Entering Link 1 = C:\G03W\l1.exe PID= 5784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 12-Feb-2010 ****************************************** %chk=cope_react_anti.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 -180. D3 0. D4 30. D5 150. D6 -90. D7 -60. D8 60. D9 -180. D10 -30. D11 150. D12 0. D13 -180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 -0.504403 -2.574267 8 1 0 -2.047289 -0.504403 -2.574267 9 6 0 -1.173638 1.451926 -2.730933 10 1 0 -2.047289 1.956329 -2.374267 11 1 0 -0.299986 1.956329 -2.374267 12 6 0 -1.173638 1.451926 -4.270933 13 1 0 -0.710314 0.649426 -4.805933 14 6 0 -1.760456 2.468326 -4.948533 15 1 0 -2.223780 3.270826 -4.413533 16 1 0 -1.760456 2.468326 -6.018533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 3.695370 4.458877 4.006797 2.732978 2.968226 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 4.661157 5.657834 4.525095 3.875582 4.473243 13 H 4.901356 5.954233 4.619769 4.204707 4.909221 14 C 5.803432 6.739034 5.726468 4.967682 5.413420 15 H 5.926447 6.761112 5.972145 5.075263 5.380932 16 H 6.739034 7.709679 6.586524 5.912915 6.382375 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786302 -0.299738 -0.481541 2 1 0 -3.721946 -0.773970 -0.270414 3 1 0 -2.517310 -0.073240 -1.492106 4 6 0 -1.941959 0.014029 0.530982 5 1 0 -2.210951 -0.212468 1.541548 6 6 0 -0.595332 0.696569 0.227118 7 1 0 -0.690383 1.296755 -0.653588 8 1 0 -0.315466 1.316777 1.052901 9 6 0 0.485301 -0.377345 0.002303 10 1 0 0.580352 -0.977530 0.883009 11 1 0 0.205435 -0.997553 -0.823480 12 6 0 1.831928 0.305195 -0.301561 13 1 0 1.851154 1.256319 -0.791350 14 6 0 2.992610 -0.298808 0.051376 15 1 0 2.973384 -1.249932 0.541165 16 1 0 3.928254 0.175424 -0.159750 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926540 1.3899082 1.3739648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955649556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.681601355 A.U. after 12 cycles Convg = 0.3957D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223704 0.394095 0.400369 0.527232 -0.039408 -0.091347 2 H 0.394095 0.462690 -0.018896 -0.050282 -0.001317 0.002514 3 H 0.400369 -0.018896 0.463758 -0.054272 0.001969 -0.002014 4 C 0.527232 -0.050282 -0.054272 5.292465 0.399640 0.283644 5 H -0.039408 -0.001317 0.001969 0.399640 0.443607 -0.030773 6 C -0.091347 0.002514 -0.002014 0.283644 -0.030773 5.457481 7 H -0.000161 0.000047 0.001508 -0.044267 0.001584 0.394312 8 H 0.002590 -0.000052 0.000059 -0.041394 -0.001198 0.385378 9 C 0.000159 -0.000054 0.000293 -0.089882 0.000992 0.232312 10 H 0.000377 -0.000002 0.000004 0.000062 0.000362 -0.043749 11 H 0.002413 -0.000016 0.000372 -0.000689 0.000082 -0.046427 12 C -0.000038 0.000001 -0.000006 0.005113 -0.000031 -0.080226 13 H 0.000001 0.000000 0.000000 0.000009 0.000000 -0.002126 14 C -0.000001 0.000000 0.000000 -0.000085 0.000001 0.002987 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.000161 0.002590 0.000159 0.000377 0.002413 -0.000038 2 H 0.000047 -0.000052 -0.000054 -0.000002 -0.000016 0.000001 3 H 0.001508 0.000059 0.000293 0.000004 0.000372 -0.000006 4 C -0.044267 -0.041394 -0.089882 0.000062 -0.000689 0.005113 5 H 0.001584 -0.001198 0.000992 0.000362 0.000082 -0.000031 6 C 0.394312 0.385378 0.232312 -0.043749 -0.046427 -0.080226 7 H 0.488976 -0.022510 -0.046473 0.002982 -0.001330 -0.000942 8 H -0.022510 0.494166 -0.046211 -0.001125 0.003235 0.000229 9 C -0.046473 -0.046211 5.458861 0.391464 0.382899 0.266615 10 H 0.002982 -0.001125 0.391464 0.486066 -0.021253 -0.045283 11 H -0.001330 0.003235 0.382899 -0.021253 0.488902 -0.045806 12 C -0.000942 0.000229 0.266615 -0.045283 -0.045806 5.294983 13 H 0.001777 0.000606 -0.032788 0.001743 0.001113 0.398083 14 C 0.000065 0.000128 -0.083816 -0.000142 -0.001346 0.538988 15 H 0.000002 0.000008 -0.001556 0.001599 0.000264 -0.054006 16 H 0.000001 -0.000003 0.002619 0.000062 -0.000057 -0.051103 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000009 -0.000085 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.002126 0.002987 0.000019 -0.000073 7 H 0.001777 0.000065 0.000002 0.000001 8 H 0.000606 0.000128 0.000008 -0.000003 9 C -0.032788 -0.083816 -0.001556 0.002619 10 H 0.001743 -0.000142 0.001599 0.000062 11 H 0.001113 -0.001346 0.000264 -0.000057 12 C 0.398083 0.538988 -0.054006 -0.051103 13 H 0.447490 -0.038923 0.001982 -0.001283 14 C -0.038923 5.214044 0.400188 0.393677 15 H 0.001982 0.400188 0.462935 -0.018990 16 H -0.001283 0.393677 -0.018990 0.465684 Mulliken atomic charges: 1 1 C -0.419984 2 H 0.211272 3 H 0.206854 4 C -0.227294 5 H 0.224491 6 C -0.461912 7 H 0.224433 8 H 0.226094 9 C -0.435433 10 H 0.226832 11 H 0.237643 12 C -0.226569 13 H 0.222316 14 C -0.425765 15 H 0.207555 16 H 0.209467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001858 2 H 0.000000 3 H 0.000000 4 C -0.002802 5 H 0.000000 6 C -0.011384 7 H 0.000000 8 H 0.000000 9 C 0.029042 10 H 0.000000 11 H 0.000000 12 C -0.004253 13 H 0.000000 14 C -0.008744 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= 30.3533 XXXZ= -1.3429 YYYX= -1.2835 YYYZ= -3.6812 ZZZX= 0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955649556D+02 E-N=-9.630751037560D+02 KE= 2.311250022453D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050614040 0.000239832 -0.020507992 2 1 0.005427667 0.001194269 0.002038668 3 1 0.004418472 -0.001190516 0.002863175 4 6 0.053615219 -0.006549246 0.006920534 5 1 -0.004082529 0.001101986 -0.001661896 6 6 -0.006788466 0.012269499 0.030399719 7 1 0.006849693 -0.005737241 -0.002940781 8 1 -0.006907990 -0.005531398 -0.005803598 9 6 0.002546327 -0.020068372 -0.027993779 10 1 -0.005893489 0.006803171 0.002955459 11 1 0.007706854 0.004205532 0.005317744 12 6 -0.029310890 0.052712551 -0.007702731 13 1 0.003128505 -0.003348567 0.001826531 14 6 0.024770259 -0.044410843 0.019533847 15 1 -0.002603172 0.003356522 -0.003057105 16 1 -0.002262418 0.004952820 -0.002187797 ------------------------------------------------------------------- Cartesian Forces: Max 0.053615219 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043109113 RMS 0.008941874 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43514838D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270589 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232818 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R2 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R3 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R5 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R6 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R7 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R10 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R11 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R13 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 A1 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A2 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A3 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A4 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A5 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A6 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A7 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A8 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A9 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A10 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A11 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A12 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A13 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A14 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A15 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A16 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A17 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A18 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A19 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A20 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A21 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A22 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A23 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 0.00000 -0.00059 0.00000 -0.00819 -0.00796 -0.00796 D2 3.14159 -0.00150 0.00000 -0.04261 -0.04284 3.09875 D3 3.14159 -0.00059 0.00000 -0.00811 -0.00789 3.13371 D4 0.00000 -0.00150 0.00000 -0.04253 -0.04276 -0.04276 D5 0.52360 0.00135 0.00000 -0.00173 -0.00192 0.52168 D6 2.61799 -0.00094 0.00000 -0.02827 -0.02854 2.58946 D7 -1.57080 -0.00078 0.00000 -0.02225 -0.02226 -1.59305 D8 -2.61799 0.00044 0.00000 -0.03616 -0.03604 -2.65403 D9 -0.52360 -0.00185 0.00000 -0.06270 -0.06266 -0.58625 D10 1.57080 -0.00169 0.00000 -0.05668 -0.05638 1.51442 D11 -1.04720 0.00087 0.00000 0.01908 0.01927 -1.02793 D12 1.04720 -0.00192 0.00000 -0.01658 -0.01635 1.03084 D13 3.14159 0.00012 0.00000 0.00659 0.00655 -3.13504 D14 3.14159 0.00033 0.00000 0.00824 0.00824 -3.13335 D15 -1.04720 -0.00246 0.00000 -0.02742 -0.02738 -1.07457 D16 1.04720 -0.00042 0.00000 -0.00425 -0.00447 1.04273 D17 1.04720 0.00264 0.00000 0.03861 0.03860 1.08580 D18 3.14159 -0.00016 0.00000 0.00295 0.00298 -3.13861 D19 -1.04720 0.00189 0.00000 0.02612 0.02589 -1.02131 D20 -0.52360 -0.00028 0.00000 -0.04574 -0.04592 -0.56952 D21 2.61799 -0.00010 0.00000 -0.03883 -0.03908 2.57892 D22 -2.61799 -0.00269 0.00000 -0.06835 -0.06823 -2.68622 D23 0.52360 -0.00250 0.00000 -0.06144 -0.06138 0.46221 D24 1.57080 0.00038 0.00000 -0.03455 -0.03440 1.53640 D25 -1.57080 0.00056 0.00000 -0.02765 -0.02756 -1.59835 D26 0.00000 -0.00060 0.00000 -0.01571 -0.01576 -0.01576 D27 3.14159 -0.00054 0.00000 -0.01445 -0.01450 3.12709 D28 3.14159 -0.00041 0.00000 -0.00880 -0.00875 3.13284 D29 0.00000 -0.00036 0.00000 -0.00754 -0.00750 -0.00750 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.190495 