5.579475 6.302322 11 C 3.522361 4.457803 3.611336 2.707613 3.284532 12 H 3.509329 4.273520 3.715250 2.831932 3.244525 13 H 4.104874 4.944641 4.433265 3.001994 3.221181 14 C 2.520387 3.498209 2.787801 1.495187 2.205904 15 H 3.380092 4.267080 3.755776 2.174452 2.491777 16 H 2.698654 3.752503 2.572132 2.140600 3.050741 6 7 8 9 10 6 C 0.000000 7 H 1.075551 0.000000 8 C 1.364992 2.083264 0.000000 9 H 2.141017 3.056840 1.067704 0.000000 10 H 2.135260 2.414028 1.074297 1.810792 0.000000 11 C 1.491826 2.190201 2.557773 2.858351 3.525492 12 H 2.364485 2.683127 3.596743 3.968223 4.492395 13 H 2.098144 2.765281 2.978741 3.147531 3.930059 14 C 2.693185 3.655774 3.068858 2.744211 4.133434 15 H 2.978439 4.012072 3.079140 2.534574 4.121432 16 H 2.670408 3.632798 2.724486 2.321448 3.699875 11 12 13 14 15 11 C 0.000000 12 H 1.111048 0.000000 13 H 1.155008 1.551481 0.000000 14 C 1.714278 2.398743 2.075202 0.000000 15 H 2.237707 3.009704 2.088435 1.065480 0.000000 16 H 2.195044 3.032029 2.856394 1.075498 1.729102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.672803 -0.209827 -0.681943 2 1 0 -3.718736 0.023725 -0.704854 3 1 0 -2.254782 -0.588008 -1.596909 4 6 0 -1.924648 -0.030691 0.441391 5 1 0 -2.396983 0.363311 1.322629 6 6 0 1.949455 0.464805 -0.333522 7 1 0 2.533664 1.161036 -0.908650 8 6 0 2.510195 -0.756619 -0.094991 9 1 0 2.013376 -1.524100 0.456493 10 1 0 3.499496 -1.000211 -0.435670 11 6 0 0.582000 0.917233 0.054961 12 1 0 0.078230 1.893248 -0.112486 13 1 0 0.695951 1.247590 1.155835 14 6 0 -0.467210 -0.352744 0.529373 15 1 0 -0.123963 -0.642910 1.495413 16 1 0 -0.188182 -1.126624 -0.163410 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0076076 1.5369149 1.4861567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2446577942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.627306091 A.U. after 14 cycles Convg = 0.3545D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045548617 0.006023854 -0.019987211 2 1 -0.001970589 -0.000997031 0.000769633 3 1 -0.002054546 0.001583570 -0.001635375 4 6 0.044567746 -0.007808964 0.021149089 5 1 -0.000203828 -0.000423679 0.000387432 6 6 0.027925549 0.030796458 -0.024924937 7 1 -0.002378873 -0.001540687 -0.000076347 8 6 -0.004654476 -0.046077553 0.024603077 9 1 0.000643598 0.002308491 0.003464357 10 1 -0.001369678 -0.004575279 0.001114041 11 6 -0.113811214 0.039710331 0.061011142 12 1 0.048968327 0.008808999 -0.018888150 13 1 0.019345310 0.000611869 -0.019827243 14 6 0.033905189 -0.041113630 -0.038468851 15 1 -0.009088325 0.005361433 0.005453892 16 1 0.005724427 0.007331817 0.005855453 ------------------------------------------------------------------- Cartesian Forces: Max 0.113811214 RMS 0.027614762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056355531 RMS 0.013386085 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.03D+00 RLast= 1.05D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00237 0.00240 0.01111 0.01234 Eigenvalues --- 0.01755 0.02416 0.02682 0.02686 0.02693 Eigenvalues --- 0.03745 0.04692 0.05456 0.08532 0.09207 Eigenvalues --- 0.13106 0.14115 0.15926 0.16002 0.16006 Eigenvalues --- 0.16101 0.16191 0.16988 0.18567 0.22327 Eigenvalues --- 0.22981 0.27493 0.29371 0.32740 0.35721 Eigenvalues --- 0.36112 0.37205 0.37225 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37339 0.38124 0.43847 Eigenvalues --- 0.54536 1.374071000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.05949315D-02. Quartic linear search produced a step of 0.48421. Iteration 1 RMS(Cart)= 0.13349651 RMS(Int)= 0.02125545 Iteration 2 RMS(Cart)= 0.02311400 RMS(Int)= 0.01451302 Iteration 3 RMS(Cart)= 0.00053920 RMS(Int)= 0.01450856 Iteration 4 RMS(Cart)= 0.00004261 RMS(Int)= 0.01450855 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.01450855 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01450855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 0.00070 -0.00228 0.00149 -0.00080 2.02487 R2 2.03084 -0.00072 -0.00288 -0.00112 -0.00400 2.02684 R3 2.57288 -0.05418 0.03077 -0.04692 -0.01615 2.55673 R4 2.03083 0.00043 -0.00540 0.00150 -0.00391 2.02693 R5 2.82549 0.00016 0.00449 0.01057 0.01506 2.84055 R6 2.03250 0.00075 -0.00088 0.00070 -0.00018 2.03231 R7 2.57946 -0.05636 0.02656 -0.04917 -0.02262 2.55685 R8 2.81914 -0.00433 -0.00248 0.02813 0.02566 2.84480 R9 2.01767 0.00356 -0.00628 0.00957 0.00328 2.02095 R10 2.03013 -0.00186 -0.00333 -0.00267 -0.00600 2.02413 R11 2.09958 -0.01886 -0.04964 -0.04337 -0.09301 2.00657 R12 2.18265 -0.02080 -0.03658 -0.07597 -0.11256 2.07009 R13 3.23952 -0.03804 -0.06771 -0.14510 -0.21281 3.02670 R14 2.01347 0.00935 -0.01286 0.02471 0.01185 2.02532 R15 2.03240 0.00561 -0.00914 0.01378 0.00464 2.03704 A1 2.02418 0.00324 0.01737 0.00976 0.02713 2.05131 A2 2.12368 -0.00088 -0.01064 -0.00065 -0.01129 2.11238 A3 2.13532 -0.00236 -0.00671 -0.00911 -0.01583 2.11948 A4 2.07520 -0.00031 -0.00602 0.00247 -0.00356 2.07163 A5 2.16017 0.00009 -0.01742 0.00129 -0.01615 2.14402 A6 2.04782 0.00022 0.02344 -0.00375 0.01967 2.06749 A7 2.03705 0.00408 -0.00750 0.02082 0.01292 2.04998 A8 2.02731 0.00188 0.02211 0.02424 0.04595 2.07326 A9 2.21733 -0.00586 -0.01317 -0.04389 -0.05746 2.15987 A10 2.14399 0.00080 -0.02382 -0.00278 -0.02667 2.11732 A11 2.12443 -0.00478 0.00590 -0.01305 -0.00721 2.11722 A12 2.01452 0.00398 0.01780 0.01582 0.03355 2.04807 A13 2.26892 -0.02313 0.11887 -0.10872 -0.05810 2.21083 A14 1.81781 -0.00666 -0.04118 0.06235 0.00866 1.82647 A15 1.99151 0.01383 0.03068 -0.00757 -0.01478 1.97673 A16 1.50788 0.01444 0.13098 0.01871 0.18448 1.69235 A17 1.99872 0.00421 -0.14772 0.07676 -0.09048 1.90824 A18 1.57930 0.01596 0.06009 0.10590 0.18464 1.76394 A19 2.00505 -0.01173 -0.05553 -0.04773 -0.10249 1.90257 A20 2.01090 -0.00266 0.01158 -0.03373 -0.02247 1.98843 A21 1.94978 -0.00149 0.00013 -0.00861 -0.00338 1.94640 A22 1.82916 0.00658 0.00849 0.04502 0.04891 1.87807 A23 1.76809 0.01189 0.04878 0.05325 0.10101 1.86910 A24 1.88020 -0.00016 -0.00719 0.00640 -0.00575 1.87446 D1 -0.00960 0.00060 0.00019 0.00679 0.00700 -0.00260 D2 3.13098 0.00098 -0.00104 0.01856 0.01749 -3.13471 D3 3.12770 0.00078 0.00434 0.00479 0.00916 3.13686 D4 -0.01490 0.00115 0.00312 0.01656 0.01966 0.00476 D5 1.53313 0.00350 0.02277 0.01229 0.03453 1.56766 D6 -2.62102 0.00048 -0.00416 0.00612 0.00319 -2.61783 D7 -0.46810 -0.00306 -0.00473 -0.01883 -0.02431 -0.49241 D8 -1.60946 0.00386 0.02159 0.02389 0.04499 -1.56447 D9 0.51958 0.00085 -0.00534 0.01773 0.01365 0.53322 D10 2.67250 -0.00269 -0.00591 -0.00723 -0.01385 2.65864 D11 -3.13128 0.00025 0.00817 -0.00738 0.00120 -3.13008 D12 0.03510 0.00018 0.02059 -0.00729 0.01371 0.04881 D13 -0.05100 0.00240 0.03116 0.01783 0.04859 -0.00241 D14 3.11539 0.00232 0.04358 0.01792 0.06109 -3.10671 D15 -0.06128 0.01158 0.13996 0.09821 0.25475 0.19347 D16 -1.75936 0.00623 -0.02772 0.05743 0.02350 -1.73586 D17 2.83029 -0.01301 -0.08787 -0.09083 -0.18826 2.64203 D18 3.14133 0.00938 0.11858 0.07322 0.20783 -2.93403 D19 1.44325 0.00403 -0.04910 0.03243 -0.02341 1.41983 D20 -0.25029 -0.01521 -0.10924 -0.11583 -0.23517 -0.48546 D21 -2.77032 0.00598 0.05528 0.08171 0.12059 -2.64973 D22 1.28815 0.01233 0.07380 0.12298 0.18086 1.46901 D23 -0.66597 0.00604 0.06308 0.08208 0.12437 -0.54160 D24 0.16141 -0.01908 -0.17603 -0.10285 -0.24361 -0.08220 D25 -2.06331 -0.01272 -0.15751 -0.06158 -0.18334 -2.24664 D26 2.26576 -0.01901 -0.16822 -0.10248 -0.23983 2.02593 D27 1.66692 0.00400 0.07312 -0.03558 0.02259 1.68951 D28 -0.55779 0.01035 0.09164 0.00570 0.08286 -0.47493 D29 -2.51191 0.00406 0.08092 -0.03521 0.02636 -2.48554 Item Value Threshold Converged? Maximum Force 0.056356 0.000450 NO RMS Force 0.013386 0.000300 NO Maximum Displacement 0.422179 0.001800 NO RMS Displacement 0.137196 0.001200 NO Predicted change in Energy=-3.800207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137116 -0.343514 0.058289 2 1 0 0.276106 -0.638526 1.078972 3 1 0 1.013264 -0.240695 -0.551770 4 6 0 -1.099897 -0.112716 -0.438737 5 1 0 -1.946040 -0.232960 0.209384 6 6 0 -1.120540 -0.832758 -4.192661 7 1 0 -0.764571 -1.683788 -4.745503 8 6 0 -1.153863 0.358190 -4.833916 9 1 0 -1.486827 1.246327 -4.339897 10 1 0 -0.879957 0.442481 -5.865989 11 6 0 -1.534509 -1.021913 -2.757710 12 1 0 -1.366535 -1.881412 -2.157268 13 1 0 -2.626967 -1.095191 -2.791890 14 6 0 -1.342434 0.294161 -1.865309 15 1 0 -2.210968 0.907304 -2.000804 16 1 0 -0.501385 0.832365 -2.271455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071516 0.000000 3 H 1.072557 1.833300 0.000000 4 C 1.352961 2.115018 2.120048 0.000000 5 H 2.091552 2.420455 3.055634 1.072603 0.000000 6 C 4.460004 5.456965 4.261426 3.822412 4.518762 7 H 5.068115 6.008336 4.778139 4.596624 5.296384 8 C 5.108099 6.164455 4.836515 4.420663 5.139249 9 H 4.950639 6.002062 4.776149 4.149189 4.805739 10 H 6.062120 7.123030 5.682601 5.460008 6.205072 11 C 3.344309 4.259747 3.459425 2.528470 3.097653 12 H 3.087845 3.836181 3.306511 2.480469 2.941813 13 H 4.040878 4.860037 4.358852 2.972294 3.196053 14 C 2.509168 3.486885 2.749685 1.503157 2.224084 15 H 3.364209 4.249724 3.716621 2.171399 2.501064 16 H 2.686649 3.740773 2.530403 2.147150 3.062109 6 7 8 9 10 6 C 0.000000 7 H 1.075454 0.000000 8 C 1.353024 2.080635 0.000000 9 H 2.116232 3.044954 1.069442 0.000000 10 H 2.117579 2.406205 1.071124 1.828502 0.000000 11 C 1.505402 2.232086 2.521945 2.765955 3.497755 12 H 2.302828 2.664654 3.496497 3.815900 4.403618 13 H 2.073729 2.762530 2.907271 3.029679 3.855719 14 C 2.595333 3.541431 2.975279 2.655383 4.030053 15 H 3.003512 4.042177 3.073356 2.471977 4.114281 16 H 2.616681 3.538532 2.686405 2.328285 3.635382 11 12 13 14 15 11 C 0.000000 12 H 1.061831 0.000000 13 H 1.095447 1.615419 0.000000 14 C 1.601663 2.195208 2.106865 0.000000 15 H 2.179995 2.917959 2.192911 1.071753 0.000000 16 H 2.177645 2.850633 2.916235 1.077953 1.732495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.563095 -0.041246 -0.732085 2 1 0 -3.595616 0.245161 -0.727760 3 1 0 -2.112234 -0.256341 -1.681209 4 6 0 -1.857641 -0.124733 0.419379 5 1 0 -2.351359 0.104394 1.343620 6 6 0 1.835475 0.553647 -0.295833 7 1 0 2.309292 1.349211 -0.842803 8 6 0 2.485837 -0.630929 -0.228866 9 1 0 2.066395 -1.466732 0.289987 10 1 0 3.456048 -0.758619 -0.664402 11 6 0 0.491466 0.806640 0.333348 12 1 0 -0.138305 1.645427 0.168089 13 1 0 0.712783 1.012117 1.386344 14 6 0 -0.406258 -0.513743 0.459856 15 1 0 -0.116278 -1.017865 1.360093 16 1 0 -0.145428 -1.154574 -0.366754 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1907600 1.6323232 1.6013834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5636680504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.664514195 A.U. after 13 cycles Convg = 0.5307D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042225219 0.007492293 -0.014790691 2 1 0.000959416 -0.001439576 0.000461570 3 1 0.001032332 0.001139787 0.000099641 4 6 0.042586856 0.001322122 0.019849656 5 1 -0.002920427 -0.000472424 -0.000429604 6 6 0.017359549 0.026437801 -0.019084042 7 1 -0.002726138 -0.002609464 0.001964644 8 6 -0.002210754 -0.039552928 0.021617092 9 1 0.000331687 0.003282889 -0.000976766 10 1 0.000689351 -0.000413151 -0.000382689 11 6 -0.056888396 0.038634006 0.009595178 12 1 0.034202813 -0.016193619 -0.008349447 13 1 -0.002462734 -0.000381218 -0.006086233 14 6 0.013218776 -0.023812690 -0.013278323 15 1 -0.005725322 0.004986364 0.005580072 16 1 0.004778209 0.001579808 0.004209942 ------------------------------------------------------------------- Cartesian Forces: Max 0.056888396 RMS 0.017753843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043239798 RMS 0.009477454 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 9.79D-01 RLast= 7.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00237 0.00240 0.01084 0.01221 Eigenvalues --- 0.02406 0.02679 0.02688 0.02690 0.03336 Eigenvalues --- 0.04042 0.04620 0.05574 0.06709 0.08147 Eigenvalues --- 0.11257 0.13413 0.15886 0.16001 0.16012 Eigenvalues --- 0.16087 0.16141 0.16586 0.20110 0.22316 Eigenvalues --- 0.23390 0.26937 0.29758 0.32395 0.35723 Eigenvalues --- 0.36230 0.37222 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37252 0.37429 0.38723 0.44726 Eigenvalues --- 0.54585 1.185091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.98794607D-02. Quartic linear search produced a step of 0.39230. Iteration 1 RMS(Cart)= 0.07361008 RMS(Int)= 0.00888091 Iteration 2 RMS(Cart)= 0.00690980 RMS(Int)= 0.00628095 Iteration 3 RMS(Cart)= 0.00011112 RMS(Int)= 0.00628041 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00628041 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00628041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02487 0.00096 -0.00031 0.00451 0.00420 2.02907 R2 2.02684 0.00090 -0.00157 0.00654 0.00497 2.03181 R3 2.55673 -0.04324 -0.00634 -0.05543 -0.06177 2.49496 R4 2.02693 0.00210 -0.00153 0.01007 0.00853 2.03546 R5 2.84055 0.00266 0.00591 -0.00321 0.00270 2.84325 R6 2.03231 0.00015 -0.00007 0.00372 0.00365 2.03596 R7 2.55685 -0.04186 -0.00887 -0.05659 -0.06546 2.49139 R8 2.84480 -0.00091 0.01007 0.00215 0.01221 2.85701 R9 2.02095 0.00217 0.00129 0.01417 0.01546 2.03641 R10 2.02413 0.00051 -0.00235 0.00737 0.00502 2.02915 R11 2.00657 0.01380 -0.03649 0.08167 0.04518 2.05175 R12 2.07009 0.00267 -0.04416 0.04733 0.00318 2.07327 R13 3.02670 -0.00521 -0.08349 0.01551 -0.06798 2.95873 R14 2.02532 0.00679 0.00465 0.02507 0.02972 2.05504 R15 2.03704 0.00293 0.00182 0.01753 0.01935 2.05638 A1 2.05131 -0.00088 0.01064 -0.03121 -0.02058 2.03074 A2 2.11238 0.00100 -0.00443 0.01810 0.01367 2.12605 A3 2.11948 -0.00012 -0.00621 0.01312 0.00690 2.12639 A4 2.07163 0.00020 -0.00140 0.01195 0.01053 2.08216 A5 2.14402 0.00365 -0.00634 0.03438 0.02802 2.17204 A6 2.06749 -0.00385 0.00772 -0.04638 -0.03868 2.02882 A7 2.04998 0.00125 0.00507 0.02575 0.02993 2.07991 A8 2.07326 -0.00579 0.01803 -0.01794 -0.00076 2.07250 A9 2.15987 0.00456 -0.02254 -0.00718 -0.03059 2.12928 A10 2.11732 0.00387 -0.01046 0.01836 0.00788 2.12520 A11 2.11722 -0.00247 -0.00283 0.01216 0.00932 2.12654 A12 2.04807 -0.00137 0.01316 -0.03056 -0.01741 2.03067 A13 2.21083 -0.02653 -0.02279 -0.16690 -0.20215 2.00868 A14 1.82647 -0.00076 0.00340 -0.02625 -0.01661 1.80986 A15 1.97673 0.01424 -0.00580 -0.04140 -0.06272 1.91401 A16 1.69235 0.01004 0.07237 0.05979 0.12241 1.81476 A17 1.90824 0.00494 -0.03549 0.14537 0.07372 1.98196 A18 1.76394 0.00333 0.07244 0.09164 0.15881 1.92275 A19 1.90257 0.01071 -0.04021 0.08164 0.04145 1.94402 A20 1.98843 -0.00840 -0.00881 -0.05203 -0.06073 1.92770 A21 1.94640 -0.00468 -0.00132 0.00101 -0.00035 1.94605 A22 1.87807 -0.00018 0.01919 -0.01930 -0.00092 1.87715 A23 1.86910 0.00045 0.03963 -0.01848 0.02016 1.88925 A24 1.87446 0.00258 -0.00225 0.00674 0.00246 1.87692 D1 -0.00260 0.00075 0.00275 0.00545 0.00814 0.00554 D2 -3.13471 0.00132 0.00686 0.01192 0.01884 -3.11587 D3 3.13686 0.00075 0.00359 0.01186 0.01539 -3.13093 D4 0.00476 0.00132 0.00771 0.01832 0.02610 0.03085 D5 1.56766 0.00127 0.01355 0.03311 0.04676 1.61442 D6 -2.61783 0.00316 0.00125 0.03258 0.03386 -2.58397 D7 -0.49241 -0.00322 -0.00954 0.00381 -0.00572 -0.49814 D8 -1.56447 0.00182 0.01765 0.03926 0.05692 -1.50755 D9 0.53322 0.00371 0.00535 0.03873 0.04403 0.57725 D10 2.65864 -0.00267 -0.00544 0.00996 0.00444 2.66308 D11 -3.13008 -0.00018 0.00047 -0.01956 -0.01935 3.13376 D12 0.04881 -0.00119 0.00538 -0.01790 -0.01278 0.03604 D13 -0.00241 0.00131 0.01906 0.03485 0.05417 0.05176 D14 -3.10671 0.00031 0.02397 0.03652 0.06075 -3.04596 D15 0.19347 0.00302 0.09994 0.02386 0.11006 0.30353 D16 -1.73586 0.00479 0.00922 0.05879 0.06944 -1.66642 D17 2.64203 -0.00475 -0.07385 -0.01636 -0.07846 2.56357 D18 -2.93403 0.00145 0.08153 -0.03156 0.03661 -2.89742 D19 1.41983 0.00322 -0.00919 0.00337 -0.00402 1.41582 D20 -0.48546 -0.00632 -0.09226 -0.07178 -0.15191 -0.63737 D21 -2.64973 0.00607 0.04731 -0.00442 0.04321 -2.60652 D22 1.46901 0.00988 0.07095 0.02117 0.09307 1.56208 D23 -0.54160 0.00675 0.04879 0.03197 0.08052 -0.46108 D24 -0.08220 -0.01387 -0.09557 -0.14910 -0.24983 -0.33203 D25 -2.24664 -0.01007 -0.07192 -0.12351 -0.19997 -2.44662 D26 2.02593 -0.01319 -0.09409 -0.11271 -0.21252 1.81341 D27 1.68951 -0.00023 0.00886 -0.00784 0.00580 1.69531 D28 -0.47493 0.00358 0.03251 0.01775 0.05566 -0.41927 D29 -2.48554 0.00046 0.01034 0.02855 0.04311 -2.44243 Item Value Threshold Converged? Maximum Force 0.043240 0.000450 NO RMS Force 0.009477 0.000300 NO Maximum Displacement 0.224854 0.001800 NO RMS Displacement 0.073467 0.001200 NO Predicted change in Energy=-1.815248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120665 -0.329654 0.070031 2 1 0 0.238577 -0.595959 1.103515 3 1 0 1.021990 -0.269008 -0.513036 4 6 0 -1.065873 -0.084545 -0.454538 5 1 0 -1.941398 -0.147632 0.169692 6 6 0 -1.111958 -0.817179 -4.164369 7 1 0 -0.740852 -1.669905 -4.708331 8 6 0 -1.181252 0.351398 -4.770808 9 1 0 -1.552276 1.229880 -4.268931 10 1 0 -0.908713 0.471288 -5.802482 11 6 0 -1.608167 -1.016574 -2.750243 12 1 0 -1.289074 -1.939799 -2.276255 13 1 0 -2.691600 -1.140960 -2.870202 14 6 0 -1.302558 0.261773 -1.899467 15 1 0 -2.154508 0.930826 -1.995181 16 1 0 -0.441011 0.763403 -2.335658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073738 0.000000 3 H 1.075189 1.825889 0.000000 4 C 1.320274 2.095392 2.096812 0.000000 5 H 2.072478 2.413569 3.043438 1.077120 0.000000 6 C 4.437024 5.442747 