Entering Link 1 = C:\G09W\l1.exe PID= 1356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G_IRC_MINIMIZE .chk --------------------------------------------------------- # opt rhf/3-21g scrf=check guess=tcheck geom=connectivity --------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- TS_CHAIR_321G_IRC_MINIMIZE -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C(Iso=12) -1.52199 -0.06867 -0.27888 H(Iso=1) -1.64062 -0.08167 -1.3492 C(Iso=12) -2.0453 -1.03341 0.44621 H(Iso=1) -2.59494 -1.84125 0.002 H(Iso=1) -1.94292 -1.05836 1.51552 C(Iso=12) -0.72962 1.0926 0.26617 H(Iso=1) -1.20533 2.02361 -0.02994 H(Iso=1) -0.71905 1.06119 1.35047 C(Iso=12) 1.52201 -0.06819 0.27888 H(Iso=1) 1.64065 -0.08115 1.3492 C(Iso=12) 2.04562 -1.03276 -0.44621 H(Iso=1) 2.59552 -1.84043 -0.002 H(Iso=1) 1.94325 -1.05775 -1.51552 C(Iso=12) 0.72928 1.09282 -0.26617 H(Iso=1) 1.20469 2.02399 0.02994 H(Iso=1) 0.71872 1.06141 -1.35047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.3154 estimate D2E/DX2 ! ! R3 R(1,6) 1.5078 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.0745 estimate D2E/DX2 ! ! R6 R(6,7) 1.0866 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,14) 1.553 estimate D2E/DX2 ! ! R9 R(9,10) 1.077 estimate D2E/DX2 ! ! R10 R(9,11) 1.3154 estimate D2E/DX2 ! ! R11 R(9,14) 1.5078 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.0745 estimate D2E/DX2 ! ! R14 R(14,15) 1.0866 estimate D2E/DX2 ! ! R15 R(14,16) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6799 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2423 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0751 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8426 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8497 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3073 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3484 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.1293 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7078 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5447 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.5251 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4798 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.6799 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2423 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0751 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8426 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8497 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3073 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7078 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.5251 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4798 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3484 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.1293 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5447 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1493 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6077 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.5219 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.2351 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 58.1778 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 176.1461 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -61.9702 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -122.4249 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -4.4565 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 117.4271 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -68.0341 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 171.3362 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 54.2229 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 171.3362 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 50.7065 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -66.4068 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 54.2229 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -66.4068 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 176.4798 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1493 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6077 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.5219 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.2351 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -61.9702 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 58.1778 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 176.1461 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 117.4271 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -122.4249 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -4.4565 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 -1.521986 -0.068667 -0.278883 2 1 0 -1.640625 -0.081665 -1.349203 3 6 0 -2.045300 -1.033405 0.446213 4 1 0 -2.594937 -1.841246 0.002001 5 1 0 -1.942918 -1.058357 1.515520 6 6 0 -0.729623 1.092596 0.266168 7 1 0 -1.205327 2.023612 -0.029945 8 1 0 -0.719054 1.061187 1.350465 9 6 0 1.522007 -0.068188 0.278883 10 1 0 1.640650 -0.081147 1.349203 11 6 0 2.045625 -1.032763 -0.446211 12 1 0 2.595515 -1.840430 -0.001997 13 1 0 1.943250 -1.057750 -1.515518 14 6 0 0.729280 1.092825 -0.266170 15 1 0 1.204691 2.023991 0.029941 16 1 0 0.718721 1.061410 -1.350468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076953 0.000000 3 C 1.315425 2.071977 0.000000 4 H 2.090970 2.415075 1.073327 0.000000 5 H 2.092021 3.041701 1.074487 1.824495 0.000000 6 C 1.507796 2.195047 2.506652 3.486633 2.767592 7 H 2.130698 2.522324 3.205875 4.107209 3.525768 8 H 2.139169 3.073046 2.638923 3.709637 2.453070 9 C 3.094672 3.557117 3.699368 4.491061 3.809909 10 H 3.557117 4.248312 3.912597 4.780491 3.718139 11 C 3.699368 3.912597 4.187134 4.731739 4.444943 12 H 4.491061 4.780491 4.731739 5.190454 4.848904 13 H 3.809909 3.718139 4.444943 4.848904 4.928437 14 C 2.533263 2.858117 3.567441 4.441970 3.865571 15 H 3.450994 3.798901 4.481451 5.420149 4.649221 16 H 2.728760 2.621666 3.905909 4.608135 4.448777 6 7 8 9 10 6 C 0.000000 7 H 1.086632 0.000000 8 H 1.084804 1.751644 0.000000 9 C 2.533263 3.450994 2.728760 0.000000 10 H 2.858117 3.798901 2.621666 1.076953 0.000000 11 C 3.567441 4.481451 3.905909 1.315425 2.071977 12 H 4.441970 5.420149 4.608135 2.090970 2.415075 13 H 3.865571 4.649221 4.448777 2.092021 3.041701 14 C 1.552991 2.159832 2.170756 1.507796 2.195047 15 H 2.159832 2.410763 2.524198 2.130698 2.522324 16 H 2.170756 2.524198 3.059777 2.139169 3.073046 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.074487 1.824495 0.000000 14 C 2.506652 3.486633 2.767592 0.000000 15 H 3.205875 4.107209 3.525768 1.086632 0.000000 16 H 2.638923 3.709637 2.453070 1.084804 1.751644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482612 1.470148 -0.070688 2 1 0 1.559135 1.442615 -0.083667 3 6 0 -0.164837 2.087068 -1.035345 4 1 0 0.349795 2.571545 -1.843099 5 1 0 -1.238152 2.130575 -1.060314 6 6 0 -0.164837 0.758798 1.090450 7 1 0 0.193002 1.189829 2.021541 8 1 0 -1.240560 0.895305 1.059038 9 6 0 -0.482612 -1.470148 -0.070688 10 1 0 -1.559135 -1.442615 -0.083667 11 6 0 0.164837 -2.087068 -1.035345 12 1 0 -0.349795 -2.571545 -1.843099 13 1 0 1.238152 -2.130575 -1.060314 14 6 0 0.164837 -0.758798 1.090450 15 1 0 -0.193002 -1.189829 2.021541 16 1 0 1.240560 -0.895305 1.059038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4825621 2.3005041 1.8342663 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 219.4083026370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\CHAIR_TS_321G_IRC_MINIMIZE.chk B after Tr= 0.000000 0.000000 -0.004608 Rot= 0.464988 -0.465072 0.532643 0.532716 Ang= 124.58 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691529745 A.U. after 10 cycles Convg = 0.2454D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16928 -11.16909 -11.16848 -11.16826 -11.15405 Alpha occ. eigenvalues -- -11.15404 -1.09878 -1.04753 -0.97656 -0.86543 Alpha occ. eigenvalues -- -0.75697 -0.75509 -0.64866 -0.63601 -0.60079 Alpha occ. eigenvalues -- -0.59402 -0.55659 -0.51882 -0.50263 -0.47206 Alpha occ. eigenvalues -- -0.46679 -0.36031 -0.35690 Alpha virt. eigenvalues -- 0.19132 0.19467 0.28456 0.29061 0.30595 Alpha virt. eigenvalues -- 0.32816 0.33166 0.35695 0.36505 0.37605 Alpha virt. eigenvalues -- 0.38486 0.38551 0.43615 0.50407 0.52767 Alpha virt. eigenvalues -- 0.59532 0.61905 0.85022 0.89509 0.93271 Alpha virt. eigenvalues -- 0.94207 0.95127 1.01925 1.02835 1.05510 Alpha virt. eigenvalues -- 1.08875 1.09184 1.11740 1.12281 1.14754 Alpha virt. eigenvalues -- 1.19786 1.22762 1.28217 1.30676 1.34632 Alpha virt. eigenvalues -- 1.34953 1.37063 1.40092 1.40379 1.44230 Alpha virt. eigenvalues -- 1.46276 