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017966 -0.042945 0.022756 2 1 0 -0.032561 -0.015217 1.095088 3 1 0 0.937423 -0.100806 -0.462846 4 6 0 -1.129248 -0.007446 -0.677514 5 1 0 -2.073826 0.043085 -0.169523 6 6 0 -1.154890 0.010047 -2.198917 7 1 0 -0.285403 -0.518463 -2.568923 8 1 0 -2.042205 -0.498861 -2.557528 9 6 0 -1.160579 1.462068 -2.751601 10 1 0 -2.026692 1.989001 -2.372636 11 1 0 -0.271186 1.967884 -2.394321 12 6 0 -1.195432 1.506150 -4.275703 13 1 0 -0.694189 0.710711 -4.794929 14 6 0 -1.789212 2.452998 -4.967201 15 1 0 -2.304021 3.254971 -4.474336 16 1 0 -1.777757 2.451429 -6.040133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072790 0.000000 3 H 1.073278 1.837213 0.000000 4 C 1.313996 2.084443 2.079886 0.000000 5 H 2.066623 2.401959 3.028921 1.073702 0.000000 6 C 2.496244 3.480048 2.721030 1.521720 2.227998 7 H 2.648479 3.707043 2.470891 2.133223 3.044817 8 H 3.311082 4.196926 3.663921 2.146958 2.448932 9 C 3.356737 4.272214 3.476001 2.542103 3.084584 10 H 3.728496 4.474211 4.098849 2.768510 2.939816 11 H 3.154332 4.020648 3.077468 2.754201 3.450230 12 C 4.718355 5.701949 4.655025 3.904141 4.446667 13 H 4.922943 5.971351 4.699751 4.202158 4.872730 14 C 5.853777 6.777113 5.851979 4.989063 5.376467 15 H 6.027116 6.846323 6.153068 5.141917 5.375929 16 H 6.788032 7.748640 6.707625 5.935007 6.352309 6 7 8 9 10 6 C 0.000000 7 H 1.082697 0.000000 8 H 1.083936 1.756948 0.000000 9 C 1.553659 2.172972 2.158743 0.000000 10 H 2.169442 3.059083 2.494771 1.082323 0.000000 11 H 2.156905 2.492510 3.041048 1.083751 1.755766 12 C 2.559884 2.800055 2.772944 1.525138 2.132088 13 H 2.728086 2.575476 2.878572 2.226488 3.045832 14 C 3.746167 4.103992 3.818900 2.507190 2.646404 15 H 4.126447 4.684466 4.223027 2.736746 2.469156 16 H 4.593826 4.805899 4.571944 3.489153 3.704907 11 12 13 14 15 11 H 0.000000 12 C 2.146398 0.000000 13 H 2.742687 1.074041 0.000000 14 C 3.026458 1.314254 2.065022 0.000000 15 H 3.180483 2.080096 3.027804 1.072896 0.000000 16 H 3.974357 2.084674 2.398906 1.072994 1.836942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822864 -0.216382 -0.474944 2 1 0 -3.742171 -0.747170 -0.319967 3 1 0 -2.634974 0.182875 -1.453318 4 6 0 -1.952656 -0.057537 0.496701 5 1 0 -2.165649 -0.459572 1.469242 6 6 0 -0.613274 0.640073 0.309549 7 1 0 -0.713462 1.385129 -0.469610 8 1 0 -0.328618 1.141694 1.227299 9 6 0 0.505883 -0.368531 -0.070007 10 1 0 0.596831 -1.116001 0.707451 11 1 0 0.220575 -0.866562 -0.989290 12 6 0 1.861292 0.305972 -0.254282 13 1 0 1.855165 1.308056 -0.640745 14 6 0 3.009386 -0.270096 0.023730 15 1 0 3.044335 -1.267184 0.418317 16 1 0 3.941367 0.237736 -0.133865 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439013 1.3660814 1.3524875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142264703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689338671 A.U. after 13 cycles Convg = 0.2422D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879765 -0.000579097 0.000955963 2 1 0.002378270 -0.000547219 0.000261664 3 1 0.002375652 -0.000038489 0.002060732 4 6 -0.000231041 0.001859858 -0.006471521 5 1 -0.002196082 0.001174171 -0.000997356 6 6 -0.003288400 0.001660120 0.005328559 7 1 0.000604541 0.000181823 -0.002460816 8 1 0.000579021 -0.001438699 -0.000840433 9 6 -0.000218350 -0.004073844 -0.006508175 10 1 0.000443346 0.001546423 0.002733038 11 1 0.000646722 0.000318206 0.000928758 12 6 0.000000966 -0.001040626 0.006609308 13 1 0.002515161 -0.001473465 0.000622722 14 6 -0.000276529 -0.001584391 -0.000128985 15 1 -0.001489187 0.002076661 -0.002051578 16 1 -0.000964326 0.001958568 -0.000041882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609308 RMS 0.002346353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055088 RMS 0.001811882 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.619641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31355145D-03. Quartic linear search produced a step of 0.05749. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.09908379 RMS(Int)= 0.00429861 Iteration 2 RMS(Cart)= 0.00592148 RMS(Int)= 0.00002267 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 0.00022 0.00030 0.00060 0.00090 2.02818 R2 2.02820 0.00118 0.00036 0.00278 0.00313 2.03133 R3 2.48309 0.00506 -0.00448 0.00588 0.00140 2.48449 R4 2.02900 0.00152 0.00040 0.00353 0.00393 2.03293 R5 2.87563 -0.00419 -0.00199 -0.01290 -0.01488 2.86075 R6 2.04600 0.00124 0.00138 0.00331 0.00469 2.05069 R7 2.04834 0.00048 0.00151 0.00168 0.00319 2.05154 R8 2.93599 -0.00290 0.00148 -0.00781 -0.00632 2.92967 R9 2.04529 0.00136 0.00134 0.00355 0.00489 2.05019 R10 2.04799 0.00099 0.00149 0.00280 0.00429 2.05228 R11 2.88209 -0.00500 -0.00161 -0.01511 -0.01673 2.86536 R12 2.02964 0.00196 0.00044 0.00454 0.00498 2.03463 R13 2.48358 0.00417 -0.00445 0.00453 0.00008 2.48366 R14 2.02748 0.00132 0.00031 0.00307 0.00339 2.03086 R15 2.02767 0.00003 0.00033 0.00020 0.00052 2.02819 A1 2.05529 -0.00360 -0.00225 -0.01919 -0.02145 2.03383 A2 2.11823 0.00128 0.00137 0.00703 0.00839 2.12662 A3 2.10966 0.00231 0.00088 0.01216 0.01303 2.12269 A4 2.08650 0.00039 -0.00045 0.00416 0.00368 2.09018 A5 2.15003 0.00319 0.00320 0.01322 0.01639 2.16642 A6 2.04616 -0.00358 -0.00277 -0.01701 -0.01981 2.02635 A7 1.89920 0.00225 -0.00066 0.01567 0.01499 1.91419 A8 1.91683 0.00064 0.00036 0.00325 0.00360 1.92043 A9 1.94600 -0.00239 0.00203 -0.00692 -0.00488 1.94112 A10 1.89142 -0.00093 -0.00110 -0.00806 -0.00921 1.88221 A11 1.91514 -0.00051 0.00026 -0.00557 -0.00531 1.90983 A12 1.89452 0.00096 -0.00093 0.00142 0.00048 1.89500 A13 1.91068 -0.00026 0.00000 -0.00257 -0.00259 1.90809 A14 1.89222 0.00079 -0.00106 -0.00063 -0.00172 1.89050 A15 1.96339 -0.00234 0.00303 -0.00593 -0.00291 1.96048 A16 1.89027 -0.00107 -0.00117 -0.01017 -0.01138 1.87888 A17 1.89393 0.00223 -0.00096 0.01681 0.01583 1.90977 A18 1.91209 0.00065 0.00008 0.00211 0.00219 1.91428 A19 2.03872 -0.00303 -0.00320 -0.01502 -0.01823 2.02049 A20 2.16150 0.00239 0.00386 0.01038 0.01423 2.17572 A21 2.08295 0.00063 -0.00066 0.00459 0.00392 2.08687 A22 2.11018 0.00258 0.00091 0.01353 0.01444 2.12461 A23 2.11793 0.00091 0.00135 0.00513 0.00648 2.12442 A24 2.05507 -0.00349 -0.00226 -0.01866 -0.02092 2.03415 D1 -0.00796 0.00030 -0.00046 0.00497 0.00448 -0.00349 D2 3.09875 0.00046 -0.00246 0.01745 0.01501 3.11377 D3 3.13371 -0.00006 -0.00045 -0.00533 -0.00582 3.12789 D4 -0.04276 0.00010 -0.00246 0.00715 0.00472 -0.03804 D5 0.52168 -0.00117 -0.00011 -0.11496 -0.11507 0.40661 D6 2.58946 -0.00059 -0.00164 -0.11352 -0.11513 2.47433 D7 -1.59305 -0.00051 -0.00128 -0.11405 -0.11530 -1.70835 D8 -2.65403 -0.00096 -0.00207 -0.10237 -0.10448 -2.75852 D9 -0.58625 -0.00037 -0.00360 -0.10093 -0.10454 -0.69080 D10 1.51442 -0.00029 -0.00324 -0.10146 -0.10471 1.40971 D11 -1.02793 0.00109 0.00111 0.02211 0.02322 -1.00471 D12 1.03084 0.00011 -0.00094 0.00808 0.00716 1.03800 D13 -3.13504 -0.00002 0.00038 0.00649 0.00687 -3.12817 D14 -3.13335 0.00015 0.00047 0.01066 0.01113 -3.12221 D15 -1.07457 -0.00082 -0.00157 -0.00337 -0.00493 -1.07950 D16 1.04273 -0.00096 -0.00026 -0.00495 -0.00521 1.03751 D17 1.08580 0.00101 0.00222 0.02275 0.02495 1.11075 D18 -3.13861 0.00004 0.00017 0.00872 0.00889 -3.12972 D19 -1.02131 -0.00010 0.00149 0.00713 0.00860 -1.01271 D20 -0.56952 -0.00094 -0.00264 -0.13334 -0.13597 -0.70548 D21 2.57892 -0.00080 -0.00225 -0.12538 -0.12765 2.45127 D22 -2.68622 -0.00065 -0.00392 -0.13786 -0.14176 -2.82798 D23 0.46221 -0.00050 -0.00353 -0.12990 -0.13345 0.32877 D24 1.53640 -0.00103 -0.00198 -0.13659 -0.13854 1.39785 D25 -1.59835 -0.00088 -0.00158 -0.12863 -0.13023 -1.72858 D26 -0.01576 -0.00022 -0.00091 -0.00794 -0.00888 -0.02464 D27 3.12709 -0.00028 -0.00083 -0.00982 -0.01068 3.11641 D28 3.13284 -0.00006 -0.00050 0.00028 -0.00019 3.13265 D29 -0.00750 -0.00013 -0.00043 -0.00159 -0.00199 -0.00949 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.370026 0.001800 NO RMS Displacement 0.099467 0.001200 NO Predicted change in Energy=-1.390210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033665 -0.120911 0.037856 2 1 0 -0.059671 -0.095589 1.110511 3 1 0 0.925182 -0.296615 -0.415163 4 6 0 -1.118617 0.042899 -0.686423 5 1 0 -2.065126 0.204432 -0.201308 6 6 0 -1.136006 0.051379 -2.200144 7 1 0 -0.271231 -0.484016 -2.578469 8 1 0 -2.025372 -0.453331 -2.564673 9 6 0 -1.128345 1.499653 -2.753243 10 1 0 -1.982733 2.039276 -2.358447 11 1 0 -0.231215 1.996678 -2.396079 12 6 0 -1.164298 1.537732 -4.268624 13 1 0 -0.558062 0.802509 -4.769782 14 6 0 -1.857588 2.399666 -4.978406 15 1 0 -2.480234 3.142692 -4.514533 16 1 0 -1.830766 2.398153 -6.051340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073269 0.000000 3 H 1.074935 1.827027 0.000000 4 C 1.314738 2.090339 2.089490 0.000000 5 H 2.071203 2.415105 3.039527 1.075783 0.000000 6 C 2.500697 3.484327 2.748774 1.513845 2.209533 7 H 2.652063 3.715401 2.479197 2.139051 3.056618 8 H 3.294018 4.183173 3.653864 2.143891 2.453512 9 C 3.408048 4.314564 3.593073 2.528631 3.011234 10 H 3.769289 4.504385 4.205795 2.743699 2.833141 11 H 3.232220 4.086952 3.243528 2.743658 3.375262 12 C 4.751337 5.729139 4.751833 3.881852 4.374041 13 H 4.923523 5.969322 4.729777 4.191067 4.847668 14 C 5.902787 6.821562 5.986396 4.951923 5.261444 15 H 6.112369 6.927244 6.342755 5.110494 5.235418 16 H 6.830341 7.787659 6.828141 5.902263 6.252216 6 7 8 9 10 6 C 0.000000 7 H 1.085179 0.000000 8 H 1.085626 1.754463 0.000000 9 C 1.550314 2.167979 2.157397 0.000000 10 H 2.166504 3.056902 2.501487 1.084913 0.000000 11 H 2.154350 2.487711 3.041375 1.086022 1.752440 12 C 2.547283 2.782383 2.758483 1.516285 2.137793 13 H 2.738841 2.557199 2.931319 2.208542 3.061669 14 C 3.708621 4.073309 3.740835 2.508619 2.647589 15 H 4.088956 4.667017 4.115852 2.762123 2.472599 16 H 4.563084 4.774921 4.508400 3.489718 3.713401 