Entering Link 1 = C:\G03W\l1.exe PID= 5116. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 13-Feb-2011 ****************************************** %chk=jyx_anti1_opt.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; --------------------- jyx Anti optimasation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 C 2 B5 1 A4 4 D3 0 C 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 H 7 B9 6 A8 2 D7 0 H 7 B10 6 A9 2 D8 0 C 7 B11 6 A10 2 D9 0 C 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 13 B14 12 A13 7 D12 0 H 13 B15 12 A14 7 D13 0 Variables: B1 1.3552 B2 1.07 B3 1.07 B4 1.07 B5 1.54 B6 1.54 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.54 B12 1.3552 B13 1.07 B14 1.07 B15 1.07 A1 120. A2 120. A3 119.96656 A4 120.00754 A5 109.20674 A6 109.31771 A7 109.91357 A8 110.66691 A9 107.03074 A10 109.20674 A11 120.00754 A12 120.0097 A13 120. A14 120. D1 -180. D2 -179.26825 D3 -0.73175 D4 93.64 D5 -23.15309 D6 -144.77878 D7 -58.87593 D8 61.76542 D9 180. D10 -98.13 D11 83.33414 D12 -179.26825 D13 0.73175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(1,2,5) 119.9666 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0075 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0097 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.2067 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.3177 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.9136 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.0307 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.6669 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.6454 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.6669 estimate D2E/DX2 ! ! A14 A(6,7,11) 107.0307 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.2067 estimate D2E/DX2 ! ! A16 A(10,7,11) 110.6454 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9136 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.3177 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.7318 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.2682 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.2682 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.7318 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 93.64 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -23.1531 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -144.7788 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -87.8241 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 155.3828 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 33.7571 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.8759 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 61.7654 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.3587 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -61.7654 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -59.3587 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.8759 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -98.13 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 83.3341 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 140.2888 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -38.2471 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 18.6631 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -159.8728 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.2682 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.2682 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 6 0 0.000000 0.000000 1.355200 3 1 0 0.926647 0.000000 -0.535000 4 1 0 -0.926647 0.000000 -0.535000 5 1 0 0.926884 0.011838 1.889659 6 6 0 -1.333469 0.017031 2.125376 7 6 0 -1.744515 -1.429183 2.458699 8 1 0 -2.099173 0.423869 1.498415 9 1 0 -1.230642 0.595973 3.019329 10 1 0 -1.847342 -2.008125 1.564745 11 1 0 -0.978811 -1.836021 3.085659 12 6 0 -3.077984 -1.412152 3.228874 13 6 0 -3.080959 -1.503993 4.580956 14 1 0 -4.003446 -1.351418 2.695272 15 1 0 -4.008068 -1.503942 5.115154 16 1 0 -2.156197 -1.576556 5.114295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.104772 1.070000 2.424688 3.051997 0.000000 6 C 2.509114 1.540000 3.490847 2.691355 2.272616 7 C 3.336330 2.510699 4.259097 3.416680 3.088158 8 H 2.613703 2.146324 3.670154 2.385217 3.078939 9 H 3.314515 2.153831 4.200278 3.616746 2.504453 10 H 3.145420 2.736631 4.017028 3.047815 3.447050 11 H 3.721604 2.706203 4.484520 4.059910 2.911473 12 C 4.679080 3.870247 5.674328 4.559515 4.456480 13 C 5.721840 4.707420 6.670525 5.751178 5.060002 14 H 5.011826 4.432799 6.047050 4.661296 5.178381 15 H 6.670176 5.697693 7.650980 6.609178 6.087295 16 H 5.769812 4.611454 6.626009 5.992650 4.735680 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.117010 0.000000 9 H 1.070000 2.163246 1.759871 0.000000 10 H 2.163246 1.070000 2.445898 3.045893 0.000000 11 H 2.117010 1.070000 2.980212 2.445898 1.759871 12 C 2.510699 1.540000 2.706203 2.736631 2.153831 13 C 3.375960 2.509114 3.765981 3.205028 3.297496 14 H 3.053885 2.272616 2.865374 3.403790 2.521535 15 H 4.290177 3.490847 4.521187 4.064016 4.186685 16 H 3.485691 2.691355 4.132740 3.156805 3.589004 11 12 13 14 15 11 H 0.000000 12 C 2.146324 0.000000 13 C 2.600996 1.355200 0.000000 14 H 3.087987 1.070000 2.104772 0.000000 15 H 3.661355 2.105120 1.070000 2.424688 0.000000 16 H 2.359857 2.105120 1.070000 3.051997 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 -2.830168 -0.359876 -0.054127 2 6 0 -1.852840 0.578417 -0.022459 3 1 0 -3.790287 -0.118819 -0.460284 4 1 0 -2.641700 -1.341763 0.327026 5 1 0 -2.045509 1.563541 -0.393012 6 6 0 -0.476262 0.236707 0.577431 7 6 0 0.466541 -0.225875 -0.548953 8 1 0 -0.579794 -0.583899 1.256243 9 1 0 -0.074508 1.092485 1.078568 10 1 0 0.064787 -1.081653 -1.050090 11 1 0 0.570072 0.594731 -1.227766 12 6 0 1.843119 -0.567585 0.050936 13 6 0 2.848470 0.339779 0.000681 14 1 0 2.013060 -1.529995 0.486581 15 1 0 3.808282 0.097876 0.407061 16 1 0 2.682435 1.298092 -0.445378 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4083316 1.4559707 1.4160389 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 213.5822441271 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) = -231.682270334 A.U. after 11 cycles Convg = 0.5966D-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 -- -11.17723 -11.17696 -11.16477 -11.16454 -11.16044 Alpha occ. eigenvalues -- -11.16041 -1.09474 -1.04099 -0.96750 -0.86088 Alpha occ. eigenvalues -- -0.76014 -0.75698 -0.66584 -0.62917 -0.61011 Alpha occ. eigenvalues -- -0.56401 -0.54972 -0.52786 -0.51305 -0.48726 Alpha occ. eigenvalues -- -0.45871 -0.36331 -0.34187 Alpha virt. eigenvalues -- 0.17188 0.18845 0.27630 0.29478 0.30779 Alpha virt. eigenvalues -- 0.31687 0.34259 0.34798 0.37653 0.37885 Alpha virt. eigenvalues -- 0.38289 0.39078 0.43677 0.49994 0.51982 Alpha virt. eigenvalues -- 0.56374 0.58335 0.85691 0.91302 0.93348 Alpha virt. eigenvalues -- 0.94347 0.98792 0.99057 1.00528 1.03032 Alpha virt. eigenvalues -- 1.08631 1.08987 1.09781 1.10447 1.12495 Alpha virt. eigenvalues -- 1.18661 1.23659 1.26790 1.31199 1.32967 Alpha virt. eigenvalues -- 1.35882 1.37431 1.39427 1.39707 1.40366 Alpha virt. eigenvalues -- 1.43737 1.46625 1.62491 1.64847 1.74321 Alpha virt. eigenvalues -- 1.78225 1.82013 1.98645 2.17064 2.26109 Alpha virt. eigenvalues -- 2.52177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220446 0.527470 0.394049 0.400202 -0.039261 -0.088397 2 C 0.527470 5.306149 -0.050569 -0.054158 0.399017 0.273946 3 H 0.394049 -0.050569 0.463518 -0.018963 -0.001303 0.002533 4 H 0.400202 -0.054158 -0.018963 0.464574 0.001983 -0.002087 5 H -0.039261 0.399017 -0.001303 0.001983 0.444976 -0.031015 6 C -0.088397 0.273946 0.002533 -0.002087 -0.031015 5.474125 7 C 0.000618 -0.091039 -0.000065 0.000261 0.000674 0.223696 8 H 0.000034 -0.045452 0.000064 0.001705 0.001614 0.391879 9 H 0.002233 -0.041625 -0.000051 0.000063 -0.000826 0.387281 10 H 0.001971 -0.000180 -0.000014 0.000304 0.000120 -0.044164 11 H 0.000342 -0.000100 -0.000001 0.000006 0.000560 -0.051840 12 C -0.000067 0.005604 0.000001 -0.000007 -0.000035 -0.091197 13 C -0.000001 -0.000072 0.000000 0.000000 0.000002 0.000840 14 H 0.000002 -0.000036 0.000000 0.000000 0.000000 0.000497 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000072 16 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000216 7 8 9 10 11 12 1 C 0.000618 0.000034 0.002233 0.001971 0.000342 -0.000067 2 C -0.091039 -0.045452 -0.041625 -0.000180 -0.000100 0.005604 3 H -0.000065 0.000064 -0.000051 -0.000014 -0.000001 0.000001 4 H 0.000261 0.001705 0.000063 0.000304 0.000006 -0.000007 5 H 0.000674 0.001614 -0.000826 0.000120 0.000560 -0.000035 6 C 0.223696 0.391879 0.387281 -0.044164 -0.051840 -0.091197 7 C 5.470341 -0.052000 -0.043580 0.387205 0.391956 0.274174 8 H -0.052000 0.492792 -0.019351 -0.000843 0.003575 -0.000117 9 H -0.043580 -0.019351 0.483462 0.002897 -0.000839 0.000009 10 H 0.387205 -0.000843 0.002897 0.484450 -0.019268 -0.042269 11 H 0.391956 0.003575 -0.000839 -0.019268 0.492622 -0.045676 12 C 0.274174 -0.000117 0.000009 -0.042269 -0.045676 5.305311 13 C -0.087277 0.000283 0.001758 0.002021 0.000275 0.528795 14 H -0.031202 0.000692 0.000139 -0.000658 0.001641 0.398465 15 H 0.002568 0.000000 -0.000014 -0.000053 0.000074 -0.050825 16 H -0.002099 0.000005 0.000229 0.000066 0.001842 -0.053987 13 14 15 16 1 C -0.000001 0.000002 0.000000 0.000000 2 C -0.000072 -0.000036 0.000001 -0.000006 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000840 0.000497 -0.000072 0.000216 7 C -0.087277 -0.031202 0.002568 -0.002099 8 H 0.000283 0.000692 0.000000 0.000005 9 H 0.001758 0.000139 -0.000014 0.000229 10 H 0.002021 -0.000658 -0.000053 0.000066 11 H 0.000275 0.001641 0.000074 0.001842 12 C 0.528795 0.398465 -0.050825 -0.053987 13 C 5.218543 -0.039177 0.393906 0.400048 14 H -0.039177 0.445737 -0.001284 0.001986 15 H 0.393906 -0.001284 0.464125 -0.018955 16 H 0.400048 0.001986 -0.018955 0.464187 Mulliken atomic charges: 1 1 C -0.419642 2 C -0.228950 3 H 0.210802 4 H 0.206118 5 H 0.223493 6 C -0.446241 7 C -0.444232 8 H 0.225119 9 H 0.228215 10 H 0.228416 11 H 0.224829 12 C -0.228179 13 C -0.419942 14 H 0.223198 15 H 0.210528 16 H 0.206467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002721 2 C -0.005457 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.007094 7 C 0.009013 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.004981 13 C -0.002947 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 872.9565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= 0.0065 Z= 0.0110 Tot= 0.0132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4525 YY= -36.2726 ZZ= -41.6510 XY= 0.2494 XZ= 1.7436 YZ= -1.9692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3271 YY= 2.8528 ZZ= -2.5256 XY= 0.2494 XZ= 1.7436 YZ= -1.9692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2748 YYY= 0.0661 ZZZ= 0.1080 XYY= -0.3919 XXY= 0.2500 XXZ= -0.3710 XZZ= 0.2196 YZZ= 0.0164 YYZ= 0.0542 XYZ= -0.4804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.4237 YYYY= -108.2479 ZZZZ= -93.0721 XXXY= 5.0756 XXXZ= 37.2192 YYYX= -0.9806 YYYZ= -4.9497 ZZZX= 0.6233 ZZZY= -2.2954 XXYY= -180.2037 XXZZ= -200.8857 YYZZ= -32.9109 XXYZ= -12.8485 YYXZ= 0.7797 ZZXY= 0.4862 N-N= 2.135822441271D+02 E-N=-9.652657514631D+02 KE= 2.311297101460D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007826786 -0.000913012 0.054016913 2 6 -0.021289007 0.009272295 -0.050174948 3 1 -0.000924774 -0.001330339 -0.005782110 4 1 0.000362719 0.001151854 -0.005210319 5 1 0.000724564 -0.001806140 0.004534910 6 6 0.023618129 -0.013389314 -0.017990869 7 6 -0.023868397 0.014020521 0.018317253 8 1 -0.004579837 0.010774361 -0.003966299 9 1 -0.003301397 0.003762802 0.008015343 10 1 0.003198424 -0.003767624 -0.008123645 11 1 0.004467552 -0.010784687 0.003951902 12 6 0.021614806 -0.013467657 0.049789482 13 6 -0.007642571 0.004983810 -0.053725718 14 1 -0.000619047 0.002058143 -0.004589686 15 1 0.000926242 0.000838123 0.005866670 16 1 -0.000514192 -0.001403136 0.005071121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054016913 RMS 0.017653788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043024484 RMS 0.009100319 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 0.04405 Eigenvalues --- 0.04405 0.05516 0.05516 0.08554 0.08554 Eigenvalues --- 0.12322 0.12322 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.22027 0.22027 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=-1.65581136D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.04947486 RMS(Int)= 0.00143896 Iteration 2 RMS(Cart)= 0.00224067 RMS(Int)= 0.00052367 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00052367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04302 0.00000 -0.07451 -0.07451 2.48645 R2 2.02201 0.00209 0.00000 0.00517 0.00517 2.02718 R3 2.02201 0.00229 0.00000 0.00567 0.00567 2.02768 R4 2.02201 0.00287 0.00000 0.00711 0.00711 2.02912 R5 2.91018 -0.01028 0.00000 -0.03279 -0.03279 2.87739 R6 2.91018 0.01130 0.00000 0.03604 0.03604 2.94622 R7 2.02201 0.00970 0.00000 0.02401 0.02401 2.04601 R8 2.02201 0.00842 0.00000 0.02083 0.02083 2.04284 