1.49007 1.62558 1.63045 1.66851 Alpha virt. eigenvalues -- 1.71425 1.78122 1.97637 2.17893 2.28319 Alpha virt. eigenvalues -- 2.48224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268530 0.398403 0.548024 -0.051184 -0.054788 0.269424 2 H 0.398403 0.462672 -0.040596 -0.002178 0.002338 -0.041338 3 C 0.548024 -0.040596 5.185463 0.396301 0.399875 -0.078766 4 H -0.051184 -0.002178 0.396301 0.467790 -0.021803 0.002617 5 H -0.054788 0.002338 0.399875 -0.021803 0.471302 -0.002018 6 C 0.269424 -0.041338 -0.078766 0.002617 -0.002018 5.459681 7 H -0.048333 -0.000522 0.001017 -0.000062 0.000064 0.387627 8 H -0.049791 0.002263 0.001858 0.000053 0.002347 0.391175 9 C 0.000821 0.000137 0.000849 0.000008 0.000073 -0.092017 10 H 0.000137 0.000011 0.000018 0.000000 0.000033 -0.000170 11 C 0.000849 0.000018 0.000021 0.000011 0.000003 0.000722 12 H 0.000008 0.000000 0.000011 0.000000 0.000000 -0.000071 13 H 0.000073 0.000033 0.000003 0.000000 0.000000 -0.000009 14 C -0.092017 -0.000170 0.000722 -0.000071 -0.000009 0.246216 15 H 0.003911 -0.000034 -0.000047 0.000001 0.000000 -0.044623 16 H -0.001574 0.001916 0.000130 0.000000 0.000006 -0.041301 7 8 9 10 11 12 1 C -0.048333 -0.049791 0.000821 0.000137 0.000849 0.000008 2 H -0.000522 0.002263 0.000137 0.000011 0.000018 0.000000 3 C 0.001017 0.001858 0.000849 0.000018 0.000021 0.000011 4 H -0.000062 0.000053 0.000008 0.000000 0.000011 0.000000 5 H 0.000064 0.002347 0.000073 0.000033 0.000003 0.000000 6 C 0.387627 0.391175 -0.092017 -0.000170 0.000722 -0.000071 7 H 0.504616 -0.023329 0.003911 -0.000034 -0.000047 0.000001 8 H -0.023329 0.500070 -0.001574 0.001916 0.000130 0.000000 9 C 0.003911 -0.001574 5.268530 0.398403 0.548024 -0.051184 10 H -0.000034 0.001916 0.398403 0.462672 -0.040596 -0.002178 11 C -0.000047 0.000130 0.548024 -0.040596 5.185463 0.396301 12 H 0.000001 0.000000 -0.051184 -0.002178 0.396301 0.467790 13 H 0.000000 0.000006 -0.054788 0.002338 0.399875 -0.021803 14 C -0.044623 -0.041301 0.269424 -0.041338 -0.078766 0.002617 15 H -0.001574 -0.000906 -0.048333 -0.000522 0.001017 -0.000062 16 H -0.000906 0.002890 -0.049791 0.002263 0.001858 0.000053 13 14 15 16 1 C 0.000073 -0.092017 0.003911 -0.001574 2 H 0.000033 -0.000170 -0.000034 0.001916 3 C 0.000003 0.000722 -0.000047 0.000130 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000009 0.000000 0.000006 6 C -0.000009 0.246216 -0.044623 -0.041301 7 H 0.000000 -0.044623 -0.001574 -0.000906 8 H 0.000006 -0.041301 -0.000906 0.002890 9 C -0.054788 0.269424 -0.048333 -0.049791 10 H 0.002338 -0.041338 -0.000522 0.002263 11 C 0.399875 -0.078766 0.001017 0.001858 12 H -0.021803 0.002617 -0.000062 0.000053 13 H 0.471302 -0.002018 0.000064 0.002347 14 C -0.002018 5.459681 0.387627 0.391175 15 H 0.000064 0.387627 0.504616 -0.023329 16 H 0.002347 0.391175 -0.023329 0.500070 Mulliken atomic charges: 1 1 C -0.192494 2 H 0.217045 3 C -0.414882 4 H 0.208518 5 H 0.202576 6 C -0.457150 7 H 0.222194 8 H 0.214193 9 C -0.192494 10 H 0.217045 11 C -0.414882 12 H 0.208518 13 H 0.202576 14 C -0.457150 15 H 0.222194 16 H 0.214193 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024551 3 C -0.003788 6 C -0.020763 9 C 0.024551 11 C -0.003788 14 C -0.020763 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 720.2765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3575 Tot= 0.3575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2599 YY= -42.0595 ZZ= -38.1294 XY= -0.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5564 YY= -3.2432 ZZ= 0.6869 XY= -0.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7644 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5266 XYZ= 0.0991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7374 YYYY= -681.7120 ZZZZ= -261.0418 XXXY= -6.7392 XXXZ= 0.0000 YYYX= -7.2199 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.4799 XXZZ= -61.5500 YYZZ= -132.7678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3847 N-N= 2.194083026370D+02 E-N=-9.770864589747D+02 KE= 2.312810831322D+02 Symmetry A KE= 1.166860594132D+02 Symmetry B KE= 1.145950237189D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040888 -0.000102524 0.000014443 2 1 0.000027355 -0.000029419 -0.000001232 3 6 -0.000255370 0.000128541 0.000108743 4 1 -0.000018458 0.000006685 0.000013350 5 1 -0.000046022 0.000031959 0.000012108 6 6 -0.000014288 -0.000034655 -0.000048625 7 1 -0.000001570 -0.000006192 -0.000013777 8 1 -0.000007378 0.000005562 -0.000003836 9 6 -0.000040856 -0.000102537 -0.000014442 10 1 -0.000027345 -0.000029427 0.000001232 11 6 0.000255330 0.000128621 -0.000108743 12 1 0.000018456 0.000006690 -0.000013350 13 1 0.000046012 0.000031974 -0.000012108 14 6 0.000014298 -0.000034650 0.000048625 15 1 0.000001572 -0.000006191 0.000013777 16 1 0.000007376 0.000005564 0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255370 RMS 0.000069378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000944634 RMS 0.000221140 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00663 0.00663 0.01730 0.01730 Eigenvalues --- 0.03208 0.03208 0.03208 0.03208 0.04163 Eigenvalues --- 0.04163 0.05430 0.05430 0.09172 0.09172 Eigenvalues --- 0.12722 0.12722 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27398 0.31573 0.31573 Eigenvalues --- 0.35205 0.35205 0.35420 0.35420 0.36365 Eigenvalues --- 0.36365 0.36669 0.36669 0.36813 0.36813 Eigenvalues --- 0.63085 0.63085 RFO step: Lambda=-7.30681170D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03192402 RMS(Int)= 0.00032136 Iteration 2 RMS(Cart)= 0.00047344 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 8.72D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R2 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R3 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R4 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R5 2.03049 0.00001 0.00000 0.00002 0.00002 2.03050 R6 2.05344 0.00000 0.00000 0.00000 0.00000 2.05343 R7 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 R8 2.93473 0.00029 0.00000 0.00104 0.00104 2.93577 R9 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R10 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R11 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R12 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R13 2.03049 0.00001 0.00000 0.00002 0.00002 2.03050 R14 2.05344 0.00000 0.00000 0.00000 0.00000 2.05343 R15 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 A1 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A2 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A3 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A4 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A5 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A6 2.02995 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A7 1.90849 -0.00022 0.00000 -0.00135 -0.00134 1.90715 A8 1.92212 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A9 1.94967 0.00094 0.00000 0.00472 0.00471 1.95438 A10 1.87701 0.00013 0.00000 -0.00083 -0.00083 1.87618 A11 1.89412 -0.00042 0.00000 -0.00291 -0.00291 1.89121 A12 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A13 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A14 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A15 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A16 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A17 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A18 2.02995 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A19 1.94967 0.00094 0.00000 0.00472 0.00471 1.95438 A20 1.89412 -0.00042 0.00000 -0.00291 -0.00291 1.89121 A21 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A22 1.90849 -0.00022 0.00000 -0.00135 -0.00134 1.90715 A23 1.92212 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A24 1.87701 0.00013 0.00000 -0.00083 -0.00083 1.87618 D1 -0.00261 0.00006 0.00000 0.00364 0.00364 0.00103 D2 3.13475 0.00012 0.00000 0.00571 0.00571 3.14045 D3 -3.13325 -0.00009 0.00000 -0.00472 -0.00472 -3.13797 D4 0.00410 -0.00002 0.00000 -0.00265 -0.00265 0.00145 D5 1.01539 0.00013 0.00000 0.01937 0.01937 1.03476 D6 3.07433 -0.00006 0.00000 0.01710 0.01710 3.09143 D7 -1.08158 0.00019 0.00000 0.02090 0.02090 -1.06069 D8 -2.13672 0.00027 0.00000 0.02740 0.02740 -2.10932 D9 -0.07778 0.00008 0.00000 0.02513 0.02513 -0.05265 D10 2.04949 0.00033 0.00000 0.02893 0.02893 2.07842 D11 -1.18742 0.00000 0.00000 0.01703 0.01702 -1.17040 D12 2.99038 -0.00004 0.00000 0.01768 0.01767 3.00806 D13 0.94637 0.00011 0.00000 0.01984 0.01984 0.96621 D14 2.99038 -0.00004 0.00000 0.01768 0.01767 3.00806 D15 0.88500 -0.00008 0.00000 0.01833 0.01833 0.90332 D16 -1.15902 0.00007 0.00000 0.02049 0.02049 -1.13852 D17 0.94637 0.00011 0.00000 