11 12 13 14 15 11 H 0.000000 12 C 2.141892 0.000000 13 H 2.677188 1.076677 0.000000 14 C 3.078296 1.314295 2.069590 0.000000 15 H 3.295343 2.089989 3.039137 1.074687 0.000000 16 H 4.010072 2.088679 2.410030 1.073270 1.826998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871282 0.070974 -0.439580 2 1 0 -3.787910 -0.476088 -0.551038 3 1 0 -2.771755 0.965823 -1.026798 4 6 0 -1.922653 -0.324562 0.380291 5 1 0 -2.059111 -1.218353 0.963237 6 6 0 -0.597506 0.386886 0.552200 7 1 0 -0.698700 1.425090 0.253022 8 1 0 -0.298450 0.369043 1.595670 9 6 0 0.514706 -0.286881 -0.291894 10 1 0 0.601049 -1.329657 -0.005191 11 1 0 0.216937 -0.255934 -1.335838 12 6 0 1.858446 0.395179 -0.123732 13 1 0 1.835670 1.470912 -0.084821 14 6 0 3.010319 -0.232504 -0.042634 15 1 0 3.072686 -1.305041 -0.069599 16 1 0 3.937402 0.299654 0.053458 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3177906 1.3569785 1.3495411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9074048433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690885336 A.U. after 13 cycles Convg = 0.4803D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001015800 -0.001197181 0.000986116 2 1 0.000422721 0.000054880 0.000044375 3 1 0.000253282 0.000177096 0.000496992 4 6 -0.001284315 -0.000110057 -0.002782826 5 1 -0.000255634 0.001256892 -0.000162418 6 6 -0.000890680 -0.000484486 0.000910682 7 1 -0.000090231 0.000617284 -0.000379635 8 1 0.000695444 -0.000494584 0.000192702 9 6 -0.001352909 0.000097439 -0.001988641 10 1 0.000872283 0.000801245 0.000549839 11 1 0.000149939 -0.000557797 -0.000032519 12 6 0.001703287 -0.001573944 0.003577245 13 1 0.001133820 0.000442302 0.000116073 14 6 -0.001872402 0.000511469 -0.000966149 15 1 -0.000063363 0.000250813 -0.000494625 16 1 -0.000437043 0.000208629 -0.000067211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577245 RMS 0.001030299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002713579 RMS 0.000691149 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.11D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00138 0.00237 0.00238 0.01260 0.01302 Eigenvalues --- 0.02681 0.02681 0.02699 0.02748 0.03977 Eigenvalues --- 0.04102 0.05352 0.05416 0.09003 0.09230 Eigenvalues --- 0.12638 0.12847 0.15896 0.15998 0.15999 Eigenvalues --- 0.16000 0.16005 0.16331 0.20830 0.21999 Eigenvalues --- 0.22048 0.22928 0.27293 0.28533 0.29587 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37347 0.37557 Eigenvalues --- 0.53983 0.611451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15388347D-03. Quartic linear search produced a step of 1.18285. Iteration 1 RMS(Cart)= 0.15910141 RMS(Int)= 0.04189006 Iteration 2 RMS(Cart)= 0.07396525 RMS(Int)= 0.00252101 Iteration 3 RMS(Cart)= 0.00360502 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00003375 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 0.00004 0.00107 -0.00030 0.00077 2.02895 R2 2.03133 -0.00001 0.00371 -0.00262 0.00109 2.03242 R3 2.48449 0.00236 0.00166 0.00118 0.00284 2.48733 R4 2.03293 0.00034 0.00465 -0.00154 0.00311 2.03605 R5 2.86075 -0.00142 -0.01760 0.00243 -0.01517 2.84558 R6 2.05069 -0.00024 0.00555 -0.00398 0.00156 2.05226 R7 2.05154 -0.00040 0.00378 -0.00319 0.00059 2.05213 R8 2.92967 -0.00008 -0.00748 0.00744 -0.00003 2.92963 R9 2.05019 -0.00009 0.00579 -0.00344 0.00235 2.05254 R10 2.05228 -0.00014 0.00507 -0.00294 0.00214 2.05442 R11 2.86536 -0.00218 -0.01979 -0.00036 -0.02015 2.84522 R12 2.03463 0.00028 0.00589 -0.00279 0.00310 2.03773 R13 2.48366 0.00271 0.00009 0.00373 0.00382 2.48748 R14 2.03086 0.00000 0.00400 -0.00287 0.00114 2.03200 R15 2.02819 0.00006 0.00062 0.00020 0.00081 2.02900 A1 2.03383 -0.00065 -0.02538 0.01045 -0.01499 2.01884 A2 2.12662 0.00018 0.00992 -0.00421 0.00564 2.13226 A3 2.12269 0.00047 0.01541 -0.00598 0.00936 2.13206 A4 2.09018 -0.00008 0.00435 -0.00394 0.00029 2.09048 A5 2.16642 0.00088 0.01939 -0.00435 0.01491 2.18133 A6 2.02635 -0.00080 -0.02343 0.00750 -0.01605 2.01029 A7 1.91419 0.00059 0.01773 -0.00521 0.01252 1.92671 A8 1.92043 -0.00004 0.00426 -0.00644 -0.00218 1.91825 A9 1.94112 -0.00060 -0.00578 0.00254 -0.00323 1.93789 A10 1.88221 -0.00021 -0.01089 0.00439 -0.00656 1.87565 A11 1.90983 -0.00008 -0.00628 0.00461 -0.00167 1.90816 A12 1.89500 0.00035 0.00057 0.00029 0.00085 1.89585 A13 1.90809 0.00024 -0.00307 0.00596 0.00287 1.91096 A14 1.89050 0.00040 -0.00203 0.00087 -0.00118 1.88932 A15 1.96048 -0.00122 -0.00344 -0.00321 -0.00666 1.95382 A16 1.87888 -0.00040 -0.01347 0.00399 -0.00951 1.86937 A17 1.90977 0.00075 0.01873 -0.00426 0.01447 1.92423 A18 1.91428 0.00025 0.00259 -0.00296 -0.00039 1.91389 A19 2.02049 -0.00052 -0.02156 0.00834 -0.01329 2.00720 A20 2.17572 0.00047 0.01683 -0.00476 0.01200 2.18772 A21 2.08687 0.00005 0.00464 -0.00320 0.00138 2.08825 A22 2.12461 0.00045 0.01708 -0.00762 0.00945 2.13406 A23 2.12442 0.00022 0.00767 -0.00197 0.00569 2.13011 A24 2.03415 -0.00067 -0.02474 0.00960 -0.01515 2.01901 D1 -0.00349 -0.00001 0.00530 0.00136 0.00668 0.00319 D2 3.11377 -0.00021 0.01776 -0.03918 -0.02144 3.09233 D3 3.12789 0.00028 -0.00688 0.03148 0.02461 -3.13068 D4 -0.03804 0.00008 0.00558 -0.00906 -0.00350 -0.04154 D5 0.40661 -0.00050 -0.13611 -0.08149 -0.21763 0.18898 D6 2.47433 -0.00043 -0.13618 -0.08318 -0.21936 2.25497 D7 -1.70835 -0.00041 -0.13638 -0.08544 -0.22183 -1.93018 D8 -2.75852 -0.00069 -0.12359 -0.12082 -0.24441 -3.00293 D9 -0.69080 -0.00062 -0.12366 -0.12251 -0.24614 -0.93694 D10 1.40971 -0.00059 -0.12385 -0.12477 -0.24861 1.16111 D11 -1.00471 0.00034 0.02747 -0.00248 0.02498 -0.97973 D12 1.03800 0.00022 0.00847 0.00607 0.01454 1.05254 D13 -3.12817 0.00003 0.00813 0.00090 0.00904 -3.11913 D14 -3.12221 0.00004 0.01317 -0.00067 0.01249 -3.10972 D15 -1.07950 -0.00007 -0.00583 0.00787 0.00205 -1.07745 D16 1.03751 -0.00027 -0.00617 0.00270 -0.00344 1.03407 D17 1.11075 0.00014 0.02951 -0.00869 0.02080 1.13155 D18 -3.12972 0.00002 0.01051 -0.00015 0.01036 -3.11936 D19 -1.01271 -0.00017 0.01018 -0.00531 0.00487 -1.00784 D20 -0.70548 -0.00062 -0.16083 -0.15141 -0.31223 -1.01771 D21 2.45127 -0.00076 -0.15099 -0.18065 -0.33163 2.11964 D22 -2.82798 -0.00064 -0.16768 -0.15386 -0.32155 3.13365 D23 0.32877 -0.00078 -0.15785 -0.18311 -0.34096 -0.01219 D24 1.39785 -0.00074 -0.16388 -0.15445 -0.31833 1.07952 D25 -1.72858 -0.00089 -0.15404 -0.18369 -0.33773 -2.06632 D26 -0.02464 0.00016 -0.01050 0.02517 0.01467 -0.00997 D27 3.11641 0.00025 -0.01263 0.03322 0.02059 3.13700 D28 3.13265 0.00001 -0.00023 -0.00521 -0.00545 3.12720 D29 -0.00949 0.00010 -0.00236 0.00284 0.00047 -0.00901 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.765829 0.001800 NO RMS Displacement 0.223679 0.001200 NO Predicted change in Energy=-1.716981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100680 -0.290450 0.049055 2 1 0 -0.131038 -0.238486 1.121041 3 1 0 0.799336 -0.701874 -0.372166 4 6 0 -1.096911 0.129979 -0.701445 5 1 0 -1.977110 0.544967 -0.238960 6 6 0 -1.097636 0.143090 -2.207205 7 1 0 -0.247941 -0.413878 -2.590893 8 1 0 -1.997393 -0.336681 -2.580729 9 6 0 -1.047994 1.594026 -2.751022 10 1 0 -1.878774 2.162522 -2.343160 11 1 0 -0.134176 2.061019 -2.392195 12 6 0 -1.079239 1.632315 -4.255834 13 1 0 -0.280101 1.095950 -4.742107 14 6 0 -1.985961 2.249921 -4.983236 15 1 0 -2.807554 2.785991 -4.542939 16 1 0 -1.954575 2.246198 -6.056472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073675 0.000000 3 H 1.075511 1.819338 0.000000 4 C 1.316240 2.095265 2.096702 0.000000 5 H 2.074093 2.423094 3.046474 1.077431 0.000000 6 C 2.504513 3.486708 2.771252 1.505817 2.192935 7 H 2.646931 3.717914 2.470320 2.141621 3.072620 8 H 3.242748 4.146809 3.582291 2.135496 2.502318 9 C 3.505579 4.380843 3.787182 2.519245 2.876498 10 H 3.860231 4.562906 4.388833 2.727227 2.655902 11 H 3.389724 4.198876 3.547611 2.741243 3.214225 12 C 4.815254 5.771462 4.905136 3.858887 4.257203 13 H 4.990944 6.014935 4.847034 4.234056 4.843733 14 C 5.944049 6.848000 6.142714 4.859866 5.041339 15 H 6.154516 6.956427 6.524585 4.973708 4.923013 16 H 6.866510 7.811250 6.970401 5.821536 6.061199 6 7 8 9 10 6 C 0.000000 7 H 1.086007 0.000000 8 H 1.085938 1.751183 0.000000 9 C 1.550296 2.167350 2.158237 0.000000 10 H 2.169508 3.059220 2.513269 1.086155 0.000000 11 H 2.154281 2.485466 3.042382 1.087154 1.748236 12 C 2.532787 2.765862 2.743343 1.505623 2.139789 13 H 2.828787 2.628372 3.110157 2.191383 3.073805 14 C 3.596416 3.979930 3.530252 2.508537 2.643696 15 H 3.919744 4.538861 3.775938 2.779891 2.467868 16 H 4.469257 4.690292 4.330576 3.489013 3.715028 11 12 13 14 15 11 H 0.000000 12 C 2.133092 0.000000 13 H 2.544551 1.078318 0.000000 14 C 3.190342 1.316319 2.073584 0.000000 15 H 3.506884 2.097730 3.046953 1.075289 0.000000 16 H 4.095738 2.094125 2.419605 1.073701 1.819267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.943583 -0.188630 -0.219605 2 1 0 3.845348 0.332121 -0.481170 3 1 0 2.967791 -1.256076 -0.348828 4 6 0 1.874709 0.439471 0.222532 5 1 0 1.889450 1.511635 0.327902 6 6 0 0.560361 -0.218468 0.549775 7 1 0 0.668826 -1.299037 0.554166 8 1 0 0.234032 0.080396 1.541466 9 6 0 -0.532962 0.183365 -0.473257 10 1 0 -0.621013 1.265530 -0.503254 11 1 0 -0.210539 -0.138735 -1.460271 12 6 0 -1.864613 -0.439003 -0.147275 13 1 0 -1.866119 -1.516509 -0.105453 14 6 0 -2.978379 0.223187 0.084514 15 1 0 -3.021959 1.297444 0.066668 16 1 0 -3.902014 -0.276299 0.308672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0090591 1.3607665 1.3442572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1002730752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692310637 A.U. after 12 cycles Convg = 0.6513D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348963 -0.000348449 0.000565759 2 1 -0.001283410 -0.000321160 -0.000145175 3 1 -0.000884722 0.000256293 -0.000847873 4 6 0.001124634 0.002063701 0.001784407 5 1 0.000278403 -0.000750610 0.000373138 6 6 -0.000287338 -0.002694871 -0.002348890 7 1 -0.000262493 0.000440524 0.000891403 8 1 -0.000028203 0.000450254 -0.000167857 9 6 -0.000638926 0.002909770 0.002608326 10 1 0.000092175 -0.000622094 -0.000938914 11 1 -0.000203127 -0.000872378 -0.000272918 12 6 0.000988078 -0.000687154 -0.002060056 13 1 -0.000456649 0.001078838 -0.000279597 14 6 -0.001561023 -0.000225864 -0.000302955 15 1 0.001105578 0.000053630 0.000978787 16 1 0.000668061 -0.000730432 0.000162414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909770 RMS 0.001117879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001722637 RMS 0.000652527 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.30D-01 RLast= 9.