4.264559 3.781761 4.463221 7 H 5.036986 5.990843 4.761369 4.551237 5.249165 8 C 5.058907 6.117277 4.834025 4.339762 5.023484 9 H 4.904841 5.950128 4.793772 4.063728 4.663724 10 H 6.015608 7.081532 5.679251 5.379048 6.092320 11 C 3.378559 4.294046 3.532941 2.536340 3.064657 12 H 3.175687 3.944930 3.352835 2.609682 3.101619 13 H 4.148737 4.967233 4.484115 3.097488 3.284883 14 C 2.500854 3.482629 2.758159 1.504585 2.203894 15 H 3.321193 4.202363 3.704929 2.142355 2.427996 16 H 2.701406 3.760003 2.555033 2.155940 3.059072 6 7 8 9 10 6 C 0.000000 7 H 1.077384 0.000000 8 C 1.318386 2.069667 0.000000 9 H 2.096488 3.043063 1.077622 0.000000 10 H 2.094008 2.410405 1.073780 1.827954 0.000000 11 C 1.511864 2.239014 2.477152 2.712211 3.466862 12 H 2.203774 2.507665 3.388805 3.753251 4.288624 13 H 2.067601 2.732018 2.849665 2.979158 3.791609 14 C 2.515998 3.454940 2.875299 2.571759 3.928427 15 H 2.974526 4.015396 2.997843 2.371087 4.032210 16 H 2.508504 3.411814 2.578306 2.278169 3.510406 11 12 13 14 15 11 C 0.000000 12 H 1.085739 0.000000 13 H 1.097129 1.719883 0.000000 14 C 1.565690 2.233622 2.199869 0.000000 15 H 2.158928 3.011389 2.312234 1.087480 0.000000 16 H 2.168514 2.833733 2.996246 1.088190 1.755001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.574100 -0.075703 -0.685034 2 1 0 -3.612863 0.194963 -0.660078 3 1 0 -2.166982 -0.317606 -1.650316 4 6 0 -1.838532 -0.114790 0.410656 5 1 0 -2.290877 0.126005 1.358067 6 6 0 1.812614 0.503810 -0.356274 7 1 0 2.274721 1.257683 -0.971815 8 6 0 2.427008 -0.649736 -0.183093 9 1 0 2.006372 -1.430177 0.429481 10 1 0 3.391282 -0.847978 -0.611904 11 6 0 0.513325 0.832453 0.343422 12 1 0 -0.015789 1.695242 -0.049595 13 1 0 0.830446 1.149539 1.344712 14 6 0 -0.373100 -0.454502 0.440303 15 1 0 -0.118707 -0.958757 1.369616 16 1 0 -0.100893 -1.118104 -0.378045 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3927699 1.6650237 1.6309613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3264859280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.678797922 A.U. after 11 cycles Convg = 0.9915D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003901052 0.001970783 -0.001881218 2 1 -0.000184575 -0.000148929 -0.000354090 3 1 -0.000298874 0.000149863 0.000051427 4 6 0.003335203 0.001432843 0.007255867 5 1 0.000290884 -0.001291734 -0.000540174 6 6 0.003496204 -0.001923184 -0.007067673 7 1 -0.001817312 -0.000441161 0.002292340 8 6 -0.001579132 -0.000437826 -0.004369857 9 1 0.001438764 -0.001987559 -0.003989697 10 1 0.002147755 0.000400919 0.001114710 11 6 -0.016447557 0.001661276 -0.007502566 12 1 0.011019794 0.006817046 -0.003291680 13 1 0.003585010 0.002575371 0.008448940 14 6 -0.002954195 -0.005378683 0.000785503 15 1 0.003913294 0.000604003 0.002647680 16 1 -0.002044210 -0.004003028 0.006400487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016447557 RMS 0.004417021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029359262 RMS 0.005934769 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 7.87D-01 RLast= 5.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00237 0.00239 0.01185 0.01254 Eigenvalues --- 0.02494 0.02680 0.02689 0.02696 0.03541 Eigenvalues --- 0.04170 0.05274 0.05508 0.07774 0.08378 Eigenvalues --- 0.11688 0.13993 0.15882 0.15994 0.16003 Eigenvalues --- 0.16096 0.16132 0.16641 0.20977 0.22022 Eigenvalues --- 0.22825 0.27081 0.29803 0.31952 0.34769 Eigenvalues --- 0.37132 0.37223 0.37227 0.37230 0.37232 Eigenvalues --- 0.37232 0.37312 0.37613 0.38300 0.45646 Eigenvalues --- 0.54392 1.076781000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21046942D-02. Quartic linear search produced a step of 0.03657. Iteration 1 RMS(Cart)= 0.10667993 RMS(Int)= 0.00436746 Iteration 2 RMS(Cart)= 0.00624619 RMS(Int)= 0.00145518 Iteration 3 RMS(Cart)= 0.00002026 RMS(Int)= 0.00145513 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00145513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 -0.00032 0.00015 -0.00148 -0.00133 2.02774 R2 2.03181 -0.00027 0.00018 -0.00134 -0.00116 2.03065 R3 2.49496 -0.00517 -0.00226 -0.00829 -0.01055 2.48440 R4 2.03546 -0.00047 0.00031 -0.00201 -0.00170 2.03376 R5 2.84325 0.00375 0.00010 0.03361 0.03370 2.87696 R6 2.03596 -0.00143 0.00013 -0.00400 -0.00387 2.03209 R7 2.49139 0.00143 -0.00239 0.00200 -0.00040 2.49099 R8 2.85701 0.01187 0.00045 0.05435 0.05480 2.91180 R9 2.03641 -0.00397 0.00057 -0.00699 -0.00642 2.02999 R10 2.02915 -0.00048 0.00018 -0.00124 -0.00105 2.02810 R11 2.05175 -0.00400 0.00165 -0.02042 -0.01877 2.03298 R12 2.07327 -0.00476 0.00012 -0.04669 -0.04657 2.02670 R13 2.95873 0.00200 -0.00249 -0.08566 -0.08815 2.87058 R14 2.05504 -0.00293 0.00109 -0.00554 -0.00445 2.05059 R15 2.05638 -0.00603 0.00071 -0.01680 -0.01609 2.04029 A1 2.03074 0.00019 -0.00075 0.00831 0.00756 2.03829 A2 2.12605 -0.00007 0.00050 -0.00351 -0.00301 2.12304 A3 2.12639 -0.00013 0.00025 -0.00478 -0.00454 2.12185 A4 2.08216 0.00031 0.00038 0.00467 0.00502 2.08718 A5 2.17204 -0.00070 0.00102 -0.01077 -0.00978 2.16227 A6 2.02882 0.00039 -0.00141 0.00587 0.00442 2.03324 A7 2.07991 -0.00648 0.00109 -0.00088 0.00008 2.07999 A8 2.07250 -0.01121 -0.00003 -0.02731 -0.02748 2.04502 A9 2.12928 0.01771 -0.00112 0.02974 0.02848 2.15776 A10 2.12520 0.00337 0.00029 -0.00283 -0.00299 2.12222 A11 2.12654 -0.00167 0.00034 -0.00117 -0.00127 2.12527 A12 2.03067 -0.00163 -0.00064 0.00603 0.00495 2.03562 A13 2.00868 -0.01467 -0.00739 -0.08926 -0.09604 1.91264 A14 1.80986 -0.00131 -0.00061 0.11178 0.11068 1.92054 A15 1.91401 0.02936 -0.00229 0.07734 0.07126 1.98527 A16 1.81476 0.00748 0.00448 0.04852 0.05393 1.86869 A17 1.98196 -0.01257 0.00270 -0.09830 -0.09834 1.88362 A18 1.92275 -0.00928 0.00581 -0.03217 -0.03360 1.88916 A19 1.94402 0.00264 0.00152 0.01036 0.01212 1.95614 A20 1.92770 -0.00320 -0.00222 -0.04056 -0.04320 1.88450 A21 1.94605 -0.00288 -0.00001 -0.03280 -0.03348 1.91257 A22 1.87715 0.00182 -0.00003 0.03310 0.03304 1.91018 A23 1.88925 0.00114 0.00074 0.04011 0.04074 1.92999 A24 1.87692 0.00065 0.00009 -0.00712 -0.00913 1.86779 D1 0.00554 0.00013 0.00030 0.00607 0.00636 0.01190 D2 -3.11587 0.00030 0.00069 0.02069 0.02139 -3.09448 D3 -3.13093 0.00003 0.00056 0.00065 0.00121 -3.12972 D4 0.03085 0.00020 0.00095 0.01527 0.01623 0.04709 D5 1.61442 0.00051 0.00171 0.04931 0.05099 1.66541 D6 -2.58397 0.00240 0.00124 0.07079 0.07133 -2.51264 D7 -0.49814 -0.00078 -0.00021 0.01355 0.01407 -0.48407 D8 -1.50755 0.00068 0.00208 0.06353 0.06558 -1.44197 D9 0.57725 0.00256 0.00161 0.08501 0.08592 0.66317 D10 2.66308 -0.00062 0.00016 0.02777 0.02866 2.69174 D11 3.13376 -0.00027 -0.00071 -0.00201 -0.00260 3.13115 D12 0.03604 -0.00212 -0.00047 -0.05957 -0.05992 -0.02388 D13 0.05176 -0.00024 0.00198 -0.03183 -0.02997 0.02179 D14 -3.04596 -0.00209 0.00222 -0.08939 -0.08728 -3.13324 D15 0.30353 0.00129 0.00402 0.02386 0.02597 0.32950 D16 -1.66642 -0.00009 0.00254 -0.06127 -0.05443 -1.72086 D17 2.56357 -0.00222 -0.00287 -0.11912 -0.12413 2.43944 D18 -2.89742 0.00141 0.00134 0.05443 0.05369 -2.84373 D19 1.41582 0.00003 -0.00015 -0.03070 -0.02671 1.38911 D20 -0.63737 -0.00210 -0.00555 -0.08856 -0.09641 -0.73378 D21 -2.60652 0.00370 0.00158 0.03187 0.03279 -2.57373 D22 1.56208 0.00486 0.00340 0.05415 0.05719 1.61927 D23 -0.46108 0.00257 0.00294 0.02473 0.02697 -0.43411 D24 -0.33203 -0.00135 -0.00914 -0.10571 -0.11559 -0.44762 D25 -2.44662 -0.00019 -0.00731 -0.08344 -0.09119 -2.53781 D26 1.81341 -0.00248 -0.00777 -0.11285 -0.12141 1.69200 D27 1.69531 -0.00596 0.00021 -0.12745 -0.12609 1.56922 D28 -0.41927 -0.00480 0.00204 -0.10518 -0.10170 -0.52097 D29 -2.44243 -0.00709 0.00158 -0.13459 -0.13191 -2.57434 Item Value Threshold Converged? Maximum Force 0.029359 0.000450 NO RMS Force 0.005935 0.000300 NO Maximum Displacement 0.406000 0.001800 NO RMS Displacement 0.104027 0.001200 NO Predicted change in Energy=-7.177908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115348 -0.364197 0.090951 2 1 0 0.237225 -0.686996 1.106997 3 1 0 1.011851 -0.237823 -0.487861 4 6 0 -1.073190 -0.134221 -0.421784 5 1 0 -1.949411 -0.260458 0.190224 6 6 0 -1.126383 -0.792779 -4.196938 7 1 0 -0.708379 -1.671508 -4.654603 8 6 0 -1.209397 0.319754 -4.899052 9 1 0 -1.628694 1.217357 -4.483777 10 1 0 -0.851134 0.378609 -5.908999 11 6 0 -1.636046 -0.928223 -2.749129 12 1 0 -1.202284 -1.801346 -2.294304 13 1 0 -2.699541 -1.066738 -2.745348 14 6 0 -1.309169 0.267524 -1.871155 15 1 0 -2.136620 0.969177 -1.893677 16 1 0 -0.442183 0.789220 -2.247808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073034 0.000000 3 H 1.074575 1.829036 0.000000 4 C 1.314690 2.088042 2.088659 0.000000 5 H 2.069746 2.409105 3.037990 1.076222 0.000000 6 C 4.484593 5.477440 4.317091 3.832534 4.495323 7 H 4.990779 5.921104 4.730368 4.518086 5.196496 8 C 5.207963 6.259304 4.970256 4.502286 5.175423 9 H 5.145011 6.193946 5.005734 4.316843 4.912543 10 H 6.122520 7.179432 5.765366 5.515600 6.230180 11 C 3.384016 4.293838 3.549837 2.522654 3.030496 12 H 3.080745 3.857824 3.257335 2.510439 3.017518 13 H 4.057309 4.858947 4.422417 2.985558 3.135342 14 C 2.505630 3.488816 2.748820 1.522420 2.222152 15 H 3.284508 4.169184 3.653222 2.124815 2.426869 16 H 2.666647 3.727671 2.503287 2.141326 3.052468 6 7 8 9 10 6 C 0.000000 7 H 1.075336 0.000000 8 C 1.318175 2.067824 0.000000 9 H 2.091708 3.036726 1.074224 0.000000 10 H 2.092622 2.407668 1.073223 1.827391 0.000000 11 C 1.540861 2.245856 2.522230 2.759089 3.508372 12 H 2.154759 2.414915 3.359141 3.753424 4.235745 13 H 2.158006 2.824133 2.963331 3.063647 3.938822 14 C 2.562600 3.445051 3.029991 2.798226 4.065258 15 H 3.070844 4.078701 3.211507 2.651075 4.257236 16 H 2.601914 3.452347 2.799663 2.567229 3.706773 11 12 13 14 15 11 C 0.000000 12 H 1.075807 0.000000 13 H 1.072484 1.727678 0.000000 14 C 1.519045 2.114404 2.116034 0.000000 15 H 2.140677 2.951150 2.277537 1.085126 0.000000 16 H 2.150870 2.700175 2.964420 1.079675 1.740376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.600635 -0.009544 -0.703952 2 1 0 -3.627627 0.299589 -0.670372 3 1 0 -2.188949 -0.217349 -1.674540 4 6 0 -1.880102 -0.128530 0.389247 5 1 0 -2.328063 0.077236 1.345931 6 6 0 1.831818 0.536093 -0.295036 7 1 0 2.192067 1.373064 -0.866043 8 6 0 2.556884 -0.563326 -0.238989 9 1 0 2.238900 -1.418929 0.327391 10 1 0 3.487573 -0.653870 -0.765703 11 6 0 0.496033 0.716385 0.451573 12 1 0 -0.044136 1.545365 0.029235 13 1 0 0.679643 0.952264 1.481558 14 6 0 -0.405063 -0.505309 0.396894 15 1 0 -0.222955 -1.127739 1.266903 16 1 0 -0.180058 -1.104248 -0.472786 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8241278 1.5897579 1.5766954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2458480461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.682843790 A.U. after 11 cycles Convg = 0.8027D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926387 0.000629729 0.000748145 2 1 0.000927025 0.000585634 0.000412748 3 1 0.000573221 -0.000502406 0.000491490 4 6 -0.002535501 -0.000091415 -0.004254419 5 1 -0.000526020 -0.000934914 -0.000782237 6 6 -0.009115692 0.003002517 0.006200005 7 1 -0.000443006 -0.001062584 0.002331075 8 6 0.001777123 -0.001886394 0.001876441 9 1 0.000112497 0.000700673 -0.001474481 10 1 -0.000458505 0.000251690 -0.000144573 11 6 0.009361296 -0.010252502 -0.015939530 12 1 0.002953783 -0.005826101 -0.002113423 13 1 -0.009165791 -0.004975874 -0.003369055 14 6 0.001232802 0.019505850 0.017754362 15 1 0.001177684 0.002115513 -0.001713455 16 1 0.003202697 -0.001259414 -0.000023094 ------------------------------------------------------------------- Cartesian Forces: Max 0.019505850 RMS 0.005613896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024154801 RMS 0.003830104 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 5.64D-01 RLast= 4.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00237 0.00249 0.01223 0.01256 Eigenvalues --- 0.02676 0.02682 0.02691 0.02743 0.03786 Eigenvalues --- 0.04530 0.05324 0.05831 0.08248 0.08896 Eigenvalues --- 0.11645 0.13998 0.15656 0.15987 0.16001 Eigenvalues --- 0.16080 0.16138 0.16478 0.21701 0.22710 Eigenvalues --- 0.25510 0.27537 0.28725 0.32206 0.33699 Eigenvalues --- 0.36414 0.37226 0.37227 0.37231 0.37232 Eigenvalues --- 0.37240 0.37253 0.37414 0.38136 0.42238 Eigenvalues --- 0.54441 1.076501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.50798636D-03. Quartic linear search produced a step of -0.24427. Iteration 1 RMS(Cart)= 0.11582650 RMS(Int)= 0.00288694 Iteration 2 RMS(Cart)= 0.00499048 RMS(Int)= 0.00034617 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00034615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02774 0.00032 0.00032 0.00051 0.00083 2.02857 R2 2.03065 0.00015 0.00028 0.00096 0.00124 2.03189 R3 2.48440 0.00271 0.00258 0.00705 0.00963 2.49403 R4 2.03376 0.00009 0.00041 0.00052 0.00093 2.03470 R5 2.87696 -0.00324 -0.00823 -0.00434 -0.01257 2.86438 R6 2.03209 -0.00030 0.00095 -0.00124 -0.00029 2.03180 R7 2.49099 -0.00102 0.00010 0.00668 0.00678 2.49777 R8 2.91180 -0.01086 -0.01339 -0.00883 -0.02221 2.88959 R9 2.02999 -0.00003 0.00157 -0.00132 0.00025 2.03024 R10 2.02810 0.00000 0.00026 0.00123 0.00149 2.02959 R11 2.03298 0.00503 0.00458 0.01380 0.01838 2.05136 R12 2.02670 0.00972 0.01138 0.02417 0.03554 2.06224 R13 2.87058 0.02415 0.02153 0.06394 0.08548 2.95605 R14 2.05059 0.00051 0.00109 -0.00202 -0.00093 2.04966 R15 2.04029 0.00197 0.00393 -0.00091 0.00302 2.04331 A1 2.03829 -0.00115 -0.00185 -0.00995 -0.01181 2.02648 A2 2.12304 0.00059 0.00074 0.00466 0.00538 2.12842 A3 2.12185 0.00056 0.00111 0.00529 0.00638 2.12823 A4 2.08718 0.00022 -0.00123 0.00336 0.00209 2.08927 A5 2.16227 0.00097 0.00239 0.00499 0.00734 2.16961 A6 2.03324 -0.00117 -0.00108 -0.00792 -0.00904 2.02420 A7 2.07999 0.00021 -0.00002 0.00157 0.00153 2.08152 A8 2.04502 -0.00505 0.00671 -0.03456 -0.02786 2.01716 A9 2.15776 0.00486 -0.00696 0.03269 0.02572 2.18348 A10 2.12222 0.00195 0.00073 0.00861 0.00940 2.13162 A11 2.12527 -0.00059 0.00031 0.00424 0.00460 2.12988 A12 2.03562 -0.00135 -0.00121 -0.01279 -0.01394 2.02168 A13 1.91264 -0.00235 0.02346 -0.01674 0.00643 1.91907 A14 1.92054 -0.00421 -0.02704 -0.02461 -0.05142 1.86912 A15 1.98527 0.00138 -0.01741 0.02359 0.00696 1.99222 A16 1.86869 -0.00055 -0.01317 0.01777 0.00403 1.87272 A17 1.88362 0.00255 0.02402 -0.02163 0.00265 1.88627 A18 1.88916 0.00324 0.00821 0.02205 0.03196 1.92112 A19 1.95614 -0.00070 -0.00296 0.00869 0.00569 1.96182 A20 1.88450 0.00049 0.01055 -0.00580 0.00487 1.88937 A21 1.91257 0.00019 0.00818 -0.00361 0.00473 1.91730 A22 1.91018 0.00049 -0.00807 -0.00182 -0.00990 1.90028 A23 1.92999 -0.00033 -0.00995 0.00065 -0.00931 1.92068 A24 1.86779 -0.00010 0.00223 0.00140 0.00406 1.87184 D1 0.01190 -0.00046 -0.00155 -0.00821 -0.00973 0.00217 D2 -3.09448 -0.00081 -0.00522 -0.02323 -0.02849 -3.12297 D3 -3.12972 -0.00008 -0.00030 0.00230 0.00204 -3.12768 D4 0.04709 -0.00044 -0.00397 -0.01272 -0.01672 0.03036 D5 1.66541 0.00044 -0.01246 0.10879 0.09632 1.76173 D6 -2.51264 0.00095 -0.01742 0.10804 0.09076 -2.42188 D7 -0.48407 0.00121 -0.00344 0.10455 0.10092 -0.38315 D8 -1.44197 0.00007 -0.01602 0.09399 0.07800 -1.36397 D9 0.66317 0.00059 -0.02099 0.09324 0.07244 0.73561 D10 2.69174 0.00084 -0.00700 0.08975 0.08260 2.77434 D11 3.13115 -0.00001 0.00064 -0.01003 -0.00950 3.12165 D12 -0.02388 0.00050 0.01464 -0.00456 0.00997 -0.01391 D13 0.02179 -0.00032 0.00732 0.00187 0.00930 0.03109 D14 -3.13324 0.00019 0.02132 0.00735 0.02877 -3.10447 D15 0.32950 -0.00227 -0.00634 0.03740 0.03139 0.36088 D16 -1.72086 0.00229 0.01330 0.04029 0.05244 -1.66842 D17 2.43944 0.00024 0.03032 0.01343 0.04435 2.48379 D18 -2.84373 -0.00188 -0.01312 0.02631 0.01367 -2.83006 D19 1.38911 0.00268 0.00652 0.02919 0.03472 1.42383 D20 -0.73378 0.00063 0.02355 0.00234 0.02663 -0.70715 D21 -2.57373 -0.00149 -0.00801 -0.14447 -0.15235 -2.72608 D22 1.61927 -0.00199 -0.01397 -0.14153 -0.15542 1.46385 D23 -0.43411 -0.00197 -0.00659 -0.14253 -0.14900 -0.58311 D24 -0.44762 -0.00175 0.02824 -0.16590 -0.13757 -0.58519 D25 -2.53781 -0.00225 0.02228 -0.16296 -0.14064 -2.67844 D26 1.69200 -0.00223 0.02966 -0.16396 -0.13421 1.55779 D27 1.56922 0.00061 0.03080 -0.14493 -0.11430 1.45492 D28 -0.52097 0.00010 0.02484 -0.14200 -0.11737 -0.63834 D29 -2.57434 0.00013 0.03222 -0.14299 -0.11095 -2.68529 Item Value Threshold Converged? Maximum Force 0.024155 0.000450 NO RMS Force 0.003830 0.000300 NO Maximum Displacement 0.355976 0.001800 NO RMS Displacement 0.115360 0.001200 NO Predicted change in Energy=-3.390947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082546 -0.337787 0.202651 2 1 0 0.134307 -0.632522 1.233572 3 1 0 1.024060 -0.205384 -0.299486 4 6 0 -1.069410 -0.136964 -0.409311 5 1 0 -1.991009 -0.267690 0.131875 6 6 0 -1.176720 -0.782653 -4.245873 7 1 0 -0.818020 -1.668768 -4.737963 8 6 0 -1.292146 0.338240 -4.936764 9 1 0 -1.662415 1.245474 -4.496234 10 1 0 -1.026404 0.396968 -5.975721 11 6 0 -1.576465 -0.957402 -2.780326 12 1 0 -1.103275 -1.844249 -2.370475 13 1 0 -2.654475 -1.125902 -2.759796 14 6 0 -1.205390 0.256897 -1.866683 15 1 0 -1.985742 1.006158 -1.944714 16 1 0 -0.287448 0.712939 -2.211014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.075230 1.823286 0.000000 4 C 1.319784 2.096086 2.097464 0.000000 5 H 2.075946 2.421530 3.046406 1.076716 0.000000 6 C 4.644677 5.636102 4.555287 3.891997 4.482514 7 H 5.195402 6.135142 5.023428 4.598570 