0.01984 0.01984 0.96621 D18 -1.15902 0.00007 0.00000 0.02049 0.02049 -1.13852 D19 3.08015 0.00022 0.00000 0.02265 0.02266 3.10281 D20 -0.00261 0.00006 0.00000 0.00364 0.00364 0.00103 D21 3.13475 0.00012 0.00000 0.00571 0.00571 3.14045 D22 -3.13325 -0.00009 0.00000 -0.00472 -0.00472 -3.13797 D23 0.00410 -0.00002 0.00000 -0.00265 -0.00265 0.00145 D24 -1.08158 0.00019 0.00000 0.02090 0.02090 -1.06069 D25 1.01539 0.00013 0.00000 0.01937 0.01937 1.03476 D26 3.07433 -0.00006 0.00000 0.01710 0.01710 3.09143 D27 2.04949 0.00033 0.00000 0.02893 0.02893 2.07842 D28 -2.13672 0.00027 0.00000 0.02740 0.02740 -2.10932 D29 -0.07778 0.00008 0.00000 0.02513 0.02513 -0.05265 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.100816 0.001800 NO RMS Displacement 0.031846 0.001200 NO Predicted change in Energy=-3.691876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523326 -0.080576 -0.273021 2 1 0 -1.622891 -0.114779 -1.344814 3 6 0 -2.074829 -1.021090 0.463045 4 1 0 -2.626504 -1.831600 0.026288 5 1 0 -1.996267 -1.021459 1.534665 6 6 0 -0.731122 1.085177 0.262839 7 1 0 -1.205641 2.013009 -0.044935 8 1 0 -0.726483 1.065355 1.347446 9 6 0 1.523351 -0.080097 0.273021 10 1 0 1.622927 -0.114267 1.344814 11 6 0 2.075150 -1.020439 -0.463042 12 1 0 2.627079 -1.830775 -0.026285 13 1 0 1.996588 -1.020835 -1.534663 14 6 0 0.730781 1.085406 -0.262841 15 1 0 1.205008 2.013388 0.044931 16 1 0 0.726148 1.065581 -1.347448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076951 0.000000 3 C 1.315491 2.072197 0.000000 4 H 2.091094 2.415499 1.073326 0.000000 5 H 2.092048 3.041855 1.074497 1.824480 0.000000 6 C 1.507883 2.195380 2.506390 3.486548 2.766957 7 H 2.129799 2.528095 3.196762 4.099383 3.511157 8 H 2.138698 3.073195 2.636941 3.707814 2.449939 9 C 3.095222 3.537998 3.724040 4.511090 3.855596 10 H 3.537998 4.215381 3.908100 4.769214 3.735988 11 C 3.724040 3.908100 4.252055 4.796142 4.535116 12 H 4.511090 4.769214 4.796142 5.253846 4.946402 13 H 3.855596 3.735988 4.535116 4.946402 5.036236 14 C 2.537836 2.854975 3.582692 4.456891 3.886734 15 H 3.453923 3.802302 4.487784 5.428146 4.655939 16 H 2.743756 2.628924 3.934152 4.639082 4.480386 6 7 8 9 10 6 C 0.000000 7 H 1.086630 0.000000 8 H 1.084798 1.751104 0.000000 9 C 2.537836 3.453923 2.743756 0.000000 10 H 2.854975 3.802302 2.628924 1.076951 0.000000 11 C 3.582692 4.487784 3.934152 1.315491 2.072197 12 H 4.456891 5.428146 4.639082 2.091094 2.415499 13 H 3.886734 4.655939 4.480386 2.092048 3.041855 14 C 1.553543 2.158161 2.171875 1.507883 2.195380 15 H 2.158161 2.412324 2.515147 2.129799 2.528095 16 H 2.171875 2.515147 3.061468 2.138698 3.073195 11 12 13 14 15 11 C 0.000000 12 H 1.073326 0.000000 13 H 1.074497 1.824480 0.000000 14 C 2.506390 3.486548 2.766957 0.000000 15 H 3.196762 4.099383 3.511157 1.086630 0.000000 16 H 2.636941 3.707814 2.449939 1.084798 1.751104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266138 1.524556 -0.081073 2 1 0 1.337471 1.628966 -0.115260 3 6 0 -0.472410 2.072877 -1.021501 4 1 0 -0.038150 2.626646 -1.831925 5 1 0 -1.543665 1.989476 -1.021884 6 6 0 -0.266138 0.729756 1.084554 7 1 0 0.039489 1.205515 2.012461 8 1 0 -1.350713 0.720222 1.064731 9 6 0 -0.266138 -1.524556 -0.081073 10 1 0 -1.337471 -1.628966 -0.115260 11 6 0 0.472410 -2.072877 -1.021501 12 1 0 0.038150 -2.626646 -1.831925 13 1 0 1.543665 -1.989476 -1.021884 14 6 0 0.266138 -0.729756 1.084554 15 1 0 -0.039489 -1.205515 2.012461 16 1 0 1.350713 -0.720222 1.064731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5576787 2.2587445 1.8155599 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 219.0907587288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691587009 A.U. after 12 cycles Convg = 0.4274D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027006 0.000071465 -0.000068296 2 1 0.000246923 -0.000186123 0.000005964 3 6 -0.000230892 0.000123348 0.000072701 4 1 -0.000024024 0.000029615 0.000006817 5 1 0.000086557 -0.000061902 0.000015440 6 6 0.000378771 0.000000467 -0.000158708 7 1 -0.000070542 0.000084009 0.000018713 8 1 0.000136217 -0.000060793 0.000022143 9 6 -0.000027029 0.000071456 0.000068296 10 1 -0.000246864 -0.000186201 -0.000005964 11 6 0.000230854 0.000123421 -0.000072702 12 1 0.000024015 0.000029622 -0.000006818 13 1 -0.000086537 -0.000061929 -0.000015440 14 6 -0.000378771 0.000000349 0.000158708 15 1 0.000070515 0.000084031 -0.000018713 16 1 -0.000136198 -0.000060836 -0.000022143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378771 RMS 0.000128583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546409 RMS 0.000097913 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.73D-05 DEPred=-3.69D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0387D-01 Trust test= 1.55D+00 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.00127 0.00343 0.00663 0.01730 0.01903 Eigenvalues --- 0.03205 0.03208 0.03208 0.03344 0.04133 Eigenvalues --- 0.04365 0.05426 0.05572 0.09213 0.09272 Eigenvalues --- 0.12752 0.12774 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21891 0.21963 Eigenvalues --- 0.22000 0.23675 0.30919 0.31573 0.32041 Eigenvalues --- 0.35205 0.35358 0.35420 0.35467 0.36365 Eigenvalues --- 0.36374 0.36669 0.36674 0.36813 0.36815 Eigenvalues --- 0.63071 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.16865131D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28349 -1.28349 Iteration 1 RMS(Cart)= 0.08061735 RMS(Int)= 0.00251803 Iteration 2 RMS(Cart)= 0.00345562 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 ClnCor: largest displacement from symmetrization is 3.10D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R2 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R3 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R4 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R5 2.03050 0.00002 0.00002 0.00013 0.00016 2.03066 R6 2.05343 0.00010 0.00000 0.00063 0.00063 2.05406 R7 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 R8 2.93577 -0.00055 0.00134 -0.00476 -0.00342 2.93235 R9 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R10 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R11 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R12 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R13 2.03050 0.00002 0.00002 0.00013 0.00016 2.03066 R14 2.05343 0.00010 0.00000 0.00063 0.00063 2.05406 R15 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 A1 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A2 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A3 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A4 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A5 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A6 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A7 1.90715 0.00004 -0.00172 0.00179 0.00007 1.90722 A8 1.92136 -0.00004 -0.00097 -0.00079 -0.00178 1.91959 A9 1.95438 0.00005 0.00605 -0.00048 0.00557 1.95995 A10 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 A11 1.89121 -0.00006 -0.00373 -0.00023 -0.00396 1.88726 A12 1.91165 -0.00002 0.00112 -0.00107 0.00004 1.91169 A13 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A14 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A15 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A16 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A17 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A18 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A19 1.95438 0.00005 0.00605 -0.00048 0.00557 1.95995 A20 1.89121 -0.00006 -0.00373 -0.00023 -0.00396 1.88726 A21 1.91165 -0.00002 0.00112 -0.00107 0.00004 1.91169 A22 1.90715 0.00004 -0.00172 0.00179 0.00007 1.90722 A23 1.92136 -0.00004 -0.00097 -0.00079 -0.00178 1.91959 A24 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 D1 0.00103 -0.00004 0.00467 -0.00446 0.00021 0.00124 D2 3.14045 -0.00010 0.00732 -0.00908 -0.00175 3.13870 D3 -3.13797 -0.00002 -0.00606 0.00019 -0.00588 3.13933 D4 0.00145 -0.00008 -0.00341 -0.00443 -0.00784 -0.00639 D5 1.03476 0.00012 0.02486 0.04102 0.06588 1.10065 D6 3.09143 0.00016 0.02195 0.04267 0.06463 -3.12712 D7 -1.06069 0.00014 0.02682 0.04042 0.06724 -0.99345 D8 -2.10932 0.00010 0.03517 0.03656 0.07173 -2.03759 D9 -0.05265 0.00014 0.03226 0.03821 0.07047 0.01783 D10 2.07842 0.00012 0.03713 0.03596 0.07309 2.15150 D11 -1.17040 0.00009 0.02184 0.03834 0.06017 -1.11023 D12 3.00806 0.00005 0.02268 0.03656 0.05925 3.06730 D13 0.96621 0.00006 0.02546 0.03625 0.06171 1.02792 D14 3.00806 0.00005 0.02268 0.03656 0.05925 3.06730 D15 0.90332 0.00000 0.02352 0.03479 0.05832 0.96165 D16 -1.13852 0.00002 0.02630 0.03448 0.06079 -1.07773 D17 0.96621 0.00006 0.02546 0.03625 0.06171 1.02792 D18 -1.13852 