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00237 0.00243 0.01271 0.01412 Eigenvalues --- 0.02681 0.02690 0.02704 0.02828 0.04007 Eigenvalues --- 0.04117 0.05365 0.05456 0.08973 0.09184 Eigenvalues --- 0.12657 0.12856 0.15975 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16941 0.21013 0.21995 Eigenvalues --- 0.22140 0.22846 0.27594 0.28532 0.29724 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37324 0.37619 Eigenvalues --- 0.53992 0.614901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.06645177D-04. Quartic linear search produced a step of 0.07056. Iteration 1 RMS(Cart)= 0.06911845 RMS(Int)= 0.00191127 Iteration 2 RMS(Cart)= 0.00286790 RMS(Int)= 0.00010539 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00010536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 -0.00012 0.00005 -0.00029 -0.00024 2.02871 R2 2.03242 -0.00051 0.00008 -0.00115 -0.00108 2.03134 R3 2.48733 -0.00073 0.00020 -0.00110 -0.00090 2.48644 R4 2.03605 -0.00036 0.00022 -0.00071 -0.00049 2.03556 R5 2.84558 0.00172 -0.00107 0.00525 0.00418 2.84977 R6 2.05226 -0.00075 0.00011 -0.00173 -0.00162 2.05064 R7 2.05213 -0.00012 0.00004 -0.00011 -0.00007 2.05206 R8 2.92963 0.00088 0.00000 0.00256 0.00256 2.93219 R9 2.05254 -0.00075 0.00017 -0.00173 -0.00157 2.05097 R10 2.05442 -0.00064 0.00015 -0.00148 -0.00133 2.05310 R11 2.84522 0.00147 -0.00142 0.00426 0.00284 2.84806 R12 2.03773 -0.00075 0.00022 -0.00170 -0.00148 2.03624 R13 2.48748 -0.00103 0.00027 -0.00182 -0.00155 2.48593 R14 2.03200 -0.00042 0.00008 -0.00088 -0.00080 2.03120 R15 2.02900 -0.00014 0.00006 -0.00037 -0.00032 2.02869 A1 2.01884 0.00148 -0.00106 0.00796 0.00678 2.02562 A2 2.13226 -0.00064 0.00040 -0.00343 -0.00316 2.12911 A3 2.13206 -0.00084 0.00066 -0.00434 -0.00380 2.12826 A4 2.09048 -0.00033 0.00002 -0.00116 -0.00162 2.08885 A5 2.18133 -0.00050 0.00105 -0.00064 -0.00007 2.18126 A6 2.01029 0.00086 -0.00113 0.00437 0.00275 2.01305 A7 1.92671 -0.00074 0.00088 -0.00611 -0.00523 1.92148 A8 1.91825 0.00030 -0.00015 0.00454 0.00439 1.92263 A9 1.93789 0.00054 -0.00023 0.00147 0.00124 1.93913 A10 1.87565 0.00030 -0.00046 0.00276 0.00230 1.87795 A11 1.90816 0.00022 -0.00012 0.00060 0.00048 1.90864 A12 1.89585 -0.00061 0.00006 -0.00318 -0.00313 1.89273 A13 1.91096 0.00022 0.00020 -0.00105 -0.00086 1.91010 A14 1.88932 0.00000 -0.00008 0.00024 0.00016 1.88947 A15 1.95382 -0.00071 -0.00047 -0.00545 -0.00594 1.94789 A16 1.86937 0.00032 -0.00067 0.00709 0.00642 1.87579 A17 1.92423 -0.00014 0.00102 -0.00329 -0.00229 1.92195 A18 1.91389 0.00036 -0.00003 0.00310 0.00307 1.91696 A19 2.00720 0.00141 -0.00094 0.00652 0.00558 2.01278 A20 2.18772 -0.00141 0.00085 -0.00564 -0.00480 2.18292 A21 2.08825 -0.00001 0.00010 -0.00090 -0.00082 2.08744 A22 2.13406 -0.00104 0.00067 -0.00554 -0.00490 2.12917 A23 2.13011 -0.00046 0.00040 -0.00248 -0.00211 2.12800 A24 2.01901 0.00150 -0.00107 0.00808 0.00699 2.02599 D1 0.00319 0.00030 0.00047 -0.00392 -0.00341 -0.00022 D2 3.09233 0.00109 -0.00151 0.05826 0.05670 -3.13416 D3 -3.13068 -0.00048 0.00174 -0.03506 -0.03328 3.11923 D4 -0.04154 0.00031 -0.00025 0.02712 0.02683 -0.01471 D5 0.18898 -0.00044 -0.01536 -0.06547 -0.08085 0.10813 D6 2.25497 -0.00034 -0.01548 -0.06301 -0.07853 2.17644 D7 -1.93018 -0.00057 -0.01565 -0.06307 -0.07875 -2.00893 D8 -3.00293 0.00029 -0.01725 -0.00597 -0.02318 -3.02611 D9 -0.93694 0.00039 -0.01737 -0.00352 -0.02086 -0.95780 D10 1.16111 0.00016 -0.01754 -0.00357 -0.02108 1.14002 D11 -0.97973 -0.00064 0.00176 -0.02843 -0.02666 -1.00639 D12 1.05254 -0.00014 0.00103 -0.02041 -0.01939 1.03315 D13 -3.11913 -0.00014 0.00064 -0.01981 -0.01917 -3.13830 D14 -3.10972 -0.00020 0.00088 -0.02212 -0.02123 -3.13095 D15 -1.07745 0.00030 0.00014 -0.01410 -0.01396 -1.09141 D16 1.03407 0.00030 -0.00024 -0.01350 -0.01374 1.02033 D17 1.13155 -0.00033 0.00147 -0.02395 -0.02248 1.10907 D18 -3.11936 0.00017 0.00073 -0.01594 -0.01521 -3.13457 D19 -1.00784 0.00017 0.00034 -0.01533 -0.01499 -1.02284 D20 -1.01771 -0.00018 -0.02203 -0.07189 -0.09391 -1.11163 D21 2.11964 -0.00026 -0.02340 -0.07685 -0.10024 2.01939 D22 3.13365 0.00013 -0.02269 -0.06446 -0.08716 3.04649 D23 -0.01219 0.00004 -0.02406 -0.06942 -0.09349 -0.10568 D24 1.07952 -0.00040 -0.02246 -0.07303 -0.09550 0.98402 D25 -2.06632 -0.00049 -0.02383 -0.07799 -0.10183 -2.16815 D26 -0.00997 0.00062 0.00104 0.02372 0.02475 0.01478 D27 3.13700 0.00025 0.00145 0.00926 0.01071 -3.13547 D28 3.12720 0.00053 -0.00038 0.01856 0.01818 -3.13780 D29 -0.00901 0.00016 0.00003 0.00410 0.00414 -0.00487 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.230299 0.001800 NO RMS Displacement 0.069160 0.001200 NO Predicted change in Energy=-2.328448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114018 -0.336717 0.044633 2 1 0 -0.154161 -0.325599 1.117374 3 1 0 0.749409 -0.806197 -0.390775 4 6 0 -1.076388 0.172386 -0.694214 5 1 0 -1.935409 0.616187 -0.219423 6 6 0 -1.093977 0.185025 -2.202090 7 1 0 -0.253504 -0.381622 -2.589473 8 1 0 -2.002526 -0.282525 -2.569677 9 6 0 -1.032269 1.635632 -2.749401 10 1 0 -1.866356 2.206618 -2.354175 11 1 0 -0.118874 2.098079 -2.385768 12 6 0 -1.053837 1.661661 -4.256149 13 1 0 -0.209356 1.196433 -4.737285 14 6 0 -2.010910 2.187797 -4.989446 15 1 0 -2.868452 2.664122 -4.550047 16 1 0 -1.977118 2.173328 -6.062350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073549 0.000000 3 H 1.074941 1.822615 0.000000 4 C 1.315765 2.092927 2.093618 0.000000 5 H 2.072490 2.418022 3.043154 1.077173 0.000000 6 C 2.506052 3.487525 2.767933 1.508031 2.196560 7 H 2.638179 3.708601 2.453645 2.139175 3.072713 8 H 3.225526 4.124640 3.548943 2.140569 2.517118 9 C 3.541182 4.423737 3.834061 2.523257 2.873276 10 H 3.910693 4.625515 4.446822 2.741828 2.662969 11 H 3.440219 4.259984 3.628875 2.736144 3.191998 12 C 4.834615 5.799429 4.927793 3.860807 4.262082 13 H 5.022586 6.049517 4.880769 4.259910 4.871038 14 C 5.942501 6.859878 6.142568 4.835724 5.022825 15 H 6.140279 6.958841 6.513953 4.928254 4.880462 16 H 6.860518 7.817688 6.962636 5.799307 6.047001 6 7 8 9 10 6 C 0.000000 7 H 1.085150 0.000000 8 H 1.085903 1.751940 0.000000 9 C 1.551650 2.168263 2.157087 0.000000 10 H 2.169456 3.058700 2.502163 1.085326 0.000000 11 H 2.155073 2.491693 3.041257 1.086451 1.751135 12 C 2.530065 2.755603 2.743002 1.507127 2.138848 13 H 2.869271 2.665577 3.178255 2.195851 3.073327 14 C 3.552635 3.930681 3.458011 2.506078 2.639300 15 H 3.848063 4.467478 3.654370 2.769781 2.456697 16 H 4.431129 4.643220 4.269734 3.486759 3.709979 11 12 13 14 15 11 H 0.000000 12 C 2.136104 0.000000 13 H 2.520076 1.077533 0.000000 14 C 3.219781 1.315496 2.071710 0.000000 15 H 3.544670 2.093832 3.043019 1.074865 0.000000 16 H 4.120193 2.092036 2.415597 1.073534 1.822749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958123 -0.211563 -0.155866 2 1 0 3.877098 0.288444 -0.396667 3 1 0 2.985592 -1.285953 -0.176629 4 6 0 1.868722 0.450741 0.169398 5 1 0 1.887687 1.527355 0.198459 6 6 0 0.547356 -0.181395 0.527938 7 1 0 0.653363 -1.259835 0.585212 8 1 0 0.217191 0.168222 1.501563 9 6 0 -0.543506 0.173390 -0.516937 10 1 0 -0.643075 1.252110 -0.583132 11 1 0 -0.213431 -0.183999 -1.488379 12 6 0 -1.870634 -0.449223 -0.166913 13 1 0 -1.889236 -1.526593 -0.169326 14 6 0 -2.961351 0.218825 0.140624 15 1 0 -2.986936 1.293329 0.151700 16 1 0 -3.880506 -0.277734 0.387725 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0170864 1.3618727 1.3444253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954200184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692476264 A.U. after 11 cycles Convg = 0.4128D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426911 -0.001389522 0.000344434 2 1 -0.000020679 0.000849907 -0.000110685 3 1 0.000023185 0.000677321 -0.000304166 4 6 -0.001989058 -0.002195504 0.000341222 5 1 0.000648268 0.000792757 0.000129529 6 6 0.000977220 0.000374052 -0.000760593 7 1 -0.000051154 0.000104514 0.000283933 8 1 -0.000007670 0.000208562 0.000579888 9 6 0.000025830 0.001385975 0.000881905 10 1 -0.000023084 -0.000334641 -0.000398506 11 1 -0.000304678 -0.000327026 -0.000200315 12 6 0.001302766 -0.000463414 -0.000659950 13 1 -0.000366349 0.000054407 0.000008028 14 6 -0.000981998 0.000865515 -0.000568231 15 1 0.000194634 -0.000221221 0.000348691 16 1 0.000145855 -0.000381684 0.000084818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195504 RMS 0.000703245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242380 RMS 0.000389382 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.11D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.00238 0.00243 0.01261 0.01739 Eigenvalues --- 0.02608 0.02682 0.02707 0.03666 0.04003 Eigenvalues --- 0.04295 0.05286 0.05391 0.08978 0.09180 Eigenvalues --- 0.12651 0.12803 0.15000 0.15989 0.16000 Eigenvalues --- 0.16004 0.16006 0.16088 0.20585 0.21634 Eigenvalues --- 0.22045 0.23063 0.27189 0.28559 0.29389 Eigenvalues --- 0.36981 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37295 0.37428 Eigenvalues --- 0.54051 