R9 2.02201 0.00852 0.00000 0.02109 0.02109 2.04309 R10 2.02201 0.00961 0.00000 0.02380 0.02380 2.04580 R11 2.91018 -0.01079 0.00000 -0.03442 -0.03442 2.87576 R12 2.56096 -0.04297 0.00000 -0.07442 -0.07442 2.48654 R13 2.02201 0.00294 0.00000 0.00728 0.00728 2.02929 R14 2.02201 0.00213 0.00000 0.00526 0.00526 2.02727 R15 2.02201 0.00218 0.00000 0.00539 0.00539 2.02740 A1 2.09440 0.00421 0.00000 0.02295 0.02295 2.11735 A2 2.09440 0.00264 0.00000 0.01439 0.01439 2.10879 A3 2.09440 -0.00685 0.00000 -0.03735 -0.03735 2.05705 A4 2.09381 -0.00331 0.00000 -0.00807 -0.00850 2.08532 A5 2.09453 0.01377 0.00000 0.05629 0.05588 2.15041 A6 2.09456 -0.01043 0.00000 -0.04703 -0.04743 2.04713 A7 1.90602 0.00691 0.00000 0.03618 0.03551 1.94153 A8 1.90795 -0.00445 0.00000 -0.01215 -0.01406 1.89389 A9 1.91835 0.00081 0.00000 0.00359 0.00398 1.92233 A10 1.86804 0.00515 0.00000 0.05349 0.05315 1.92118 A11 1.93150 -0.00655 0.00000 -0.04495 -0.04448 1.88702 A12 1.93113 -0.00168 0.00000 -0.03411 -0.03360 1.89753 A13 1.93150 -0.00647 0.00000 -0.04423 -0.04377 1.88773 A14 1.86804 0.00513 0.00000 0.05324 0.05292 1.92096 A15 1.90602 0.00687 0.00000 0.03592 0.03528 1.94130 A16 1.93113 -0.00166 0.00000 -0.03371 -0.03320 1.89792 A17 1.91835 0.00078 0.00000 0.00349 0.00386 1.92221 A18 1.90795 -0.00448 0.00000 -0.01270 -0.01457 1.89338 A19 2.09453 0.01410 0.00000 0.05762 0.05720 2.15173 A20 2.09456 -0.01077 0.00000 -0.04865 -0.04906 2.04551 A21 2.09381 -0.00329 0.00000 -0.00777 -0.00819 2.08562 A22 2.09440 0.00420 0.00000 0.02289 0.02289 2.11729 A23 2.09440 0.00265 0.00000 0.01443 0.01443 2.10883 A24 2.09440 -0.00685 0.00000 -0.03733 -0.03733 2.05706 D1 0.01277 0.00039 0.00000 -0.00074 -0.00108 0.01169 D2 3.12882 0.00194 0.00000 0.05244 0.05278 -3.10158 D3 -3.12882 0.00024 0.00000 -0.00421 -0.00455 -3.13337 D4 -0.01277 0.00178 0.00000 0.04897 0.04932 0.03654 D5 1.63433 0.00328 0.00000 0.03564 0.03565 1.66997 D6 -0.40410 -0.00431 0.00000 -0.04233 -0.04186 -0.44595 D7 -2.52687 0.00011 0.00000 0.00544 0.00568 -2.52119 D8 -1.53282 0.00493 0.00000 0.08942 0.08895 -1.44387 D9 2.71194 -0.00266 0.00000 0.01145 0.01144 2.72338 D10 0.58917 0.00177 0.00000 0.05922 0.05898 0.64815 D11 -1.02758 0.00132 0.00000 -0.00085 -0.00150 -1.02908 D12 1.07801 -0.00126 0.00000 -0.03445 -0.03586 1.04215 D13 3.14159 -0.00002 0.00000 -0.00049 -0.00050 3.14109 D14 1.03600 0.00262 0.00000 0.03403 0.03480 1.07081 D15 3.14159 0.00004 0.00000 0.00043 0.00044 -3.14116 D16 -1.07801 0.00128 0.00000 0.03438 0.03580 -1.04221 D17 3.14159 -0.00003 0.00000 -0.00033 -0.00033 3.14126 D18 -1.03600 -0.00261 0.00000 -0.03394 -0.03470 -1.07070 D19 1.02758 -0.00137 0.00000 0.00002 0.00066 1.02824 D20 -1.71269 -0.00315 0.00000 -0.03025 -0.03027 -1.74296 D21 1.45446 -0.00481 0.00000 -0.08422 -0.08373 1.37072 D22 2.44850 -0.00004 0.00000 -0.00072 -0.00096 2.44754 D23 -0.66754 -0.00169 0.00000 -0.05468 -0.05442 -0.72196 D24 0.32573 0.00439 0.00000 0.04696 0.04647 0.37220 D25 -2.79031 0.00273 0.00000 -0.00700 -0.00699 -2.79730 D26 -3.12882 -0.00189 0.00000 -0.05134 -0.05170 3.10266 D27 0.01277 -0.00172 0.00000 -0.04756 -0.04792 -0.03515 D28 -0.01277 -0.00034 0.00000 0.00200 0.00236 -0.01041 D29 3.12882 -0.00017 0.00000 0.00578 0.00614 3.13496 Item Value Threshold Converged? Maximum Force 0.043024 0.000450 NO RMS Force 0.009100 0.000300 NO Maximum Displacement 0.116548 0.001800 NO RMS Displacement 0.048737 0.001200 NO Predicted change in Energy=-9.031474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019469 0.025234 -0.012334 2 6 0 -0.030614 0.020110 1.302476 3 1 0 0.955803 -0.008280 -0.534753 4 1 0 -0.879789 0.060061 -0.596674 5 1 0 0.882994 -0.007426 1.865974 6 6 0 -1.335398 0.015506 2.087319 7 6 0 -1.743513 -1.432586 2.496195 8 1 0 -2.107961 0.459769 1.472482 9 1 0 -1.229438 0.602199 2.989081 10 1 0 -1.850003 -2.019880 1.594725 11 1 0 -0.971096 -1.876439 3.111316 12 6 0 -3.047207 -1.436764 3.281175 13 6 0 -3.099887 -1.522093 4.593168 14 1 0 -3.957960 -1.339191 2.720667 15 1 0 -4.035386 -1.486695 5.117054 16 1 0 -2.203736 -1.626204 5.173762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315773 0.000000 3 H 1.072738 2.085482 0.000000 4 H 1.073001 2.080737 1.837907 0.000000 5 H 2.067554 1.073763 2.401831 3.029289 0.000000 6 C 2.498860 1.522649 3.482159 2.722753 2.229525 7 C 3.395005 2.543484 4.301349 3.541166 3.053981 8 H 2.630485 2.130157 3.692521 2.439176 3.052690 9 H 3.301689 2.149568 4.191107 3.643325 2.468883 10 H 3.203132 2.749026 4.056323 3.173279 3.404823 11 H 3.788768 2.784476 4.527336 4.184204 2.912342 12 C 4.731716 3.890702 5.711914 4.687846 4.415006 13 C 5.773669 4.756835 6.710874 5.862296 5.059164 14 H 5.015066 4.391242 6.042694 4.736855 5.093028 15 H 6.711065 5.732335 7.683788 6.707976 6.078505 16 H 5.879241 4.734941 6.722166 6.155832 4.805186 6 7 8 9 10 6 C 0.000000 7 C 1.559073 0.000000 8 H 1.082704 2.182159 0.000000 9 H 1.081023 2.155820 1.758455 0.000000 10 H 2.156447 1.081158 2.496026 3.033913 0.000000 11 H 2.181913 1.082593 3.071825 2.495062 1.758721 12 C 2.542572 1.521785 2.783952 2.747175 2.148822 13 C 3.428835 2.499011 3.827581 3.253351 3.286436 14 H 3.018968 2.227754 2.866482 3.359445 2.484867 15 H 4.327336 3.482027 4.559232 4.094520 4.179352 16 H 3.602132 2.723721 4.249698 3.269231 3.617957 11 12 13 14 15 11 H 0.000000 12 C 2.128945 0.000000 13 C 2.617861 1.315820 0.000000 14 H 3.059836 1.073853 2.067850 0.000000 15 H 3.683037 2.085531 1.072785 2.402170 0.000000 16 H 2.415720 2.080678 1.072854 3.029415 1.837831 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 -2.860670 -0.328658 -0.069400 2 6 0 -1.874763 0.539599 0.003925 3 1 0 -3.802218 -0.067074 -0.511926 4 1 0 -2.744968 -1.325352 0.310791 5 1 0 -2.016663 1.533629 -0.376517 6 6 0 -0.505322 0.200031 0.576450 7 6 0 0.497141 -0.191759 -0.551503 8 1 0 -0.618247 -0.619810 1.274559 9 1 0 -0.100913 1.052201 1.104533 10 1 0 0.093458 -1.044250 -1.079899 11 1 0 0.610233 0.628290 -1.249167 12 6 0 1.865881 -0.530383 0.020963 13 6 0 2.876595 0.312136 0.022386 14 1 0 1.986144 -1.501178 0.463968 15 1 0 3.818102 0.052638 0.466340 16 1 0 2.781898 1.285112 -0.419613 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1338085 1.4229530 1.3936672 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 213.7311813203 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) = -231.690798970 A.U. after 11 cycles Convg = 0.2743D-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 0.001328999 -0.000013045 0.002859588 2 6 -0.005837284 -0.000697453 0.001499813 3 1 -0.000995484 0.000534303 -0.002338798 4 1 0.000550723 0.000083953 -0.003246471 5 1 0.000228058 -0.001238706 0.002619165 6 6 0.008282292 -0.003422209 -0.002389407 7 6 -0.008278204 0.003612426 0.002547321 8 1 -0.002955149 -0.000643531 0.001808498 9 1 -0.001077923 0.002319397 0.000821649 10 1 0.001068460 -0.002221788 -0.000926222 11 1 0.002986009 0.000519245 -0.001874792 12 6 0.005875949 0.000541909 -0.001418728 13 6 -0.001394068 0.000385667 -0.002924485 14 1 -0.000237490 0.001230206 -0.002557193 15 1 0.000982392 -0.000740008 0.002274137 16 1 -0.000527279 -0.000250364 0.003245927 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282292 RMS 0.002735947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004771116 RMS 0.001849757 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= 9.44D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.01241 0.01279 Eigenvalues --- 0.02680 0.02681 0.02681 0.02719 0.04144 Eigenvalues --- 0.04224 0.05312 0.05369 0.08943 0.09058 Eigenvalues --- 0.12585 0.13467 0.14648 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16027 0.20852 0.21991 Eigenvalues --- 0.22001 0.22537 0.27695 0.28519 0.29125 Eigenvalues --- 0.36698 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37349 Eigenvalues --- 0.53930 0.592621000.000001000.000001000.00000 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=-2.04055825D-03. Quartic linear search produced a step of 0.05661. Iteration 1 RMS(Cart)= 0.07036983 RMS(Int)= 0.00200597 Iteration 2 RMS(Cart)= 0.00253875 RMS(Int)= 0.00003593 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00003587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48645 0.00276 -0.00422 0.00308 -0.00114 2.48531 R2 2.02718 0.00025 0.00029 0.00086 0.00116 2.02834 R3 2.02768 0.00131 0.00032 0.00385 0.00417 2.03185 R4 2.02912 0.00160 0.00040 0.00471 0.00511 2.03423 R5 2.87739 -0.00477 -0.00186 -0.01840 -0.02026 2.85713 R6 2.94622 -0.00341 0.00204 -0.01147 -0.00943 2.93679 R7 2.04601 0.00082 0.00136 0.00301 0.00436 2.05038 R8 2.04284 0.00184 0.00118 0.00578 0.00696 2.04980 R9 2.04309 0.00187 0.00119 0.00589 0.00708 2.05017 R10 2.04580 0.00085 0.00135 0.00310 0.00444 2.05025 R11 2.87576 -0.00474 -0.00195 -0.01834 -0.02029 2.85547 R12 2.48654 0.00266 -0.00421 0.00290 -0.00131 2.48523 R13 2.02929 0.00165 0.00041 0.00485 0.00526 2.03455 R14 2.02727 0.00023 0.00030 0.00080 0.00110 2.02837 R15 2.02740 0.00134 0.00031 0.00393 0.00423 2.03163 A1 2.11735 0.00139 0.00130 0.00960 0.01086 2.12820 A2 2.10879 0.00237 0.00081 0.01575 0.01652 2.12530 A3 2.05705 -0.00376 -0.00211 -0.02530 -0.02746 2.02959 A4 2.08532 0.00045 -0.00048 0.00570 0.00519 2.09051 A5 2.15041 0.00340 0.00316 0.01763 0.02077 2.17117 A6 2.04713 -0.00386 -0.00269 -0.02326 -0.02597 2.02116 A7 1.94153 -0.00168 0.00201 -0.00413 -0.00214 1.93939 A8 1.89389 0.00288 -0.00080 0.02708 0.02619 1.92009 A9 1.92233 0.00027 0.00023 0.00404 0.00428 1.92661 A10 1.92118 -0.00154 0.00301 -0.01486 -0.01192 1.90926 A11 1.88702 0.00106 -0.00252 0.00227 -0.00026 1.88676 A12 1.89753 -0.00103 -0.00190 -0.01506 -0.01707 1.88046 A13 1.88773 0.00101 -0.00248 0.00164 -0.00085 1.88688 A14 1.92096 -0.00155 0.00300 -0.01479 -0.01188 1.90908 A15 1.94130 -0.00165 0.00200 -0.00393 -0.00195 1.93935 A16 1.89792 -0.00103 -0.00188 -0.01529 -0.01729 1.88063 A17 1.92221 0.00028 0.00022 0.00405 0.00429 1.92650 A18 1.89338 0.00291 -0.00082 0.02767 0.02676 1.92014 A19 2.15173 0.00345 0.00324 0.01791 0.02113 2.17286 A20 2.04551 -0.00386 -0.00278 -0.02325 -0.02605 2.01945 A21 2.08562 0.00040 -0.00046 0.00544 0.00495 2.09057 A22 2.11729 0.00138 0.00130 0.00952 0.01077 2.12805 A23 2.10883 0.00237 0.00082 0.01573 0.01650 2.12533 A24 2.05706 -0.00374 -0.00211 -0.02519 -0.02735 2.02972 D1 0.01169 -0.00045 -0.00006 -0.01478 -0.01486 -0.00317 D2 -3.10158 -0.00040 0.00299 -0.01693 -0.01393 -3.11550 D3 -3.13337 0.00005 -0.00026 0.00365 0.00338 -3.13000 D4 0.03654 0.00011 0.00279 0.00150 0.00431 0.04086 D5 1.66997 0.00008 0.00202 0.12843 0.13046 1.80044 D6 -0.44595 0.00115 -0.00237 0.13167 0.12933 -0.31663 D7 -2.52119 0.00051 0.00032 0.13126 0.13158 -2.38962 D8 -1.44387 0.00007 0.00504 0.12590 0.13093 -1.31295 D9 2.72338 0.00114 0.00065 0.12914 0.12979 2.85317 D10 0.64815 0.00049 0.00334 0.12873 0.13204 0.78019 D11 -1.02908 0.00001 -0.00008 0.00421 0.00406 -1.02501 D12 1.04215 -0.00153 -0.00203 -0.02180 -0.02385 1.01829 D13 3.14109 0.00002 -0.00003 0.00055 0.00052 -3.14158 D14 1.07081 0.00151 0.00197 0.02563 0.02757 1.09838 D15 -3.14116 -0.00003 0.00002 -0.00037 -0.00034 -3.14150 D16 -1.04221 0.00152 0.00203 0.02198 0.02403 -1.01819 D17 3.14126 0.00001 -0.00002 0.00028 0.00026 3.14152 D18 -1.07070 -0.00152 -0.00196 -0.02573 -0.02766 -1.09836 D19 1.02824 0.00002 0.00004 -0.00338 -0.00329 1.02495 D20 -1.74296 0.00000 -0.00171 -0.10596 -0.10769 -1.85065 D21 1.37072 0.00003 -0.00474 -0.10194 -0.10668 1.26405 D22 2.44754 -0.00039 -0.00005 -0.10814 -0.10818 2.33936 D23 -0.72196 -0.00036 -0.00308 -0.10412 -0.10717 -0.82913 D24 0.37220 -0.00106 0.00263 -0.10862 -0.10601 0.26619 D25 -2.79730 -0.00102 -0.00040 -0.10460 -0.10500 -2.90230 D26 3.10266 0.00043 -0.00293 0.01849 0.01555 3.11821 D27 -0.03515 -0.00008 -0.00271 -0.00018 -0.00291 -0.03806 D28 -0.01041 0.00046 0.00013 0.01481 0.01495 0.00454 D29 3.13496 -0.00005 0.00035 -0.00386 -0.00350 3.13146 Item Value Threshold Converged? Maximum Force 0.004771 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.223497 0.001800 NO RMS Displacement 0.070344 0.001200 NO Predicted change in Energy=-1.246821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032396 0.060535 -0.035563 2 6 0 -0.050821 -0.015594 1.274762 3 1 0 0.974828 0.022055 -0.547835 4 1 0 -0.840386 0.178330 -0.652365 5 1 0 0.844976 -0.122672 1.862014 6 6 0 -1.348412 0.000257 2.050605 7 6 0 -1.729058 -1.426730 2.534325 8 1 0 -2.146660 0.395536 1.431082 9 1 0 -1.259491 0.639210 2.922625 10 1 0 -1.818101 -2.065881 1.662214 11 1 0 -0.930800 -1.821778 3.153862 12 6 0 -3.025907 -1.410822 3.309693 13 6 0 -3.114698 -1.540925 4.615350 14 1 0 -3.917231 -1.256612 2.725823 15 1 0 -4.057569 -1.502416 5.126844 16 1 0 -2.246789 -1.705172 5.228197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315171 0.000000 3 H 1.073351 2.091706 0.000000 4 H 1.075206 2.091612 1.824925 0.000000 5 H 2.072354 1.076467 2.417680 3.041899 0.000000 6 C 2.502471 1.511928 3.485658 2.756056 2.204910 7 C 3.452391 2.528692 4.348527 3.677084 2.962806 8 H 2.647936 2.141497 3.714740 2.468660 3.066615 9 H 3.279439 2.145951 4.173387 3.628858 2.476721 10 H 3.290658 2.734424 4.128468 