5.201370 8 C 5.362870 6.407042 5.211975 4.557769 5.152345 9 H 5.256532 6.291721 5.189878 4.354966 4.880270 10 H 6.319962 7.374347 6.065218 5.592124 6.218919 11 C 3.469062 4.375347 3.671896 2.559674 3.021334 12 H 3.208828 3.998630 3.391228 2.600410 3.087939 13 H 4.109563 4.895684 4.520188 3.002534 3.088442 14 C 2.508899 3.492483 2.764102 1.515767 2.210571 15 H 3.270349 4.157088 3.637790 2.122229 2.436173 16 H 2.658326 3.722004 2.493453 2.140077 3.058248 6 7 8 9 10 6 C 0.000000 7 H 1.075183 0.000000 8 C 1.321761 2.071810 0.000000 9 H 2.100447 3.043721 1.074355 0.000000 10 H 2.099160 2.417174 1.074011 1.820262 0.000000 11 C 1.529106 2.216670 2.531749 2.793634 3.513892 12 H 2.156270 2.391059 3.374132 3.791817 4.245793 13 H 2.123678 2.753256 2.956153 3.102067 3.913045 14 C 2.596542 3.478864 3.072383 2.846172 4.115318 15 H 3.024846 4.039931 3.143176 2.583035 4.188133 16 H 2.677359 3.512763 2.929084 2.719625 3.849534 11 12 13 14 15 11 C 0.000000 12 H 1.085534 0.000000 13 H 1.091293 1.753230 0.000000 14 C 1.564277 2.163111 2.193087 0.000000 15 H 2.172860 3.014107 2.378495 1.084633 0.000000 16 H 2.185342 2.688905 3.047181 1.081275 1.743874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.709985 -0.055715 -0.618350 2 1 0 -3.735972 0.243576 -0.517742 3 1 0 -2.393475 -0.335514 -1.607113 4 6 0 -1.888268 -0.090712 0.413826 5 1 0 -2.246866 0.185036 1.390907 6 6 0 1.890033 0.505295 -0.305099 7 1 0 2.293170 1.319964 -0.879392 8 6 0 2.605489 -0.595974 -0.155490 9 1 0 2.255452 -1.430569 0.423444 10 1 0 3.576023 -0.709717 -0.601163 11 6 0 0.524463 0.760332 0.333914 12 1 0 0.020374 1.572275 -0.180894 13 1 0 0.706157 1.088965 1.358564 14 6 0 -0.426287 -0.481849 0.329125 15 1 0 -0.191689 -1.106640 1.184127 16 1 0 -0.255840 -1.075646 -0.558291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4747281 1.5312683 1.4979293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4099486229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685897082 A.U. after 11 cycles Convg = 0.7314D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003315661 0.001829685 -0.001688260 2 1 -0.000477677 0.000014040 0.000000844 3 1 -0.000583111 -0.000244222 -0.000392169 4 6 0.002430598 -0.002330080 -0.000537273 5 1 0.000322964 -0.001178748 -0.000218079 6 6 -0.003141619 0.005837820 0.000726136 7 1 0.000452672 -0.000258254 0.000008779 8 6 0.000776732 -0.004470304 0.004015203 9 1 0.000391984 0.000005078 0.000160526 10 1 0.000388545 -0.001073320 0.000648351 11 6 0.001287831 0.000644705 -0.001902507 12 1 0.000052369 0.001365813 -0.003246137 13 1 0.003474986 -0.000167530 0.004413927 14 6 -0.004539466 0.001448199 0.001094005 15 1 0.000605482 0.001336624 -0.001871574 16 1 0.001873373 -0.002759506 -0.001211773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837820 RMS 0.002073323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007354412 RMS 0.001916740 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 9.00D-01 RLast= 4.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00237 0.00252 0.01259 0.01272 Eigenvalues --- 0.02675 0.02681 0.02687 0.02770 0.03703 Eigenvalues --- 0.04487 0.05351 0.06130 0.08533 0.09060 Eigenvalues --- 0.11995 0.14045 0.15946 0.15995 0.16002 Eigenvalues --- 0.16080 0.16200 0.16537 0.21821 0.22596 Eigenvalues --- 0.23585 0.28311 0.31177 0.31777 0.36393 Eigenvalues --- 0.36908 0.37219 0.37230 0.37232 0.37232 Eigenvalues --- 0.37245 0.37333 0.37408 0.38395 0.43378 Eigenvalues --- 0.54330 1.081291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.30378536D-03. Quartic linear search produced a step of 0.12439. Iteration 1 RMS(Cart)= 0.11852112 RMS(Int)= 0.00461149 Iteration 2 RMS(Cart)= 0.00597752 RMS(Int)= 0.00011389 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00011296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 -0.00003 0.00010 -0.00026 -0.00016 2.02841 R2 2.03189 -0.00036 0.00015 -0.00130 -0.00115 2.03075 R3 2.49403 -0.00503 0.00120 -0.00387 -0.00268 2.49136 R4 2.03470 -0.00024 0.00012 -0.00112 -0.00100 2.03370 R5 2.86438 -0.00238 -0.00156 -0.00294 -0.00450 2.85988 R6 2.03180 0.00036 -0.00004 0.00033 0.00029 2.03209 R7 2.49777 -0.00735 0.00084 -0.01000 -0.00915 2.48861 R8 2.88959 -0.00562 -0.00276 -0.02101 -0.02377 2.86582 R9 2.03024 -0.00006 0.00003 0.00045 0.00048 2.03072 R10 2.02959 -0.00059 0.00019 -0.00202 -0.00183 2.02775 R11 2.05136 -0.00232 0.00229 -0.00828 -0.00599 2.04537 R12 2.06224 -0.00332 0.00442 -0.01259 -0.00817 2.05407 R13 2.95605 -0.00515 0.01063 -0.00615 0.00448 2.96054 R14 2.04966 0.00062 -0.00012 0.00081 0.00069 2.05035 R15 2.04331 0.00081 0.00038 0.00155 0.00192 2.04523 A1 2.02648 0.00069 -0.00147 0.00527 0.00379 2.03027 A2 2.12842 -0.00027 0.00067 -0.00203 -0.00137 2.12704 A3 2.12823 -0.00042 0.00079 -0.00315 -0.00237 2.12586 A4 2.08927 -0.00015 0.00026 -0.00074 -0.00049 2.08878 A5 2.16961 -0.00023 0.00091 -0.00278 -0.00187 2.16774 A6 2.02420 0.00038 -0.00112 0.00350 0.00237 2.02657 A7 2.08152 0.00000 0.00019 0.00694 0.00675 2.08827 A8 2.01716 -0.00021 -0.00347 0.00042 -0.00343 2.01373 A9 2.18348 0.00024 0.00320 -0.00511 -0.00229 2.18118 A10 2.13162 0.00065 0.00117 0.00105 0.00218 2.13380 A11 2.12988 -0.00148 0.00057 -0.00837 -0.00783 2.12205 A12 2.02168 0.00084 -0.00173 0.00740 0.00563 2.02731 A13 1.91907 -0.00128 0.00080 -0.01469 -0.01380 1.90527 A14 1.86912 0.00349 -0.00640 0.04215 0.03574 1.90486 A15 1.99222 -0.00194 0.00087 -0.01565 -0.01475 1.97747 A16 1.87272 -0.00060 0.00050 -0.01100 -0.01038 1.86234 A17 1.88627 0.00271 0.00033 0.02390 0.02422 1.91049 A18 1.92112 -0.00240 0.00398 -0.02534 -0.02122 1.89990 A19 1.96182 -0.00399 0.00071 -0.01590 -0.01532 1.94650 A20 1.88937 0.00176 0.00061 0.01542 0.01605 1.90542 A21 1.91730 0.00237 0.00059 0.00174 0.00195 1.91925 A22 1.90028 0.00104 -0.00123 0.01377 0.01265 1.91293 A23 1.92068 -0.00092 -0.00116 -0.01800 -0.01928 1.90141 A24 1.87184 -0.00005 0.00050 0.00466 0.00519 1.87703 D1 0.00217 -0.00004 -0.00121 -0.00331 -0.00452 -0.00235 D2 -3.12297 0.00003 -0.00354 -0.00201 -0.00555 -3.12853 D3 -3.12768 -0.00034 0.00025 -0.01208 -0.01182 -3.13950 D4 0.03036 -0.00027 -0.00208 -0.01077 -0.01285 0.01751 D5 1.76173 -0.00023 0.01198 0.08791 0.09989 1.86162 D6 -2.42188 -0.00024 0.01129 0.10552 0.11676 -2.30512 D7 -0.38315 0.00202 0.01255 0.12088 0.13347 -0.24968 D8 -1.36397 -0.00015 0.00970 0.08920 0.09891 -1.26506 D9 0.73561 -0.00016 0.00901 0.10682 0.11579 0.85139 D10 2.77434 0.00209 0.01027 0.12218 0.13249 2.90683 D11 3.12165 0.00072 -0.00118 0.03592 0.03481 -3.12672 D12 -0.01391 0.00016 0.00124 0.01901 0.02032 0.00642 D13 0.03109 -0.00003 0.00116 -0.01982 -0.01874 0.01235 D14 -3.10447 -0.00059 0.00358 -0.03673 -0.03323 -3.13770 D15 0.36088 -0.00013 0.00390 0.03850 0.04238 0.40327 D16 -1.66842 -0.00070 0.00652 0.03574 0.04226 -1.62616 D17 2.48379 0.00107 0.00552 0.04760 0.05329 2.53708 D18 -2.83006 0.00060 0.00170 0.09258 0.09416 -2.73590 D19 1.42383 0.00003 0.00432 0.08982 0.09404 1.51786 D20 -0.70715 0.00180 0.00331 0.10168 0.10506 -0.60209 D21 -2.72608 0.00010 -0.01895 -0.15364 -0.17263 -2.89871 D22 1.46385 -0.00028 -0.01933 -0.17217 -0.19144 1.27240 D23 -0.58311 -0.00031 -0.01853 -0.17558 -0.19392 -0.77703 D24 -0.58519 -0.00084 -0.01711 -0.16539 -0.18262 -0.76780 D25 -2.67844 -0.00123 -0.01749 -0.18391 -0.20143 -2.87988 D26 1.55779 -0.00125 -0.01669 -0.18732 -0.20391 1.35388 D27 1.45492 -0.00133 -0.01422 -0.17879 -0.19317 1.26175 D28 -0.63834 -0.00171 -0.01460 -0.19732 -0.21199 -0.85033 D29 -2.68529 -0.00173 -0.01380 -0.20073 -0.21447 -2.89976 Item Value Threshold Converged? Maximum Force 0.007354 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.304093 0.001800 NO RMS Displacement 0.118934 0.001200 NO Predicted change in Energy=-2.303640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027237 -0.288485 0.258749 2 1 0 0.009225 -0.559086 1.297314 3 1 0 0.997843 -0.144721 -0.179512 4 6 0 -1.080176 -0.135886 -0.440141 5 1 0 -2.034491 -0.286608 0.033928 6 6 0 -1.250667 -0.786216 -4.272235 7 1 0 -0.949273 -1.663600 -4.816023 8 6 0 -1.356628 0.365801 -4.901442 9 1 0 -1.641265 1.270870 -4.396842 10 1 0 -1.154538 0.453249 -5.951647 11 6 0 -1.521580 -0.998096 -2.795224 12 1 0 -0.988772 -1.878174 -2.458935 13 1 0 -2.580025 -1.200076 -2.652405 14 6 0 -1.115982 0.228217 -1.908637 15 1 0 -1.824823 1.035910 -2.058311 16 1 0 -0.144092 0.584254 -2.224901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073390 0.000000 3 H 1.074624 1.824850 0.000000 4 C 1.318368 2.093954 2.094317 0.000000 5 H 2.073950 2.418091 3.043146 1.076186 0.000000 6 C 4.733982 5.714787 4.713565 3.890622 4.405341 7 H 5.347694 6.285823 5.253141 4.636744 5.157115 8 C 5.382448 6.414480 5.301018 4.497925 5.024243 9 H 5.185558 6.204537 5.172491 4.236658 4.712971 10 H 6.365200 7.411248 6.189333 5.543402 6.094983 11 C 3.497018 4.391465 3.730642 2.546500 2.961992 12 H 3.308351 4.104314 3.485292 2.668230 3.137033 13 H 4.012933 4.766064 4.475501 2.876832 2.889363 14 C 2.504295 3.487701 2.756304 1.513385 2.209585 15 H 3.248525 4.143424 3.590434 2.132154 2.484045 16 H 2.638094 3.706309 2.453372 2.140145 3.071533 6 7 8 9 10 6 C 0.000000 7 H 1.075336 0.000000 8 C 1.316918 2.071642 0.000000 9 H 2.097545 3.043958 1.074611 0.000000 10 H 2.089483 2.410980 1.073041 1.822861 0.000000 11 C 1.516525 2.203193 2.514673 2.779877 3.493440 12 H 2.132843 2.367165 3.337152 3.754692 4.202624 13 H 2.135959 2.748718 3.001139 3.167003 3.956070 14 C 2.575618 3.472702 3.005615 2.748493 4.049451 15 H 2.924254 3.957136 2.958319 2.357463 3.993350 16 H 2.700792 3.523505 2.946496 2.725857 3.863521 11 12 13 14 15 11 C 0.000000 12 H 1.082363 0.000000 13 H 1.086968 1.740498 0.000000 14 C 1.566650 2.180801 2.176381 0.000000 15 H 2.184532 3.058000 2.433704 1.085001 0.000000 16 H 2.174069 2.613773 3.049650 1.082291 1.748314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.761909 -0.100945 -0.529582 2 1 0 -3.778594 0.200387 -0.363093 3 1 0 -2.522442 -0.443645 -1.519546 4 6 0 -1.857335 -0.057934 0.428536 5 1 0 -2.135171 0.289554 1.408453 6 6 0 1.928119 0.492852 -0.281332 7 1 0 2.395123 1.277779 -0.848910 8 6 0 2.574656 -0.635935 -0.076143 9 1 0 2.142980 -1.452481 0.473128 10 1 0 3.565073 -0.793696 -0.457721 11 6 0 0.531891 0.799315 0.225100 12 1 0 0.090475 1.569599 -0.394034 13 1 0 0.598928 1.206868 1.230539 14 6 0 -0.407843 -0.453980 0.248383 15 1 0 -0.115239 -1.113347 1.058843 16 1 0 -0.286607 -1.001257 -0.677438 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0268570 1.5388641 1.4839002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0489639772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688144604 A.U. after 11 cycles Convg = 0.7206D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002455666 0.000562919 -0.001064242 2 1 -0.000070008 -0.000196704 -0.000037980 3 1 -0.000042946 0.000187813 -0.000032011 4 6 0.001797285 -0.000114350 -0.000622064 5 1 -0.000343507 -0.000533586 -0.000181653 6 6 -0.000526495 0.002252269 0.000916883 7 1 -0.001333092 -0.000064378 -0.001222765 8 6 0.000971561 -0.000299006 -0.000527040 9 1 -0.000049104 -0.000654605 -0.001080084 10 1 -0.000133076 -0.000010617 -0.000296113 11 6 -0.000273986 0.005841459 0.003000273 12 1 0.002145525 0.001339956 0.001492832 13 1 -0.000010837 -0.000891310 0.000644996 14 6 -0.000408235 -0.005581440 0.000181857 15 1 -0.000178265 -0.000747759 -0.001159047 16 1 0.000910847 -0.001090660 -0.000013841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005841459 RMS 0.001530613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007743693 RMS 0.001485983 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 9.76D-01 RLast= 6.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00237 0.00265 0.01260 0.01422 Eigenvalues --- 0.02675 0.02685 0.02706 0.02814 0.04217 Eigenvalues --- 0.04582 0.05363 0.06276 0.08205 0.08967 Eigenvalues --- 0.12935 0.14520 0.15963 0.15990 0.16002 Eigenvalues --- 0.16073 0.16123 0.17043 0.21773 0.22779 Eigenvalues --- 0.24297 0.28320 0.31582 0.32583 0.35042 Eigenvalues --- 0.36710 0.37208 0.37228 0.37230 0.37238 Eigenvalues --- 0.37254 0.37264 0.37376 0.38356 0.43345 Eigenvalues --- 0.55166 1.069611000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05335688D-03. Quartic linear search produced a step of 0.42666. Iteration 1 RMS(Cart)= 0.14223330 RMS(Int)= 0.00921894 Iteration 2 RMS(Cart)= 0.01415489 RMS(Int)= 0.00011280 Iteration 3 RMS(Cart)= 0.00010404 RMS(Int)= 0.00009538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00001 -0.00007 0.00009 0.00002 2.02843 R2 2.03075 0.00000 -0.00049 0.00023 -0.00026 2.03049 R3 2.49136 -0.00282 -0.00114 -0.00283 -0.00397 2.48739 R4 2.03370 0.00030 -0.00043 0.00110 0.00067 2.03437 R5 2.85988 -0.00188 -0.00192 -0.00576 -0.00768 2.85221 R6 2.03209 0.00030 0.00012 0.00105 0.00117 2.03326 R7 2.48861 0.00000 -0.00391 0.00155 -0.00235 2.48626 R8 2.86582 0.00213 -0.01014 0.00497 -0.00518 2.86064 R9 2.03072 -0.00105 0.00021 -0.00205 -0.00184 2.02888 R10 2.02775 0.00026 -0.00078 0.00120 0.00042 2.02818 R11 2.04537 0.00043 -0.00256 0.00491 0.00235 2.04772 R12 2.05407 0.00026 -0.00349 0.00432 0.00083 2.05490 R13 2.96054 -0.00774 0.00191 -0.02194 -0.02002 2.94052 R14 2.05035 -0.00028 0.00030 -0.00131 -0.00101 2.04934 R15 2.04523 0.00046 0.00082 0.00196 0.00278 2.04801 A1 2.03027 0.00011 0.00162 -0.00031 0.00131 2.03158 A2 2.12704 -0.00004 -0.00059 0.00016 -0.00042 2.12662 A3 2.12586 -0.00007 -0.00101 0.00014 -0.00088 2.12499 A4 2.08878 -0.00014 -0.00021 -0.00078 -0.00100 2.08778 A5 2.16774 0.00071 -0.00080 0.00451 0.00370 2.17143 A6 2.02657 -0.00057 0.00101 -0.00387 -0.00287 2.02370 A7 2.08827 -0.00289 0.00288 -0.01259 -0.01004 2.07823 A8 2.01373 -0.00106 -0.00146 -0.00378 -0.00558 2.00815 A9 2.18118 0.00395 -0.00098 0.01649 0.01518 2.19636 A10 2.13380 0.00081 0.00093 0.00235 0.00322 2.13702 A11 2.12205 -0.00040 -0.00334 0.00082 -0.00258 2.11947 A12 2.02731 -0.00041 0.00240 -0.00300 -0.00066 2.02665 A13 1.90527 0.00034 -0.00589 0.02269 0.01659 1.92186 A14 1.90486 -0.00133 0.01525 -0.01012 0.00504 1.90990 A15 1.97747 0.00375 -0.00629 0.00769 0.00137 1.97884 A16 1.86234 0.00091 -0.00443 0.02334 0.01878 1.88112 A17 1.91049 -0.00321 0.01033 -0.05384 -0.04348 1.86700 A18 1.89990 -0.00062 -0.00905 0.01140 0.00242 1.90232 A19 1.94650 -0.00154 -0.00654 -0.00483 -0.01146 1.93504 A20 1.90542 0.00086 0.00685 -0.00307 0.00362 1.90904 A21 1.91925 0.00088 0.00083 0.01038 0.01103 1.93028 A22 1.91293 -0.00084 0.00540 -0.01781 -0.01240 1.90053 A23 1.90141 0.00037 -0.00822 0.00818 -0.00004 1.90137 A24 1.87703 0.00033 0.00221 0.00751 0.00968 1.88671 D1 -0.00235 0.00010 -0.00193 0.00158 -0.00035 -0.00270 D2 -3.12853 0.00024 -0.00237 0.01248 0.01011 -3.11842 D3 -3.13950 0.00008 -0.00504 0.00221 -0.00284 3.14085 D4 0.01751 0.00022 -0.00548 0.01310 0.00762 0.02514 D5 1.86162 0.00078 0.04262 0.07905 0.12167 1.98329 D6 -2.30512 -0.00070 0.04982 0.05153 0.10129 -2.20383 D7 -0.24968 0.00072 0.05695 0.06488 0.12190 -0.12778 D8 -1.26506 0.00091 0.04220 0.08957 0.13177 -1.13328 D9 0.85139 -0.00057 0.04940 0.06205 0.11139 0.96278 D10 2.90683 0.00085 0.05653 0.07540 0.13200 3.03883 D11 -3.12672 -0.00062 0.01485 -0.03809 -0.02317 3.13330 D12 0.00642 -0.00012 0.00867 -0.01230 -0.00356 0.00285 D13 0.01235 -0.00004 -0.00800 0.02101 0.01295 0.02529 D14 -3.13770 0.00045 -0.01418 0.04680 0.03255 -3.10515 D15 0.40327 0.00131 0.01808 0.16326 0.18150 0.58477 D16 -1.62616 0.00076 0.01803 0.12830 0.14628 -1.47988 D17 2.53708 0.00000 0.02274 0.11583 0.13860 2.67568 D18 -2.73590 0.00075 0.04017 0.10642 0.14667 -2.58923 D19 1.51786 0.00021 0.04012 0.07147 0.11145 1.62931 D20 -0.60209 -0.00055 0.04483 0.05900 0.10377 -0.49832 D21 -2.89871 -0.00102 -0.07365 -0.14198 -0.21568 -3.11439 D22 1.27240 -0.00052 -0.08168 -0.12296 -0.20473 1.06767 D23 -0.77703 -0.00065 -0.08274 -0.12657 -0.20929 -0.98632 D24 -0.76780 -0.00034 -0.07792 -0.14680 -0.22466 -0.99246 D25 -2.87988 0.00016 -0.08594 -0.12778 -0.21371 -3.09359 D26 1.35388 0.00003 -0.08700 -0.13139 -0.21827 1.13561 D27 1.26175 -0.00138 -0.08242 -0.14235 -0.22480 1.03695 D28 -0.85033 -0.00088 -0.09045 -0.12333 -0.21385 -1.06418 D29 -2.89976 -0.00101 -0.09151 -0.12694 -0.21841 -3.11816 Item Value Threshold Converged? Maximum Force 0.007744 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.443266 0.001800 NO RMS Displacement 0.151122 0.001200 NO Predicted change in Energy=-1.781055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050099 -0.238425 0.336397 2 1 0 -0.163684 -0.493648 1.372808 3 1 0 0.953544 -0.064421 -0.005580 4 6 0 -1.084069 -0.141445 -0.472345 5 1 0 -2.075026 -0.323815 -0.093290 6 6 0 -1.327175 -0.774429 -4.298263 7 1 0 -1.183840 -1.654160 -4.900932 8 6 0 -1.427112 0.396489 -4.889834 9 1 0 -1.578147 1.307466 -4.342109 10 1 0 -1.371318 0.490823 -5.957488 11 6 0 -1.435827 -1.027673 -2.809771 12 1 0 -0.809688 -1.865881 -2.527695 13 1 0 -2.463219 -1.281857 -2.560149 14 6 0 -0.989148 0.184896 -1.942904 15 1 0 -1.629916 1.030929 -2.165856 16 1 0 0.026717 0.452505 -2.209252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073400 0.000000 3 H 1.074488 1.825483 0.000000 4 C 1.316268 2.091828 2.091810 0.000000 5 H 2.071775 2.414853 3.040924 1.076540 0.000000 6 C 4.837179 5.795999 4.912527 3.885540 4.294663 7 H 5.542498 6.461217 5.573163 4.680881 5.067292 8 C 5.441761 6.450525 5.453063 4.463324 4.893410 9 H 5.158792 6.156704 5.205480 4.161555 4.578256 10 H 6.472280 7.494051 6.413929 5.528930 5.962185 