0.615211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06806648D-04. Quartic linear search produced a step of -0.18080. Iteration 1 RMS(Cart)= 0.01313488 RMS(Int)= 0.00010740 Iteration 2 RMS(Cart)= 0.00017549 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 -0.00010 0.00004 -0.00036 -0.00032 2.02839 R2 2.03134 -0.00015 0.00019 -0.00062 -0.00042 2.03092 R3 2.48644 0.00022 0.00016 0.00082 0.00098 2.48741 R4 2.03556 -0.00013 0.00009 -0.00044 -0.00035 2.03521 R5 2.84977 0.00040 -0.00076 0.00324 0.00248 2.85224 R6 2.05064 -0.00020 0.00029 -0.00103 -0.00074 2.04990 R7 2.05206 -0.00028 0.00001 -0.00063 -0.00062 2.05144 R8 2.93219 0.00072 -0.00046 0.00205 0.00159 2.93378 R9 2.05097 -0.00030 0.00028 -0.00130 -0.00101 2.04995 R10 2.05310 -0.00046 0.00024 -0.00163 -0.00139 2.05171 R11 2.84806 0.00078 -0.00051 0.00395 0.00344 2.85150 R12 2.03624 -0.00031 0.00027 -0.00115 -0.00089 2.03536 R13 2.48593 0.00065 0.00028 0.00088 0.00116 2.48708 R14 2.03120 -0.00011 0.00014 -0.00036 -0.00022 2.03098 R15 2.02869 -0.00008 0.00006 -0.00040 -0.00035 2.02834 A1 2.02562 0.00055 -0.00123 0.00533 0.00405 2.02968 A2 2.12911 -0.00029 0.00057 -0.00262 -0.00210 2.12701 A3 2.12826 -0.00025 0.00069 -0.00240 -0.00176 2.12650 A4 2.08885 0.00005 0.00029 -0.00053 -0.00026 2.08860 A5 2.18126 -0.00050 0.00001 -0.00225 -0.00225 2.17902 A6 2.01305 0.00046 -0.00050 0.00288 0.00237 2.01542 A7 1.92148 -0.00045 0.00095 -0.00296 -0.00202 1.91946 A8 1.92263 -0.00067 -0.00079 -0.00216 -0.00296 1.91968 A9 1.93913 0.00124 -0.00022 0.00438 0.00416 1.94329 A10 1.87795 0.00032 -0.00042 0.00225 0.00183 1.87978 A11 1.90864 -0.00022 -0.00009 0.00061 0.00053 1.90917 A12 1.89273 -0.00025 0.00057 -0.00217 -0.00160 1.89113 A13 1.91010 0.00007 0.00016 -0.00170 -0.00156 1.90854 A14 1.88947 0.00007 -0.00003 0.00108 0.00105 1.89052 A15 1.94789 -0.00032 0.00107 -0.00478 -0.00371 1.94418 A16 1.87579 0.00012 -0.00116 0.00527 0.00411 1.87990 A17 1.92195 -0.00007 0.00041 -0.00230 -0.00190 1.92005 A18 1.91696 0.00015 -0.00056 0.00287 0.00232 1.91928 A19 2.01278 0.00051 -0.00101 0.00438 0.00336 2.01614 A20 2.18292 -0.00071 0.00087 -0.00515 -0.00429 2.17863 A21 2.08744 0.00021 0.00015 0.00068 0.00082 2.08826 A22 2.12917 -0.00037 0.00089 -0.00345 -0.00257 2.12660 A23 2.12800 -0.00013 0.00038 -0.00169 -0.00131 2.12668 A24 2.02599 0.00050 -0.00126 0.00516 0.00390 2.02990 D1 -0.00022 -0.00025 0.00062 0.00352 0.00412 0.00390 D2 -3.13416 -0.00102 -0.01025 -0.01325 -0.02348 3.12555 D3 3.11923 0.00090 0.00602 0.02152 0.02752 -3.13644 D4 -0.01471 0.00014 -0.00485 0.00475 -0.00008 -0.01479 D5 0.10813 0.00052 0.01462 -0.01306 0.00156 0.10969 D6 2.17644 0.00023 0.01420 -0.01345 0.00076 2.17720 D7 -2.00893 0.00028 0.01424 -0.01475 -0.00050 -2.00942 D8 -3.02611 -0.00021 0.00419 -0.02917 -0.02499 -3.05110 D9 -0.95780 -0.00051 0.00377 -0.02956 -0.02579 -0.98359 D10 1.14002 -0.00045 0.00381 -0.03085 -0.02705 1.11297 D11 -1.00639 -0.00007 0.00482 -0.01676 -0.01194 -1.01833 D12 1.03315 0.00016 0.00351 -0.01080 -0.00729 1.02586 D13 -3.13830 0.00019 0.00347 -0.00949 -0.00603 3.13886 D14 -3.13095 -0.00017 0.00384 -0.01632 -0.01248 3.13975 D15 -1.09141 0.00006 0.00252 -0.01036 -0.00783 -1.09924 D16 1.02033 0.00009 0.00248 -0.00905 -0.00657 1.01376 D17 1.10907 -0.00029 0.00407 -0.01813 -0.01406 1.09501 D18 -3.13457 -0.00006 0.00275 -0.01216 -0.00941 3.13920 D19 -1.02284 -0.00004 0.00271 -0.01086 -0.00815 -1.03099 D20 -1.11163 0.00002 0.01698 -0.02783 -0.01085 -1.12248 D21 2.01939 -0.00014 0.01812 -0.03761 -0.01948 1.99991 D22 3.04649 0.00020 0.01576 -0.02085 -0.00509 3.04140 D23 -0.10568 0.00003 0.01690 -0.03062 -0.01372 -0.11940 D24 0.98402 0.00000 0.01727 -0.02765 -0.01039 0.97364 D25 -2.16815 -0.00017 0.01841 -0.03743 -0.01902 -2.18717 D26 0.01478 0.00000 -0.00447 0.01107 0.00659 0.02137 D27 -3.13547 0.00031 -0.00194 0.01321 0.01128 -3.12420 D28 -3.13780 -0.00017 -0.00329 0.00092 -0.00236 -3.14016 D29 -0.00487 0.00014 -0.00075 0.00307 0.00232 -0.00255 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.041580 0.001800 NO RMS Displacement 0.013189 0.001200 NO Predicted change in Energy=-6.253925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117897 -0.350635 0.039951 2 1 0 -0.147981 -0.328099 1.112672 3 1 0 0.742195 -0.819223 -0.402416 4 6 0 -1.080157 0.167985 -0.693322 5 1 0 -1.924301 0.633584 -0.213178 6 6 0 -1.097404 0.191267 -2.202387 7 1 0 -0.259413 -0.377182 -2.591405 8 1 0 -2.008548 -0.270207 -2.570261 9 6 0 -1.031335 1.644026 -2.745847 10 1 0 -1.870602 2.211428 -2.357965 11 1 0 -0.121132 2.105806 -2.375615 12 6 0 -1.044675 1.668451 -4.254538 13 1 0 -0.194632 1.212259 -4.733479 14 6 0 -2.010414 2.177683 -4.989503 15 1 0 -2.873670 2.642119 -4.548847 16 1 0 -1.977781 2.155347 -6.062125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074718 1.824583 0.000000 4 C 1.316283 2.092048 2.092886 0.000000 5 H 2.072645 2.416201 3.042475 1.076986 0.000000 6 C 2.506226 3.487228 2.764979 1.509342 2.199171 7 H 2.635292 3.706078 2.447508 2.138585 3.073998 8 H 3.224009 4.126627 3.545075 2.139350 2.525821 9 C 3.545943 4.422416 3.834667 2.528624 2.869285 10 H 3.922518 4.632703 4.453731 2.751636 2.663191 11 H 3.445152 4.253558 3.632443 2.739524 3.177261 12 C 4.835107 5.796310 4.921409 3.864572 4.263482 13 H 5.023362 6.045855 4.874698 4.265857 4.874396 14 C 5.938806 6.854497 6.131856 4.833366 5.020452 15 H 6.132530 6.950134 6.499865 4.919664 4.871708 16 H 6.853791 7.809826 6.948283 5.794772 6.043906 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 H 1.085574 1.752531 0.000000 9 C 1.552489 2.169101 2.156400 0.000000 10 H 2.168661 3.057994 2.494516 1.084789 0.000000 11 H 2.156056 2.496181 3.040668 1.085718 1.752744 12 C 2.529067 2.750866 2.743034 1.508948 2.138684 13 H 2.874692 2.668146 3.188653 2.199358 3.074131 14 C 3.542238 3.917169 3.441642 2.505469 2.635465 15 H 3.829839 4.447707 3.625587 2.764271 2.447775 16 H 4.419305 4.627352 4.251749 3.486389 3.706135 11 12 13 14 15 11 H 0.000000 12 C 2.138823 0.000000 13 H 2.522569 1.077064 0.000000 14 C 3.225983 1.316109 2.072354 0.000000 15 H 3.547821 2.092814 3.042339 1.074751 0.000000 16 H 4.127949 2.091680 2.415436 1.073351 1.824712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958492 0.218897 0.144026 2 1 0 3.874779 -0.275800 0.404481 3 1 0 2.978228 1.293391 0.153604 4 6 0 1.870520 -0.452870 -0.168456 5 1 0 1.888669 -1.529686 -0.162230 6 6 0 0.543714 0.171998 -0.525167 7 1 0 0.648081 1.249533 -0.593915 8 1 0 0.211371 -0.189902 -1.493179 9 6 0 -0.544795 -0.174303 0.526235 10 1 0 -0.649993 -1.251902 0.593162 11 1 0 -0.210752 0.185706 1.494529 12 6 0 -1.870859 0.452999 0.172724 13 1 0 -1.890671 1.529870 0.177543 14 6 0 -2.957037 -0.216708 -0.149536 15 1 0 -2.977196 -1.291165 -0.164591 16 1 0 -3.872729 0.279875 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9291724 1.3629133 1.3455997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0689178030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692532768 A.U. after 12 cycles Convg = 0.6214D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122586 0.000360744 -0.000177295 2 1 -0.000052245 -0.000026070 -0.000003497 3 1 -0.000168665 -0.000179616 -0.000015088 4 6 0.000056743 0.000015336 -0.000105563 5 1 -0.000071604 -0.000183672 0.000002204 6 6 0.000167351 -0.000170461 0.000118958 7 1 -0.000000995 -0.000072123 0.000060383 8 1 -0.000020992 0.000005899 0.000053690 9 6 0.000143191 0.000290568 0.000127357 10 1 0.000014433 0.000088721 -0.000119592 11 1 -0.000085905 -0.000001704 -0.000052864 12 6 -0.000018110 -0.000206950 0.000033216 13 1 -0.000059572 0.000007260 0.000095954 14 6 -0.000072632 0.000124015 0.000011309 15 1 0.000035858 -0.000107387 -0.000003769 16 1 0.000010558 0.000055442 -0.000025402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360744 RMS 0.000114206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300275 RMS 0.000086764 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.03D-01 RLast= 7.59D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.00241 0.00243 0.01266 0.01737 Eigenvalues --- 0.02675 0.02696 0.02796 0.03865 0.03997 Eigenvalues --- 0.04342 0.05203 0.05383 0.08984 0.09140 Eigenvalues --- 0.12646 0.12689 0.14438 0.15987 0.16000 Eigenvalues --- 0.16003 0.16024 0.16072 0.20228 0.21415 Eigenvalues --- 0.22049 0.23210 0.27638 0.28601 0.29110 Eigenvalues --- 0.36801 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37291 0.37410 Eigenvalues --- 0.54016 0.615171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93626888D-06. Quartic linear search produced a step of -0.08325. Iteration 1 RMS(Cart)= 0.00314885 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00003 -0.00005 -0.00003 2.02837 R2 2.03092 -0.00005 0.00004 -0.00018 -0.00014 2.03078 R3 2.48741 -0.00024 -0.00008 -0.00021 -0.00029 2.48712 R4 2.03521 -0.00002 0.00003 -0.00012 -0.00009 2.03512 R5 2.85224 -0.00030 -0.00021 -0.00059 -0.00080 2.85145 R6 2.04990 0.00002 0.00006 -0.00007 -0.00001 2.04989 R7 2.05144 0.00000 0.00005 -0.00013 -0.00007 2.05136 R8 2.93378 0.00021 -0.00013 0.00084 0.00071 2.93449 R9 2.04995 -0.00001 0.00008 -0.00017 -0.00008 2.04987 R10 2.05171 -0.00009 0.00012 -0.00042 -0.00031 2.05140 R11 2.85150 -0.00011 -0.00029 0.00018 -0.00010 2.85140 R12 2.03536 -0.00009 0.00007 -0.00035 -0.00027 2.03508 R13 2.48708 0.00006 -0.00010 0.00034 0.00024 2.48732 R14 2.03098 -0.00008 0.00002 -0.00022 -0.00020 2.03078 R15 2.02834 0.00002 0.00003 0.00001 0.00004 2.02838 A1 2.02968 0.00005 -0.00034 0.00083 0.00050 2.03017 A2 2.12701 -0.00002 0.00017 -0.00040 -0.00022 2.12679 A3 2.12650 -0.00003 0.00015 -0.00043 -0.00029 2.12621 A4 2.08860 0.00006 0.00002 0.00021 0.00024 2.08884 A5 2.17902 -0.00014 0.00019 -0.00102 -0.00082 2.17819 A6 2.01542 0.00008 -0.00020 0.00078 0.00060 2.01601 A7 1.91946 -0.00005 0.00017 -0.00052 -0.00035 1.91912 A8 1.91968 -0.00005 