0.00002 0.02630 0.03448 0.06079 -1.07773 D19 3.10281 0.00003 0.02908 0.03417 0.06326 -3.11712 D20 0.00103 -0.00004 0.00467 -0.00446 0.00021 0.00124 D21 3.14045 -0.00010 0.00732 -0.00908 -0.00175 3.13870 D22 -3.13797 -0.00002 -0.00606 0.00019 -0.00588 3.13933 D23 0.00145 -0.00008 -0.00341 -0.00443 -0.00784 -0.00639 D24 -1.06069 0.00014 0.02682 0.04042 0.06724 -0.99345 D25 1.03476 0.00012 0.02486 0.04102 0.06588 1.10065 D26 3.09143 0.00016 0.02195 0.04267 0.06463 -3.12712 D27 2.07842 0.00012 0.03713 0.03596 0.07309 2.15150 D28 -2.10932 0.00010 0.03517 0.03656 0.07173 -2.03759 D29 -0.05265 0.00014 0.03226 0.03821 0.07047 0.01783 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.229690 0.001800 NO RMS Displacement 0.080096 0.001200 NO Predicted change in Energy=-6.638536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514122 -0.112426 -0.254749 2 1 0 -1.549241 -0.216293 -1.326025 3 6 0 -2.132713 -0.989434 0.506304 4 1 0 -2.677045 -1.815832 0.090728 5 1 0 -2.117814 -0.920111 1.578541 6 6 0 -0.733498 1.073270 0.253372 7 1 0 -1.209388 1.989055 -0.087734 8 1 0 -0.742450 1.085782 1.338136 9 6 0 1.514157 -0.111950 0.254749 10 1 0 1.549309 -0.215803 1.326026 11 6 0 2.133024 -0.988765 -0.506302 12 1 0 2.677615 -1.814991 -0.090724 13 1 0 2.118103 -0.919449 -1.578539 14 6 0 0.733161 1.073499 -0.253375 15 1 0 1.208763 1.989435 0.087730 16 1 0 0.742108 1.086012 -1.338138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076873 0.000000 3 C 1.315675 2.072587 0.000000 4 H 2.091253 2.416125 1.073282 0.000000 5 H 2.092308 3.042227 1.074579 1.824457 0.000000 6 C 1.507791 2.196111 2.505299 3.485791 2.765134 7 H 2.130019 2.551945 3.174399 4.082038 3.473465 8 H 2.137396 3.073120 2.632736 3.703789 2.443978 9 C 3.070840 3.448788 3.759377 4.527283 3.949274 10 H 3.448788 4.078527 3.850680 4.684882 3.742673 11 C 3.759377 3.850680 4.384276 4.917036 4.735072 12 H 4.527283 4.684882 4.917036 5.357734 5.155909 13 H 3.949274 3.742673 4.735072 5.155909 5.283006 14 C 2.541004 2.832579 3.611930 4.482873 3.931724 15 H 3.456763 3.804014 4.496035 5.438710 4.664128 16 H 2.774988 2.635607 3.996754 4.706694 4.550902 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084873 1.751297 0.000000 9 C 2.541004 3.456763 2.774988 0.000000 10 H 2.832579 3.804014 2.635607 1.076873 0.000000 11 C 3.611930 4.496035 3.996754 1.315675 2.072587 12 H 4.482873 5.438710 4.706694 2.091253 2.416125 13 H 3.931724 4.664128 4.550902 2.092308 3.042227 14 C 1.551735 2.153874 2.170365 1.507791 2.196111 15 H 2.153874 2.424508 2.487435 2.130019 2.551945 16 H 2.170365 2.487435 3.060450 2.137396 3.073120 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074579 1.824457 0.000000 14 C 2.505299 3.485791 2.765134 0.000000 15 H 3.174399 4.082038 3.473465 1.086963 0.000000 16 H 2.632736 3.703789 2.443978 1.084873 1.751297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253822 1.514295 -0.110296 2 1 0 1.325077 1.550086 -0.214156 3 6 0 -0.507608 2.132558 -0.987208 4 1 0 -0.092365 2.677274 -1.813520 5 1 0 -1.579836 2.116992 -0.917888 6 6 0 -0.253822 0.733174 1.075276 7 1 0 0.086992 1.209129 1.991137 8 1 0 -1.338591 0.741460 1.087789 9 6 0 -0.253822 -1.514295 -0.110296 10 1 0 -1.325077 -1.550086 -0.214156 11 6 0 0.507608 -2.132558 -0.987208 12 1 0 0.092365 -2.677274 -1.813520 13 1 0 1.579836 -2.116992 -0.917888 14 6 0 0.253822 -0.733174 1.075276 15 1 0 -0.086992 -1.209129 1.991137 16 1 0 1.338591 -0.741460 1.087789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7326717 2.1882389 1.7842296 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 218.7055631949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691653618 A.U. after 11 cycles Convg = 0.3542D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010569 0.000007209 -0.000237267 2 1 0.000147135 -0.000134732 0.000041415 3 6 0.000098821 -0.000077841 -0.000029199 4 1 -0.000057555 0.000047917 -0.000013609 5 1 0.000003287 -0.000014233 0.000009304 6 6 0.000389700 0.000228852 0.000083711 7 1 -0.000209498 -0.000003297 0.000212985 8 1 0.000038704 -0.000053808 0.000045894 9 6 -0.000010571 0.000007206 0.000237267 10 1 -0.000147092 -0.000134778 -0.000041415 11 6 -0.000098797 -0.000077872 0.000029199 12 1 0.000057540 0.000047935 0.000013609 13 1 -0.000003283 -0.000014234 -0.000009304 14 6 -0.000389772 0.000228729 -0.000083712 15 1 0.000209499 -0.000003232 -0.000212985 16 1 -0.000038687 -0.000053820 -0.000045894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389772 RMS 0.000133503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000829661 RMS 0.000189569 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.66D-05 DEPred=-6.64D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.1105D-01 9.0178D-01 Trust test= 1.00D+00 RLast= 3.01D-01 DXMaxT set to 5.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00303 0.00663 0.01730 0.01916 Eigenvalues --- 0.03208 0.03208 0.03208 0.03348 0.04101 Eigenvalues --- 0.04351 0.05425 0.05589 0.09258 0.09359 Eigenvalues --- 0.12786 0.12914 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21968 0.21970 Eigenvalues --- 0.22000 0.25249 0.31536 0.31573 0.33059 Eigenvalues --- 0.35205 0.35375 0.35420 0.35584 0.36365 Eigenvalues --- 0.36390 0.36669 0.36677 0.36813 0.36817 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.01195699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01400 -0.25738 0.24338 Iteration 1 RMS(Cart)= 0.00838008 RMS(Int)= 0.00003147 Iteration 2 RMS(Cart)= 0.00007155 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 ClnCor: largest displacement from symmetrization is 4.61D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R2 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R3 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R6 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R7 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 R8 2.93235 -0.00036 -0.00030 -0.00033 -0.00063 2.93173 R9 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R10 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R11 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R14 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R15 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 A1 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A2 2.01305 0.00000 -0.00008 0.00015 0.00008 2.01313 A3 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A4 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12661 A5 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A6 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A7 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A8 1.91959 0.00028 0.00016 0.00013 0.00030 1.91988 A9 1.95995 -0.00083 -0.00107 -0.00157 -0.00264 1.95731 A10 1.87597 -0.00017 0.00020 -0.00061 -0.00041 1.87556 A11 1.88726 0.00044 0.00065 0.00183 0.00248 1.88974 A12 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A13 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A14 2.01305 0.00000 -0.00008 0.00015 0.00008 2.01313 A15 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A16 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12661 A17 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A18 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A19 1.95995 -0.00083 -0.00107 -0.00157 -0.00264 1.95731 A20 1.88726 0.00044 0.00065 0.00183 0.00248 1.88974 A21 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A22 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A23 1.91959 0.00028 0.00016 0.00013 0.00030 1.91988 A24 1.87597 -0.00017 0.00020 -0.00061 -0.00041 1.87556 D1 0.00124 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D2 3.13870 -0.00005 -0.00141 0.00131 -0.00010 3.13859 D3 3.13933 -0.00003 0.00107 -0.00224 -0.00117 3.13816 D4 -0.00639 0.00003 0.00054 0.00093 0.00147 -0.00492 D5 1.10065 0.00010 -0.00379 0.01334 0.00955 1.11019 D6 -3.12712 0.00013 -0.00326 0.01244 0.00918 -3.11795 D7 -0.99345 -0.00002 -0.00414 0.01232 0.00818 -0.98527 D8 -2.03759 0.00003 -0.00566 0.01370 0.00804 -2.02955 D9 0.01783 0.00006 -0.00513 0.01280 0.00767 0.02550 D10 2.15150 -0.00009 -0.00602 0.01268 0.00667 2.15817 D11 -1.11023 -0.00002 -0.00330 -0.01079 -0.01409 -1.12432 D12 3.06730 0.00004 -0.00347 -0.01053 -0.01400 3.05330 D13 1.02792 -0.00011 -0.00396 -0.01121 -0.01517 1.01274 D14 3.06730 0.00004 -0.00347 -0.01053 -0.01400 3.05330 D15 0.96165 0.00010 -0.00364 -0.01027 -0.01391 0.94774 D16 -1.07773 -0.00005 -0.00414 -0.01095 -0.01509 -1.09282 D17 1.02792 -0.00011 -0.00396 -0.01121 -0.01517 1.01274 D18 -1.07773 -0.00005 -0.00414 -0.01095 -0.01509 -1.09282 D19 -3.11712 -0.00020 -0.00463 -0.01163 -0.01626 -3.13338 D20 0.00124 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D21 3.13870 -0.00005 -0.00141 0.00131 -0.00010 3.13859 D22 3.13933 -0.00003 0.00107 -0.00224 -0.00117 3.13816 D23 -0.00639 0.00003 0.00054 0.00093 0.00147 -0.00492 D24 -0.99345 -0.00002 -0.00414 0.01232 0.00818 -0.98527 D25 1.10065 0.00010 -0.00379 0.01334 0.00955 1.11019 D26 -3.12712 0.00013 -0.00326 0.01244 0.00918 -3.11795 D27 2.15150 -0.00009 -0.00602 0.01268 0.00667 2.15817 D28 -2.03759 0.00003 -0.00566 0.01370 0.00804 -2.02955 D29 0.01783 0.00006 -0.00513 0.01280 0.00767 0.02550 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.029164 0.001800 NO RMS Displacement 0.008395 0.001200 NO Predicted change in Energy=-8.076207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515348 -0.110107 -0.254379 2 1 0 -1.549755 -0.210566 -1.325962 3 6 0 -2.136047 -0.988721 0.503096 4 1 0 -2.683287 -1.811419 0.084014 5 1 0 -2.122091 -0.923199 1.575594 6 6 0 -0.731595 1.071828 0.258317 7 1 0 -1.209968 1.990167 -0.072301 8 1 0 -0.733628 1.076027 1.343238 9 6 0 1.515382 -0.109630 0.254380 10 1 0 1.549821 -0.210077 1.325962 11 6 0 2.136358 -0.988051 -0.503094 12 1 0 2.683856 -1.810576 -0.084011 13 1 0 2.122381 -0.922536 -1.575592 14 6 0 0.731258 1.072057 -0.258319 15 1 0 1.209343 1.990548 0.072297 16 1 0 0.733289 1.076255 -1.