11 C 3.527255 4.404259 3.807944 2.524420 2.878065 12 H 3.380623 4.185006 3.565854 2.696930 3.147281 13 H 3.911761 4.623558 4.436467 2.749822 2.674683 14 C 2.501245 3.483642 2.754893 1.509323 2.204312 15 H 3.219992 4.122659 3.541307 2.130820 2.515747 16 H 2.638866 3.709800 2.445893 2.145570 3.081768 6 7 8 9 10 6 C 0.000000 7 H 1.075955 0.000000 8 C 1.315672 2.065058 0.000000 9 H 2.097427 3.039571 1.073636 0.000000 10 H 2.087064 2.398418 1.073265 1.821849 0.000000 11 C 1.513786 2.197484 2.520907 2.796639 3.495442 12 H 2.143355 2.411860 3.328548 3.735340 4.199162 13 H 2.137550 2.693452 3.052506 3.265475 3.984539 14 C 2.565596 3.488547 2.986800 2.713535 4.044320 15 H 2.810361 3.858668 2.804228 2.194363 3.838627 16 H 2.775312 3.626103 3.049963 2.802790 4.000655 11 12 13 14 15 11 C 0.000000 12 H 1.083609 0.000000 13 H 1.087407 1.753939 0.000000 14 C 1.556054 2.140064 2.169157 0.000000 15 H 2.165673 3.032360 2.489746 1.084464 0.000000 16 H 2.165776 2.485134 3.054655 1.083761 1.755247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.827863 -0.124718 -0.412393 2 1 0 -3.820397 0.188937 -0.150313 3 1 0 -2.697029 -0.517130 -1.404069 4 6 0 -1.824843 -0.035875 0.435321 5 1 0 -1.994597 0.363523 1.420512 6 6 0 1.967530 0.483571 -0.232143 7 1 0 2.524570 1.289893 -0.676251 8 6 0 2.571999 -0.663120 -0.006955 9 1 0 2.070450 -1.500527 0.440137 10 1 0 3.606224 -0.808729 -0.254087 11 6 0 0.531423 0.811964 0.116142 12 1 0 0.124033 1.511819 -0.603889 13 1 0 0.495506 1.284065 1.095063 14 6 0 -0.403182 -0.432145 0.119243 15 1 0 -0.050655 -1.134287 0.866763 16 1 0 -0.348483 -0.915621 -0.849156 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8365959 1.5290774 1.4565228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3355060246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689449177 A.U. after 12 cycles Convg = 0.8599D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320634 -0.000052400 0.000354523 2 1 0.000120897 0.000219803 0.000073517 3 1 0.000122968 -0.000093500 0.000103691 4 6 0.001571068 -0.000266123 -0.000438943 5 1 -0.000404736 0.000156294 -0.000411407 6 6 -0.002002813 -0.002710591 -0.000588156 7 1 -0.000340548 -0.000079775 -0.000532976 8 6 -0.000129884 0.001284057 -0.000510403 9 1 0.000399624 -0.000207252 -0.001282193 10 1 0.000631443 0.000019051 -0.000000880 11 6 0.005054450 0.006865487 0.004970305 12 1 -0.001370537 -0.002082104 -0.002140682 13 1 0.000728910 -0.001625255 -0.000203007 14 6 -0.004074916 -0.002194978 -0.000839729 15 1 0.000418976 0.000777548 0.000882120 16 1 -0.000404269 -0.000010263 0.000564218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006865487 RMS 0.001798557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005508177 RMS 0.001256858 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 7.32D-01 RLast= 7.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00239 0.00359 0.01264 0.01454 Eigenvalues --- 0.02675 0.02686 0.02706 0.02851 0.04384 Eigenvalues --- 0.04854 0.05440 0.06696 0.08444 0.09339 Eigenvalues --- 0.13079 0.14936 0.15921 0.15959 0.16003 Eigenvalues --- 0.16034 0.16122 0.16826 0.21507 0.22787 Eigenvalues --- 0.24122 0.28316 0.30325 0.31659 0.33664 Eigenvalues --- 0.36609 0.37187 0.37227 0.37230 0.37235 Eigenvalues --- 0.37240 0.37305 0.37355 0.38085 0.41329 Eigenvalues --- 0.54348 1.073171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05535602D-03. Quartic linear search produced a step of 0.01238. Iteration 1 RMS(Cart)= 0.07549859 RMS(Int)= 0.00350563 Iteration 2 RMS(Cart)= 0.00595791 RMS(Int)= 0.00007444 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00007383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00001 0.00000 0.00009 0.00009 2.02852 R2 2.03049 0.00007 0.00000 -0.00005 -0.00005 2.03044 R3 2.48739 0.00026 -0.00005 -0.00241 -0.00246 2.48492 R4 2.03437 0.00020 0.00001 0.00082 0.00083 2.03519 R5 2.85221 -0.00037 -0.00010 -0.00148 -0.00157 2.85063 R6 2.03326 0.00032 0.00001 0.00163 0.00164 2.03490 R7 2.48626 0.00171 -0.00003 -0.00014 -0.00017 2.48609 R8 2.86064 0.00248 -0.00006 0.00568 0.00562 2.86626 R9 2.02888 -0.00089 -0.00002 -0.00156 -0.00158 2.02730 R10 2.02818 0.00004 0.00001 0.00002 0.00002 2.02820 R11 2.04772 0.00026 0.00003 -0.00047 -0.00044 2.04728 R12 2.05490 -0.00036 0.00001 -0.00319 -0.00318 2.05172 R13 2.94052 -0.00183 -0.00025 -0.01082 -0.01107 2.92944 R14 2.04934 0.00018 -0.00001 0.00107 0.00106 2.05040 R15 2.04801 -0.00052 0.00003 0.00049 0.00053 2.04854 A1 2.03158 -0.00020 0.00002 -0.00101 -0.00100 2.03058 A2 2.12662 0.00009 -0.00001 0.00082 0.00081 2.12743 A3 2.12499 0.00011 -0.00001 0.00019 0.00018 2.12517 A4 2.08778 0.00000 -0.00001 0.00151 0.00149 2.08927 A5 2.17143 0.00112 0.00005 0.00672 0.00676 2.17819 A6 2.02370 -0.00112 -0.00004 -0.00806 -0.00810 2.01560 A7 2.07823 -0.00201 -0.00012 -0.00745 -0.00763 2.07061 A8 2.00815 -0.00122 -0.00007 -0.00422 -0.00434 2.00381 A9 2.19636 0.00324 0.00019 0.01219 0.01233 2.20869 A10 2.13702 0.00138 0.00004 0.00780 0.00779 2.14481 A11 2.11947 -0.00075 -0.00003 -0.00564 -0.00572 2.11376 A12 2.02665 -0.00063 -0.00001 -0.00199 -0.00204 2.02460 A13 1.92186 -0.00362 0.00021 -0.01566 -0.01581 1.90605 A14 1.90990 -0.00158 0.00006 -0.00396 -0.00410 1.90579 A15 1.97884 0.00551 0.00002 0.02818 0.02805 2.00690 A16 1.88112 -0.00039 0.00023 -0.02310 -0.02298 1.85814 A17 1.86700 0.00146 -0.00054 0.01345 0.01295 1.87996 A18 1.90232 -0.00156 0.00003 -0.00110 -0.00110 1.90122 A19 1.93504 -0.00026 -0.00014 0.00039 0.00024 1.93528 A20 1.90904 -0.00052 0.00004 -0.00264 -0.00262 1.90642 A21 1.93028 -0.00025 0.00014 -0.00500 -0.00487 1.92541 A22 1.90053 0.00112 -0.00015 0.01103 0.01087 1.91140 A23 1.90137 0.00016 0.00000 -0.00127 -0.00128 1.90009 A24 1.88671 -0.00023 0.00012 -0.00230 -0.00220 1.88451 D1 -0.00270 -0.00010 0.00000 0.00031 0.00032 -0.00238 D2 -3.11842 -0.00028 0.00013 -0.00781 -0.00770 -3.12611 D3 3.14085 0.00002 -0.00004 0.00206 0.00204 -3.14029 D4 0.02514 -0.00016 0.00009 -0.00606 -0.00598 0.01916 D5 1.98329 -0.00024 0.00151 0.03298 0.03448 2.01777 D6 -2.20383 0.00065 0.00125 0.04520 0.04644 -2.15739 D7 -0.12778 -0.00011 0.00151 0.03768 0.03918 -0.08860 D8 -1.13328 -0.00043 0.00163 0.02500 0.02665 -1.10663 D9 0.96278 0.00046 0.00138 0.03723 0.03861 1.00139 D10 3.03883 -0.00030 0.00163 0.02970 0.03135 3.07018 D11 3.13330 0.00046 -0.00029 0.01287 0.01257 -3.13732 D12 0.00285 -0.00033 -0.00004 -0.00490 -0.00495 -0.00210 D13 0.02529 0.00002 0.00016 -0.00707 -0.00690 0.01840 D14 -3.10515 -0.00077 0.00040 -0.02484 -0.02442 -3.12957 D15 0.58477 -0.00193 0.00225 0.12513 0.12754 0.71231 D16 -1.47988 0.00168 0.00181 0.16510 0.16682 -1.31305 D17 2.67568 0.00106 0.00172 0.15012 0.15174 2.82742 D18 -2.58923 -0.00152 0.00182 0.14430 0.14629 -2.44294 D19 1.62931 0.00208 0.00138 0.18427 0.18558 1.81488 D20 -0.49832 0.00147 0.00129 0.16928 0.17049 -0.32783 D21 -3.11439 0.00036 -0.00267 -0.03040 -0.03314 3.13566 D22 1.06767 0.00044 -0.00254 -0.03446 -0.03708 1.03059 D23 -0.98632 -0.00001 -0.00259 -0.03724 -0.03990 -1.02622 D24 -0.99246 0.00026 -0.00278 -0.02313 -0.02578 -1.01825 D25 -3.09359 0.00034 -0.00265 -0.02720 -0.02972 -3.12332 D26 1.13561 -0.00011 -0.00270 -0.02997 -0.03255 1.10306 D27 1.03695 -0.00021 -0.00278 -0.04362 -0.04645 0.99050 D28 -1.06418 -0.00013 -0.00265 -0.04769 -0.05039 -1.11457 D29 -3.11816 -0.00058 -0.00270 -0.05046 -0.05322 3.11180 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.355166 0.001800 NO RMS Displacement 0.075820 0.001200 NO Predicted change in Energy=-6.193608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055011 -0.212724 0.348359 2 1 0 -0.161858 -0.481830 1.382020 3 1 0 0.939869 0.021630 0.017063 4 6 0 -1.084963 -0.167951 -0.467928 5 1 0 -2.068260 -0.408305 -0.100179 6 6 0 -1.385514 -0.771258 -4.307546 7 1 0 -1.371785 -1.659319 -4.916406 8 6 0 -1.384104 0.401719 -4.903267 9 1 0 -1.393242 1.329022 -4.363894 10 1 0 -1.367694 0.480082 -5.973553 11 6 0 -1.422100 -1.025027 -2.812614 12 1 0 -0.760001 -1.848849 -2.574612 13 1 0 -2.421159 -1.341259 -2.528583 14 6 0 -1.007669 0.182393 -1.933133 15 1 0 -1.665916 1.020922 -2.135272 16 1 0 0.001398 0.478105 -2.196719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073447 0.000000 3 H 1.074460 1.824934 0.000000 4 C 1.314965 2.091161 2.090719 0.000000 5 H 2.071862 2.415925 3.040959 1.076979 0.000000 6 C 4.874387 5.826857 4.973764 3.898329 4.277828 7 H 5.616430 6.520781 5.701619 4.700575 5.024555 8 C 5.451936 6.463697 5.454812 4.481767 4.918725 9 H 5.135482 6.149067 5.132784 4.185034 4.653302 10 H 6.493819 7.515568 6.436032 5.550836 5.981349 11 C 3.538435 4.413414 3.831640 2.519085 2.855726 12 H 3.423110 4.228647 3.620088 2.714616 3.147941 13 H 3.892177 4.597377 4.431060 2.721831 2.625278 14 C 2.503774 3.485230 2.760800 1.508489 2.198521 15 H 3.207074 4.109964 3.524380 2.128605 2.519161 16 H 2.637774 3.708841 2.447434 2.141562 3.076473 6 7 8 9 10 6 C 0.000000 7 H 1.076825 0.000000 8 C 1.315584 2.061117 0.000000 9 H 2.101050 3.039064 1.072799 0.000000 10 H 2.083686 2.386339 1.073276 1.819987 0.000000 11 C 1.516759 2.197908 2.531379 2.819371 3.501407 12 H 2.134369 2.427798 3.298059 3.701539 4.164854 13 H 2.135924 2.627556 3.122912 3.399321 4.036693 14 C 2.586514 3.524827 3.001916 2.715147 4.067337 15 H 2.830072 3.873618 2.850373 2.266282 3.887653 16 H 2.817805 3.721682 3.041521 2.713987 4.017324 11 12 13 14 15 11 C 0.000000 12 H 1.083375 0.000000 13 H 1.085723 1.737588 0.000000 14 C 1.550195 2.144477 2.161950 0.000000 15 H 2.168905 3.041265 2.510973 1.085025 0.000000 16 H 2.159880 2.477347 3.047786 1.084039 1.754527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.838271 -0.174382 -0.397176 2 1 0 -3.829555 0.171545 -0.173612 3 1 0 -2.714348 -0.697638 -1.327397 4 6 0 -1.830645 0.026915 0.423373 5 1 0 -1.992621 0.554704 1.348081 6 6 0 1.989325 0.473763 -0.213125 7 1 0 2.581114 1.286355 -0.599172 8 6 0 2.574775 -0.683675 0.006749 9 1 0 2.050191 -1.539053 0.386272 10 1 0 3.619826 -0.823482 -0.193861 11 6 0 0.532118 0.811124 0.038457 12 1 0 0.163643 1.427171 -0.772970 13 1 0 0.455169 1.411331 0.939914 14 6 0 -0.410587 -0.412747 0.167106 15 1 0 -0.077984 -1.041952 0.986103 16 1 0 -0.355724 -0.994969 -0.745664 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8939616 1.5211167 1.4421906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0846125650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690260264 A.U. after 11 cycles Convg = 0.6160D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121379 0.000004186 0.000892116 2 1 -0.000021551 0.000141740 -0.000030609 3 1 0.000182969 -0.000146175 0.000037529 4 6 -0.001142078 -0.000485958 -0.000677209 5 1 -0.000035771 0.000059273 0.000078920 6 6 -0.000812782 -0.001110097 0.001738956 7 1 -0.000713932 -0.000230238 0.000649192 8 6 0.001147588 0.001139327 -0.000441249 9 1 0.000002752 -0.000088399 -0.000124221 10 1 -0.000138973 0.000193449 -0.000146343 11 6 0.002277380 0.002867021 0.001541115 12 1 0.000862250 -0.001371706 -0.000794722 13 1 -0.001629850 -0.000708050 -0.000688692 14 6 -0.000480383 -0.000847907 -0.002405960 15 1 -0.000347981 0.000022638 -0.000069397 16 1 -0.000271018 0.000560894 0.000440573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867021 RMS 0.000947259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001788081 RMS 0.000605320 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 1.31D+00 RLast= 4.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00239 0.00347 0.01269 0.01446 Eigenvalues --- 0.02675 0.02688 0.02706 0.02872 0.04391 Eigenvalues --- 0.04883 0.05413 0.06896 0.08299 0.08806 Eigenvalues --- 0.13460 0.14730 0.15933 0.15996 0.16005 Eigenvalues --- 0.16062 0.16477 0.16928 0.21431 0.22797 Eigenvalues --- 0.24537 0.28104 0.29647 0.32471 0.34732 Eigenvalues --- 0.37085 0.37215 0.37226 0.37230 0.37235 Eigenvalues --- 0.37253 0.37329 0.37849 0.39066 0.45428 Eigenvalues --- 0.54980 1.067871000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.23901136D-04. Quartic linear search produced a step of 0.63046. Iteration 1 RMS(Cart)= 0.09187593 RMS(Int)= 0.02577492 Iteration 2 RMS(Cart)= 0.04106837 RMS(Int)= 0.00089137 Iteration 3 RMS(Cart)= 0.00129124 RMS(Int)= 0.00010395 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00010395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00006 0.00006 -0.00024 -0.00018 2.02834 R2 2.03044 0.00013 -0.00003 0.00038 0.00035 2.03078 R3 2.48492 0.00156 -0.00155 0.00145 -0.00011 2.48482 R4 2.03519 0.00005 0.00052 0.00030 0.00082 2.03601 R5 2.85063 0.00039 -0.00099 0.00117 0.00017 2.85081 R6 2.03490 -0.00019 0.00104 -0.00032 0.00071 2.03562 R7 2.48609 0.00143 -0.00010 0.00084 0.00073 2.48683 R8 2.86626 -0.00168 0.00354 -0.01125 -0.00770 2.85855 R9 2.02730 -0.00014 -0.00100 -0.00025 -0.00124 2.02605 R10 2.02820 0.00016 0.00001 0.00037 0.00039 2.02859 R11 2.04728 0.00140 -0.00028 0.00435 0.00407 2.05135 R12 2.05172 0.00153 -0.00201 0.00475 0.00275 2.05447 R13 2.92944 -0.00179 -0.00698 -0.00766 -0.01464 2.91480 R14 2.05040 0.00024 0.00067 0.00096 0.00163 2.05203 R15 2.04854 -0.00021 0.00033 -0.00046 -0.00012 2.04841 A1 2.03058 -0.00008 -0.00063 -0.00074 -0.00137 2.02921 A2 2.12743 -0.00010 0.00051 -0.00069 -0.00018 2.12725 A3 2.12517 0.00017 0.00011 0.00144 0.00156 2.12673 A4 2.08927 -0.00004 0.00094 -0.00064 0.00029 2.08955 A5 2.17819 -0.00002 0.00426 0.00102 0.00526 2.18345 A6 2.01560 0.00006 -0.00511 -0.00034 -0.00546 2.01014 A7 2.07061 0.00046 -0.00481 0.00524 0.00036 2.07096 A8 2.00381 -0.00093 -0.00273 -0.00828 -0.01110 1.99272 A9 2.20869 0.00046 0.00777 0.00312 0.01081 2.21950 A10 2.14481 -0.00004 0.00491 0.00056 0.00544 2.15025 A11 2.11376 0.00021 -0.00360 0.00048 -0.00315 2.11060 A12 2.02460 -0.00017 -0.00129 -0.00102 -0.00234 2.02227 A13 1.90605 -0.00084 -0.00997 -0.00232 -0.01273 1.89332 A14 1.90579 -0.00055 -0.00259 -0.00832 -0.01124 1.89456 A15 2.00690 -0.00017 0.01769 0.00816 0.02567 2.03256 A16 1.85814 -0.00001 -0.01448 -0.00243 -0.01712 1.84102 A17 1.87996 0.00132 0.00817 -0.00105 0.00717 1.88713 A18 1.90122 0.00029 -0.00069 0.00530 0.00462 1.90584 A19 1.93528 -0.00045 0.00015 -0.00140 -0.00125 1.93402 A20 1.90642 0.00026 -0.00165 0.00030 -0.00137 1.90505 A21 1.92541 -0.00025 -0.00307 -0.00266 -0.00574 1.91967 A22 1.91140 -0.00016 0.00686 -0.00186 0.00499 1.91639 A23 1.90009 0.00075 -0.00081 0.00652 0.00570 1.90579 A24 1.88451 -0.00015 -0.00139 -0.00089 -0.00231 1.88220 D1 -0.00238 -0.00007 0.00020 -0.00153 -0.00131 -0.00370 D2 -3.12611 -0.00016 -0.00485 -0.00453 -0.00940 -3.13551 D3 -3.14029 -0.00010 0.00129 -0.00579 -0.00449 3.13840 D4 0.01916 -0.00018 -0.00377 -0.00879 -0.01257 0.00658 D5 2.01777 0.00024 0.02174 -0.01396 0.00778 2.02555 D6 -2.15739 -0.00007 0.02928 -0.01696 0.01229 -2.14510 D7 -0.08860 -0.00025 0.02470 -0.01946 0.00524 -0.08336 D8 -1.10663 0.00016 0.01680 -0.01684 -0.00003 -1.10666 D9 1.00139 -0.00015 0.02434 -0.01985 0.00449 1.00588 D10 3.07018 -0.00033 0.01977 -0.02234 -0.00256 3.06762 D11 -3.13732 0.00005 0.00793 0.00310 0.01105 -3.12627 D12 -0.00210 0.00017 -0.00312 0.00753 0.00443 0.00233 D13 0.01840 -0.00005 -0.00435 -0.00352 -0.00788 0.01051 D14 -3.12957 0.00008 -0.01540 0.00091 -0.01451 3.13911 D15 0.71231 -0.00008 0.08041 0.17654 0.25722 0.96952 D16 -1.31305 0.00071 0.10518 0.18538 0.29038 -1.02267 D17 2.82742 0.00088 0.09566 0.17905 0.27466 3.10208 D18 -2.44294 0.00002 0.09223 0.18303 0.27550 -2.16744 D19 1.81488 0.00081 0.11700 0.19187 0.30867 2.12355 D20 -0.32783 0.00098 0.10749 0.18554 0.29295 -0.03488 D21 3.13566 -0.00002 -0.02089 0.01534 -0.00561 3.13006 D22 1.03059 0.00004 -0.02337 0.01707 -0.00636 1.02423 D23 -1.02622 -0.00012 -0.02516 0.01542 -0.00980 -1.03602 D24 -1.01825 -0.00024 -0.01626 0.01701 0.00092 -1.01733 D25 -3.12332 -0.00017 -0.01874 0.01875 0.00016 -3.12315 D26 1.10306 -0.00033 -0.02052 0.01710 -0.00328 1.09978 D27 0.99050 0.00060 -0.02929 0.01633 -0.01305 0.97745 D28 -1.11457 0.00066 -0.03177 0.01806 -0.01381 -1.12838 D29 3.11180 0.00050 -0.03355 0.01641 -0.01725 3.09455 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.644398 0.001800 NO RMS Displacement 0.131458 0.001200 NO Predicted change in Energy=-7.591153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045456 -0.184658 0.337350 2 1 0 -0.111010 -0.483244 1.366248 3 1 0 0.922525 0.132619 -0.005008 4 6 0 -1.091004 -0.205282 -0.459763 5 1 0 -2.045084 -0.532571 -0.081040 6 6 0 -1.458627 -0.757552 -4.303869 7 1 0 -1.660750 -1.632700 -4.898534 8 6 0 -1.271314 0.392102 -4.916234 9 1 0 -1.052241 1.304592 -4.397722 10 1 0 -1.320153 0.461617 -5.986349 11 6 0 -1.419038 -1.016547 -2.814049 12 1 0 -0.690404 -1.797403 -2.619809 13 1 0 -2.376831 -1.431063 -2.509483 14 6 0 -1.079978 0.190413 -1.915483 15 1 0 -1.805163 0.982806 -2.074762 16 1 0 -0.103478 0.574225 -2.187758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073351 0.000000 3 H 1.074645 1.824233 0.000000 4 C 1.314908 2.090925 2.091717 0.000000 5 H 2.072343 2.416137 3.042197 1.077413 0.000000 6 C 4.885301 5.834513 4.994247 3.900936 4.269289 7 H 5.667493 6.555184 5.808293 4.697321 4.956435 8 C 5.425451 6.448420 5.385202 4.499946 4.983256 9 H 5.064818 6.107833 4.956729 4.217671 4.795273 10 H 6.483185 7.511023 6.396428 5.571393 6.032131 11 C 3.536959 4.412509 3.833304 2.511658 2.845260 12 H 3.429532 4.236905 3.628183 2.713141 3.143296 13 H 3.885008 4.588420 4.427556 2.712424 2.610494 14 C 2.507223 3.487474 2.768262 1.508581 2.195294 15 H 3.205904 4.106094 3.528028 2.128333 2.515722 16 H 2.637317 3.707999 2.451958 2.137477 3.071334 6 7 8 9 10 6 C 0.000000 7 H 1.077202 0.000000 8 C 1.315972 2.061989 0.000000 9 H 2.103900 3.041181 1.072140 0.000000 10 H 2.082376 2.384431 1.073482 1.818273 0.000000 11 C 1.512682 2.187041 2.534817 2.833769 3.501176 12 H 2.123091 2.482194 3.225672 3.593644 4.102846 13 H 2.125214 2.502199 3.215362 3.578239 4.097244 14 C 2.597384 3.543958 3.013602 2.720970 4.086953 15 H 2.849185 3.851678 2.950913 2.463043 3.975850 16 H 2.843938 3.826738 2.973481 2.513469 3.990272 11 12 13 14 15 11 C 0.000000 12 H 1.085529 0.000000 13 H 1.087176 1.729282 0.000000 14 C 1.542445 2.144588 2.159595 0.000000 15 H 2.166346 3.044558 2.518442 1.085887 0.000000 16 H 2.157197 2.481083 3.048413 1.083974 1.753693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.826751 -0.253854 -0.394327 2 1 0 -3.822799 0.126946 -0.272002 3 1 0 -2.680583 -0.954448 -1.195990 4 6 0 -1.840429 0.115580 0.392865 5 1 0 -2.024976 0.822718 1.184518 6 6 0 2.001524 0.461195 -0.187863 7 1 0 2.624618 1.294657 -0.466178 8 6 0 2.564903 -0.713369 -0.001352 9 1 0 2.013157 -1.593749 0.263207 10 1 0 3.623854 -0.842587 -0.120888 11 6 0 0.532875 0.800747 -0.061445 12 1 0 0.200128 1.242161 -0.995686 13 1 0 0.421814 1.583271 0.685062 14 6 0 -0.415183 -0.366365 0.282318 15 1 0 -0.117402 -0.816925 1.224375 16 1 0 -0.339437 -1.125640 -0.487592 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7250973 1.5253111 1.4387317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0689762162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690779815 A.U. after 13 cycles Convg = 0.2559D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446915 -0.000137220 0.000409853 2 1 -0.000098724 -0.000103192 -0.000034157 3 1 -0.000061319 0.000186464 -0.000022974 4 6 -0.002189517 -0.000361231 -0.000037810 5 1 0.000312815 0.000103556 0.000344449 6 6 -0.000084407 0.000938836 0.000936567 7 1 -0.000497510 0.000109696 0.000504483 8 6 0.001013959 0.000012456 -0.000747979 9 1 -0.000557361 0.000225868 0.001094692 10 1 -0.000051127 0.000273340 -0.000066704 11 6 -0.000467606 -0.003370384 0.001048859 12 1 0.001473254 -0.000404912 -0.000217078 13 1 -0.001387819 0.000890013 -0.000304399 14 6 0.001519433 0.001542606 -0.002170824 15 1 -0.000493486 -0.000463744 -0.001117834 16 1 0.000122501 0.000557851 0.000380855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370384 RMS 0.000940459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005312182 RMS 0.000990999 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 6.84D-01 RLast= 6.