0.00025 -0.00121 -0.00096 1.91871 A9 1.94329 0.00003 -0.00035 0.00067 0.00032 1.94361 A10 1.87978 0.00001 -0.00015 0.00035 0.00020 1.87998 A11 1.90917 0.00006 -0.00004 0.00082 0.00078 1.90995 A12 1.89113 0.00001 0.00013 -0.00011 0.00002 1.89115 A13 1.90854 0.00017 0.00013 0.00086 0.00099 1.90953 A14 1.89052 0.00007 -0.00009 0.00078 0.00070 1.89122 A15 1.94418 -0.00019 0.00031 -0.00125 -0.00094 1.94324 A16 1.87990 -0.00004 -0.00034 0.00053 0.00019 1.88009 A17 1.92005 -0.00006 0.00016 -0.00126 -0.00110 1.91895 A18 1.91928 0.00006 -0.00019 0.00042 0.00023 1.91951 A19 2.01614 -0.00004 -0.00028 0.00025 -0.00003 2.01610 A20 2.17863 -0.00005 0.00036 -0.00082 -0.00046 2.17818 A21 2.08826 0.00009 -0.00007 0.00059 0.00052 2.08878 A22 2.12660 -0.00005 0.00021 -0.00063 -0.00042 2.12618 A23 2.12668 0.00004 0.00011 0.00006 0.00017 2.12685 A24 2.02990 0.00001 -0.00032 0.00058 0.00025 2.03015 D1 0.00390 0.00001 -0.00034 0.00007 -0.00027 0.00363 D2 3.12555 0.00007 0.00195 -0.00126 0.00070 3.12624 D3 -3.13644 -0.00023 -0.00229 -0.00427 -0.00656 3.14019 D4 -0.01479 -0.00018 0.00001 -0.00559 -0.00559 -0.02038 D5 0.10969 0.00003 -0.00013 0.00657 0.00644 0.11613 D6 2.17720 -0.00003 -0.00006 0.00595 0.00588 2.18309 D7 -2.00942 -0.00003 0.00004 0.00544 0.00548 -2.00394 D8 -3.05110 0.00008 0.00208 0.00529 0.00737 -3.04373 D9 -0.98359 0.00003 0.00215 0.00467 0.00682 -0.97677 D10 1.11297 0.00002 0.00225 0.00416 0.00641 1.11938 D11 -1.01833 -0.00004 0.00099 0.00122 0.00222 -1.01611 D12 1.02586 0.00005 0.00061 0.00278 0.00339 1.02924 D13 3.13886 0.00005 0.00050 0.00304 0.00354 -3.14078 D14 3.13975 -0.00003 0.00104 0.00088 0.00192 -3.14152 D15 -1.09924 0.00005 0.00065 0.00243 0.00308 -1.09616 D16 1.01376 0.00005 0.00055 0.00269 0.00324 1.01700 D17 1.09501 -0.00008 0.00117 0.00007 0.00124 1.09625 D18 3.13920 0.00001 0.00078 0.00162 0.00240 -3.14158 D19 -1.03099 0.00001 0.00068 0.00188 0.00256 -1.02842 D20 -1.12248 0.00000 0.00090 -0.00143 -0.00052 -1.12300 D21 1.99991 0.00003 0.00162 -0.00041 0.00121 2.00112 D22 3.04140 -0.00005 0.00042 -0.00083 -0.00040 3.04100 D23 -0.11940 -0.00002 0.00114 0.00019 0.00133 -0.11807 D24 0.97364 0.00000 0.00086 -0.00097 -0.00011 0.97353 D25 -2.18717 0.00003 0.00158 0.00005 0.00163 -2.18554 D26 0.02137 -0.00008 -0.00055 -0.00297 -0.00351 0.01786 D27 -3.12420 -0.00006 -0.00094 -0.00129 -0.00223 -3.12643 D28 -3.14016 -0.00005 0.00020 -0.00191 -0.00172 3.14130 D29 -0.00255 -0.00003 -0.00019 -0.00024 -0.00043 -0.00298 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.012184 0.001800 NO RMS Displacement 0.003150 0.001200 NO Predicted change in Energy=-2.940455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117791 -0.347121 0.039841 2 1 0 -0.149620 -0.325993 1.112526 3 1 0 0.742578 -0.815338 -0.402193 4 6 0 -1.081832 0.167021 -0.693969 5 1 0 -1.929364 0.627136 -0.214614 6 6 0 -1.096518 0.190760 -2.202632 7 1 0 -0.258504 -0.378734 -2.590060 8 1 0 -2.007655 -0.270097 -2.571180 9 6 0 -1.029046 1.643839 -2.746138 10 1 0 -1.867155 2.212984 -2.358426 11 1 0 -0.117906 2.104762 -2.377628 12 6 0 -1.044896 1.667067 -4.254770 13 1 0 -0.196233 1.209665 -4.734675 14 6 0 -2.010867 2.178575 -4.988074 15 1 0 -2.873167 2.642706 -4.545488 16 1 0 -1.979769 2.157377 -6.060786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073365 0.000000 3 H 1.074643 1.824788 0.000000 4 C 1.316128 2.091771 2.092519 0.000000 5 H 2.072612 2.416039 3.042235 1.076939 0.000000 6 C 2.505176 3.486247 2.763347 1.508921 2.199152 7 H 2.633853 3.704562 2.445312 2.137962 3.073482 8 H 3.224120 4.126149 3.544795 2.138256 2.522808 9 C 3.543443 4.420737 3.831485 2.528869 2.872781 10 H 3.919962 4.630749 4.450651 2.751930 2.667342 11 H 3.443238 4.253322 3.629017 2.742026 3.184869 12 C 4.833235 5.794969 4.919324 3.864040 4.264575 13 H 5.022523 6.045674 4.873643 4.265993 4.875862 14 C 5.936565 6.852329 6.129868 4.832059 5.019913 15 H 6.128328 6.945790 6.496043 4.916513 4.869266 16 H 6.852527 7.808519 6.947509 5.794008 6.043335 6 7 8 9 10 6 C 0.000000 7 H 1.084754 0.000000 8 H 1.085535 1.752623 0.000000 9 C 1.552865 2.169999 2.156718 0.000000 10 H 2.169687 3.059153 2.496136 1.084746 0.000000 11 H 2.156782 2.496527 3.041146 1.085554 1.752699 12 C 2.528521 2.752267 2.741164 1.508893 2.137815 13 H 2.874008 2.669505 3.186165 2.199173 3.073302 14 C 3.542052 3.919321 3.440549 2.505233 2.633796 15 H 3.828511 4.448512 3.623730 2.763363 2.445396 16 H 4.419623 4.630394 4.250971 3.486328 3.704489 11 12 13 14 15 11 H 0.000000 12 C 2.138820 0.000000 13 H 2.522500 1.076919 0.000000 14 C 3.225396 1.316236 2.072654 0.000000 15 H 3.546895 2.092597 3.042265 1.074644 0.000000 16 H 4.127343 2.091910 2.416140 1.073372 1.824783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956932 -0.218335 0.145638 2 1 0 -3.873467 0.276077 0.405701 3 1 0 -2.976742 -1.292777 0.151867 4 6 0 -1.870071 0.453923 -0.169001 5 1 0 -1.889245 1.530685 -0.165322 6 6 0 -0.543918 -0.171169 -0.525960 7 1 0 -0.650001 -1.248248 -0.599031 8 1 0 -0.210684 0.194232 -1.492306 9 6 0 0.544322 0.170462 0.527801 10 1 0 0.650030 1.247587 0.600612 11 1 0 0.211150 -0.194929 1.494193 12 6 0 1.870498 -0.453913 0.169791 13 1 0 1.891064 -1.530635 0.168758 14 6 0 2.956225 0.218954 -0.147892 15 1 0 2.974231 1.293397 -0.158301 16 1 0 3.872924 -0.274921 -0.408428 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9107323 1.3636882 1.3464164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903341618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692534967 A.U. after 13 cycles Convg = 0.7750D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086927 -0.000112182 0.000037482 2 1 0.000034831 0.000003910 0.000012375 3 1 0.000042494 0.000063534 0.000010100 4 6 0.000080790 0.000092464 -0.000035600 5 1 0.000005545 0.000004690 -0.000003641 6 6 -0.000070785 -0.000068357 0.000127052 7 1 0.000005096 0.000034834 -0.000035504 8 1 -0.000013977 0.000025123 -0.000083198 9 6 -0.000036730 -0.000069582 -0.000055636 10 1 0.000003035 -0.000005864 0.000042611 11 1 -0.000000530 -0.000015341 0.000004010 12 6 -0.000043812 0.000129508 -0.000063018 13 1 0.000006779 -0.000003635 -0.000001042 14 6 0.000079090 -0.000123620 0.000054947 15 1 0.000014280 0.000042465 -0.000008484 16 1 -0.000019179 0.000002054 -0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129508 RMS 0.000054484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109706 RMS 0.000029786 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 7.48D-01 RLast= 2.06D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00227 0.00244 0.01277 0.01745 Eigenvalues --- 0.02673 0.02687 0.03027 0.04000 0.04279 Eigenvalues --- 0.04465 0.05236 0.05387 0.08950 0.09795 Eigenvalues --- 0.12628 0.12753 0.14703 0.15930 0.15990 Eigenvalues --- 0.16000 0.16012 0.16087 0.20419 0.21441 Eigenvalues --- 0.22165 0.23176 0.27802 0.28492 0.29141 Eigenvalues --- 0.36710 0.37194 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37262 0.37316 0.37398 Eigenvalues --- 0.54755 0.613061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.70990931D-07. Quartic linear search produced a step of -0.20118. Iteration 1 RMS(Cart)= 0.00175074 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R2 2.03078 0.00000 0.00003 -0.00003 0.00000 2.03078 R3 2.48712 0.00004 0.00006 -0.00004 0.00002 2.48714 R4 2.03512 0.00000 0.00002 -0.00003 -0.00001 2.03511 R5 2.85145 0.00002 0.00016 -0.00020 -0.00004 2.85141 R6 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R7 2.05136 0.00003 0.00001 0.00005 0.00007 2.05143 R8 2.93449 -0.00003 -0.00014 0.00009 -0.00005 2.93444 R9 2.04987 0.00001 0.00002 0.00002 0.00003 2.04991 R10 2.05140 -0.00001 0.00006 -0.00007 -0.00001 2.05139 R11 2.85140 0.00002 0.00002 -0.00002 0.00000 2.85140 R12 2.03508 0.00001 0.00006 -0.00004 0.00001 2.03509 R13 2.48732 -0.00011 -0.00005 -0.00011 -0.00016 2.48716 R14 2.03078 0.00000 0.00004 -0.00004 0.00000 2.03078 R15 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 A1 2.03017 -0.00003 -0.00010 -0.00007 -0.00017 2.03000 A2 2.12679 0.00003 0.00004 0.00013 0.00017 2.12696 A3 2.12621 0.00000 0.00006 -0.00006 0.00000 2.12621 A4 2.08884 -0.00002 -0.00005 -0.00001 -0.00006 2.08878 A5 2.17819 0.00005 0.00017 -0.00001 0.00016 2.17835 A6 2.01601 -0.00003 -0.00012 0.00003 -0.00009 2.01592 A7 1.91912 0.00003 0.00007 0.00006 0.00013 1.91925 A8 1.91871 0.00007 0.00019 0.00043 0.00062 1.91934 A9 1.94361 -0.00003 -0.00006 -0.00008 -0.00014 1.94347 A10 1.87998 0.00000 -0.00004 0.00003 -0.00001 1.87997 A11 1.90995 -0.00003 -0.00016 -0.00025 -0.00041 1.90954 A12 1.89115 -0.00004 0.00000 -0.00020 -0.00020 1.89095 A13 1.90953 -0.00003 -0.00020 0.00021 0.00001 1.90954 A14 1.89122 -0.00002 -0.00014 -0.00009 -0.00023 1.89099 A15 1.94324 0.00004 0.00019 -0.00002 0.00017 1.94341 A16 1.88009 0.00000 -0.00004 -0.00008 -0.00012 1.87997 A17 1.91895 0.00002 0.00022 0.00009 0.00031 1.91926 A18 1.91951 -0.00002 -0.00005 -0.00011 -0.00015 1.91936 A19 2.01610 -0.00002 0.00001 -0.00013 -0.00012 2.01598 A20 2.17818 0.00003 0.00009 0.00004 0.00013 2.17830 A21 2.08878 -0.00001 -0.00010 0.00009 -0.00002 2.08876 A22 2.12618 0.00000 0.00008 -0.00006 0.00002 2.12620 A23 2.12685 0.00002 -0.00003 0.00015 0.00012 2.12697 A24 2.03015 -0.00002 -0.00005 -0.00009 -0.00014 2.03001 D1 0.00363 -0.00002 0.00006 -0.00084 -0.00078 0.00285 D2 3.12624 -0.00001 -0.00014 -0.00006 -0.00020 3.12604 D3 3.14019 0.00006 0.00132 -0.00020 0.00112 3.14131 D4 -0.02038 0.00007 0.00112 0.00057 0.00170 -0.01868 D5 0.11613 -0.00003 -0.00130 0.00322 0.00192 0.11805 D6 2.18309 0.00003 -0.00118 0.00355 0.00237 2.18545 D7 -2.00394 0.00001 -0.00110 0.00354 0.00244 -2.00151 D8 -3.04373 -0.00002 -0.00148 0.00396 0.00248 -3.04125 D9 -0.97677 0.00004 -0.00137 0.00430 0.00292 -0.97385 D10 1.11938 0.00002 -0.00129 0.00428 0.00299 1.12238 D11 -1.01611 0.00000 -0.00045 0.00017 -0.00028 -1.01639 D12 1.02924 -0.00002 -0.00068 0.00013 -0.00055 1.02870 D13 -3.14078 -0.00003 -0.00071 -0.00007 -0.00078 -3.14157 D14 -3.14152 0.00001 -0.00039 0.00031 -0.00007 -3.14159 D15 -1.09616 -0.00002 -0.00062 0.00028 -0.00034 -1.09650 D16 1.01700 -0.00003 -0.00065 0.00007 -0.00058 1.01642 D17 1.09625 0.00005 -0.00025 0.00052 0.00028 1.09652 D18 -3.14158 0.00002 -0.00048 0.00049 0.00001 -3.14157 D19 -1.02842 0.00001 -0.00052 0.00029 -0.00023 -1.02865 D20 -1.12300 0.00002 0.00010 0.00120 0.00130 -1.12170 D21 2.00112 0.00000 -0.00024 0.00077 0.00053 2.00165 D22 3.04100 0.00001 0.00008 0.00089 0.00097 3.04196 D23 -0.11807 0.00000 -0.00027 0.00046 0.00019 -0.11788 D24 0.97353 0.00000 0.00002 0.00100 0.00102 0.97455 D25 -2.18554 -0.00001 -0.00033 0.00057 0.00024 -2.18529 D26 0.01786 0.00005 0.00071 0.00055 0.00126 0.01912 D27 -3.12643 0.00001 0.00045 -0.00003 0.00042 -3.12600 D28 3.14130 0.00003 0.00035 0.00010 0.00045 -3.14143 D29 -0.00298 0.00000 0.00009 -0.00047 -0.00038 -0.00337 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-3.342485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117122 -0.346089 0.039604 2 1 0 -0.148435 -0.324879 1.112316 3 1 0 0.744699 -0.811418 -0.402657 4 6 0 -1.082302 0.166281 -0.693969 5 1 0 -1.930752 0.624409 -0.214346 6 6 0 -1.097665 0.190015 -2.202606 7 1 0 -0.259930 -0.379555 -2.590544 8 1 0 -2.009063 -0.270227 -2.571380 9 6 0 -1.029510 1.643094 -2.745943 10 1 0 -1.867247 2.212664 -2.358000 11 1 0 -0.118130 2.103353 -2.377208 12 6 0 -1.044915 1.666736 -4.254572 13 1 0 -0.196831 1.208010 -4.734251 14 6 0 -2.010076 2.179225 -4.988103 15 1 0 -2.871602 2.645051 -4.545793 16 1 0 -1.978865 2.157939 -6.060817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074645 1.824706 0.000000 4 C 1.316140 2.091892 2.092532 0.000000 5 H 2.072586 2.416162 3.042220 1.076934 0.000000 6 C 2.505270 3.486382 2.763510 1.508901 2.199070 7 H 2.634234 3.704942 2.445942 2.138043 3.073419 8 H 3.225281 4.127293 3.546752 2.138714 2.522323 9 C 3.542397 4.419884 3.829287 2.528707 2.873837 10 H 3.919013 4.629961 4.448675 2.751877 2.668678 11 H 3.441040 4.251355 3.624806 2.741381 3.186040 12 C 4.832413 5.794282 4.917440 3.864021 4.265510 13 H 5.021082 6.044372 4.871065 4.265341 4.876127 14 C 5.936188 6.852107 6.128544 4.832422 5.021205 15 H 6.128617 6.946245 6.495412 4.917564 4.871306 16 H 6.852108 7.808246 6.946197 5.794271 6.044439 6 7 8 9 10 6 C 0.000000 7 H 1.084760 0.000000 8 H 1.085570 1.752651 0.000000 9 C 1.552836 2.169680 2.156570 0.000000 10 H 2.169681 3.058945 2.496075 1.084764 0.000000 11 H 2.156580 2.496088 3.040923 1.085549 1.752634 12 C 2.528647 2.751817 2.741266 1.508893 2.138049 13 H 2.873507 2.668300 3.185495 2.199096 3.073465 14 C 3.542379 3.919012 3.440983 2.505240 2.634191 15 H 3.829436 4.448828 3.625068 2.763454 2.445838 16 H 4.419845 4.629947 4.251243 3.486363 3.704903 11 12 13 14 15 11 H 0.000000 12 C 2.138705 0.000000 13 H 2.522594 1.076925 0.000000 14 C 3.225211 1.316149 2.072573 0.000000 15 H 3.546519 2.092533 3.042203 1.074644 0.000000 16 H 4.127261 2.091904 2.416151 1.073378 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956385 0.218883 0.146565 2 1 0 3.873053 -0.274766 0.407660 3 1 0 2.975031 1.293338 0.154365 4 6 0 1.870264 -0.454098 -0.169130 5 1 0 1.890370 -1.530840 -0.165998 6 6 0 0.543945 0.169895 -0.527314 7 1 0 0.649502 1.246907 -0.602201 8 1 0 0.210198 -0.197220 -1.492872 9 6 0 -0.543965 -0.169876 0.527346 10 1 0 -0.649518 -1.246891 0.602234 11 1 0 -0.210265 0.197235 1.492899 12 6 0 -1.870247 0.454121 0.169067 13 1 0 -1.890228 1.530854 0.165244 14 6 0 -2.956378 -0.218914 -0.146512 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -3.873039 0.274688 -0.407725 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066511 1.3638094 1.3465765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0938715140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535283 A.U. after 13 cycles Convg = 0.4785D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012231 0.000027847 0.000009515 2 1 0.000000662 -0.000006301 -0.000001719 3 1 0.000002237 -0.000010989 -0.000000320 4 6 -0.000028190 -0.000017871 -0.000011901 5 1 0.000005936 0.000009500 0.000003282 6 6 -0.000006832 -0.000031479 0.000021431 7 1 0.000000902 0.000006967 -0.000010594 8 1 0.000007924 0.000005671 -0.000003150 9 6 0.000004956 0.000030513 -0.000020577 10 1 0.000001679 -0.000006546 0.000007374 11 1 0.000005867 -0.000002575 0.000010758 12 6 -0.000022259 -0.000016354 0.000001371 13 1 0.000011799 0.000005722 -0.000000549 14 6 0.000016021 0.000006415 -0.000006110 15 1 -0.000007061 0.000003578 -0.000000317 16 1 -0.000005872 -0.000004097 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031479 RMS 0.000012386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018103 RMS 0.000005835 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.48D-01 RLast= 7.24D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00219 0.00244 0.01312 0.01870 Eigenvalues --- 0.02665 0.02701 0.03106 0.03997 0.04288 Eigenvalues --- 0.04609 0.05222 0.05388 0.08951 0.09104 Eigenvalues --- 0.12662 0.12746 0.14535 0.15879 0.15990 Eigenvalues --- 0.16001 0.16019 0.16085 0.20295 0.21409 Eigenvalues --- 0.22202 0.23181 0.27770 0.28450 0.29212 Eigenvalues --- 0.36752 0.37218 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37241 0.37262 0.37361 0.37465 Eigenvalues --- 0.54519 0.615241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.33442990D-08. Quartic linear search produced a step of -0.04988. Iteration 1 RMS(Cart)= 0.00021630 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R3 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85141 0.00000 0.00000 -0.00001 -0.00001 2.85140 R6 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R8 2.93444 0.00002 0.00000 0.00006 0.00006 2.93450 R9 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R10 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R11 2.85140 0.00000 0.00000 0.00000 0.00000 2.85140 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R14 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03000 0.00000 0.00001 -0.00004 -0.00004 2.02997 A2 2.12696 0.00000 -0.00001 0.00004 0.00003 2.12699 A3 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A4 2.08878 0.00000 0.00000 -0.00003 -0.00003 2.08876 A5 2.17835 0.00000 -0.00001 0.00002 0.00001 2.17836 A6 2.01592 0.00000 0.00000 0.00000 0.00001 2.01593 A7 1.91925 0.00001 -0.00001 0.00010 0.00010 1.91934 A8 1.91934 0.00001 -0.00003 0.00014 0.00011 1.91945 A9 1.94347 -0.00001 0.00001 -0.00008 -0.00007 1.94340 A10 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A11 1.90954 -0.00001 0.00002 -0.00012 -0.00010 1.90944 A12 1.89095 0.00000 0.00001 -0.00005 -0.00004 1.89091 A13 1.90954 -0.00001 0.00000 -0.00007 -0.00007 1.90947 A14 1.89099 0.00000 0.00001 -0.00008 -0.00007 1.89092 A15 1.94341 0.00000 -0.00001 0.00000 -0.00001 1.94340 A16 1.87997 0.00000 0.00001 -0.00001 0.00000 1.87996 A17 1.91926 0.00001 -0.00002 0.00010 0.00008 1.91935 A18 1.91936 0.00001 0.00001 0.00006 0.00007 1.91942 A19 2.01598 -0.00001 0.00001 -0.00005 -0.00005 2.01593 A20 2.17830 0.00001 -0.00001 0.00006 0.00005 2.17835 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12620 0.00000 0.00000 0.00002 0.00002 2.12622 A23 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A24 2.03001 0.00000 0.00001 -0.00004 -0.00004 2.02997 D1 0.00285 0.00001 0.00004 0.00039 0.00043 0.00327 D2 3.12604 0.00000 0.00001 -0.00008 -0.00007 3.12597 D3 3.14131 0.00000 -0.00006 0.00011 0.00005 3.14136 D4 -0.01868 -0.00001 -0.00008 -0.00036 -0.00045 -0.01912 D5 0.11805 0.00000 -0.00010 0.00026 0.00016 0.11821 D6 2.18545 0.00001 -0.00012 0.00041 0.00029 2.18575 D7 -2.00151 0.00001 -0.00012 0.00039 0.00027 -2.00123 D8 -3.04125 -0.00001 -0.00012 -0.00020 -0.00032 -3.04157 D9 -0.97385 0.00000 -0.00015 -0.00004 -0.00019 -0.97404 D10 1.12238 0.00000 -0.00015 -0.00006 -0.00021 1.12217 D11 -1.01639 0.00000 0.00001 -0.00003 -0.00002 -1.01641 D12 1.02870 0.00000 0.00003 -0.00013 -0.00010 1.02860 D13 -3.14157 0.00000 0.00004 -0.00011 -0.00007 3.14155 D14 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -1.09650 -0.00001 0.00002 -0.00013 -0.00011 -1.09661 D16 1.01642 0.00000 0.00003 -0.00011 -0.00008 1.01634 D17 1.09652 0.00000 -0.00001 0.00006 0.00005 1.09657 D18 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D19 -1.02865 0.00000 0.00001 -0.00001 0.00000 -1.02865 D20 -1.12170 0.00000 -0.00006 -0.00050 -0.00056 -1.12226 D21 2.00165 0.00000 -0.00003 -0.00028 -0.00030 2.00135 D22 3.04196 0.00000 -0.00005 -0.00048 -0.00052 3.04144 D23 -0.11788 0.00001 -0.00001 -0.00025 -0.00026 -0.11814 D24 0.97455 -0.00001 -0.00005 -0.00056 -0.00061 0.97393 D25 -2.18529 0.00000 -0.00001 -0.00034 -0.00035 -2.18564 D26 0.01912 0.00000 -0.00006 0.00001 -0.00005 0.01906 D27 -3.12600 0.00000 -0.00002 0.00008 0.00006 -3.12594 D28 -3.14143 0.00000 -0.00002 0.00024 0.00022 -3.14121 D29 -0.00337 0.00001 0.00002 0.00032 0.00034 -0.00303 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.754812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.866 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8231 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6785 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8102 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5036 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9647 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9698 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3528 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7145 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4088 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3434 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4086 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3455 