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.315675 2.072370 0.000000 4 H 2.091185 2.415710 1.073281 0.000000 5 H 2.092382 3.042111 1.074588 1.824469 0.000000 6 C 1.508010 2.196329 2.505646 3.486057 2.765652 7 H 2.130155 2.555455 3.172141 4.080093 3.469183 8 H 2.137845 3.073437 2.633591 3.704613 2.445144 9 C 3.073135 3.450034 3.763987 4.533644 3.954581 10 H 3.450034 4.079225 3.856037 4.693180 3.748840 11 C 3.763987 3.856037 4.389289 4.924592 4.739149 12 H 4.533644 4.693180 4.924592 5.369772 5.161284 13 H 3.954581 3.748840 4.739149 5.161284 5.286352 14 C 2.538653 2.826306 3.612201 4.482269 3.935211 15 H 3.455923 3.796400 4.500363 5.441292 4.674214 16 H 2.765762 2.620782 3.988254 4.695605 4.546494 6 7 8 9 10 6 C 0.000000 7 H 1.086967 0.000000 8 H 1.084931 1.751086 0.000000 9 C 2.538653 3.455923 2.765762 0.000000 10 H 2.826306 3.796400 2.620782 1.076831 0.000000 11 C 3.612201 4.500363 3.988254 1.315675 2.072370 12 H 4.482269 5.441292 4.695605 2.091185 2.415710 13 H 3.935211 4.674214 4.546494 2.092382 3.042111 14 C 1.551402 2.155432 2.170458 1.508010 2.196329 15 H 2.155432 2.423629 2.495350 2.130155 2.555455 16 H 2.170458 2.495350 3.060883 2.137845 3.073437 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824469 0.000000 14 C 2.505646 3.486057 2.765652 0.000000 15 H 3.172141 4.080093 3.469183 1.086967 0.000000 16 H 2.633591 3.704613 2.445144 1.084931 1.751086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257035 1.514917 -0.108322 2 1 0 1.328677 1.547462 -0.208775 3 6 0 -0.499350 2.137081 -0.986840 4 1 0 -0.079308 2.683715 -1.809451 5 1 0 -1.571871 2.124994 -0.921322 6 6 0 -0.257035 0.731878 1.073488 7 1 0 0.074419 1.209527 1.991904 8 1 0 -1.341951 0.735812 1.077687 9 6 0 -0.257035 -1.514917 -0.108322 10 1 0 -1.328677 -1.547462 -0.208775 11 6 0 0.499350 -2.137081 -0.986840 12 1 0 0.079308 -2.683715 -1.809451 13 1 0 1.571871 -2.124994 -0.921322 14 6 0 0.257035 -0.731878 1.073488 15 1 0 -0.074419 -1.209527 1.991904 16 1 0 1.341951 -0.735812 1.077687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441584 2.1841985 1.7826904 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 218.6941108636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691664589 A.U. after 9 cycles Convg = 0.3817D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019493 -0.000112482 0.000012445 2 1 0.000085265 -0.000030158 0.000005571 3 6 -0.000093268 0.000048733 -0.000022083 4 1 0.000018248 -0.000012943 -0.000004533 5 1 0.000055370 -0.000046607 0.000000570 6 6 0.000222096 0.000190620 -0.000129092 7 1 -0.000092942 -0.000002798 0.000070770 8 1 0.000042443 -0.000034325 -0.000007471 9 6 -0.000019458 -0.000112488 -0.000012444 10 1 -0.000085255 -0.000030185 -0.000005571 11 6 0.000093252 0.000048762 0.000022083 12 1 -0.000018244 -0.000012948 0.000004533 13 1 -0.000055356 -0.000046624 -0.000000570 14 6 -0.000222156 0.000190551 0.000129092 15 1 0.000092943 -0.000002769 -0.000070770 16 1 -0.000042432 -0.000034338 0.000007471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222156 RMS 0.000081070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000355111 RMS 0.000090867 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-05 DEPred=-8.08D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.5948D-01 1.5973D-01 Trust test= 1.36D+00 RLast= 5.32D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00323 0.00663 0.01730 0.01894 Eigenvalues --- 0.03208 0.03208 0.03260 0.03450 0.04115 Eigenvalues --- 0.04353 0.05423 0.05522 0.09121 0.09240 Eigenvalues --- 0.12560 0.12771 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20522 0.21965 Eigenvalues --- 0.22000 0.22494 0.28918 0.31573 0.31880 Eigenvalues --- 0.35205 0.35298 0.35420 0.35446 0.36365 Eigenvalues --- 0.36367 0.36669 0.36672 0.36813 0.36815 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.43883827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19448 -0.03302 -0.54753 0.38608 Iteration 1 RMS(Cart)= 0.00338500 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 ClnCor: largest displacement from symmetrization is 2.45D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R2 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R3 2.84973 0.00008 -0.00001 0.00047 0.00045 2.85018 R4 2.02821 0.00000 -0.00001 0.00003 0.00001 2.02822 R5 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R6 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R7 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 R8 2.93173 -0.00027 -0.00108 0.00029 -0.00079 2.93094 R9 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R10 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R11 2.84973 0.00008 -0.00001 0.00047 0.00045 2.85018 R12 2.02821 0.00000 -0.00001 0.00003 0.00001 2.02822 R13 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R14 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R15 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 A1 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A2 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A3 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A4 2.12661 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A5 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A6 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A7 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A8 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A9 1.95731 -0.00036 -0.00143 -0.00043 -0.00186 1.95544 A10 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 A11 1.88974 0.00020 0.00097 0.00126 0.00222 1.89197 A12 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A13 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A14 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A15 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A16 2.12661 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A17 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A18 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A19 1.95731 -0.00036 -0.00143 -0.00043 -0.00186 1.95544 A20 1.88974 0.00020 0.00097 0.00126 0.00222 1.89197 A21 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A22 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A23 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A24 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 D1 -0.00151 0.00000 -0.00190 0.00166 -0.00025 -0.00175 D2 3.13859 -0.00008 -0.00251 0.00057 -0.00193 3.13666 D3 3.13816 0.00004 0.00065 0.00020 0.00084 3.13900 D4 -0.00492 -0.00004 0.00004 -0.00089 -0.00084 -0.00577 D5 1.11019 0.00004 0.00502 0.00097 0.00598 1.11618 D6 -3.11795 0.00008 0.00562 0.00031 0.00592 -3.11203 D7 -0.98527 -0.00004 0.00438 -0.00031 0.00406 -0.98121 D8 -2.02955 0.00001 0.00257 0.00237 0.00494 -2.02461 D9 0.02550 0.00004 0.00317 0.00171 0.00487 0.03037 D10 2.15817 -0.00007 0.00193 0.00109 0.00302 2.16119 D11 -1.12432 0.00007 0.00040 0.00249 0.00290 -1.12142 D12 3.05330 0.00006 0.00002 0.00197 0.00199 3.05529 D13 1.01274 -0.00001 -0.00065 0.00162 0.00097 1.01371 D14 3.05330 0.00006 0.00002 0.00197 0.00199 3.05529 D15 0.94774 0.00005 -0.00037 0.00144 0.00107 0.94881 D16 -1.09282 -0.00002 -0.00103 0.00109 0.00005 -1.09277 D17 1.01274 -0.00001 -0.00065 0.00162 0.00097 1.01371 D18 -1.09282 -0.00002 -0.00103 0.00109 0.00005 -1.09277 D19 -3.13338 -0.00009 -0.00170 0.00074 -0.00096 -3.13434 D20 -0.00151 0.00000 -0.00190 0.00166 -0.00025 -0.00175 D21 3.13859 -0.00008 -0.00251 0.00057 -0.00193 3.13666 D22 3.13816 