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00172 0.00240 0.00339 0.01272 0.01452 Eigenvalues --- 0.02674 0.02690 0.02749 0.02883 0.04382 Eigenvalues --- 0.04820 0.05388 0.06958 0.08220 0.08722 Eigenvalues --- 0.13531 0.14649 0.15982 0.15997 0.16024 Eigenvalues --- 0.16081 0.16482 0.17006 0.21574 0.22789 Eigenvalues --- 0.24476 0.28032 0.30302 0.32473 0.35208 Eigenvalues --- 0.37024 0.37202 0.37226 0.37230 0.37235 Eigenvalues --- 0.37244 0.37347 0.37847 0.38639 0.46548 Eigenvalues --- 0.55210 1.060291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.88179458D-04. Quartic linear search produced a step of -0.11044. Iteration 1 RMS(Cart)= 0.01524375 RMS(Int)= 0.00008504 Iteration 2 RMS(Cart)= 0.00014098 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00000 0.00002 0.00001 0.00003 2.02837 R2 2.03078 0.00001 -0.00004 0.00003 -0.00001 2.03077 R3 2.48482 0.00124 0.00001 0.00051 0.00052 2.48534 R4 2.03601 -0.00019 -0.00009 -0.00030 -0.00039 2.03562 R5 2.85081 0.00072 -0.00002 0.00157 0.00155 2.85236 R6 2.03562 -0.00027 -0.00008 -0.00039 -0.00047 2.03515 R7 2.48683 0.00037 -0.00008 -0.00023 -0.00031 2.48651 R8 2.85855 -0.00142 0.00085 -0.00292 -0.00207 2.85648 R9 2.02605 0.00061 0.00014 0.00087 0.00101 2.02706 R10 2.02859 0.00009 -0.00004 0.00000 -0.00004 2.02854 R11 2.05135 0.00124 -0.00045 0.00194 0.00149 2.05285 R12 2.05447 0.00080 -0.00030 0.00068 0.00038 2.05485 R13 2.91480 -0.00015 0.00162 -0.00001 0.00161 2.91641 R14 2.05203 0.00016 -0.00018 0.00060 0.00042 2.05245 R15 2.04841 0.00021 0.00001 -0.00005 -0.00004 2.04838 A1 2.02921 0.00013 0.00015 0.00045 0.00060 2.02980 A2 2.12725 -0.00011 0.00002 -0.00046 -0.00044 2.12681 A3 2.12673 -0.00002 -0.00017 0.00001 -0.00016 2.12657 A4 2.08955 0.00005 -0.00003 -0.00036 -0.00039 2.08916 A5 2.18345 -0.00097 -0.00058 -0.00222 -0.00280 2.18066 A6 2.01014 0.00091 0.00060 0.00256 0.00316 2.01330 A7 2.07096 0.00147 -0.00004 0.00389 0.00385 2.07481 A8 1.99272 0.00068 0.00123 0.00109 0.00232 1.99504 A9 2.21950 -0.00214 -0.00119 -0.00498 -0.00617 2.21333 A10 2.15025 -0.00134 -0.00060 -0.00401 -0.00462 2.14563 A11 2.11060 0.00093 0.00035 0.00279 0.00313 2.11373 A12 2.02227 0.00041 0.00026 0.00130 0.00155 2.02381 A13 1.89332 0.00159 0.00141 0.00116 0.00259 1.89591 A14 1.89456 0.00132 0.00124 -0.00101 0.00023 1.89479 A15 2.03256 -0.00531 -0.00283 -0.00832 -0.01116 2.02141 A16 1.84102 0.00005 0.00189 0.00285 0.00474 1.84577 A17 1.88713 0.00159 -0.00079 0.00448 0.00368 1.89081 A18 1.90584 0.00123 -0.00051 0.00192 0.00138 1.90722 A19 1.93402 -0.00002 0.00014 0.00020 0.00033 1.93436 A20 1.90505 0.00081 0.00015 0.00267 0.00282 1.90787 A21 1.91967 -0.00037 0.00063 -0.00264 -0.00201 1.91766 A22 1.91639 -0.00124 -0.00055 -0.00531 -0.00586 1.91053 A23 1.90579 0.00078 -0.00063 0.00575 0.00513 1.91091 A24 1.88220 0.00002 0.00026 -0.00074 -0.00047 1.88173 D1 -0.00370 0.00003 0.00015 0.00007 0.00021 -0.00348 D2 -3.13551 0.00011 0.00104 0.00256 0.00360 -3.13192 D3 3.13840 0.00012 0.00050 0.00344 0.00393 -3.14085 D4 0.00658 0.00020 0.00139 0.00593 0.00732 0.01390 D5 2.02555 0.00049 -0.00086 -0.01833 -0.01919 2.00636 D6 -2.14510 -0.00053 -0.00136 -0.02307 -0.02443 -2.16952 D7 -0.08336 -0.00024 -0.00058 -0.02392 -0.02450 -0.10786 D8 -1.10666 0.00056 0.00000 -0.01593 -0.01593 -1.12259 D9 1.00588 -0.00045 -0.00050 -0.02067 -0.02116 0.98472 D10 3.06762 -0.00016 0.00028 -0.02152 -0.02123 3.04638 D11 -3.12627 -0.00063 -0.00122 -0.01523 -0.01645 3.14047 D12 0.00233 0.00002 -0.00049 -0.00666 -0.00715 -0.00482 D13 0.01051 -0.00049 0.00087 -0.01486 -0.01398 -0.00347 D14 3.13911 0.00015 0.00160 -0.00629 -0.00468 3.13442 D15 0.96952 0.00077 -0.02841 0.04271 0.01429 0.98381 D16 -1.02267 -0.00079 -0.03207 0.03929 0.00724 -1.01543 D17 3.10208 0.00038 -0.03033 0.04367 0.01332 3.11541 D18 -2.16744 0.00064 -0.03043 0.04235 0.01191 -2.15553 D19 2.12355 -0.00092 -0.03409 0.03893 0.00486 2.12842 D20 -0.03488 0.00025 -0.03235 0.04330 0.01095 -0.02393 D21 3.13006 -0.00026 0.00062 -0.01334 -0.01272 3.11734 D22 1.02423 -0.00045 0.00070 -0.01332 -0.01262 1.01162 D23 -1.03602 -0.00021 0.00108 -0.01273 -0.01164 -1.04766 D24 -1.01733 -0.00062 -0.00010 -0.01410 -0.01421 -1.03154 D25 -3.12315 -0.00082 -0.00002 -0.01408 -0.01411 -3.13727 D26 1.09978 -0.00058 0.00036 -0.01349 -0.01313 1.08665 D27 0.97745 0.00091 0.00144 -0.00738 -0.00593 0.97152 D28 -1.12838 0.00071 0.00152 -0.00736 -0.00583 -1.13421 D29 3.09455 0.00096 0.00190 -0.00677 -0.00485 3.08971 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.055028 0.001800 NO RMS Displacement 0.015243 0.001200 NO Predicted change in Energy=-1.011304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047439 -0.184960 0.330219 2 1 0 -0.114556 -0.476072 1.361174 3 1 0 0.923279 0.118919 -0.016496 4 6 0 -1.095977 -0.195089 -0.463616 5 1 0 -2.053269 -0.505534 -0.079447 6 6 0 -1.458987 -0.761539 -4.301037 7 1 0 -1.669085 -1.631101 -4.900665 8 6 0 -1.269602 0.393827 -4.901547 9 1 0 -1.057545 1.300265 -4.368603 10 1 0 -1.317238 0.477571 -5.970674 11 6 0 -1.413034 -1.027609 -2.813762 12 1 0 -0.677382 -1.803749 -2.622679 13 1 0 -2.369102 -1.445061 -2.507072 14 6 0 -1.078766 0.187914 -1.923517 15 1 0 -1.807004 0.974802 -2.097047 16 1 0 -0.102300 0.574768 -2.191495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074638 1.824579 0.000000 4 C 1.315183 2.090932 2.091868 0.000000 5 H 2.072183 2.415546 3.041996 1.077204 0.000000 6 C 4.875802 5.826630 4.980732 3.895952 4.270894 7 H 5.664203 6.554485 5.799830 4.698722 4.965747 8 C 5.403707 6.427482 5.361718 4.480201 4.967457 9 H 5.030421 6.072474 4.925452 4.181684 4.759121 10 H 6.461624 7.490786 6.371874 5.552397 6.017873 11 C 3.529805 4.406850 3.820678 2.513325 2.856386 12 H 3.425917 4.236813 3.612611 2.724805 3.169615 13 H 3.876621 4.580965 4.414609 2.712745 2.622179 14 C 2.506391 3.487086 2.765804 1.509403 2.197980 15 H 3.214457 4.114451 3.537750 2.131267 2.514508 16 H 2.634243 3.704844 2.447495 2.136736 3.071494 6 7 8 9 10 6 C 0.000000 7 H 1.076955 0.000000 8 C 1.315807 2.063957 0.000000 9 H 2.101608 3.041378 1.072674 0.000000 10 H 2.084028 2.390652 1.073459 1.819587 0.000000 11 C 1.511586 2.187448 2.529802 2.821861 3.498691 12 H 2.124617 2.490483 3.220761 3.581575 4.101574 13 H 2.124576 2.500784 3.213086 3.566833 4.098716 14 C 2.588171 3.538460 2.991234 2.686303 4.064511 15 H 2.827290 3.830146 2.914027 2.414038 3.936000 16 H 2.841916 3.828874 2.956301 2.485687 3.970858 11 12 13 14 15 11 C 0.000000 12 H 1.086320 0.000000 13 H 1.087378 1.733188 0.000000 14 C 1.543297 2.148641 2.161506 0.000000 15 H 2.162993 3.045108 2.517898 1.086110 0.000000 16 H 2.161678 2.484750 3.052489 1.083954 1.753557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.819599 -0.247407 -0.396651 2 1 0 -3.816981 0.127427 -0.266858 3 1 0 -2.670158 -0.930690 -1.212518 4 6 0 -1.835810 0.106224 0.401355 5 1 0 -2.024599 0.793283 1.209239 6 6 0 1.999328 0.463932 -0.183625 7 1 0 2.629902 1.296504 -0.446364 8 6 0 2.549249 -0.717875 -0.003998 9 1 0 1.983624 -1.590338 0.259643 10 1 0 3.606871 -0.860779 -0.119449 11 6 0 0.532279 0.807946 -0.063985 12 1 0 0.202118 1.250068 -0.999727 13 1 0 0.419404 1.586655 0.686522 14 6 0 -0.408164 -0.367511 0.276067 15 1 0 -0.096685 -0.820994 1.212534 16 1 0 -0.337196 -1.122987 -0.497997 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6519936 1.5347713 1.4469644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2795017883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690917547 A.U. after 10 cycles Convg = 0.4254D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984955 0.000147215 0.000473883 2 1 -0.000016345 -0.000079268 -0.000024438 3 1 -0.000003507 -0.000025239 -0.000036539 4 6 -0.001535290 -0.000209370 -0.000305525 5 1 0.000185452 -0.000013960 0.000127310 6 6 -0.000146815 0.000499358 0.000386523 7 1 0.000086379 0.000034533 0.000160980 8 6 0.000378183 0.000579617 -0.000769438 9 1 0.000096391 -0.000116029 0.000275706 10 1 -0.000253841 0.000198313 -0.000000895 11 6 0.000000279 -0.002363474 0.001202864 12 1 0.000839486 0.000033237 -0.000165401 13 1 -0.000925657 0.000805263 0.000004280 14 6 0.000525990 0.000887695 -0.000802108 15 1 -0.000253710 -0.000460288 -0.000474483 16 1 0.000038049 0.000082395 -0.000052718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363474 RMS 0.000594959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002402109 RMS 0.000461395 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.36D+00 RLast= 7.45D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00240 0.00341 0.01265 0.01457 Eigenvalues --- 0.02679 0.02687 0.02829 0.03224 0.04380 Eigenvalues --- 0.04837 0.05396 0.06183 0.08149 0.08714 Eigenvalues --- 0.12794 0.14597 0.15778 0.15994 0.16010 Eigenvalues --- 0.16040 0.16329 0.16563 0.21180 0.22812 Eigenvalues --- 0.23282 0.28054 0.28982 0.31976 0.34128 Eigenvalues --- 0.36475 0.37201 0.37220 0.37227 0.37230 Eigenvalues --- 0.37235 0.37321 0.37396 0.37852 0.42769 Eigenvalues --- 0.54532 1.056911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06757103D-05. Quartic linear search produced a step of 0.52732. Iteration 1 RMS(Cart)= 0.01388455 RMS(Int)= 0.00007713 Iteration 2 RMS(Cart)= 0.00009257 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00000 0.00002 0.00005 0.00007 2.02844 R2 2.03077 0.00000 -0.00001 0.00000 -0.00001 2.03077 R3 2.48534 0.00102 0.00027 -0.00005 0.00023 2.48557 R4 2.03562 -0.00012 -0.00021 -0.00024 -0.00045 2.03517 R5 2.85236 0.00028 0.00082 -0.00020 0.00062 2.85298 R6 2.03515 -0.00013 -0.00025 -0.00011 -0.00036 2.03479 R7 2.48651 0.00084 -0.00016 -0.00010 -0.00026 2.48625 R8 2.85648 0.00015 -0.00109 0.00111 0.00002 2.85650 R9 2.02706 0.00006 0.00053 -0.00013 0.00041 2.02747 R10 2.02854 0.00003 -0.00002 -0.00012 -0.00015 2.02840 R11 2.05285 0.00052 0.00079 0.00077 0.00155 2.05440 R12 2.05485 0.00051 0.00020 0.00139 0.00160 2.05644 R13 2.91641 -0.00039 0.00085 0.00081 0.00166 2.91807 R14 2.05245 -0.00009 0.00022 -0.00019 0.00004 2.05249 R15 2.04838 0.00008 -0.00002 0.00026 0.00024 2.04862 A1 2.02980 0.00004 0.00031 -0.00001 0.00030 2.03010 A2 2.12681 -0.00002 -0.00023 0.00017 -0.00007 2.12674 A3 2.12657 -0.00002 -0.00008 -0.00014 -0.00022 2.12634 A4 2.08916 0.00008 -0.00021 0.00016 -0.00005 2.08911 A5 2.18066 -0.00055 -0.00148 -0.00169 -0.00317 2.17749 A6 2.01330 0.00047 0.00167 0.00148 0.00314 2.01644 A7 2.07481 0.00027 0.00203 -0.00027 0.00176 2.07658 A8 1.99504 0.00005 0.00123 -0.00013 0.00109 1.99614 A9 2.21333 -0.00032 -0.00325 0.00039 -0.00286 2.21047 A10 2.14563 -0.00049 -0.00244 -0.00079 -0.00323 2.14240 A11 2.11373 0.00039 0.00165 0.00067 0.00232 2.11605 A12 2.02381 0.00010 0.00082 0.00010 0.00091 2.02472 A13 1.89591 0.00070 0.00137 0.00398 0.00534 1.90125 A14 1.89479 0.00074 0.00012 -0.00043 -0.00036 1.89443 A15 2.02141 -0.00240 -0.00588 -0.00430 -0.01021 2.01120 A16 1.84577 0.00025 0.00250 0.00602 0.00851 1.85428 A17 1.89081 0.00073 0.00194 -0.00171 0.00025 1.89106 A18 1.90722 0.00021 0.00073 -0.00255 -0.00187 1.90535 A19 1.93436 0.00004 0.00018 0.00058 0.00076 1.93511 A20 1.90787 0.00036 0.00149 0.00108 0.00256 1.91043 A21 1.91766 -0.00002 -0.00106 0.00196 0.00089 1.91855 A22 1.91053 -0.00064 -0.00309 -0.00421 -0.00729 1.90324 A23 1.91091 0.00014 0.00270 -0.00123 0.00147 1.91238 A24 1.88173 0.00011 -0.00025 0.00183 0.00158 1.88331 D1 -0.00348 0.00004 0.00011 0.00107 0.00119 -0.00229 D2 -3.13192 0.00009 0.00190 0.00533 0.00723 -3.12469 D3 -3.14085 -0.00005 0.00207 -0.00492 -0.00284 3.13950 D4 0.01390 0.00000 0.00386 -0.00066 0.00320 0.01710 D5 2.00636 0.00020 -0.01012 0.00082 -0.00930 1.99706 D6 -2.16952 -0.00034 -0.01288 -0.00334 -0.01622 -2.18575 D7 -0.10786 0.00001 -0.01292 0.00069 -0.01223 -0.12009 D8 -1.12259 0.00025 -0.00840 0.00493 -0.00347 -1.12606 D9 0.98472 -0.00028 -0.01116 0.00077 -0.01039 0.97432 D10 3.04638 0.00006 -0.01120 0.00479 -0.00640 3.03999 D11 3.14047 0.00008 -0.00867 0.01455 0.00588 -3.13684 D12 -0.00482 0.00024 -0.00377 0.01034 0.00656 0.00174 D13 -0.00347 0.00009 -0.00737 0.01140 0.00403 0.00056 D14 3.13442 0.00026 -0.00247 0.00719 0.00472 3.13914 D15 0.98381 0.00048 0.00753 0.01267 0.02021 1.00402 D16 -1.01543 -0.00057 0.00382 0.00371 0.00753 -1.00790 D17 3.11541 0.00029 0.00703 0.01052 0.01753 3.13294 D18 -2.15553 0.00046 0.00628 0.01569 0.02198 -2.13355 D19 2.12842 -0.00058 0.00256 0.00674 0.00931 2.13772 D20 -0.02393 0.00028 0.00577 0.01355 0.01931 -0.00463 D21 3.11734 -0.00015 -0.00670 0.00392 -0.00278 3.11457 D22 1.01162 -0.00020 -0.00665 0.00495 -0.00170 1.00992 D23 -1.04766 -0.00005 -0.00614 0.00593 -0.00020 -1.04785 D24 -1.03154 -0.00034 -0.00749 0.00481 -0.00268 -1.03422 D25 -3.13727 -0.00039 -0.00744 0.00584 -0.00161 -3.13887 D26 1.08665 -0.00024 -0.00692 0.00682 -0.00010 1.08654 D27 0.97152 0.00046 -0.00313 0.00967 0.00654 0.97806 D28 -1.13421 0.00041 -0.00307 0.01070 0.00761 -1.12659 D29 3.08971 0.00056 -0.00256 0.01168 0.00912 3.09882 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.051530 0.001800 NO RMS Displacement 0.013887 0.001200 NO Predicted change in Energy=-4.470734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046613 -0.178975 0.322426 2 1 0 -0.107327 -0.470205 1.353784 3 1 0 0.922236 0.122998 -0.031107 4 6 0 -1.099843 -0.190770 -0.465350 5 1 0 -2.054375 -0.501613 -0.075351 6 6 0 -1.461442 -0.762605 -4.298369 7 1 0 -1.682953 -1.625703 -4.902870 8 6 0 -1.259067 0.395012 -4.889936 9 1 0 -1.030277 1.291910 -4.347425 10 1 0 -1.312630 0.491464 -5.957633 11 6 0 -1.413394 -1.037322 -2.812721 12 1 0 -0.671457 -1.808301 -2.620368 13 1 0 -2.371175 -1.453448 -2.506583 14 6 0 -1.085325 0.184712 -1.927572 15 1 0 -1.822164 0.961792 -2.108933 16 1 0 -0.112201 0.578408 -2.198255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.074636 1.824777 0.000000 4 C 1.315304 2.091034 2.091847 0.000000 5 H 2.072060 2.415453 3.041762 1.076965 0.000000 6 C 4.867660 5.819446 4.967468 3.892272 4.272419 7 H 5.663422 6.554654 5.794742 4.700067 4.970560 8 C 5.382214 6.407741 5.332944 4.466033 4.961520 9 H 4.993857 6.038267 4.879474 4.156162 4.745115 10 H 6.441384 7.472241 6.344612 5.538582 6.011458 11 C 3.526188 4.403090 3.812990 2.514978 2.861998 12 H 3.421282 4.231150 3.601950 2.728373 3.177578 13 H 3.877005 4.581944 4.411318 2.716113 2.630064 14 C 2.504733 3.486072 2.762371 1.509732 2.200187 15 H 3.219541 4.120885 3.542974 2.133427 2.516135 16 H 2.632824 3.703592 2.444174 2.137763 3.073305 6 7 8 9 10 6 C 0.000000 7 H 1.076767 0.000000 8 C 1.315669 2.064736 0.000000 9 H 2.099844 3.040884 1.072889 0.000000 10 H 2.085184 2.394172 1.073382 1.820222 0.000000 11 C 1.511597 2.188053 2.527888 2.815567 3.498258 12 H 2.129141 2.503254 3.217267 3.566901 4.103335 13 H 2.124941 2.499103 3.214648 3.567030 4.100359 14 C 2.580610 3.533718 2.974897 2.661692 4.048105 15 H 2.810213 3.810590 2.893492 2.397271 3.910668 16 H 2.833592 3.826266 2.931567 2.443538 3.947342 11 12 13 14 15 11 C 0.000000 12 H 1.087142 0.000000 13 H 1.088222 1.740089 0.000000 14 C 1.544178 2.150198 2.161535 0.000000 15 H 2.158441 3.042878 2.508570 1.086129 0.000000 16 H 2.163621 2.487433 3.053927 1.084083 1.754689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.811878 -0.253942 -0.397434 2 1 0 -3.810644 0.120355 -0.276735 3 1 0 -2.655329 -0.940769 -1.208978 4 6 0 -1.833478 0.107778 0.403763 5 1 0 -2.028561 0.800046 1.205363 6 6 0 1.997973 0.462527 -0.182683 7 1 0 2.636618 1.290910 -0.438299 8 6 0 2.535220 -0.725085 -0.003998 9 1 0 1.955849 -1.592316 0.247658 10 1 0 3.592520 -0.878988 -0.106856 11 6 0 0.532377 0.815749 -0.072286 12 1 0 0.201025 1.244976 -1.014544 13 1 0 0.420479 1.598881 0.674983 14 6 0 -0.403373 -0.360445 0.281865 15 1 0 -0.083817 -0.796374 1.223951 16 1 0 -0.329181 -1.126205 -0.481904 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5549345 1.5432691 1.4536221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4372442983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690960848 A.U. after 10 cycles Convg = 0.4577D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841613 -0.000141049 0.000602226 2 1 -0.000007619 0.000127931 0.000020821 3 1 -0.000018525 0.000039064 0.000017717 4 6 -0.000698856 -0.000274473 -0.000680059 5 1 -0.000015646 0.000088606 -0.000016321 6 6 0.000129537 -0.000519058 0.000134710 7 1 -0.000163419 0.000059052 -0.000039226 8 6 0.000345887 0.000936345 -0.000599904 9 1 -0.000163015 -0.000079336 -0.000217709 10 1 -0.000040208 0.000027879 -0.000016658 11 6 0.000345796 -0.001012021 0.001514094 12 1 -0.000163213 0.000121281 -0.000496917 13 1 0.000119095 0.000451172 -0.000060222 14 6 -0.000471160 0.000370503 -0.000283318 15 1 0.000090920 -0.000105112 0.000010453 16 1 -0.000131186 -0.000090785 0.000110313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514094 RMS 0.000417389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001175645 RMS 0.000267943 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Trust test= 9.69D-01 RLast= 5.