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3493 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7143 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9655 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.971 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5071 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8075 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8225 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8664 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.109 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9839 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0702 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7639 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2173 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6778 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2508 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7975 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.3075 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2349 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9401 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0001 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8249 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2365 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8261 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.001 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9375 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2685 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.686 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2917 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7538 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.8374 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2081 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0952 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1068 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9908 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117122 -0.346089 0.039604 2 1 0 -0.148435 -0.324879 1.112316 3 1 0 0.744699 -0.811418 -0.402657 4 6 0 -1.082302 0.166281 -0.693969 5 1 0 -1.930752 0.624409 -0.214346 6 6 0 -1.097665 0.190015 -2.202606 7 1 0 -0.259930 -0.379555 -2.590544 8 1 0 -2.009063 -0.270227 -2.571380 9 6 0 -1.029510 1.643094 -2.745943 10 1 0 -1.867247 2.212664 -2.358000 11 1 0 -0.118130 2.103353 -2.377208 12 6 0 -1.044915 1.666736 -4.254572 13 1 0 -0.196831 1.208010 -4.734251 14 6 0 -2.010076 2.179225 -4.988103 15 1 0 -2.871602 2.645051 -4.545793 16 1 0 -1.978865 2.157939 -6.060817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074645 1.824706 0.000000 4 C 1.316140 2.091892 2.092532 0.000000 5 H 2.072586 2.416162 3.042220 1.076934 0.000000 6 C 2.505270 3.486382 2.763510 1.508901 2.199070 7 H 2.634234 3.704942 2.445942 2.138043 3.073419 8 H 3.225281 4.127293 3.546752 2.138714 2.522323 9 C 3.542397 4.419884 3.829287 2.528707 2.873837 10 H 3.919013 4.629961 4.448675 2.751877 2.668678 11 H 3.441040 4.251355 3.624806 2.741381 3.186040 12 C 4.832413 5.794282 4.917440 3.864021 4.265510 13 H 5.021082 6.044372 4.871065 4.265341 4.876127 14 C 5.936188 6.852107 6.128544 4.832422 5.021205 15 H 6.128617 6.946245 6.495412 4.917564 4.871306 16 H 6.852108 7.808246 6.946197 5.794271 6.044439 6 7 8 9 10 6 C 0.000000 7 H 1.084760 0.000000 8 H 1.085570 1.752651 0.000000 9 C 1.552836 2.169680 2.156570 0.000000 10 H 2.169681 3.058945 2.496075 1.084764 0.000000 11 H 2.156580 2.496088 3.040923 1.085549 1.752634 12 C 2.528647 2.751817 2.741266 1.508893 2.138049 13 H 2.873507 2.668300 3.185495 2.199096 3.073465 14 C 3.542379 3.919012 3.440983 2.505240 2.634191 15 H 3.829436 4.448828 3.625068 2.763454 2.445838 16 H 4.419845 4.629947 4.251243 3.486363 3.704903 11 12 13 14 15 11 H 0.000000 12 C 2.138705 0.000000 13 H 2.522594 1.076925 0.000000 14 C 3.225211 1.316149 2.072573 0.000000 15 H 3.546519 2.092533 3.042203 1.074644 0.000000 16 H 4.127261 2.091904 2.416151 1.073378 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956385 0.218883 0.146565 2 1 0 3.873053 -0.274766 0.407660 3 1 0 2.975031 1.293338 0.154365 4 6 0 1.870264 -0.454098 -0.169130 5 1 0 1.890370 -1.530840 -0.165998 6 6 0 0.543945 0.169895 -0.527314 7 1 0 0.649502 1.246907 -0.602201 8 1 0 0.210198 -0.197220 -1.492872 9 6 0 -0.543965 -0.169876 0.527346 10 1 0 -0.649518 -1.246891 0.602234 11 1 0 -0.210265 0.197235 1.492899 12 6 0 -1.870247 0.454121 0.169067 13 1 0 -1.890228 1.530854 0.165244 14 6 0 -2.956378 -0.218914 -0.146512 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -3.873039 0.274688 -0.407725 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066511 1.3638094 1.3465765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21501 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98570 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195547 0.396011 0.399803 0.544577 -0.040981 -0.080085 2 H 0.396011 0.466148 -0.021667 -0.051142 -0.002116 0.002628 3 H 0.399803 -0.021667 0.469527 -0.054806 0.002310 -0.001950 4 C 0.544577 -0.051142 -0.054806 5.268823 0.398238 0.273832 5 H -0.040981 -0.002116 0.002310 0.398238 0.459312 -0.040152 6 C -0.080085 0.002628 -0.001950 0.273832 -0.040152 5.462937 7 H 0.001785 0.000055 0.002263 -0.049639 0.002211 0.391656 8 H 0.000949 -0.000059 0.000058 -0.045517 -0.000553 0.382655 9 C 0.000763 -0.000070 0.000056 -0.082150 -0.000137 0.234588 10 H 0.000182 0.000000 0.000003 -0.000105 0.001402 -0.043496 11 H 0.000917 -0.000010 0.000062 0.000959 0.000209 -0.049123 12 C -0.000055 0.000001 -0.000001 0.004458 -0.000032 -0.082165 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000949 0.000763 0.000182 0.000917 -0.000055 2 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 3 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 4 C -0.049639 -0.045517 -0.082150 -0.000105 0.000959 0.004458 5 H 0.002211 -0.000553 -0.000137 0.001402 0.000209 -0.000032 6 C 0.391656 0.382655 0.234588 -0.043496 -0.049123 -0.082165 7 H 0.499276 -0.022576 -0.043497 0.002813 -0.001045 -0.000106 8 H -0.022576 0.500992 -0.049128 -0.001045 0.003367 0.000960 9 C -0.043497 -0.049128 5.462926 0.391656 0.382652 0.273832 10 H 0.002813 -0.001045 0.391656 0.499272 -0.022576 -0.049637 11 H -0.001045 0.003367 0.382652 -0.022576 0.500988 -0.045520 12 C -0.000106 0.000960 0.273832 -0.049637 -0.045520 5.268846 13 H 0.001404 0.000209 -0.040148 0.002211 -0.000552 0.398238 14 C 0.000182 0.000917 -0.080092 0.001784 0.000949 0.544574 15 H 0.000003 0.000061 -0.001950 0.002263 0.000058 -0.054806 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.001404 0.000182 0.000003 0.000000 8 H 0.000209 0.000917 0.000061 -0.000010 9 C -0.040148 -0.080092 -0.001950 0.002628 10 H 0.002211 0.001784 0.002263 0.000055 11 H -0.000552 0.000949 0.000058 -0.000059 12 C 0.398238 0.544574 -0.054806 -0.051142 13 H 0.459307 -0.040983 0.002310 -0.002115 14 C -0.040983 5.195554 0.399803 0.396010 15 H 0.002310 0.399803 0.469528 -0.021667 16 H -0.002115 0.396010 -0.021667 0.466150 Mulliken atomic charges: 1 1 C -0.419414 2 H 0.210221 3 H 0.204343 4 C -0.207440 5 H 0.220288 6 C -0.451936 7 H 0.215215 8 H 0.228719 9 C -0.451929 10 H 0.215216 11 H 0.228725 12 C -0.207446 13 H 0.220287 14 C -0.419410 15 H 0.204341 16 H 0.210218 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004851 2 H 0.000000 3 H 0.000000 4 C 0.012848 5 H 0.000000 6 C -0.008001 7 H 0.000000 8 H 0.000000 9 C -0.007988 10 H 0.000000 11 H 0.000000 12 C 0.012841 13 H 0.000000 14 C -0.004850 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1948 ZZ= -42.0926 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0020 XXZ= 0.0012 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0007 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1812 YYYY= -93.2275 ZZZZ= -87.8107 XXXY= -3.9086 XXXZ= 36.2219 YYYX= 1.7142 YYYZ= 0.1293 ZZZX= 1.0222 ZZZY= 1.3290 XXYY= -183.2112 XXZZ= -217.9016 YYZZ= -33.4070 XXYZ= -1.2300 YYXZ= 0.6192 ZZXY= 0.2033 N-N= 2.130938715140D+02 E-N=-9.643627626473D+02 KE= 2.312829558506D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.0733788 B2=1.07464455 B3=1.3161403 B4=1.07693439 B5=1.50890143 B6=1.08476042 B7=1.08557044 B8=1.55283614 B9=1.08476374 B10=1.08554922 B11=1.5088933 B12=1.07692531 B13=1.31614916 B14=1.07464367 B15=1.07337849 A1=116.3106482 A2=121.82309484 A3=119.67853666 A4=124.81016066 A5=109.96467638 A6=109.96984949 A7=111.35284384 A8=109.40863159 A9=108.34546868 A10=111.34926451 A11=115.50710879 A12=124.80754247 A13=121.82245311 A14=121.86643076 D1=-179.8302068 D2=179.98392511 D3=-1.07024507 D4=6.76393562 D5=125.21728395 D6=-114.67779192 D7=-58.23486976 D8=58.94005223 D9=-179.99849059 D10=-64.26850948 D11=114.68598402 D12=1.09523127 D13=-179.10682041 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|12-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.1171215111,-0.346089 1649,0.0396041888|H,-0.1484347687,-0.3248792369,1.1123164796|H,0.74469 90077,-0.8114183892,-0.4026570667|C,-1.0823016791,0.1662807693,-0.6939 689687|H,-1.9307522842,0.6244086888,-0.2143461457|C,-1.0976648216,0.19 00148038,-2.2026055048|H,-0.2599301586,-0.3795551291,-2.5905435216|H,- 2.0090626642,-0.270226923,-2.5713800915|C,-1.0295103985,1.6430942546,- 2.7459425735|H,-1.8672470926,2.2126643915,-2.3579999693|H,-0.118130253 4,2.1033533714,-2.3772084197|C,-1.044915248,1.6667359192,-4.2545720052 |H,-0.1968309447,1.208009891,-4.734250605|C,-2.0100762673,2.179224657, -4.9881032593|H,-2.8716018824,2.6450506274,-4.5457925036|H,-1.97886462 77,2.1579388614,-6.0608167005||Version=IA32W-G03RevE.01|State=1-A|HF=- 231.6925353|RMSD=4.785e-009|RMSF=1.239e-005|Thermal=0.|Dipole=-0.00001 63,-0.0000258,0.0000131|PG=C01 [X(C6H10)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 12 22:15:03 2010.