0.00004 0.00065 0.00020 0.00084 3.13900 D23 -0.00492 -0.00004 0.00004 -0.00089 -0.00084 -0.00577 D24 -0.98527 -0.00004 0.00438 -0.00031 0.00406 -0.98121 D25 1.11019 0.00004 0.00502 0.00097 0.00598 1.11618 D26 -3.11795 0.00008 0.00562 0.00031 0.00592 -3.11203 D27 2.15817 -0.00007 0.00193 0.00109 0.00302 2.16119 D28 -2.02955 0.00001 0.00257 0.00237 0.00494 -2.02461 D29 0.02550 0.00004 0.00317 0.00171 0.00487 0.03037 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013160 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-2.466396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512573 -0.110714 -0.253495 2 1 0 -1.542791 -0.214017 -1.324919 3 6 0 -2.134773 -0.988407 0.503827 4 1 0 -2.679273 -1.812880 0.084647 5 1 0 -2.123618 -0.921242 1.576253 6 6 0 -0.731259 1.073383 0.258642 7 1 0 -1.212027 1.990799 -0.071090 8 1 0 -0.732451 1.077091 1.343559 9 6 0 1.512608 -0.110238 0.253495 10 1 0 1.542858 -0.213530 1.324919 11 6 0 2.135084 -0.987738 -0.503825 12 1 0 2.679842 -1.812038 -0.084643 13 1 0 2.123908 -0.920578 -1.576251 14 6 0 0.730922 1.073612 -0.258644 15 1 0 1.211401 1.991180 0.071086 16 1 0 0.732112 1.077318 -1.343561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076817 0.000000 3 C 1.315681 2.072302 0.000000 4 H 2.091148 2.415539 1.073288 0.000000 5 H 2.092441 3.042092 1.074584 1.824461 0.000000 6 C 1.508250 2.196280 2.506181 3.486480 2.766458 7 H 2.130717 2.557872 3.171382 4.079834 3.467668 8 H 2.137768 3.073172 2.633997 3.704984 2.445982 9 C 3.067370 3.440585 3.759952 4.527622 3.953424 10 H 3.440585 4.067293 3.847025 4.682156 3.742603 11 C 3.759952 3.847025 4.387145 4.919877 4.740009 12 H 4.527622 4.682156 4.919877 5.361788 5.159974 13 H 3.953424 3.742603 4.740009 5.159974 5.289589 14 C 2.536913 2.822181 3.611855 4.480973 3.936330 15 H 3.455915 3.794378 4.501343 5.441360 4.676546 16 H 2.763743 2.615928 3.987367 4.693673 4.546950 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084924 1.751025 0.000000 9 C 2.536913 3.455915 2.763743 0.000000 10 H 2.822181 3.794378 2.615928 1.076817 0.000000 11 C 3.611855 4.501343 3.987367 1.315681 2.072302 12 H 4.480973 5.441360 4.693673 2.091148 2.415539 13 H 3.936330 4.676546 4.546950 2.092441 3.042092 14 C 1.550987 2.156724 2.169914 1.508250 2.196280 15 H 2.156724 2.427595 2.496659 2.130717 2.557872 16 H 2.169914 2.496659 3.060320 2.137768 3.073172 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074584 1.824461 0.000000 14 C 2.506181 3.486480 2.766458 0.000000 15 H 3.171382 4.079834 3.467668 1.086974 0.000000 16 H 2.633997 3.704984 2.445982 1.084924 1.751025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256965 1.512005 -0.109204 2 1 0 1.328455 1.539781 -0.212502 3 6 0 -0.498927 2.136079 -0.986801 4 1 0 -0.078497 2.679745 -1.811187 5 1 0 -1.571375 2.127374 -0.919638 6 6 0 -0.256965 0.731682 1.074769 7 1 0 0.073868 1.211548 1.992262 8 1 0 -1.341876 0.735362 1.078476 9 6 0 -0.256965 -1.512005 -0.109204 10 1 0 -1.328455 -1.539781 -0.212502 11 6 0 0.498927 -2.136079 -0.986801 12 1 0 0.078497 -2.679745 -1.811187 13 1 0 1.571375 -2.127374 -0.919638 14 6 0 0.256965 -0.731682 1.074769 15 1 0 -0.073868 -1.211548 1.992262 16 1 0 1.341876 -0.735362 1.078476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402578 2.1879809 1.7845179 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 218.7423342747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691666936 A.U. after 9 cycles Convg = 0.3363D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049242 -0.000037693 0.000003980 2 1 0.000012949 0.000002637 -0.000010439 3 6 0.000028060 0.000018689 -0.000008633 4 1 -0.000000775 0.000006904 -0.000003287 5 1 -0.000004405 0.000001464 0.000004108 6 6 0.000065132 0.000020791 0.000016539 7 1 0.000019697 -0.000017053 -0.000018913 8 1 0.000006832 0.000004273 0.000016851 9 6 0.000049254 -0.000037678 -0.000003980 10 1 -0.000012950 0.000002633 0.000010439 11 6 -0.000028066 0.000018680 0.000008633 12 1 0.000000773 0.000006904 0.000003287 13 1 0.000004404 0.000001465 -0.000004108 14 6 -0.000065139 0.000020771 -0.000016539 15 1 -0.000019691 -0.000017059 0.000018913 16 1 -0.000006833 0.000004271 -0.000016851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065139 RMS 0.000022161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073699 RMS 0.000014060 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.35D-06 DEPred=-2.47D-06 R= 9.51D-01 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.5948D-01 5.5273D-02 Trust test= 9.51D-01 RLast= 1.84D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00327 0.00663 0.01730 0.01870 Eigenvalues --- 0.03208 0.03208 0.03255 0.03451 0.04126 Eigenvalues --- 0.04685 0.05421 0.05467 0.09218 0.09227 Eigenvalues --- 0.12547 0.12760 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20060 0.21963 Eigenvalues --- 0.22000 0.22377 0.28111 0.31573 0.31879 Eigenvalues --- 0.35205 0.35361 0.35420 0.35468 0.36365 Eigenvalues --- 0.36383 0.36669 0.36671 0.36813 0.36815 Eigenvalues --- 0.63085 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.17815239D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88807 0.14386 0.01726 -0.10590 0.05671 Iteration 1 RMS(Cart)= 0.00204483 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R2 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R3 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R4 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R5 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R6 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R7 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 R8 2.93094 -0.00007 -0.00016 -0.00014 -0.00030 2.93064 R9 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R10 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R11 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R12 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R14 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R15 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 A1 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A2 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A3 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A4 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A5 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A7 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A8 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A9 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A10 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 A11 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A12 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A13 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A14 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A15 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A16 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A17 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A19 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A20 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A21 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A22 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A23 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A24 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 D1 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D2 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 D3 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D4 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D5 1.11618 -0.00001 0.00178 -0.00009 0.00169 1.11787 D6 -3.11203 0.00001 0.00184 -0.00004 0.00180 -3.11023 D7 -0.98121 0.00001 0.00193 0.00008 0.00201 -0.97920 D8 -2.02461 -0.00001 0.00168 -0.00004 0.00164 -2.02298 D9 0.03037 0.00000 0.00174 0.00001 0.00175 0.03212 D10 2.16119 0.00001 0.00183 0.00013 0.00196 2.16315 D11 -1.12142 -0.00001 0.00122 0.00017 0.00139 -1.12003 D12 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D13 1.01371 0.00000 0.00132 0.00029 0.00161 1.01532 D14 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D15 0.94881 0.00001 0.00127 0.00060 0.00186 0.95067 D16 -1.09277 0.00001 0.00134 0.00050 0.00184 -1.09092 D17 1.01371 0.00000 0.00132 0.00029 0.00161 1.01532 D18 -1.09277 0.00001 0.00134 0.00050 0.00184 -1.09092 D19 -3.13434 0.00001 0.00142 0.00041 0.00183 -3.13252 D20 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D21 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 D22 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D23 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D24 -0.98121 0.00001 0.00193 0.00008 0.00201 -0.97920 D25 1.11618 -0.00001 0.00178 -0.00009 0.00169 1.11787 D26 -3.11203 0.00001 0.00184 -0.00004 0.00180 -3.11023 D27 