3.368929 3.302720 11 H 3.826654 2.750941 4.553427 4.300694 2.776547 12 C 4.765380 3.865067 5.739298 4.795811 4.328838 13 C 5.839510 4.782625 6.769462 5.989754 5.027059 14 H 4.995967 4.312173 6.023626 4.789383 4.970976 15 H 6.769127 5.753539 7.736344 6.824546 6.049608 16 H 6.001631 4.827690 6.835545 6.332974 4.836787 6 7 8 9 10 6 C 0.000000 7 C 1.554081 0.000000 8 H 1.085013 2.170757 0.000000 9 H 1.084707 2.153922 1.752468 0.000000 10 H 2.154154 1.084906 2.493982 3.036149 0.000000 11 H 2.170573 1.084944 3.059863 2.493586 1.752684 12 C 2.527931 1.511048 2.750487 2.733620 2.145247 13 C 3.474612 2.502740 3.850524 3.325673 3.267684 14 H 2.938447 2.203115 2.746064 3.270544 2.488479 15 H 4.365869 3.485520 4.573013 4.156246 4.163698 16 H 3.716539 2.757267 4.340631 3.433154 3.609726 11 12 13 14 15 11 H 0.000000 12 C 2.140711 0.000000 13 C 2.642771 1.315125 0.000000 14 H 3.069430 1.076635 2.072488 0.000000 15 H 3.710975 2.091592 1.073367 2.417648 0.000000 16 H 2.459327 2.091489 1.075093 3.041950 1.824913 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 -2.899391 -0.282741 -0.112894 2 6 0 -1.866748 0.508230 0.081238 3 1 0 -3.831985 0.084884 -0.496563 4 1 0 -2.859676 -1.332328 0.117014 5 1 0 -1.945372 1.556581 -0.150190 6 6 0 -0.519431 0.045252 0.587513 7 6 0 0.514093 -0.041269 -0.569858 8 1 0 -0.614197 -0.927195 1.059339 9 1 0 -0.136724 0.737086 1.330136 10 1 0 0.131456 -0.733271 -1.312652 11 1 0 0.608792 0.931214 -1.041465 12 6 0 1.860597 -0.503997 -0.063816 13 6 0 2.910199 0.275253 0.079908 14 1 0 1.924142 -1.542865 0.211607 15 1 0 3.842481 -0.093209 0.463578 16 1 0 2.885172 1.314737 -0.193352 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8714617 1.3982809 1.3791570 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 213.6347904020 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) = -231.692137655 A.U. after 12 cycles Convg = 0.5399D-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 0.000179465 0.001419995 -0.001471141 2 6 -0.001354741 0.000121863 0.001935182 3 1 0.000005069 -0.000235289 -0.000050680 4 1 0.000216490 -0.000364363 0.000079820 5 1 -0.000054833 -0.000783325 0.000037621 6 6 0.000589417 0.000108791 -0.000410619 7 6 -0.000320594 -0.000021524 0.000366479 8 1 0.000073799 -0.000482674 0.000077812 9 1 0.000258828 0.000545525 -0.000501225 10 1 -0.000269745 -0.000433509 0.000484080 11 1 -0.000066163 0.000344876 -0.000115094 12 6 0.001092563 -0.000057528 -0.001919809 13 6 -0.000235642 -0.001377414 0.001421011 14 1 0.000048072 0.000602059 0.000042820 15 1 0.000011816 0.000245129 0.000060470 16 1 -0.000173801 0.000367386 -0.000036727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935182 RMS 0.000682810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001536870 RMS 0.000401818 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= 1.07D+00 RLast= 4.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00202 0.00237 0.00237 0.01260 0.01298 Eigenvalues --- 0.02681 0.02682 0.02697 0.02769 0.04117 Eigenvalues --- 0.04191 0.05385 0.05426 0.08910 0.09318 Eigenvalues --- 0.12593 0.13240 0.14944 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16021 0.20531 0.21952 Eigenvalues --- 0.22002 0.22677 0.27272 0.28521 0.29515 Eigenvalues --- 0.36947 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37256 0.37363 Eigenvalues --- 0.53930 0.582101000.000001000.000001000.00000 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=-4.92916017D-04. Quartic linear search produced a step of 0.34088. Iteration 1 RMS(Cart)= 0.07838368 RMS(Int)= 0.00234543 Iteration 2 RMS(Cart)= 0.00306969 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00002695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48531 0.00151 -0.00039 0.00285 0.00246 2.48778 R2 2.02834 0.00004 0.00039 -0.00007 0.00032 2.02866 R3 2.03185 -0.00026 0.00142 -0.00181 -0.00039 2.03145 R4 2.03423 0.00005 0.00174 -0.00093 0.00082 2.03504 R5 2.85713 -0.00114 -0.00691 -0.00082 -0.00773 2.84940 R6 2.93679 0.00038 -0.00322 0.00444 0.00122 2.93801 R7 2.05038 -0.00027 0.00149 -0.00165 -0.00016 2.05021 R8 2.04980 -0.00006 0.00237 -0.00157 0.00081 2.05061 R9 2.05017 -0.00011 0.00241 -0.00177 0.00065 2.05082 R10 2.05025 -0.00024 0.00151 -0.00155 -0.00004 2.05021 R11 2.85547 -0.00086 -0.00692 0.00042 -0.00649 2.84897 R12 2.48523 0.00154 -0.00045 0.00296 0.00251 2.48774 R13 2.03455 0.00002 0.00179 -0.00106 0.00073 2.03528 R14 2.02837 0.00003 0.00037 -0.00009 0.00028 2.02865 R15 2.03163 -0.00022 0.00144 -0.00168 -0.00024 2.03139 A1 2.12820 -0.00001 0.00370 -0.00227 0.00135 2.12955 A2 2.12530 0.00007 0.00563 -0.00310 0.00245 2.12775 A3 2.02959 -0.00005 -0.00936 0.00571 -0.00373 2.02586 A4 2.09051 -0.00018 0.00177 -0.00232 -0.00056 2.08995 A5 2.17117 0.00055 0.00708 -0.00099 0.00608 2.17726 A6 2.02116 -0.00036 -0.00885 0.00316 -0.00570 2.01546 A7 1.93939 0.00008 -0.00073 0.00151 0.00079 1.94018 A8 1.92009 0.00011 0.00893 -0.00526 0.00367 1.92376 A9 1.92661 -0.00045 0.00146 -0.00678 -0.00532 1.92129 A10 1.90926 -0.00012 -0.00406 0.00358 -0.00051 1.90875 A11 1.88676 0.00038 -0.00009 0.00349 0.00339 1.89016 A12 1.88046 0.00000 -0.00582 0.00375 -0.00211 1.87835 A13 1.88688 0.00033 -0.00029 0.00317 0.00287 1.88975 A14 1.90908 -0.00013 -0.00405 0.00379 -0.00029 1.90879 A15 1.93935 0.00018 -0.00067 0.00220 0.00153 1.94088 A16 1.88063 0.00000 -0.00589 0.00335 -0.00259 1.87804 A17 1.92650 -0.00046 0.00146 -0.00685 -0.00539 1.92111 A18 1.92014 0.00008 0.00912 -0.00539 0.00373 1.92387 A19 2.17286 0.00047 0.00720 -0.00152 0.00568 2.17853 A20 2.01945 -0.00026 -0.00888 0.00393 -0.00496 2.01450 A21 2.09057 -0.00021 0.00169 -0.00253 -0.00085 2.08972 A22 2.12805 -0.00001 0.00367 -0.00223 0.00136 2.12941 A23 2.12533 0.00007 0.00563 -0.00308 0.00246 2.12779 A24 2.02972 -0.00006 -0.00932 0.00565 -0.00376 2.02595 D1 -0.00317 0.00017 -0.00507 0.01046 0.00539 0.00221 D2 -3.11550 0.00024 -0.00475 0.01693 0.01219 -3.10331 D3 -3.13000 -0.00032 0.00115 -0.01781 -0.01666 3.13653 D4 0.04086 -0.00026 0.00147 -0.01133 -0.00986 0.03100 D5 1.80044 0.00028 0.04447 0.11531 0.15979 1.96023 D6 -0.31663 0.00030 0.04409 0.11335 0.15743 -0.15920 D7 -2.38962 0.00051 0.04485 0.11620 0.16105 -2.22856 D8 -1.31295 0.00033 0.04463 0.12163 0.16627 -1.14668 D9 2.85317 0.00036 0.04424 0.11967 0.16391 3.01708 D10 0.78019 0.00057 0.04501 0.12253 0.16753 0.94771 D11 -1.02501 -0.00024 0.00139 -0.00638 -0.00500 -1.03001 D12 1.01829 -0.00013 -0.00813 0.00148 -0.00663 1.01166 D13 -3.14158 0.00000 0.00018 -0.00131 -0.00114 3.14047 D14 1.09838 -0.00013 0.00940 -0.00959 -0.00022 1.09816 D15 -3.14150 -0.00002 -0.00012 -0.00174 -0.00185 3.13984 D16 -1.01819 0.00011 0.00819 -0.00453 0.00364 -1.01455 D17 3.14152 0.00001 0.00009 -0.00120 -0.00111 3.14041 D18 -1.09836 0.00012 -0.00943 0.00666 -0.00275 -1.10111 D19 1.02495 0.00025 -0.00112 0.00386 0.00275 1.02769 D20 -1.85065 -0.00021 -0.03671 -0.08533 -0.12205 -1.97270 D21 1.26405 -0.00025 -0.03636 -0.09076 -0.12713 1.13691 D22 2.33936 -0.00043 -0.03688 -0.08622 -0.12309 2.21627 D23 -0.82913 -0.00048 -0.03653 -0.09164 -0.12817 -0.95730 D24 0.26619 -0.00019 -0.03614 -0.08274 -0.11887 0.14732 D25 -2.90230 -0.00024 -0.03579 -0.08817 -0.12395 -3.02625 D26 3.11821 -0.00024 0.00530 -0.01721 -0.01191 3.10630 D27 -0.03806 0.00027 -0.00099 0.01173 0.01074 -0.02732 D28 0.00454 -0.00019 0.00510 -0.01167 -0.00657 -0.00203 D29 3.13146 0.00032 -0.00119 0.01727 0.01607 -3.13565 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.267122 0.001800 NO RMS Displacement 0.078187 0.001200 NO Predicted change in Energy=-3.970613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050066 0.117158 -0.055581 2 6 0 -0.063091 -0.049517 1.245388 3 1 0 0.996864 0.052452 -0.557411 4 1 0 -0.802123 0.319685 -0.678781 5 1 0 0.813568 -0.255610 1.835902 6 6 0 -1.364810 -0.018807 2.005758 7 6 0 -1.714416 -1.421880 2.577022 8 1 0 -2.168874 0.316964 1.359380 9 1 0 -1.296106 0.678833 2.834065 10 1 0 -1.784224 -2.119017 1.748235 11 1 0 -0.909568 -1.758460 3.221997 12 6 0 -3.015054 -1.391861 3.338820 13 6 0 -3.129741 -1.572417 4.637780 14 1 0 -3.890793 -1.176177 2.750144 15 1 0 -4.076757 -1.510017 5.139481 16 1 0 -2.278665 -1.784007 5.259434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316475 0.000000 3 H 1.073521 2.093797 0.000000 4 H 1.074998 2.094016 1.822773 0.000000 5 H 2.073548 1.076899 2.420009 3.043855 0.000000 6 C 2.503893 1.507839 3.486032 2.763682 2.197785 7 C 3.523157 2.526560 4.398792 3.803364 2.880998 8 H 2.639267 2.140473 3.710250 2.454000 3.074065 9 H 3.236930 2.138859 4.141518 3.565542 2.514009 10 H 3.408644 2.738245 4.214941 3.578015 3.198202 11 H 3.896327 2.746634 4.604108 4.421120 2.673765 12 C 4.816021 3.859849 5.775997 4.895668 4.267104 13 C 5.915528 4.819947 6.830745 6.104398 5.013401 14 H 5.007512 4.264382 6.028154 4.851289 4.879989 15 H 6.831327 5.779839 7.787009 6.922658 6.033444 16 H 6.106292 4.902019 6.923681 6.470556 4.859884 6 7 8 9 10 6 C 0.000000 7 C 1.554729 0.000000 8 H 1.084926 2.170890 0.000000 9 H 1.085134 2.157325 1.751390 0.000000 10 H 2.157106 1.085247 2.496631 3.040601 0.000000 11 H 2.170916 1.084924 3.059833 2.498060 1.751285 12 C 2.526982 1.507613 2.748506 2.738126 2.138611 13 C 3.529338 2.504501 3.903964 3.418148 3.233984 14 H 2.876492 2.197033 2.669963 3.190690 2.516028 15 H 4.404382 3.486346 4.611620 4.223509 4.138494 16 H 3.812804 2.764931 4.431315 3.593525 3.561632 11 12 13 14 15 11 H 0.000000 12 C 2.140354 0.000000 13 C 2.639738 1.316454 0.000000 14 H 3.073987 1.077022 2.073494 0.000000 15 H 3.710734 2.093693 1.073516 2.419703 0.000000 16 H 2.454837 2.093993 1.074967 3.043838 1.822798 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 -2.944251 -0.226875 -0.146025 2 6 0 -1.867126 0.462647 0.166169 3 1 0 -3.859023 0.250021 -0.443027 4 1 0 -2.956983 -1.301586 -0.124685 5 1 0 -1.891924 1.538598 0.128404 6 6 0 -0.539101 -0.142623 0.545086 7 6 0 0.537358 0.141527 -0.540122 8 1 0 -0.640151 -1.214430 0.679557 9 1 0 -0.193804 0.275277 1.485110 10 1 0 0.192208 -0.277616 -1.479777 11 1 0 0.637165 1.213284 -0.675894 12 6 0 1.866005 -0.461940 -0.161411 13 6 0 2.946995 0.227506 0.137212 14 1 0 1.888546 -1.537686 -0.114105 15 1 0 3.862538 -0.249255 0.432030 16 1 0 2.962147 1.301939 0.106938 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6670452 1.3711648 1.3551235 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 213.2383185740 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) = -231.692489391 A.U. after 12 cycles Convg = 0.9638D-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 -0.000047928 -0.000482115 -0.000326713 2 6 0.000015578 -0.000844925 -0.001126949 3 1 0.000220137 0.000589307 0.000491943 4 1 -0.000056808 0.000041910 0.000447436 5 1 0.000084945 0.000176674 -0.000115504 6 6 -0.000620002 0.000066365 0.000749435 7 6 0.000787479 -0.000037824 -0.000712953 8 1 0.000334116 -0.000190171 -0.000252973 9 1 0.000031758 0.000087980 0.000242199 10 1 -0.000056761 -0.000045769 -0.000197437 11 1 -0.000332384 0.000182622 0.000268444 12 6 -0.000282534 0.000723126 0.000954842 13 6 0.000145893 0.000591389 0.000326146 14 1 -0.000075060 -0.000212090 0.000181633 15 1 -0.000210380 -0.000537576 -0.000488703 16 1 0.000061952 -0.000108903 -0.000440844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126949 RMS 0.000425677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000778834 RMS 0.000286391 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= 8.86D-01 RLast= 5.03D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00185 0.00237 0.00237 0.01263 0.01395 Eigenvalues --- 0.02677 0.02682 0.02682 0.03184 0.04102 Eigenvalues --- 0.04250 0.05378 0.05434 0.08930 0.09319 Eigenvalues --- 0.12605 0.13354 0.15169 0.15995 0.16000 Eigenvalues --- 0.16000 0.16004 0.16019 0.20453 0.21949 Eigenvalues --- 0.22004 0.22659 0.27534 0.28519 0.29630 Eigenvalues --- 0.36957 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37256 0.37361 Eigenvalues --- 0.53930 0.587771000.000001000.000001000.00000 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=-1.25833566D-04. Quartic linear search produced a step of 0.01342. Iteration 1 RMS(Cart)= 0.02553692 RMS(Int)= 0.00025891 Iteration 2 RMS(Cart)= 0.00043070 RMS(Int)= 0.00003375 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 -0.00058 0.00003 -0.00137 -0.00134 2.48644 R2 2.02866 -0.00007 0.00000 -0.00012 -0.00012 2.02854 R3 2.03145 -0.00021 -0.00001 -0.00065 -0.00065 2.03080 R4 2.03504 -0.00003 0.00001 0.00000 0.00001 2.03506 R5 2.84940 0.00051 -0.00010 0.00080 0.00069 2.85009 R6 2.93801 -0.00055 0.00002 -0.00121 -0.00119 2.93682 R7 2.05021 -0.00016 0.00000 -0.00031 -0.00031 2.04990 R8 2.05061 0.00024 0.00001 0.00082 0.00083 2.05144 R9 2.05082 0.00018 0.00001 0.00064 0.00064 2.05146 R10 2.05021 -0.00014 0.00000 -0.00026 -0.00027 2.04994 R11 2.84897 0.00059 -0.00009 0.00122 0.00114 2.85011 R12 2.48774 -0.00059 0.00003 -0.00138 -0.00135 2.48639 R13 2.03528 -0.00008 0.00001 -0.00015 -0.00014 2.03513 R14 2.02865 -0.00007 0.00000 -0.00013 -0.00013 2.02852 R15 2.03139 -0.00018 0.00000 -0.00057 -0.00057 2.03082 A1 2.12955 -0.00030 0.00002 -0.00165 -0.00169 2.12786 A2 2.12775 -0.00025 0.00003 -0.00136 -0.00139 2.12637 A3 2.02586 0.00055 -0.00005 0.00313 0.00302 2.02888 A4 2.08995 -0.00025 -0.00001 -0.00132 -0.00144 2.08851 A5 2.17726 0.00019 0.00008 0.00204 0.00201 2.17927 A6 2.01546 0.00007 -0.00008 0.00010 -0.00008 2.01538 A7 1.94018 0.00028 0.00001 0.00145 0.00146 1.94164 A8 1.92376 -0.00037 0.00005 -0.00402 -0.00397 1.91979 A9 1.92129 0.00004 -0.00007 0.00031 0.00023 1.92152 A10 1.90875 0.00006 -0.00001 0.00081 0.00081 1.90956 A11 1.89016 -0.00017 0.00005 -0.00008 -0.00003 1.89013 A12 1.87835 0.00016 -0.00003 0.00160 0.00157 1.87992 A13 1.88975 -0.00014 0.00004 0.00008 0.00012 1.88987 A14 1.90879 0.00006 0.00000 0.00085 0.00085 1.90963 A15 1.94088 0.00025 0.00002 0.00135 0.00137 1.94225 A16 1.87804 0.00016 -0.00003 0.00171 0.00168 1.87972 A17 1.92111 0.00002 -0.00007 0.00007 0.00000 1.92110 A18 1.92387 -0.00035 0.00005 -0.00397 -0.00392 1.91995 A19 2.17853 -0.00002 0.00008 0.00100 0.00100 2.17953 A20 2.01450 0.00023 -0.00007 0.00094 0.00079 2.01528 A21 2.08972 -0.00020 -0.00001 -0.00128 -0.00138 2.08834 A22 2.12941 -0.00030 0.00002 -0.00162 -0.00167 2.12774 A23 2.12779 -0.00024 0.00003 -0.00133 -0.00135 2.12644 A24 2.02595 0.00054 -0.00005 0.00309 0.00298 2.02893 D1 0.00221 -0.00038 0.00007 -0.00524 -0.00518 -0.00296 D2 -3.10331 -0.00078 0.00016 -0.03398 -0.03381 -3.13712 D3 3.13653 0.00028 -0.00022 0.01569 0.01545 -3.13120 D4 0.03100 -0.00012 -0.00013 -0.01305 -0.01318 0.01782 D5 1.96023 0.00024 0.00214 0.05481 0.05696 2.01719 D6 -0.15920 0.00023 0.00211 0.05554 0.05766 -0.10154 D7 -2.22856 0.00024 0.00216 0.05586 0.05802 -2.17054 D8 -1.14668 -0.00013 0.00223 0.02720 0.02943 -1.11725 D9 3.01708 -0.00014 0.00220 0.02793 0.03013 3.04721 D10 0.94771 -0.00014 0.00225 0.02825 0.03049 0.97820 D11 -1.03001 0.00010 -0.00007 0.00205 0.00199 -1.02802 D12 1.01166 0.00025 -0.00009 0.00461 0.00452 1.01618 D13 3.14047 0.00001 -0.00002 0.00108 0.00106 3.14153 D14 1.09816 -0.00014 0.00000 -0.00149 -0.00150 1.09667 D15 3.13984 0.00001 -0.00002 0.00106 0.00104 3.14087 D16 -1.01455 -0.00023 0.00005 -0.00247 -0.00242 -1.01697 D17 3.14041 -0.00001 -0.00001 0.00082 0.00081 3.14121 D18 -1.10111 0.00014 -0.00004 0.00338 0.00334 -1.09776 D19 1.02769 -0.00010 0.00004 -0.00015 -0.00011 1.02758 D20 -1.97270 -0.00019 -0.00164 -0.04048 -0.04212 -2.01482 D21 1.13691 0.00013 -0.00171 -0.01641 -0.01811 1.11880 D22 2.21627 -0.00020 -0.00165 -0.04149 -0.04315 2.17312 D23 -0.95730 0.00013 -0.00172 -0.01743 -0.01914 -0.97645 D24 0.14732 -0.00019 -0.00160 -0.04120 -0.04280 0.10452 D25 -3.02625 0.00013 -0.00166 -0.01713 -0.01879 -3.04505 D26 3.10630 0.00071 -0.00016 0.03055 0.03038 3.13669 D27 -0.02732 0.00003 0.00014 0.00905 0.00919 -0.01813 D28 -0.00203 0.00036 -0.00009 0.00549 0.00541 0.00338 D29 -3.13565 -0.00031 0.00022 -0.01601 -0.01579 3.13174 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.075548 0.001800 NO RMS Displacement 0.025454 0.001200 NO Predicted change in Energy=-6.450398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056855 0.128784 -0.064881 2 6 0 -0.064432 -0.071465 1.229890 3 1 0 1.008398 0.082719 -0.559611 4 1 0 -0.790268 0.359663 -0.684521 5 1 0 0.809592 -0.291307 1.819364 6 6 0 -1.365928 -0.028204 1.990757 7 6 0 -1.713474 -1.418625 2.591723 8 1 0 -2.168529 0.291881 1.334950 9 1 0 -1.298808 0.687519 2.804209 10 1 0 -1.780914 -2.134075 1.778037 11 1 0 -0.910566 -1.739115 3.246994 12 6 0 -3.014845 -1.376240 3.352870 13 6 0 -3.135787 -1.574409 4.647968 14 1 0 -3.889265 -1.158093 2.763282 15 1 0 -4.087395 -1.528619 5.142576 16 1 0 -2.288357 -1.803092 5.268023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315767 0.000000 3 H 1.073459 2.092140 0.000000 4 H 1.074652 2.092291 1.824144 0.000000 5 H 2.072069 1.076906 2.416390 3.041834 0.000000 6 C 2.504916 1.508205 3.486274 2.763863 2.198064 7 C 3.547687 2.527601 4.426457 3.840363 2.869363 8 H 2.634096 2.137822 3.704858 2.445907 3.073104 9 H 3.222063 2.139678 4.123623 3.540811 2.524554 10 H 3.448808 2.738820 4.261342 3.642019 3.179343 11 H 3.923451 2.750583 4.635919 4.458268 2.663310 12 C 4.835438 3.861919 5.798496 4.925711 4.260873 13 C 5.941783 4.834803 6.858515 6.138203 5.021292 14 H 5.022591 4.261619 6.047176 4.877982 4.870478 15 H 6.858528 5.797986 7.815271 6.956416 6.046086 16 H 6.137754 4.924519 6.956018 6.508038 4.876067 6 7 8 9 10 6 C 0.000000 7 C 1.554097 0.000000 8 H 1.084760 2.170802 0.000000 9 H 1.085573 2.157067 1.752617 0.000000 10 H 2.156886 1.085588 2.496364 3.040863 0.000000 11 H 2.170876 1.084783 3.059955 2.497067 1.752522 12 C 2.528138 1.508214 2.751523 2.739510 2.139392 13 C 3.547383 2.505073 3.923610 3.448225 3.222641 14 H 2.870657 2.198039 2.665237 3.180947 2.523567 15 H 4.426239 3.486324 4.636193 4.260920 4.123900 16 H 3.839476 2.764216 4.457839 3.640430 3.542181 11 12 13 14 15 11 H 0.000000 12 C 2.137961 0.000000 13 C 2.634667 1.315742 0.000000 14 H 3.073143 1.076946 2.071977 0.000000 15 H 3.705372 2.092040 1.073448 2.416110 0.000000 16 H 2.446826 2.092318 1.074663 3.041818 1.824174 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 2.959502 -0.214341 0.148799 2 6 0 1.869766 0.449994 -0.171167 3 1 0 3.877261 0.285352 0.394437 4 1 0 2.983628 -1.288567 0.167061 5 1 0 1.887427 1.526631 -0.187568 6 6 0 0.546191 -0.182449 -0.521663 7 6 0 -0.546157 0.182177 0.521909 8 1 0 0.651907 -1.260916 -0.571025 9 1 0 0.214774 0.161860 -1.496385 10 1 0 -0.214673 -0.162578 1.496467 11 1 0 -0.651424 1.260685 0.571858 12 6 0 -1.870143 -0.449813 0.172114 13 6 0 -2.959252 0.214514 -0.149892 14 1 0 -1.888495 -1.526452 0.190116 15 1 0 -3.877048 -0.285237 -0.395230 16 1 0 -2.982802 1.288725 -0.170335 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9926346 1.3620828 1.3445090 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 213.0769252399 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) = -231.692516899 A.U. after 12 cycles Convg = 0.4052D-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 0.000063925 0.000681696 -0.000550856 2 6 0.000483335 0.001058067 0.000552702 3 1 -0.000048359 -0.000385381 0.000074302 4 1 -0.000102105 -0.000317342 -0.000026466 5 1 0.000000006 -0.000376714 -0.000048602 6 6 -0.000282796 -0.001089859 0.000212262 7 6 0.000253933 0.000969229 -0.000209031 8 1 -0.000015719 -0.000051332 0.000010133 9 1 0.000255627 0.000042543 -0.000097910 10 1 -0.000230020 -0.000044495 0.000098507 11 1 -0.000002787 0.000081647 0.000004657 12 6 -0.000499119 -0.000902808 -0.000604886 13 6 -0.000035090 -0.000699628 0.000576572 14 1 0.000019418 0.000348419 0.000051988 15 1 0.000044968 0.000377941 -0.000062185 16 1 0.000094784 0.000308018 0.000018813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089859 RMS 0.000407875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000580406 RMS 0.000215780 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= 4.26D-01 RLast= 1.