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00240 0.00338 0.01291 0.01460 Eigenvalues --- 0.02676 0.02722 0.02811 0.03269 0.04388 Eigenvalues --- 0.04866 0.05411 0.05892 0.08326 0.08702 Eigenvalues --- 0.12341 0.14492 0.15906 0.15993 0.16015 Eigenvalues --- 0.16048 0.16289 0.16570 0.21342 0.22542 Eigenvalues --- 0.22904 0.28000 0.29174 0.31795 0.34114 Eigenvalues --- 0.36928 0.37217 0.37220 0.37227 0.37230 Eigenvalues --- 0.37237 0.37319 0.37643 0.37916 0.45837 Eigenvalues --- 0.54578 1.065911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22063695D-05. Quartic linear search produced a step of -0.02256. Iteration 1 RMS(Cart)= 0.00396619 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 -0.00001 0.00000 -0.00001 -0.00001 2.02843 R2 2.03077 -0.00001 0.00000 -0.00004 -0.00004 2.03073 R3 2.48557 0.00104 -0.00001 0.00077 0.00076 2.48633 R4 2.03517 -0.00002 0.00001 -0.00009 -0.00008 2.03509 R5 2.85298 -0.00002 -0.00001 0.00007 0.00006 2.85304 R6 2.03479 0.00001 0.00001 0.00004 0.00005 2.03485 R7 2.48625 0.00118 0.00001 0.00061 0.00062 2.48687 R8 2.85650 0.00080 0.00000 0.00073 0.00073 2.85724 R9 2.02747 -0.00021 -0.00001 -0.00014 -0.00015 2.02732 R10 2.02840 0.00002 0.00000 -0.00004 -0.00004 2.02836 R11 2.05440 -0.00029 -0.00004 -0.00064 -0.00067 2.05373 R12 2.05644 -0.00029 -0.00004 -0.00078 -0.00082 2.05563 R13 2.91807 -0.00020 -0.00004 -0.00054 -0.00058 2.91750 R14 2.05249 -0.00014 0.00000 0.00003 0.00003 2.05251 R15 2.04862 -0.00018 -0.00001 -0.00017 -0.00017 2.04845 A1 2.03010 -0.00001 -0.00001 0.00001 0.00000 2.03011 A2 2.12674 0.00002 0.00000 0.00010 0.00010 2.12684 A3 2.12634 -0.00001 0.00001 -0.00012 -0.00011 2.12623 A4 2.08911 0.00002 0.00000 0.00017 0.00017 2.08928 A5 2.17749 0.00004 0.00007 -0.00018 -0.00012 2.17737 A6 2.01644 -0.00005 -0.00007 0.00009 0.00002 2.01646 A7 2.07658 -0.00040 -0.00004 -0.00013 -0.00017 2.07640 A8 1.99614 -0.00029 -0.00002 -0.00052 -0.00055 1.99558 A9 2.21047 0.00069 0.00006 0.00067 0.00073 2.21120 A10 2.14240 0.00018 0.00007 0.00042 0.00049 2.14289 A11 2.11605 -0.00007 -0.00005 -0.00041 -0.00047 2.11559 A12 2.02472 -0.00011 -0.00002 0.00000 -0.00002 2.02470 A13 1.90125 -0.00033 -0.00012 -0.00093 -0.00105 1.90020 A14 1.89443 0.00009 0.00001 -0.00038 -0.00038 1.89405 A15 2.01120 -0.00001 0.00023 -0.00115 -0.00092 2.01028 A16 1.85428 0.00013 -0.00019 0.00120 0.00101 1.85529 A17 1.89106 0.00042 -0.00001 0.00256 0.00255 1.89361 A18 1.90535 -0.00028 0.00004 -0.00110 -0.00106 1.90429 A19 1.93511 -0.00011 -0.00002 -0.00022 -0.00024 1.93487 A20 1.91043 0.00006 -0.00006 0.00083 0.00077 1.91120 A21 1.91855 -0.00002 -0.00002 -0.00097 -0.00099 1.91756 A22 1.90324 0.00003 0.00016 -0.00019 -0.00002 1.90322 A23 1.91238 0.00005 -0.00003 0.00038 0.00035 1.91273 A24 1.88331 0.00000 -0.00004 0.00019 0.00016 1.88347 D1 -0.00229 -0.00007 -0.00003 -0.00052 -0.00055 -0.00284 D2 -3.12469 -0.00015 -0.00016 -0.00543 -0.00559 -3.13028 D3 3.13950 0.00008 0.00006 0.00411 0.00417 -3.13952 D4 0.01710 0.00000 -0.00007 -0.00080 -0.00088 0.01622 D5 1.99706 0.00003 0.00021 -0.00289 -0.00269 1.99437 D6 -2.18575 0.00003 0.00037 -0.00273 -0.00237 -2.18811 D7 -0.12009 0.00005 0.00028 -0.00258 -0.00230 -0.12239 D8 -1.12606 -0.00005 0.00008 -0.00762 -0.00754 -1.13360 D9 0.97432 -0.00005 0.00023 -0.00746 -0.00723 0.96710 D10 3.03999 -0.00003 0.00014 -0.00731 -0.00716 3.03282 D11 -3.13684 -0.00015 -0.00013 -0.00723 -0.00737 3.13898 D12 0.00174 0.00000 -0.00015 -0.00170 -0.00185 -0.00011 D13 0.00056 -0.00007 -0.00009 -0.00151 -0.00160 -0.00104 D14 3.13914 0.00008 -0.00011 0.00403 0.00392 -3.14012 D15 1.00402 -0.00004 -0.00046 0.01210 0.01164 1.01566 D16 -1.00790 -0.00006 -0.00017 0.01138 0.01121 -0.99669 D17 3.13294 0.00025 -0.00040 0.01392 0.01353 -3.13672 D18 -2.13355 -0.00011 -0.00050 0.00660 0.00610 -2.12744 D19 2.13772 -0.00013 -0.00021 0.00588 0.00567 2.14339 D20 -0.00463 0.00018 -0.00044 0.00842 0.00799 0.00336 D21 3.11457 0.00003 0.00006 -0.00218 -0.00212 3.11245 D22 1.00992 0.00001 0.00004 -0.00295 -0.00291 1.00701 D23 -1.04785 -0.00004 0.00000 -0.00329 -0.00329 -1.05114 D24 -1.03422 -0.00008 0.00006 -0.00223 -0.00217 -1.03639 D25 -3.13887 -0.00010 0.00004 -0.00299 -0.00296 3.14136 D26 1.08654 -0.00015 0.00000 -0.00333 -0.00333 1.08321 D27 0.97806 0.00014 -0.00015 0.00000 -0.00015 0.97791 D28 -1.12659 0.00012 -0.00017 -0.00077 -0.00094 -1.12753 D29 3.09882 0.00008 -0.00021 -0.00111 -0.00131 3.09751 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.018489 0.001800 NO RMS Displacement 0.003966 0.001200 NO Predicted change in Energy=-6.123201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046898 -0.179993 0.322401 2 1 0 -0.108184 -0.466638 1.355002 3 1 0 0.921865 0.121630 -0.031604 4 6 0 -1.100638 -0.191942 -0.465365 5 1 0 -2.055968 -0.498677 -0.074178 6 6 0 -1.461121 -0.762229 -4.298260 7 1 0 -1.692737 -1.623045 -4.902277 8 6 0 -1.255905 0.395129 -4.890079 9 1 0 -1.023738 1.291464 -4.348227 10 1 0 -1.315511 0.492446 -5.957356 11 6 0 -1.410452 -1.038812 -2.812651 12 1 0 -0.666581 -1.808207 -2.623465 13 1 0 -2.366813 -1.456830 -2.506183 14 6 0 -1.086422 0.183928 -1.927522 15 1 0 -1.824983 0.959166 -2.109849 16 1 0 -0.113919 0.579965 -2.196650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073399 0.000000 3 H 1.074615 1.824756 0.000000 4 C 1.315707 2.091449 2.092127 0.000000 5 H 2.072485 2.416080 3.042052 1.076925 0.000000 6 C 4.867189 5.820410 4.966305 3.891819 4.273894 7 H 5.664666 6.557562 5.796852 4.699449 4.970581 8 C 5.381673 6.407881 5.331253 4.466190 4.963052 9 H 4.993412 6.037879 4.877204 4.157286 4.747378 10 H 6.441808 7.473155 6.344911 5.538639 6.011853 11 C 3.524968 4.403704 3.810584 2.514542 2.864903 12 H 3.422457 4.235542 3.600719 2.730955 3.184985 13 H 3.874687 4.581553 4.408002 2.714420 2.632361 14 C 2.505035 3.486423 2.762536 1.509763 2.200193 15 H 3.221041 4.121347 3.544819 2.134023 2.514481 16 H 2.632042 3.702653 2.443429 2.137008 3.072444 6 7 8 9 10 6 C 0.000000 7 H 1.076794 0.000000 8 C 1.315994 2.064944 0.000000 9 H 2.100347 3.041199 1.072810 0.000000 10 H 2.085189 2.393907 1.073361 1.820125 0.000000 11 C 1.511985 2.188047 2.528988 2.817398 3.498991 12 H 2.128450 2.506045 3.215513 3.565154 4.102309 13 H 2.124686 2.494649 3.216649 3.570728 4.100672 14 C 2.579924 3.532978 2.974907 2.662777 4.048114 15 H 2.807977 3.805648 2.893383 2.400573 3.909053 16 H 2.834290 3.829665 2.931357 2.441984 3.948973 11 12 13 14 15 11 C 0.000000 12 H 1.086786 0.000000 13 H 1.087790 1.740118 0.000000 14 C 1.543872 2.151558 2.160170 0.000000 15 H 2.158166 3.043689 2.507528 1.086144 0.000000 16 H 2.163537 2.488166 3.052847 1.083992 1.754727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.811505 -0.254178 -0.397710 2 1 0 -3.811543 0.115997 -0.274906 3 1 0 -2.654023 -0.941032 -1.209023 4 6 0 -1.833364 0.108576 0.403998 5 1 0 -2.029919 0.797822 1.207785 6 6 0 1.997806 0.462383 -0.181848 7 1 0 2.637759 1.292776 -0.427598 8 6 0 2.535063 -0.725880 -0.005130 9 1 0 1.955877 -1.594038 0.243398 10 1 0 3.593205 -0.877879 -0.101753 11 6 0 0.531600 0.815876 -0.075166 12 1 0 0.203119 1.242074 -1.019390 13 1 0 0.418644 1.600531 0.669712 14 6 0 -0.403084 -0.359493 0.283186 15 1 0 -0.082381 -0.792579 1.226210 16 1 0 -0.329838 -1.127371 -0.478414 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491493 1.5434196 1.4537690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4300085830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690966227 A.U. after 9 cycles Convg = 0.7326D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332945 0.000131773 0.000353003 2 1 0.000014180 -0.000074984 -0.000036517 3 1 0.000013924 -0.000063604 -0.000023218 4 6 -0.000424440 0.000201101 -0.000231911 5 1 0.000019421 -0.000101013 -0.000017993 6 6 -0.000353795 -0.000190769 0.000064868 7 1 0.000170493 0.000021978 -0.000097731 8 6 -0.000080822 0.000556267 -0.000387842 9 1 0.000090702 -0.000109579 -0.000163904 10 1 0.000083425 0.000018918 -0.000044677 11 6 0.000278476 -0.000542477 0.000851868 12 1 0.000004565 0.000058111 -0.000191752 13 1 -0.000087300 0.000221593 -0.000045876 14 6 -0.000068600 0.000076999 -0.000120176 15 1 0.000098115 -0.000165377 0.000080240 16 1 -0.000091289 -0.000038939 0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851868 RMS 0.000230610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000692248 RMS 0.000168373 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Trust test= 8.79D-01 RLast= 3.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00243 0.00337 0.01338 0.01705 Eigenvalues --- 0.02682 0.02724 0.03166 0.04150 0.04496 Eigenvalues --- 0.04866 0.04980 0.05413 0.08339 0.08553 Eigenvalues --- 0.12039 0.14461 0.15871 0.15993 0.16014 Eigenvalues --- 0.16040 0.16179 0.16480 0.21310 0.21721 Eigenvalues --- 0.23032 0.27890 0.29098 0.31779 0.34913 Eigenvalues --- 0.36886 0.37217 0.37227 0.37230 0.37236 Eigenvalues --- 0.37291 0.37305 0.37630 0.38028 0.45666 Eigenvalues --- 0.55055 0.846801000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52533939D-06. Quartic linear search produced a step of -0.10812. Iteration 1 RMS(Cart)= 0.00148852 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 -0.00002 0.00000 -0.00003 -0.00002 2.02841 R2 2.03073 0.00000 0.00000 0.00000 0.00000 2.03073 R3 2.48633 0.00046 -0.00008 0.00065 0.00057 2.48690 R4 2.03509 0.00001 0.00001 -0.00002 -0.00002 2.03508 R5 2.85304 0.00002 -0.00001 0.00011 0.00011 2.85314 R6 2.03485 0.00000 -0.00001 0.00003 0.00003 2.03488 R7 2.48687 0.00069 -0.00007 0.00072 0.00066 2.48753 R8 2.85724 0.00068 -0.00008 0.00138 0.00130 2.85854 R9 2.02732 -0.00015 0.00002 -0.00019 -0.00017 2.02714 R10 2.02836 0.00004 0.00000 0.00006 0.00006 2.02842 R11 2.05373 -0.00007 0.00007 -0.00042 -0.00035 2.05338 R12 2.05563 -0.00002 0.00009 -0.00039 -0.00030 2.05533 R13 2.91750 -0.00004 0.00006 -0.00018 -0.00012 2.91738 R14 2.05251 -0.00020 0.00000 -0.00024 -0.00024 2.05227 R15 2.04845 -0.00010 0.00002 -0.00014 -0.00012 2.04833 A1 2.03011 0.00001 0.00000 0.00005 0.00005 2.03015 A2 2.12684 0.00000 -0.00001 0.00005 0.00004 2.12688 A3 2.12623 0.00000 0.00001 -0.00009 -0.00008 2.12616 A4 2.08928 -0.00002 -0.00002 -0.00006 -0.00007 2.08920 A5 2.17737 0.00003 0.00001 -0.00008 -0.00006 2.17731 A6 2.01646 -0.00001 0.00000 0.00010 0.00010 2.01656 A7 2.07640 -0.00037 0.00002 -0.00078 -0.00076 2.07564 A8 1.99558 -0.00016 0.00006 -0.00032 -0.00026 1.99532 A9 2.21120 0.00053 -0.00008 0.00110 0.00102 2.21222 A10 2.14289 0.00010 -0.00005 0.00039 0.00034 2.14323 A11 2.11559 -0.00002 0.00005 -0.00021 -0.00016 2.11542 A12 2.02470 -0.00008 0.00000 -0.00018 -0.00017 2.02453 A13 1.90020 -0.00016 0.00011 -0.00052 -0.00040 1.89980 A14 1.89405 -0.00005 0.00004 -0.00124 -0.00120 1.89285 A15 2.01028 0.00015 0.00010 -0.00090 -0.00081 2.00947 A16 1.85529 0.00012 -0.00011 0.00181 0.00170 1.85699 A17 1.89361 0.00009 -0.00028 0.00136 0.00108 1.89469 A18 1.90429 -0.00015 0.00011 -0.00027 -0.00016 1.90413 A19 1.93487 0.00003 0.00003 0.00011 0.00013 1.93501 A20 1.91120 -0.00004 -0.00008 -0.00018 -0.00026 1.91094 A21 1.91756 0.00001 0.00011 -0.00020 -0.00009 1.91747 A22 1.90322 -0.00001 0.00000 -0.00063 -0.00063 1.90259 A23 1.91273 0.00000 -0.00004 0.00075 0.00071 1.91344 A24 1.88347 0.00002 -0.00002 0.00015 0.00013 1.88360 D1 -0.00284 0.00004 0.00006 -0.00033 -0.00027 -0.00311 D2 -3.13028 0.00011 0.00060 0.00232 0.00292 -3.12736 D3 -3.13952 -0.00009 -0.00045 -0.00198 -0.00243 3.14124 D4 0.01622 -0.00002 0.00009 0.00067 0.00076 0.01699 D5 1.99437 -0.00001 0.00029 -0.00111 -0.00082 1.99355 D6 -2.18811 -0.00003 0.00026 -0.00194 -0.00169 -2.18980 D7 -0.12239 -0.00003 0.00025 -0.00199 -0.00174 -0.12413 D8 -1.13360 0.00006 0.00082 0.00144 0.00225 -1.13135 D9 0.96710 0.00003 0.00078 0.00061 0.00139 0.96849 D10 3.03282 0.00004 0.00077 0.00056 0.00134 3.03416 D11 3.13898 0.00016 0.00080 0.00153 0.00233 3.14130 D12 -0.00011 -0.00002 0.00020 0.00003 0.00022 0.00012 D13 -0.00104 0.00005 0.00017 -0.00097 -0.00079 -0.00183 D14 -3.14012 -0.00012 -0.00042 -0.00247 -0.00289 3.14017 D15 1.01566 -0.00008 -0.00126 0.00112 -0.00014 1.01552 D16 -0.99669 -0.00011 -0.00121 -0.00008 -0.00129 -0.99798 D17 -3.13672 0.00002 -0.00146 0.00186 0.00040 -3.13632 D18 -2.12744 0.00002 -0.00066 0.00352 0.00286 -2.12459 D19 2.14339 0.00000 -0.00061 0.00232 0.00170 2.14509 D20 0.00336 0.00012 -0.00086 0.00426 0.00340 0.00676 D21 3.11245 -0.00003 0.00023 -0.00094 -0.00071 3.11173 D22 1.00701 0.00001 0.00031 -0.00038 -0.00007 1.00694 D23 -1.05114 0.00000 0.00036 -0.00062 -0.00027 -1.05141 D24 -1.03639 -0.00007 0.00023 -0.00120 -0.00097 -1.03736 D25 3.14136 -0.00002 0.00032 -0.00064 -0.00032 3.14103 D26 1.08321 -0.00004 0.00036 -0.00088 -0.00052 1.08269 D27 0.97791 0.00004 0.00002 0.00154 0.00155 0.97946 D28 -1.12753 0.00008 0.00010 0.00210 0.00220 -1.12533 D29 3.09751 0.00007 0.00014 0.00186 0.00200 3.09951 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-2.842842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046535 -0.179222 0.322691 2 1 0 -0.106823 -0.467913 1.354768 3 1 0 0.921950 0.122723 -0.031798 4 6 0 -1.100891 -0.191308 -0.464753 5 1 0 -2.055458 -0.500514 -0.073671 6 6 0 -1.462468 -0.761600 -4.297874 7 1 0 -1.694041 -1.622337 -4.902048 8 6 0 -1.255328 0.395294 -4.890700 9 1 0 -1.020999 1.291605 -4.349921 10 1 0 -1.313666 0.491504 -5.958182 11 6 0 -1.410667 -1.039199 -2.811793 12 1 0 -0.666405 -1.808307 -2.624041 13 1 0 -2.367358 -1.456538 -2.505991 14 6 0 -1.087194 0.183947 -1.927130 15 1 0 -1.826834 0.957962 -2.109512 16 1 0 -0.115292 0.581254 -2.196307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074615 1.824771 0.000000 4 C 1.316010 2.091731 2.092356 0.000000 5 H 2.072704 2.416336 3.042225 1.076917 0.000000 6 C 4.867613 5.820342 4.966577 3.892145 4.273604 7 H 5.665223 6.557415 5.797238 4.699921 4.970144 8 C 5.382444 6.408593 5.331395 4.467322 4.964519 9 H 4.994620 6.039462 4.877246 4.159321 4.750591 10 H 6.442427 7.473700 6.344762 5.539790 6.013470 11 C 3.524969 4.403022 3.810450 2.514652 2.864131 12 H 3.423651 4.235647 3.601593 2.732396 3.184992 13 H 3.875461 4.581796 4.408542 2.715032 2.632004 14 C 2.505306 3.486675 2.762733 1.509818 2.200303 15 H 3.221531 4.122231 3.545466 2.133786 2.514770 16 H 2.632187 3.702831 2.443608 2.136946 3.072467 6 7 8 9 10 6 C 0.000000 7 H 1.076809 0.000000 8 C 1.316342 2.064808 0.000000 9 H 2.100775 3.041198 1.072719 0.000000 10 H 2.085434 2.393414 1.073395 1.819978 0.000000 11 C 1.512674 2.188497 2.530565 2.819633 3.500318 12 H 2.128621 2.505980 3.215654 3.565649 4.101777 13 H 2.124290 2.494380 3.217566 3.572821 4.101555 14 C 2.579790 3.532854 2.975850 2.664809 4.049106 15 H 2.806882 3.804449 2.894517 2.404189 3.910651 16 H 2.834559 3.830051 2.931556 2.441917 3.949159 11 12 13 14 15 11 C 0.000000 12 H 1.086602 0.000000 13 H 1.087633 1.740954 0.000000 14 C 1.543810 2.152167 2.159882 0.000000 15 H 2.157555 3.043613 2.505827 1.086015 0.000000 16 H 2.163952 2.489314 3.052917 1.083929 1.754656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.811688 -0.255437 -0.397645 2 1 0 -3.811402 0.116330 -0.277152 3 1 0 -2.653668 -0.943578 -1.207762 4 6 0 -1.833751 0.108765 0.404151 5 1 0 -2.030354 0.801014 1.205330 6 6 0 1.997860 0.462232 -0.181180 7 1 0 2.637958 1.292202 -0.428047 8 6 0 2.535731 -0.726215 -0.004993 9 1 0 1.957176 -1.594968 0.242528 10 1 0 3.593831 -0.877844 -0.103028 11 6 0 0.530970 0.816380 -0.076320 12 1 0 0.203827 1.240806 -1.021594 13 1 0 0.418722 1.601467 0.667981 14 6 0 -0.403150 -0.358709 0.284145 15 1 0 -0.082188 -0.789016 1.228205 16 1 0 -0.329733 -1.128513 -0.475404 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5420438 1.5430510 1.4533556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4020239472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690969616 A.U. after 8 cycles Convg = 0.8811D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043645 0.000024132 0.000070174 2 1 -0.000014126 0.000007122 -0.000010136 3 1 -0.000001821 -0.000002991 -0.000008365 4 6 -0.000019395 -0.000068650 -0.000070680 5 1 -0.000006961 0.000003142 0.000007775 6 6 0.000004332 -0.000008936 -0.000033216 7 1 0.000068539 0.000017396 -0.000057316 8 6 -0.000045363 0.000123908 -0.000135011 9 1 0.000042271 -0.000053540 -0.000079547 10 1 -0.000007381 0.000012566 -0.000013100 11 6 0.000113824 -0.000079724 0.000276341 12 1 0.000001600 -0.000020449 -0.000099559 13 1 -0.000068901 0.000064248 0.000094798 14 6 -0.000116527 0.000106498 0.000058080 15 1 0.000068138 -0.000063137 0.000033597 16 1 -0.000061872 -0.000061586 -0.000033834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276341 RMS 0.000071477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327230 RMS 0.000076897 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 Trust test= 1.19D+00 RLast= 9.72D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00247 0.00345 0.01368 0.01725 Eigenvalues --- 0.02683 0.02729 0.03233 0.04107 0.04482 Eigenvalues --- 0.04866 0.05109 0.05417 0.08336 0.08677 Eigenvalues --- 0.11762 0.14235 0.15753 0.15962 0.15996 Eigenvalues --- 0.16030 0.16088 0.16406 0.20688 0.21443 Eigenvalues --- 0.23030 0.27724 0.29113 0.31525 0.34344 Eigenvalues --- 0.36923 0.37186 0.37216 0.37230 0.37231 Eigenvalues --- 0.37242 0.37292 0.37593 0.38193 0.39315 Eigenvalues --- 0.54564 0.778911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59396539D-06. Quartic linear search produced a step of 0.23890. Iteration 1 RMS(Cart)= 0.00183232 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00001 -0.00001 -0.00003 -0.00003 2.02837 R2 2.03073 0.00000 0.00000 0.00000 0.00000 2.03073 R3 2.48690 0.00005 0.00014 -0.00007 0.00007 2.48696 R4 2.03508 0.00001 0.00000 0.00003 0.00003 2.03510 R5 2.85314 0.00000 0.00003 -0.00002 0.00001 2.85315 R6 2.03488 0.00000 0.00001 0.00002 0.00003 2.03491 R7 2.48753 0.00017 0.00016 0.00005 0.00021 2.48773 R8 2.85854 0.00033 0.00031 0.00073 0.00104 2.85958 R9 2.02714 -0.00008 -0.00004 -0.00011 -0.00015 2.02699 R10 2.02842 0.00001 0.00002 0.00004 0.00006 2.02848 R11 2.05338 0.00000 -0.00008 -0.00001 -0.00010 2.05328 R12 2.05533 0.00006 -0.00007 0.00022 0.00015 2.05548 R13 2.91738 -0.00004 -0.00003 -0.00002 -0.00005 2.91733 R14 2.05227 -0.00010 -0.00006 -0.00020 -0.00026 2.05201 R15 2.04833 -0.00007 -0.00003 -0.00012 -0.00015 2.04818 A1 2.03015 0.00001 0.00001 0.00010 0.00011 2.03026 A2 2.12688 -0.00001 0.00001 -0.00009 -0.00008 2.12680 A3 2.12616 0.00000 -0.00002 -0.00002 -0.00003 2.12612 A4 2.08920 -0.00002 -0.00002 -0.00008 -0.00010 2.08910 A5 2.17731 0.00003 -0.00002 0.00015 0.00013 2.17744 A6 2.01656 -0.00001 0.00002 -0.00003 -0.00001 2.01655 A7 2.07564 -0.00020 -0.00018 -0.00068 -0.00086 2.07478 A8 1.99532 -0.00008 -0.00006 -0.00016 -0.00023 1.99510 A9 2.21222 0.00028 0.00024 0.00084 0.00108 2.21331 A10 2.14323 0.00005 0.00008 0.00025 0.00033 2.14356 A11 2.11542 -0.00002 -0.00004 -0.00013 -0.00017 2.11525 A12 2.02453 -0.00004 -0.00004 -0.00011 -0.00015 2.02438 A13 1.89980 -0.00014 -0.00010 -0.00060 -0.00070 1.89910 A14 1.89285 0.00003 -0.00029 0.00042 0.00013 1.89298 A15 2.00947 0.00017 -0.00019 0.00015 -0.00004 2.00944 A16 1.85699 0.00005 0.00041 0.00031 0.00072 1.85771 A17 1.89469 0.00005 0.00026 0.00048 0.00074 1.89543 A18 1.90413 -0.00016 -0.00004 -0.00075 -0.00079 1.90334 A19 1.93501 -0.00002 0.00003 -0.00010 -0.00007 1.93494 A20 1.91094 -0.00001 -0.00006 0.00006 0.00000 1.91094 A21 1.91747 0.00004 -0.00002 0.00040 0.00038 1.91785 A22 1.90259 0.00003 -0.00015 0.00001 -0.00014 1.90245 A23 1.91344 -0.00004 0.00017 -0.00045 -0.00028 1.91316 A24 1.88360 0.00000 0.00003 0.00008 0.00011 1.88371 D1 -0.00311 0.00000 -0.00006 0.00051 0.00045 -0.00266 D2 -3.12736 -0.00002 0.00070 -0.00173 -0.00103 -3.12839 D3 3.14124 0.00001 -0.00058 0.00131 0.00072 -3.14122 D4 0.01699 -0.00001 0.00018 -0.00094 -0.00076 0.01623 D5 1.99355 0.00000 -0.00020 0.00373 0.00354 1.99708 D6 -2.18980 0.00001 -0.00040 0.00372 0.00332 -2.18648 D7 -0.12413 0.00004 -0.00042 0.00409 0.00368 -0.12045 D8 -1.13135 -0.00002 0.00054 0.00157 0.00211 -1.12924 D9 0.96849 -0.00001 0.00033 0.00156 0.00189 0.97038 D10 3.03416 0.00002 0.00032 0.00193 0.00225 3.03641 D11 3.14130 0.00006 0.00056 0.00097 0.00153 -3.14035 D12 0.00012 0.00002 0.00005 0.00080 0.00085 0.00097 D13 -0.00183 0.00004 -0.00019 0.00108 0.00089 -0.00094 D14 3.14017 0.00000 -0.00069 0.00090 0.00021 3.14038 D15 1.01552 -0.00004 -0.00003 -0.00351 -0.00354 1.01198 D16 -0.99798 -0.00004 -0.00031 -0.00379 -0.00409 -1.00208 D17 -3.13632 0.00003 0.00010 -0.00323 -0.00314 -3.13945 D18 -2.12459 -0.00002 0.00068 -0.00361 -0.00293 -2.12752 D19 2.14509 -0.00002 0.00041 -0.00389 -0.00348 2.14161 D20 0.00676 0.00005 0.00081 -0.00334 -0.00252 0.00424 D21 3.11173 0.00002 -0.00017 0.00106 0.00089 3.11262 D22 1.00694 0.00003 -0.00002 0.00104 0.00102 1.00796 D23 -1.05141 0.00003 -0.00006 0.00120 0.00113 -1.05027 D24 -1.03736 -0.00001 -0.00023 0.00075 0.00052 -1.03684 D25 3.14103 0.00000 -0.00008 0.00073 0.00065 -3.14150 D26 1.08269 0.00000 -0.00013 0.00089 0.00077 1.08345 D27 0.97946 -0.00002 0.00037 0.00098 0.00135 0.98081 D28 -1.12533 -0.00001 0.00053 0.00096 0.00149 -1.12385 D29 3.09951 0.00000 0.00048 0.00112 0.00160 3.10110 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004842 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-9.281801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046295 -0.178524 0.323784 2 1 0 -0.106884 -0.466962 1.355895 3 1 0 0.921848 0.125222 -0.030104 4 6 0 -1.100103 -0.192726 -0.464416 5 1 0 -2.054456 -0.503076 -0.073682 6 6 0 -1.462314 -0.761055 -4.298231 7 1 0 -1.692000 -1.622077 -4.902748 8 6 0 -1.255965 0.395723 -4.891802 9 1 0 -1.022098 1.292596 -4.351916 10 1 0 -1.313973 0.490976 -5.959418 11 6 0 -1.411493 -1.039217 -2.811660 12 1 0 -0.668669 -1.809814 -2.624618 13 1 0 -2.369302 -1.454287 -2.505993 14 6 0 -1.086474 0.183213 -1.926621 15 1 0 -1.825429 0.957827 -2.108421 16 1 0 -0.114401 0.579535 -2.196315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074616 1.824819 0.000000 4 C 1.316044 2.091703 2.092368 0.000000 5 H 2.072685 2.416202 3.042210 1.076931 0.000000 6 C 4.869032 5.821754 4.968564 3.892600 4.273640 7 H 5.666465 6.558773 5.798958 4.700232 4.970253 8 C 5.384737 6.410798 5.334055 4.469039 4.965854 9 H 4.997856 6.042580 4.880548 4.162322 4.753261 10 H 6.444678 7.475862 6.347396 5.541501 6.014844 11 C 3.526410 4.404315 3.812801 2.514570 2.863105 12 H 3.426592 4.238318 3.606330 2.732688 3.183590 13 H 3.877057 4.583397 4.410958 2.714855 2.630602 14 C 2.505424 3.486723 2.762879 1.509821 2.200311 15 H 3.220595 4.121275 3.544032 2.133687 2.515324 16 H 2.632525 3.703162 2.443907 2.137164 3.072691 6 7 8 9 10 6 C 0.000000 7 H 1.076826 0.000000 8 C 1.316450 2.064403 0.000000 9 H 2.100989 3.040970 1.072638 0.000000 10 H 2.085457 2.392582 1.073426 1.819848 0.000000 11 C 1.513225 2.188849 2.531843 2.821590 3.501340 12 H 2.128555 2.504462 3.217053 3.568391 4.102553 13 H 2.124927 2.496263 3.217785 3.573200 4.101697 14 C 2.580199 3.533138 2.977613 2.667757 4.050916 15 H 2.807432 3.805518 2.896111 2.406384 3.912763 16 H 2.834096 3.828928 2.933020 2.445197 3.950666 11 12 13 14 15 11 C 0.000000 12 H 1.086550 0.000000 13 H 1.087711 1.741443 0.000000 14 C 1.543783 2.152653 2.159335 0.000000 15 H 2.157330 3.043746 2.504427 1.085879 0.000000 16 H 2.163667 2.489908 3.052362 1.083850 1.754551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.812760 -0.256606 -0.396834 2 1 0 -3.812461 0.115082 -0.276144 3 1 0 -2.655310 -0.946829 -1.205290 4 6 0 -1.834121 0.109937 0.403093 5 1 0 -2.030381 0.803729 1.203040 6 6 0 1.998204 0.461594 -0.181679 7 1 0 2.638193 1.290898 -0.431128 8 6 0 2.537055 -0.726322 -0.004096 9 1 0 1.959546 -1.595323 0.244644 10 1 0 3.595224 -0.877226 -0.102832 11 6 0 0.531015 0.816673 -0.076200 12 1 0 0.204725 1.242219 -1.021207 13 1 0 0.419140 1.600688 0.669400 14 6 0 -0.403660 -0.358122 0.283667 15 1 0 -0.083276 -0.788447 1.227757 16 1 0 -0.329799 -1.127720 -0.475936 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5463263 1.5420968 1.4523502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3709408690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970509 A.U. after 9 cycles Convg = 0.2850D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006955 0.000022652 0.000011748 2 1 -0.000002517 -0.000009620 -0.000001923 3 1 0.000000113 -0.000017260 -0.000002477 4 6 0.000004876 0.000065848 -0.000006032 5 1 0.000002153 -0.000027875 -0.000013288 6 6 0.000007798 -0.000035678 0.000021925 7 1 -0.000006013 -0.000006302 -0.000002696 8 6 -0.000013379 -0.000006975 0.000004237 9 1 0.000001734 0.000006431 0.000000005 10 1 0.000007234 -0.000003588 0.000008262 11 6 0.000020693 0.000097380 -0.000039908 12 1 -0.000008946 -0.000015195 -0.000010529 13 1 0.000005124 -0.000014109 -0.000002128 14 6 -0.000025069 -0.000056459 0.000006722 15 1 0.000005081 0.000011486 0.000020876 16 1 -0.000005834 -0.000010736 0.000005207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097380 RMS 0.000023080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060995 RMS 0.000013453 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 Trust test= 9.61D-01 RLast= 1.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00236 0.00342 0.01426 0.01728 Eigenvalues --- 0.02703 0.02745 0.03297 0.04087 0.04501 Eigenvalues --- 0.04866 0.05040 0.05415 0.08390 0.08674 Eigenvalues --- 0.12000 0.13878 0.15854 0.15957 0.15994 Eigenvalues --- 0.16036 0.16146 0.16365 0.20935 0.21577 Eigenvalues --- 0.23163 0.27826 0.29226 0.31768 0.34112 Eigenvalues --- 0.37026 0.37104 0.37220 0.37229 0.37230 Eigenvalues --- 0.37249 0.37312 0.37665 0.38179 0.39414 Eigenvalues --- 0.54652 0.763641000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34770227D-07. Quartic linear search produced a step of -0.03681. Iteration 1 RMS(Cart)= 0.00053065 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R2 2.03073 0.00000 0.00000 -0.00001 -0.00001 2.03072 R3 2.48696 0.00001 0.00000 0.00002 0.00002 2.48699 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85315 -0.00002 0.00000 -0.00007 -0.00007 2.85308 R6 2.03491 0.00001 0.00000 0.00002 0.00002 2.03493 R7 2.48773 -0.00001 -0.00001 0.00000 0.00000 2.48773 R8 2.85958 -0.00004 -0.00004 -0.00010 -0.00013 2.85945 R9 2.02699 0.00001 0.00001 0.00001 0.00001 2.02701 R10 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R11 2.05328 0.00000 0.00000 0.00002 0.00002 2.05330 R12 2.05548 0.00000 -0.00001 0.00002 0.00002 2.05549 R13 2.91733 -0.00001 0.00000 -0.00010 -0.00010 2.91723 R14 2.05201 0.00000 0.00001 0.00000 0.00001 2.05202 R15 2.04818 -0.00001 0.00001 -0.00003 -0.00002 2.04816 A1 2.03026 0.00000 0.00000 0.00002 0.00001 2.03027 A2 2.12680 -0.00001 0.00000 -0.00004 -0.00004 2.12676 A3 2.12612 0.00000 0.00000 0.00003 0.00003 2.12615 A4 2.08910 0.00000 0.00000 -0.00001 0.00000 2.08910 A5 2.17744 0.00002 0.00000 0.00011 0.00010 2.17754 A6 2.01655 -0.00002 0.00000 -0.00011 -0.00011 2.01643 A7 2.07478 0.00001 0.00003 -0.00001 0.00002 2.07480 A8 1.99510 0.00000 0.00001 -0.00002 -0.00002 1.99508 A9 2.21331 -0.00001 -0.00004 0.00004 0.00000 2.21330 A10 2.14356 0.00001 -0.00001 0.00004 0.00003 2.14359 A11 2.11525 0.00000 0.00001 -0.00002 -0.00002 2.11523 A12 2.02438 0.00000 0.00001 -0.00002 -0.00002 2.02436 A13 1.89910 -0.00003 0.00003 -0.00025 -0.00022 1.89888 A14 1.89298 -0.00002 0.00000 0.00000 -0.00001 1.89298 A15 2.00944 0.00006 0.00000 0.00029 0.00029 2.00973 A16 1.85771 0.00000 -0.00003 -0.00019 -0.00022 1.85749 A17 1.89543 0.00000 -0.00003 0.00014 0.00011 1.89555 A18 1.90334 -0.00001 0.00003 -0.00003 0.00000 1.90334 A19 1.93494 0.00002 0.00000 0.00005 0.00005 1.93499 A20 1.91094 -0.00002 0.00000 -0.00010 -0.00010 1.91084 A21 1.91785 -0.00001 -0.00001 -0.00004 -0.00005 1.91779 A22 1.90245 0.00001 0.00001 0.00020 0.00020 1.90265 A23 1.91316 -0.00001 0.00001 -0.00010 -0.00009 1.91307 A24 1.88371 0.00000 0.00000 0.00000 -0.00001 1.88370 D1 -0.00266 0.00000 -0.00002 -0.00028 -0.00029 -0.00295 D2 -3.12839 0.00002 0.00004 0.00054 0.00058 -3.12781 D3 -3.14122 -0.00002 -0.00003 -0.00088 -0.00090 3.14106 D4 0.01623 -0.00001 0.00003 -0.00006 -0.00003 0.01620 D5 1.99708 -0.00001 -0.00013 0.00088 0.00075 1.99784 D6 -2.18648 0.00001 -0.00012 0.00109 0.00097 -2.18551 D7 -0.12045 -0.00001 -0.00014 0.00100 0.00087 -0.11958 D8 -1.12924 0.00000 -0.00008 0.00167 0.00159 -1.12765 D9 0.97038 0.00002 -0.00007 0.00188 0.00181 0.97219 D10 3.03641 0.00001 -0.00008 0.00179 0.00171 3.03812 D11 -3.14035 0.00000 -0.00006 -0.00017 -0.00023 -3.14058 D12 0.00097 -0.00001 -0.00003 -0.00019 -0.00022 0.00075 D13 -0.00094 0.00000 -0.00003 0.00009 0.00006 -0.00088 D14 3.14038 -0.00001 -0.00001 0.00007 0.00007 3.14045 D15 1.01198 -0.00001 0.00013 -0.00023 -0.00010 1.01188 D16 -1.00208 0.00001 0.00015 0.00012 0.00028 -1.00180 D17 -3.13945 0.00000 0.00012 -0.00004 0.00008 -3.13938 D18 -2.12752 -0.00002 0.00011 -0.00049 -0.00038 -2.12790 D19 2.14161 0.00001 0.00013 -0.00013 0.00000 2.14161 D20 0.00424 0.00000 0.00009 -0.00029 -0.00020 0.00403 D21 3.11262 0.00000 -0.00003 0.00028 0.00025 3.11287 D22 1.00796 0.00001 -0.00004 0.00025 0.00021 1.00817 D23 -1.05027 0.00000 -0.00004 0.00020 0.00016 -1.05012 D24 -1.03684 0.00000 -0.00002 0.00027 0.00025 -1.03659 D25 -3.14150 0.00001 -0.00002 0.00023 0.00021 -3.14129 D26 1.08345 0.00000 -0.00003 0.00018 0.00015 1.08361 D27 0.98081 -0.00001 -0.00005 0.00010 0.00005 0.98086 D28 -1.12385 0.00000 -0.00005 0.00007 0.00001 -1.12384 D29 3.10110 -0.00001 -0.00006 0.00001 -0.00004 3.10106 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-6.869820D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046296 -0.178126 0.324008 2 1 0 -0.106854 -0.467228 1.355936 3 1 0 0.921759 0.126164 -0.029639 4 6 0 -1.099959 -0.192815 -0.464397 5 1 0 -2.054050 -0.504513 -0.074082 6 6 0 -1.462362 -0.761039 -4.298256 7 1 0 -1.692330 -1.622110 -4.902615 8 6 0 -1.255875 0.395619 -4.892009 9 1 0 -1.021930 1.292580 -4.352289 10 1 0 -1.313847 0.490687 -5.959634 11 6 0 -1.411691 -1.038932 -2.811702 12 1 0 -0.669163 -1.809848 -2.624740 13 1 0 -2.369569 -1.453877 -2.506046 14 6 0 -1.086419 0.183268 -1.926528 15 1 0 -1.825152 0.958170 -2.108024 16 1 0 -0.114270 0.579352 -2.196246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074611 1.824822 0.000000 4 C 1.316056 2.091691 2.092392 0.000000 5 H 2.072699 2.416177 3.042230 1.076936 0.000000 6 C 4.869328 5.821822 4.969130 3.892646 4.273119 7 H 5.666755 6.558731 5.799640 4.700167 4.969366 8 C 5.385081 6.411050 5.334541 4.469263 4.965857 9 H 4.998259 6.043022 4.880958 4.162714 4.753721 10 H 6.445010 7.476095 6.347885 5.541710 6.014819 11 C 3.526750 4.404390 3.813438 2.514544 2.862305 12 H 3.427185 4.238466 3.607453 2.732666 3.182400 13 H 3.877415 4.583477 4.411571 2.714870 2.629695 14 C 2.505469 3.486727 2.763011 1.509785 2.200206 15 H 3.220292 4.121083 3.543647 2.133585 2.515702 16 H 2.632504 3.703158 2.443956 2.137084 3.072636 6 7 8 9 10 6 C 0.000000 7 H 1.076837 0.000000 8 C 1.316449 2.064421 0.000000 9 H 2.101012 3.041005 1.072645 0.000000 10 H 2.085438 2.392582 1.073416 1.819837 0.000000 11 C 1.513154 2.188784 2.531777 2.821572 3.501255 12 H 2.128337 2.504163 3.216958 3.568463 4.102389 13 H 2.124868 2.496096 3.217727 3.573202 4.101603 14 C 2.580337 3.533216 2.977899 2.668154 4.051194 15 H 2.807920 3.805946 2.896742 2.407015 3.913422 16 H 2.834157 3.828987 2.933284 2.445621 3.950941 11 12 13 14 15 11 C 0.000000 12 H 1.086560 0.000000 13 H 1.087720 1.741316 0.000000 14 C 1.543732 2.152699 2.159296 0.000000 15 H 2.157436 3.043884 2.504553 1.085882 0.000000 16 H 2.163546 2.489937 3.052273 1.083838 1.754538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.812981 -0.256926 -0.396579 2 1 0 -3.812492 0.115428 -0.276363 3 1 0 -2.655774 -0.947896 -1.204437 4 6 0 -1.834158 0.110245 0.402855 5 1 0 -2.030031 0.805435 1.201689 6 6 0 1.998266 0.461504 -0.181813 7 1 0 2.638191 1.290859 -0.431303 8 6 0 2.537219 -0.726329 -0.003991 9 1 0 1.959819 -1.595339 0.245004 10 1 0 3.595385 -0.877158 -0.102772 11 6 0 0.531136 0.816495 -0.076235 12 1 0 0.205007 1.242105 -1.021280 13 1 0 0.419312 1.600703 0.669183 14 6 0 -0.403771 -0.358008 0.283765 15 1 0 -0.083754 -0.788324 1.227988 16 1 0 -0.329927 -1.127705 -0.475721 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480300 1.5419653 1.4521928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3692836717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690970555 A.U. after 8 cycles Convg = 0.3968D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004238 -0.000010617 -0.000008449 2 1 -0.000003989 0.000007919 0.000002189 3 1 -0.000003592 0.000007775 0.000001350 4 6 0.000017857 -0.000028076 -0.000000836 5 1 -0.000003421 0.000012982 0.000006391 6 6 -0.000027786 0.000007638 0.000003344 7 1 0.000009761 -0.000001526 0.000001555 8 6 -0.000007351 -0.000004486 0.000002360 9 1 0.000004543 -0.000000804 0.000003906 10 1 0.000005757 -0.000001016 0.000000437 11 6 0.000001440 0.000010842 -0.000010550 12 1 0.000004854 0.000000906 0.000012231 13 1 -0.000003027 -0.000003294 -0.000007436 14 6 0.000009240 -0.000006753 -0.000005361 15 1 -0.000002272 0.000001181 -0.000004217 16 1 0.000002223 0.000007328 0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028076 RMS 0.000008556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013130 RMS 0.000005557 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 Trust test= 6.77D-01 RLast= 3.63D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00220 0.00342 0.01716 0.01762 Eigenvalues --- 0.02668 0.03209 0.03369 0.04181 0.04518 Eigenvalues --- 0.04872 0.05202 0.05421 0.08402 0.08604 Eigenvalues --- 0.12037 0.14819 0.15871 0.15921 0.15995 Eigenvalues --- 0.16040 0.16130 0.16558 0.20902 0.21218 Eigenvalues --- 0.22919 0.27818 0.28781 0.31763 0.34609 Eigenvalues --- 0.37033 0.37107 0.37220 0.37229 0.37232 Eigenvalues --- 0.37243 0.37314 0.37690 0.38213 0.39759 Eigenvalues --- 0.54711 0.774301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90291239D-08. Quartic linear search produced a step of -0.24409. Iteration 1 RMS(Cart)= 0.00016587 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R2 2.03072 0.00000 0.00000 -0.00001 0.00000 2.03072 R3 2.48699 -0.00001 -0.00001 0.00000 -0.00001 2.48698 R4 2.03511 0.00000 0.00000 0.00001 0.00000 2.03512 R5 2.85308 0.00000 0.00002 -0.00001 0.00000 2.85308 R6 2.03493 0.00000 -0.00001 0.00000 0.00000 2.03493 R7 2.48773 -0.00001 0.00000 0.00000 0.00000 2.48773 R8 2.85945 -0.00001 0.00003 -0.00007 -0.00003 2.85941 R9 2.02701 0.00000 0.00000 0.00001 0.00001 2.02701 R10 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R11 2.05330 0.00000 0.00000 0.00002 0.00001 2.05332 R12 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R13 2.91723 -0.00001 0.00002 -0.00006 -0.00004 2.91719 R14 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R15 2.04816 0.00000 0.00001 0.00000 0.00000 2.04816 A1 2.03027 0.00000 0.00000 0.00001 0.00001 2.03028 A2 2.12676 0.00000 0.00001 -0.00002 -0.00001 2.12674 A3 2.12615 0.00000 -0.00001 0.00001 0.00000 2.12615 A4 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08909 A5 2.17754 0.00000 -0.00003 0.00005 0.00002 2.17757 A6 2.01643 0.00000 0.00003 -0.00003 -0.00001 2.01643 A7 2.07480 0.00001 0.00000 0.00003 0.00002 2.07482 A8 1.99508 0.00000 0.00000 0.00001 0.00001 1.99509 A9 2.21330 -0.00001 0.00000 -0.00003 -0.00003 2.21327 A10 2.14359 -0.00001 -0.00001 -0.00001 -0.00002 2.14357 A11 2.11523 0.00000 0.00000 0.00001 0.00002 2.11525 A12 2.02436 0.00000 0.00000 0.00000 0.00000 2.02437 A13 1.89888 0.00001 0.00005 -0.00002 0.00003 1.89891 A14 1.89298 -0.00001 0.00000 -0.00005 -0.00005 1.89293 A15 2.00973 -0.00001 -0.00007 0.00010 0.00003 2.00976 A16 1.85749 0.00000 0.00005 -0.00005 0.00000 1.85750 A17 1.89555 -0.00001 -0.00003 -0.00006 -0.00009 1.89546 A18 1.90334 0.00001 0.00000 0.00007 0.00007 1.90341 A19 1.93499 0.00000 -0.00001 0.00004 0.00003 1.93502 A20 1.91084 0.00000 0.00002 -0.00006 -0.00003 1.91080 A21 1.91779 0.00000 0.00001 -0.00004 -0.00002 1.91777 A22 1.90265 -0.00001 -0.00005 0.00004 -0.00001 1.90265 A23 1.91307 0.00001 0.00002 0.00003 0.00006 1.91313 A24 1.88370 0.00000 0.00000 -0.00002 -0.00002 1.88367 D1 -0.00295 0.00000 0.00007 -0.00001 0.00006 -0.00289 D2 -3.12781 -0.00001 -0.00014 -0.00025 -0.00039 -3.12820 D3 3.14106 0.00001 0.00022 0.00013 0.00035 3.14141 D4 0.01620 0.00000 0.00001 -0.00011 -0.00010 0.01610 D5 1.99784 0.00001 -0.00018 0.00058 0.00040 1.99824 D6 -2.18551 0.00000 -0.00024 0.00063 0.00039 -2.18512 D7 -0.11958 0.00000 -0.00021 0.00054 0.00033 -0.11926 D8 -1.12765 0.00000 -0.00039 0.00036 -0.00003 -1.12768 D9 0.97219 -0.00001 -0.00044 0.00040 -0.00004 0.97214 D10 3.03812 -0.00001 -0.00042 0.00031 -0.00011 3.03801 D11 -3.14058 0.00001 0.00006 0.00022 0.00028 -3.14030 D12 0.00075 0.00000 0.00005 -0.00002 0.00003 0.00078 D13 -0.00088 0.00000 -0.00001 -0.00005 -0.00006 -0.00094 D14 3.14045 -0.00001 -0.00002 -0.00029 -0.00030 3.14014 D15 1.01188 0.00000 0.00003 -0.00025 -0.00023 1.01165 D16 -1.00180 0.00000 -0.00007 -0.00015 -0.00022 -1.00202 D17 -3.13938 -0.00001 -0.00002 -0.00027 -0.00029 -3.13967 D18 -2.12790 0.00001 0.00009 0.00000 0.00010 -2.12780 D19 2.14161 0.00000 0.00000 0.00010 0.00010 2.14171 D20 0.00403 0.00000 0.00005 -0.00002 0.00003 0.00407 D21 3.11287 0.00000 -0.00006 0.00003 -0.00003 3.11284 D22 1.00817 0.00000 -0.00005 0.00005 0.00000 1.00818 D23 -1.05012 0.00000 -0.00004 0.00004 0.00000 -1.05012 D24 -1.03659 0.00000 -0.00006 0.00003 -0.00003 -1.03662 D25 -3.14129 0.00000 -0.00005 0.00005 0.00000 -3.14129 D26 1.08361 0.00000 -0.00004 0.00004 0.00000 1.08360 D27 0.98086 0.00000 -0.00001 -0.00002 -0.00003 0.98083 D28 -1.12384 0.00000 0.00000 0.00000 -0.00001 -1.12384 D29 3.10106 0.00000 0.00001 -0.00002 -0.00001 3.10105 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.492855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,14) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0768 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3164 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5132 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0726 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5437 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3261 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8543 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8195 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6965 -DE/DX = 0.0 ! ! A5 A(1,4,14) 124.764 -DE/DX = 0.0 ! ! A6 A(5,4,14) 115.5331 -DE/DX = 0.0 ! ! A7 A(7,6,8) 118.8773 -DE/DX = 0.0 ! ! A8 A(7,6,11) 114.3097 -DE/DX = 0.0 ! ! A9 A(8,6,11) 126.813 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.8187 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.194 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.9873 -DE/DX = 0.0 ! ! A13 A(6,11,12) 108.7977 -DE/DX = 0.0 ! ! A14 A(6,11,13) 108.4596 -DE/DX = 0.0 ! ! A15 A(6,11,14) 115.149 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.4266 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.6068 -DE/DX = 0.0 ! ! A18 A(13,11,14) 109.0535 -DE/DX = 0.0 ! ! A19 A(4,14,11) 110.8667 -DE/DX = 0.0 ! ! A20 A(4,14,15) 109.4829 -DE/DX = 0.0 ! ! A21 A(4,14,16) 109.8814 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.014 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.6108 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.9279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1692 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) -179.2105 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9693 -DE/DX = 0.0 ! ! D4 D(3,1,4,14) 0.928 -DE/DX = 0.0 ! ! D5 D(1,4,14,11) 114.4675 -DE/DX = 0.0 ! ! D6 D(1,4,14,15) -125.2206 -DE/DX = 0.0 ! ! D7 D(1,4,14,16) -6.8516 -DE/DX = 0.0 ! ! D8 D(5,4,14,11) -64.6095 -DE/DX = 0.0 ! ! D9 D(5,4,14,15) 55.7023 -DE/DX = 0.0 ! ! D10 D(5,4,14,16) 174.0713 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.9419 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0427 -DE/DX = 0.0 ! ! D13 D(11,6,8,9) -0.0503 -DE/DX = 0.0 ! ! D14 D(11,6,8,10) 179.9343 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 57.9763 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) -57.3991 -DE/DX = 0.0 ! ! D17 D(7,6,11,14) -179.873 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) -121.9195 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 122.7051 -DE/DX = 0.0 ! ! D20 D(8,6,11,14) 0.2311 -DE/DX = 0.0 ! ! D21 D(6,11,14,4) 178.3544 -DE/DX = 0.0 ! ! D22 D(6,11,14,15) 57.7641 -DE/DX = 0.0 ! ! D23 D(6,11,14,16) -60.1672 -DE/DX = 0.0 ! ! D24 D(12,11,14,4) -59.3923 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -179.9826 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 62.0861 -DE/DX = 0.0 ! ! D27 D(13,11,14,4) 56.1993 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -64.391 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 177.6776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046296 -0.178126 0.324008 2 1 0 -0.106854 -0.467228 1.355936 3 1 0 0.921759 0.126164 -0.029639 4 6 0 -1.099959 -0.192815 -0.464397 5 1 0 -2.054050 -0.504513 -0.074082 6 6 0 -1.462362 -0.761039 -4.298256 7 1 0 -1.692330 -1.622110 -4.902615 8 6 0 -1.255875 0.395619 -4.892009 9 1 0 -1.021930 1.292580 -4.352289 10 1 0 -1.313847 0.490687 -5.959634 11 6 0 -1.411691 -1.038932 -2.811702 12 1 0 -0.669163 -1.809848 -2.624740 13 1 0 -2.369569 -1.453877 -2.506046 14 6 0 -1.086419 0.183268 -1.926528 15 1 0 -1.825152 0.958170 -2.108024 16 1 0 -0.114270 0.579352 -2.196246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074611 1.824822 0.000000 4 C 1.316056 2.091691 2.092392 0.000000 5 H 2.072699 2.416177 3.042230 1.076936 0.000000 6 C 4.869328 5.821822 4.969130 3.892646 4.273119 7 H 5.666755 6.558731 5.799640 4.700167 4.969366 8 C 5.385081 6.411050 5.334541 4.469263 4.965857 9 H 4.998259 6.043022 4.880958 4.162714 4.753721 10 H 6.445010 7.476095 6.347885 5.541710 6.014819 11 C 3.526750 4.404390 3.813438 2.514544 2.862305 12 H 3.427185 4.238466 3.607453 2.732666 3.182400 13 H 3.877415 4.583477 4.411571 2.714870 2.629695 14 C 2.505469 3.486727 2.763011 1.509785 2.200206 15 H 3.220292 4.121083 3.543647 2.133585 2.515702 16 H 2.632504 3.703158 2.443956 2.137084 3.072636 6 7 8 9 10 6 C 0.000000 7 H 1.076837 0.000000 8 C 1.316449 2.064421 0.000000 9 H 2.101012 3.041005 1.072645 0.000000 10 H 2.085438 2.392582 1.073416 1.819837 0.000000 11 C 1.513154 2.188784 2.531777 2.821572 3.501255 12 H 2.128337 2.504163 3.216958 3.568463 4.102389 13 H 2.124868 2.496096 3.217727 3.573202 4.101603 14 C 2.580337 3.533216 2.977899 2.668154 4.051194 15 H 2.807920 3.805946 2.896742 2.407015 3.913422 16 H 2.834157 3.828987 2.933284 2.445621 3.950941 11 12 13 14 15 11 C 0.000000 12 H 1.086560 0.000000 13 H 1.087720 1.741316 0.000000 14 C 1.543732 2.152699 2.159296 0.000000 15 H 2.157436 3.043884 2.504553 1.085882 0.000000 16 H 2.163546 2.489937 3.052273 1.083838 1.754538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.812981 -0.256926 -0.396579 2 1 0 -3.812492 0.115428 -0.276363 3 1 0 -2.655774 -0.947896 -1.204437 4 6 0 -1.834158 0.110245 0.402855 5 1 0 -2.030031 0.805435 1.201689 6 6 0 1.998266 0.461504 -0.181813 7 1 0 2.638191 1.290859 -0.431303 8 6 0 2.537219 -0.726329 -0.003991 9 1 0 1.959819 -1.595339 0.245004 10 1 0 3.595385 -0.877158 -0.102772 11 6 0 0.531136 0.816495 -0.076235 12 1 0 0.205007 1.242105 -1.021280 13 1 0 0.419312 1.600703 0.669183 14 6 0 -0.403771 -0.358008 0.283765 15 1 0 -0.083754 -0.788324 1.227988 16 1 0 -0.329927 -1.127705 -0.475721 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480300 1.5419653 1.4521928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50331 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42081 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89735 0.92708 Alpha virt. eigenvalues -- 0.96653 0.97534 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07811 1.09912 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20395 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40965 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49758 1.62176 1.63102 1.67518 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08583 2.22876 Alpha virt. eigenvalues -- 2.62214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195999 0.395943 0.399758 0.545338 -0.041039 -0.000027 2 H 0.395943 0.466397 -0.021592 -0.051230 -0.002104 0.000001 3 H 0.399758 -0.021592 0.468386 -0.054688 0.002308 -0.000002 4 C 0.545338 -0.051230 -0.054688 5.262794 0.398014 0.003911 5 H -0.041039 -0.002104 0.002308 0.398014 0.459687 -0.000039 6 C -0.000027 0.000001 -0.000002 0.003911 -0.000039 5.243212 7 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.403692 8 C 0.000000 0.000000 0.000000 -0.000019 0.000000 0.546099 9 H -0.000001 0.000000 0.000000 0.000034 0.000000 -0.051091 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051180 11 C 0.000863 -0.000070 0.000070 -0.087244 -0.000212 0.270210 12 H 0.000937 -0.000011 0.000070 0.000279 0.000202 -0.046850 13 H 0.000221 0.000000 0.000004 -0.000282 0.001522 -0.048983 14 C -0.080890 0.002643 -0.001942 0.281991 -0.040224 -0.065703 15 H 0.001047 -0.000061 0.000060 -0.046790 -0.000628 0.000401 16 H 0.001749 0.000056 0.002215 -0.048438 0.002179 -0.000167 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000001 0.000000 0.000863 0.000937 2 H 0.000000 0.000000 0.000000 0.000000 -0.000070 -0.000011 3 H 0.000000 0.000000 0.000000 0.000000 0.000070 0.000070 4 C -0.000037 -0.000019 0.000034 0.000000 -0.087244 0.000279 5 H 0.000000 0.000000 0.000000 0.000000 -0.000212 0.000202 6 C 0.403692 0.546099 -0.051091 -0.051180 0.270210 -0.046850 7 H 0.461668 -0.044314 0.002226 -0.002687 -0.041553 -0.000703 8 C -0.044314 5.208905 0.398955 0.397241 -0.070847 0.000890 9 H 0.002226 0.398955 0.464368 -0.022205 -0.002890 0.000057 10 H -0.002687 0.397241 -0.022205 0.465279 0.002538 -0.000050 11 C -0.041553 -0.070847 -0.002890 0.002538 5.454857 0.381409 12 H -0.000703 0.000890 0.000057 -0.000050 0.381409 0.503663 13 H -0.000780 0.001087 0.000055 -0.000052 0.384060 -0.027954 14 C 0.002252 -0.004998 0.000925 0.000052 0.243087 -0.043911 15 H -0.000012 0.000795 0.000506 -0.000017 -0.049080 0.003377 16 H -0.000008 0.000924 0.000386 -0.000016 -0.042667 -0.002019 13 14 15 16 1 C 0.000221 -0.080890 0.001047 0.001749 2 H 0.000000 0.002643 -0.000061 0.000056 3 H 0.000004 -0.001942 0.000060 0.002215 4 C -0.000282 0.281991 -0.046790 -0.048438 5 H 0.001522 -0.040224 -0.000628 0.002179 6 C -0.048983 -0.065703 0.000401 -0.000167 7 H -0.000780 0.002252 -0.000012 -0.000008 8 C 0.001087 -0.004998 0.000795 0.000924 9 H 0.000055 0.000925 0.000506 0.000386 10 H -0.000052 0.000052 -0.000017 -0.000016 11 C 0.384060 0.243087 -0.049080 -0.042667 12 H -0.027954 -0.043911 0.003377 -0.002019 13 H 0.515701 -0.044986 -0.001964 0.003087 14 C -0.044986 5.442568 0.385756 0.391869 15 H -0.001964 0.385756 0.505910 -0.024285 16 H 0.003087 0.391869 -0.024285 0.492994 Mulliken atomic charges: 1 1 C -0.419898 2 H 0.210028 3 H 0.205354 4 C -0.203630 5 H 0.220334 6 C -0.203483 7 H 0.220257 8 C -0.434717 9 H 0.208674 10 H 0.211097 11 C -0.442532 12 H 0.230614 13 H 0.219265 14 C -0.468489 15 H 0.224985 16 H 0.222140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004515 2 H 0.000000 3 H 0.000000 4 C 0.016705 5 H 0.000000 6 C 0.016774 7 H 0.000000 8 C -0.014946 9 H 0.000000 10 H 0.000000 11 C 0.007347 12 H 0.000000 13 H 0.000000 14 C -0.021364 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 850.9956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2913 Z= 0.0434 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4144 YY= -38.1414 ZZ= -40.2043 XY= -0.2818 XZ= -0.0023 YZ= 0.8474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5056 YY= 0.7787 ZZ= -1.2843 XY= -0.2818 XZ= -0.0023 YZ= 0.8474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6015 YYY= 0.0933 ZZZ= 0.7311 XYY= 4.5086 XXY= 2.5127 XXZ= -3.7598 XZZ= -4.2715 YZZ= 0.6308 YYZ= -0.0361 XYZ= -5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9974 YYYY= -142.4263 ZZZZ= -81.5593 XXXY= -13.3051 XXXZ= 0.6679 YYYX= -0.3576 YYYZ= 1.4712 ZZZX= 1.0870 ZZZY= 1.8006 XXYY= -182.6091 XXZZ= -185.1216 YYZZ= -35.7234 XXYZ= 5.6795 YYXZ= 0.7693 ZZXY= 1.9121 N-N= 2.153692836717D+02 E-N=-9.689059173915D+02 KE= 2.312796886631D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 C,6,B10,4,A9,1,D8,0 H,11,B11,6,A10,4,D9,0 H,11,B12,6,A11,4,D10,0 C,4,B13,1,A12,11,D11,0 H,14,B14,4,A13,1,D12,0 H,14,B15,4,A14,1,D13,0 Variables: B1=1.07336923 B2=1.07461108 B3=1.31605596 B4=1.0769359 B5=3.89264554 B6=1.07683735 B7=1.31644859 B8=1.07264496 B9=1.07341624 B10=1.51315406 B11=1.08656036 B12=1.08771987 B13=1.50978494 B14=1.08588193 B15=1.08383783 A1=116.32608056 A2=121.8194919 A3=119.69652136 A4=131.77340683 A5=133.58001713 A6=107.53910994 A7=122.81868715 A8=121.19401041 A9=19.2839121 A10=108.79771453 A11=108.45959739 A12=124.76404242 A13=109.48285237 A14=109.88144919 D1=179.86874991 D2=179.96933017 D3=29.75292319 D4=96.04305381 D5=-84.67859004 D6=0.65506058 D7=-179.36027482 D8=93.61116678 D9=-123.9565621 D10=120.66806885 D11=-44.17382163 D12=-125.22059953 D13=-6.85160946 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Mar-2010|0||# opt hf/3-21g geom=connectivity||New Anti Hexadiene Optimisation||0,1|C,-0.04629623 26,-0.1781257707,0.324008476|H,-0.106854409,-0.4672280232,1.3559358508 |H,0.9217586082,0.12616387,-0.0296391169|C,-1.0999586692,-0.1928151986 ,-0.4643968679|H,-2.0540499824,-0.5045125654,-0.0740823046|C,-1.462361 9261,-0.7610390108,-4.2982558739|H,-1.6923302918,-1.6221097844,-4.9026 153385|C,-1.2558746154,0.395618816,-4.8920088131|H,-1.0219298486,1.292 5800024,-4.3522888131|H,-1.3138469616,0.4906867928,-5.9596340843|C,-1. 4116908267,-1.038932083,-2.8117017722|H,-0.6691626845,-1.8098475464,-2 .6247399467|H,-2.3695685084,-1.4538773954,-2.5060463192|C,-1.086419149 1,0.1832684686,-1.9265282971|H,-1.8251517051,0.9581704413,-2.108024030 5|H,-0.1142697732,0.5793522116,-2.1962461211||Version=IA32W-G03RevE.01 |State=1-A|HF=-231.6909706|RMSD=3.968e-009|RMSF=8.556e-006|Thermal=0.| Dipole=-0.0629452,-0.097906,0.0014623|PG=C01 [X(C6H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 09 19:23:53 2010.