2.16119 0.00001 0.00183 0.00013 0.00196 2.16315 D28 -2.02461 -0.00001 0.00168 -0.00004 0.00164 -2.02298 D29 0.03037 0.00000 0.00174 0.00001 0.00175 0.03212 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005869 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-1.013385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512261 -0.111544 -0.252931 2 1 0 -1.540703 -0.216640 -1.324240 3 6 0 -2.136093 -0.987628 0.504874 4 1 0 -2.680414 -1.812459 0.086181 5 1 0 -2.126724 -0.918615 1.577206 6 6 0 -0.731219 1.073074 0.258516 7 1 0 -1.212005 1.990107 -0.072194 8 1 0 -0.732653 1.077715 1.343454 9 6 0 1.512296 -0.111068 0.252932 10 1 0 1.540771 -0.216153 1.324240 11 6 0 2.136403 -0.986958 -0.504872 12 1 0 2.680983 -1.811617 -0.086177 13 1 0 2.127013 -0.917950 -1.577204 14 6 0 0.730882 1.073304 -0.258518 15 1 0 1.211380 1.990488 0.072190 16 1 0 0.732315 1.077943 -1.343456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315659 2.072335 0.000000 4 H 2.091098 2.415547 1.073283 0.000000 5 H 2.092447 3.042134 1.074591 1.824469 0.000000 6 C 1.508285 2.196302 2.506164 3.486454 2.766443 7 H 2.130671 2.558397 3.170781 4.079316 3.466684 8 H 2.137889 3.073254 2.634103 3.705080 2.446101 9 C 3.066568 3.437938 3.760661 4.527842 3.955794 10 H 3.437938 4.063241 3.845239 4.679678 3.742722 11 C 3.760661 3.845239 4.390195 4.922654 4.744890 12 H 4.527842 4.679678 4.922654 5.364167 5.165109 13 H 3.955794 3.742722 4.744890 5.165109 5.295714 14 C 2.536845 2.821314 3.612444 4.481449 3.937453 15 H 3.455786 3.794126 4.501329 5.441384 4.676633 16 H 2.764460 2.615898 3.988818 4.695210 4.548694 6 7 8 9 10 6 C 0.000000 7 H 1.086956 0.000000 8 H 1.084949 1.751084 0.000000 9 C 2.536845 3.455786 2.764460 0.000000 10 H 2.821314 3.794126 2.615898 1.076827 0.000000 11 C 3.612444 4.501329 3.988818 1.315659 2.072335 12 H 4.481449 5.441384 4.695210 2.091098 2.415547 13 H 3.937453 4.676633 4.548694 2.092447 3.042134 14 C 1.550827 2.156399 2.169854 1.508285 2.196302 15 H 2.156399 2.427682 2.495702 2.130671 2.558397 16 H 2.169854 2.495702 3.060329 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170781 4.079316 3.466684 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 1.511644 -0.109956 2 1 0 1.328072 1.537435 -0.215047 3 6 0 -0.499553 2.137498 -0.985943 4 1 0 -0.079504 2.680905 -1.810688 5 1 0 -1.571905 2.130789 -0.916933 6 6 0 -0.256696 0.731692 1.074539 7 1 0 0.075209 1.211509 1.991648 8 1 0 -1.341627 0.735827 1.079179 9 6 0 -0.256696 -1.511644 -0.109956 10 1 0 -1.328072 -1.537435 -0.215047 11 6 0 0.499553 -2.137498 -0.985943 12 1 0 0.079504 -2.680905 -1.810688 13 1 0 1.571905 -2.130789 -0.916933 14 6 0 0.256696 -0.731692 1.074539 15 1 0 -0.075209 -1.211509 1.991648 16 1 0 1.341627 -0.735827 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449213 2.1864920 1.7838567 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 218.7374704602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691667022 A.U. after 9 cycles Convg = 0.1747D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011599 -0.000011785 0.000004649 2 1 0.000003655 0.000004241 0.000000480 3 6 -0.000003859 0.000004225 0.000000034 4 1 0.000000762 -0.000002292 0.000000112 5 1 0.000001915 -0.000001597 -0.000000797 6 6 0.000009823 0.000009226 -0.000005040 7 1 -0.000003857 0.000000716 -0.000000569 8 1 -0.000000802 -0.000002733 -0.000004158 9 6 0.000011603 -0.000011782 -0.000004649 10 1 -0.000003656 0.000004240 -0.000000480 11 6 0.000003858 0.000004226 -0.000000034 12 1 -0.000000762 -0.000002293 -0.000000112 13 1 -0.000001914 -0.000001598 0.000000797 14 6 -0.000009826 0.000009223 0.000005040 15 1 0.000003857 0.000000717 0.000000569 16 1 0.000000803 -0.000002733 0.000004158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011785 RMS 0.000005083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008869 RMS 0.000003086 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.56D-08 DEPred=-1.01D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 8.11D-03 DXMaxT set to 5.11D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.00327 0.00663 0.01730 0.01858 Eigenvalues --- 0.03208 0.03208 0.03260 0.03456 0.04126 Eigenvalues --- 0.04974 0.05421 0.05438 0.09227 0.09351 Eigenvalues --- 0.12559 0.12760 0.15753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.20083 0.21963 Eigenvalues --- 0.22000 0.22510 0.28143 0.31573 0.31997 Eigenvalues --- 0.35205 0.35357 0.35420 0.35733 0.36365 Eigenvalues --- 0.36417 0.36669 0.36687 0.36813 0.36842 Eigenvalues --- 0.63085 0.63178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42693817D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93210 0.07707 -0.01503 0.00774 -0.00188 Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.20D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R3 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R7 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.93064 0.00000 0.00001 -0.00001 0.00000 2.93064 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R15 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 A1 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A2 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A3 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A4 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A5 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A8 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A9 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A10 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A11 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A12 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A13 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A14 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A15 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A20 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A21 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A22 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A23 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A24 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 D1 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D2 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 D3 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D4 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D5 1.11787 0.00000 0.00001 0.00004 0.00005 1.11792 D6 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D7 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D8 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D9 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 D10 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D11 -1.12003 0.00000 0.00013 -0.00008 0.00005 -1.11998 D12 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D13 1.01532 0.00000 0.00010 -0.00008 0.00003 1.01534 D14 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D15 0.95067 0.00000 0.00007 -0.00004 0.00003 0.95070 D16 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D17 1.01532 0.00000 0.00010 -0.00008 0.00003 1.01534 D18 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D19 -3.13252 0.00000 0.00008 -0.00008 0.00000 -3.13251 D20 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D21 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 D22 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D23 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D24 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D25 1.11787 0.00000 0.00001 0.00004 0.00005 1.11792 D26 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D27 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D28 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D29 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.864848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7043 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3208 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9749 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8381 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2994 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2934 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9844 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0412 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.461 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.3884 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5503 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7043 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3208 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9749 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8381 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0412 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.3884 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5503 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2934 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9844 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.461 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1133 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7187 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8419 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3261 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.049 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2029 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1039 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -115.908 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 1.8401 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9392 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.173 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 175.1481 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 58.1735 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 175.1481 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 54.4693 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5053 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1735 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5053 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1133 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7187 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8419 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3261 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1039 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.049 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -178.2029 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9392 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.908 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 1.8401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512261 -0.111544 -0.252931 2 1 0 -1.540703 -0.216640 -1.324240 3 6 0 -2.136093 -0.987628 0.504874 4 1 0 -2.680414 -1.812459 0.086181 5 1 0 -2.126724 -0.918615 1.577206 6 6 0 -0.731219 1.073074 0.258516 7 1 0 -1.212005 1.990107 -0.072194 8 1 0 -0.732653 1.077715 1.343454 9 6 0 1.512296 -0.111068 0.252932 10 1 0 1.540771 -0.216153 1.324240 11 6 0 2.136403 -0.986958 -0.504872 12 1 0 2.680983 -1.811617 -0.086177 13 1 0 2.127013 -0.917950 -1.577204 14 6 0 0.730882 1.073304 -0.258518 15 1 0 1.211380 1.990488 0.072190 16 1 0 0.732315 1.077943 -1.343456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315659 2.072335 0.000000 4 H 2.091098 2.415547 1.073283 0.000000 5 H 2.092447 3.042134 1.074591 1.824469 0.000000 6 C 1.508285 2.196302 2.506164 3.486454 2.766443 7 H 2.130671 2.558397 3.170781 4.079316 3.466684 8 H 2.137889 3.073254 2.634103 3.705080 2.446101 9 C 3.066568 3.437938 3.760661 4.527842 3.955794 10 H 3.437938 4.063241 3.845239 4.679678 3.742722 11 C 3.760661 3.845239 4.390195 4.922654 4.744890 12 H 4.527842 4.679678 4.922654 5.364167 5.165109 13 H 3.955794 3.742722 4.744890 5.165109 5.295714 14 C 2.536845 2.821314 3.612444 4.481449 3.937453 15 H 3.455786 3.794126 4.501329 5.441384 4.676633 16 H 2.764460 2.615898 3.988818 4.695210 4.548694 6 7 8 9 10 6 C 0.000000 7 H 1.086956 0.000000 8 H 1.084949 1.751084 0.000000 9 C 2.536845 3.455786 2.764460 0.000000 10 H 2.821314 3.794126 2.615898 1.076827 0.000000 11 C 3.612444 4.501329 3.988818 1.315659 2.072335 12 H 4.481449 5.441384 4.695210 2.091098 2.415547 13 H 3.937453 4.676633 4.548694 2.092447 3.042134 14 C 1.550827 2.156399 2.169854 1.508285 2.196302 15 H 2.156399 2.427682 2.495702 2.130671 2.558397 16 H 2.169854 2.495702 3.060329 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170781 4.079316 3.466684 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 1.511644 -0.109956 2 1 0 1.328072 1.537435 -0.215047 3 6 0 -0.499553 2.137498 -0.985943 4 1 0 -0.079504 2.680905 -1.810688 5 1 0 -1.571905 2.130789 -0.916933 6 6 0 -0.256696 0.731692 1.074539 7 1 0 0.075209 1.211509 1.991648 8 1 0 -1.341627 0.735827 1.079179 9 6 0 -0.256696 -1.511644 -0.109956 10 1 0 -1.328072 -1.537435 -0.215047 11 6 0 0.499553 -2.137498 -0.985943 12 1 0 0.079504 -2.680905 -1.810688 13 1 0 1.571905 -2.130789 -0.916933 14 6 0 0.256696 -0.731692 1.074539 15 1 0 -0.075209 -1.211509 1.991648 16 1 0 1.341627 -0.735827 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449213 2.1864920 1.7838567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266751 0.398153 0.549008 -0.051146 -0.055068 0.267073 2 H 0.398153 0.461016 -0.040206 -0.002165 0.002328 -0.041259 3 C 0.549008 -0.040206 5.187660 0.396374 0.399978 -0.078351 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472003 -0.001964 6 C 0.267073 -0.041259 -0.078351 0.002631 -0.001964 5.458648 7 H -0.048816 -0.000154 0.000533 -0.000064 0.000080 0.387701 8 H -0.050526 0.002267 0.001954 0.000056 0.002358 0.391224 9 C 0.001764 0.000186 0.000696 0.000006 0.000027 -0.090304 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000405 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090304 -0.000405 0.000848 -0.000071 0.000001 0.248422 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045027 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041198 7 8 9 10 11 12 1 C -0.048816 -0.050526 0.001764 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387701 0.391224 -0.090304 -0.000405 0.000848 -0.000071 7 H 0.503813 -0.023224 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023224 0.501003 -0.001258 0.001946 0.000080 0.000001 9 C 0.003923 -0.001258 5.266751 0.398153 0.549008 -0.051146 10 H -0.000024 0.001946 0.398153 0.461016 -0.040206 -0.002165 11 C -0.000049 0.000080 0.549008 -0.040206 5.187660 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045027 -0.041198 0.267073 -0.041259 -0.078351 0.002631 15 H -0.001409 -0.001294 -0.048816 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050526 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090304 0.003923 -0.001258 2 H 0.000028 -0.000405 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248422 -0.045027 -0.041198 7 H 0.000000 -0.045027 -0.001409 -0.001294 8 H 0.000004 -0.041198 -0.001294 0.002908 9 C -0.055068 0.267073 -0.048816 -0.050526 10 H 0.002328 -0.041259 -0.000154 0.002267 11 C 0.399978 -0.078351 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472003 -0.001964 0.000080 0.002358 14 C -0.001964 5.458648 0.387701 0.391224 15 H 0.000080 0.387701 0.503813 -0.023224 16 H 0.002358 0.391224 -0.023224 0.501003 Mulliken atomic charges: 1 1 C -0.190467 2 H 0.218209 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224010 8 H 0.213698 9 C -0.190467 10 H 0.218209 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224010 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 3 C -0.007480 6 C -0.020262 9 C 0.027742 11 C -0.007480 14 C -0.020262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8000 ZZ= -38.3911 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9690 ZZ= 0.4399 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1574 XYZ= 0.7344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9650 YYYY= -702.8657 ZZZZ= -250.2863 XXXY= 34.7288 XXXZ= 0.0000 YYYX= 40.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1834 XXZZ= -62.3051 YYZZ= -134.0330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5282 N-N= 2.187374704602D+02 E-N=-9.757260180243D+02 KE= 2.312793363372D+02 Symmetry A KE= 1.166988645129D+02 Symmetry B KE= 1.145804718243D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|FC1510|01-Feb-2013|0||# opt rhf /3-21g scrf=check guess=tcheck geom=connectivity||TS_CHAIR_321G_IRC_MI NIMIZE||0,1|C,-1.5122607393,-0.1115438515,-0.2529313323|H,-1.540702734 4,-0.2166398417,-1.3242398882|C,-2.1360928277,-0.9876278099,0.50487443 72|H,-2.6804139501,-1.812459043,0.0861806407|H,-2.1267243949,-0.918615 136,1.5772062295|C,-0.7312190051,1.0730744744,0.2585159767|H,-1.212004 9687,1.9901074985,-0.072193943|H,-0.7326532061,1.0777153654,1.34345383 89|C,1.5122957107,-0.1110682115,0.252931555|H,1.5407707238,-0.21615312 67,1.3242403202|C,2.1364030216,-0.9869576368,-0.5048724698|H,2.6809832 673,-1.8116169773,-0.0861770308|H,2.1270129068,-0.9179500453,-1.577204 3996|C,0.730881825,1.0733036452,-0.2585181131|H,1.2113796461,1.9904883 388,0.0721899801|H,0.7323145682,1.0779428258,-1.3434559845||Version=EM 64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD=1.747e-009|RMSF=5.083e-00 6|Dipole=-0.0000235,0.149713,-0.0000001|Quadrupole=-2.2067718,0.327054 8,1.8797171,-0.0003979,0.1283908,0.0000217|PG=C02 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:53:37 2013.