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00237 0.01260 0.01610 Eigenvalues --- 0.02598 0.02682 0.02682 0.03963 0.04098 Eigenvalues --- 0.04544 0.05370 0.05400 0.08945 0.09414 Eigenvalues --- 0.12612 0.13526 0.14619 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20600 0.21955 Eigenvalues --- 0.21972 0.22541 0.27208 0.28515 0.29487 Eigenvalues --- 0.36952 0.37171 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37247 0.37363 Eigenvalues --- 0.53931 0.593821000.000001000.000001000.00000 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=-1.14637728D-05. Quartic linear search produced a step of -0.36042. Iteration 1 RMS(Cart)= 0.00725330 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48644 0.00048 0.00048 0.00023 0.00071 2.48715 R2 2.02854 -0.00006 0.00004 -0.00021 -0.00016 2.02838 R3 2.03080 0.00003 0.00024 -0.00020 0.00003 2.03083 R4 2.03506 0.00005 0.00000 0.00004 0.00003 2.03509 R5 2.85009 0.00032 -0.00025 0.00168 0.00143 2.85153 R6 2.93682 -0.00036 0.00043 -0.00183 -0.00140 2.93541 R7 2.04990 -0.00001 0.00011 -0.00025 -0.00014 2.04976 R8 2.05144 -0.00003 -0.00030 0.00021 -0.00009 2.05135 R9 2.05146 -0.00003 -0.00023 0.00014 -0.00009 2.05137 R10 2.04994 -0.00002 0.00010 -0.00026 -0.00017 2.04978 R11 2.85011 0.00030 -0.00041 0.00173 0.00132 2.85144 R12 2.48639 0.00052 0.00048 0.00026 0.00074 2.48713 R13 2.03513 0.00003 0.00005 -0.00007 -0.00001 2.03512 R14 2.02852 -0.00005 0.00005 -0.00020 -0.00015 2.02837 R15 2.03082 0.00002 0.00021 -0.00019 0.00002 2.03084 A1 2.12786 -0.00013 0.00061 -0.00140 -0.00079 2.12708 A2 2.12637 0.00001 0.00050 -0.00068 -0.00017 2.12620 A3 2.02888 0.00012 -0.00109 0.00211 0.00103 2.02991 A4 2.08851 0.00004 0.00052 -0.00050 0.00003 2.08855 A5 2.17927 -0.00012 -0.00072 -0.00011 -0.00081 2.17846 A6 2.01538 0.00008 0.00003 0.00060 0.00065 2.01603 A7 1.94164 0.00058 -0.00053 0.00209 0.00157 1.94320 A8 1.91979 -0.00010 0.00143 -0.00170 -0.00028 1.91951 A9 1.92152 -0.00039 -0.00008 -0.00130 -0.00138 1.92014 A10 1.90956 -0.00024 -0.00029 -0.00057 -0.00086 1.90870 A11 1.89013 0.00002 0.00001 0.00041 0.00042 1.89054 A12 1.87992 0.00012 -0.00057 0.00107 0.00051 1.88042 A13 1.88987 0.00004 -0.00004 0.00066 0.00062 1.89049 A14 1.90963 -0.00022 -0.00031 -0.00063 -0.00094 1.90870 A15 1.94225 0.00046 -0.00050 0.00161 0.00111 1.94336 A16 1.87972 0.00011 -0.00060 0.00128 0.00068 1.88040 A17 1.92110 -0.00033 0.00000 -0.00109 -0.00109 1.92001 A18 1.91995 -0.00008 0.00141 -0.00179 -0.00038 1.91957 A19 2.17953 -0.00017 -0.00036 -0.00069 -0.00104 2.17849 A20 2.01528 0.00010 -0.00028 0.00101 0.00074 2.01602 A21 2.08834 0.00008 0.00050 -0.00033 0.00018 2.08852 A22 2.12774 -0.00011 0.00060 -0.00134 -0.00073 2.12702 A23 2.12644 0.00000 0.00049 -0.00071 -0.00021 2.12623 A24 2.02893 0.00011 -0.00107 0.00206 0.00100 2.02993 D1 -0.00296 0.00016 0.00187 -0.00353 -0.00166 -0.00462 D2 -3.13712 0.00048 0.01219 -0.00159 0.01059 -3.12654 D3 -3.13120 -0.00044 -0.00557 -0.00606 -0.01163 3.14035 D4 0.01782 -0.00012 0.00475 -0.00413 0.00062 0.01844 D5 2.01719 -0.00021 -0.02053 0.00352 -0.01701 2.00017 D6 -0.10154 -0.00023 -0.02078 0.00400 -0.01679 -0.11832 D7 -2.17054 -0.00007 -0.02091 0.00452 -0.01639 -2.18693 D8 -1.11725 0.00009 -0.01061 0.00538 -0.00522 -1.12247 D9 3.04721 0.00008 -0.01086 0.00586 -0.00499 3.04222 D10 0.97820 0.00023 -0.01099 0.00639 -0.00460 0.97361 D11 -1.02802 -0.00011 -0.00072 0.00078 0.00007 -1.02796 D12 1.01618 -0.00007 -0.00163 0.00234 0.00071 1.01689 D13 3.14153 -0.00002 -0.00038 0.00070 0.00032 -3.14134 D14 1.09667 -0.00002 0.00054 -0.00037 0.00016 1.09683 D15 3.14087 0.00002 -0.00037 0.00118 0.00081 -3.14150 D16 -1.01697 0.00008 0.00087 -0.00045 0.00042 -1.01655 D17 3.14121 0.00000 -0.00029 0.00082 0.00053 -3.14144 D18 -1.09776 0.00003 -0.00121 0.00238 0.00117 -1.09659 D19 1.02758 0.00009 0.00004 0.00075 0.00079 1.02837 D20 -2.01482 0.00021 0.01518 -0.00104 0.01414 -2.00068 D21 1.11880 -0.00008 0.00653 -0.00356 0.00297 1.12176 D22 2.17312 0.00007 0.01555 -0.00219 0.01337 2.18648 D23 -0.97645 -0.00021 0.00690 -0.00471 0.00219 -0.97426 D24 0.10452 0.00019 0.01543 -0.00199 0.01343 0.11795 D25 -3.04505 -0.00009 0.00677 -0.00451 0.00226 -3.04279 D26 3.13669 -0.00046 -0.01095 0.00067 -0.01027 3.12641 D27 -0.01813 0.00013 -0.00331 0.00254 -0.00077 -0.01890 D28 0.00338 -0.00017 -0.00195 0.00328 0.00133 0.00471 D29 3.13174 0.00042 0.00569 0.00515 0.01084 -3.14060 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.024328 0.001800 NO RMS Displacement 0.007263 0.001200 NO Predicted change in Energy=-1.850499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055141 0.127539 -0.062728 2 6 0 -0.062787 -0.064143 1.234030 3 1 0 1.005496 0.076618 -0.559073 4 1 0 -0.794816 0.346789 -0.682740 5 1 0 0.812359 -0.283016 1.822230 6 6 0 -1.364928 -0.026499 1.995599 7 6 0 -1.714089 -1.419635 2.587349 8 1 0 -2.167393 0.297879 1.341861 9 1 0 -1.296714 0.684186 2.813305 10 1 0 -1.782135 -2.130313 1.769608 11 1 0 -0.911655 -1.743972 3.241160 12 6 0 -3.016343 -1.382308 3.348641 13 6 0 -3.134586 -1.574577 4.645275 14 1 0 -3.891345 -1.162949 2.760381 15 1 0 -4.085067 -1.523732 5.141380 16 1 0 -2.284861 -1.794546 5.265356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316142 0.000000 3 H 1.073372 2.091952 0.000000 4 H 1.074669 2.092545 1.824667 0.000000 5 H 2.072438 1.076924 2.416039 3.042128 0.000000 6 C 2.505400 1.508964 3.486530 2.763670 2.199190 7 C 3.542150 2.528957 4.419829 3.828681 2.874065 8 H 2.634681 2.138236 3.705366 2.446502 3.073617 9 H 3.226287 2.139317 4.128225 3.547967 2.523073 10 H 3.439613 2.740814 4.250199 3.622823 3.185385 11 H 3.918281 2.751540 4.629448 4.447688 2.668330 12 C 4.832296 3.864275 5.794297 4.917010 4.265833 13 C 5.936063 4.832592 6.852150 6.128125 5.021562 14 H 5.020961 4.265557 6.044366 4.870614 4.876397 15 H 6.852062 5.794525 7.808337 6.945860 6.044909 16 H 6.128498 4.917671 6.946343 6.495029 4.871613 6 7 8 9 10 6 C 0.000000 7 C 1.553354 0.000000 8 H 1.084687 2.169464 0.000000 9 H 1.085527 2.156691 1.752844 0.000000 10 H 2.156657 1.085539 2.495497 3.040780 0.000000 11 H 2.169468 1.084696 3.058328 2.495451 1.752844 12 C 2.529053 1.508914 2.751528 2.741186 2.139187 13 C 3.542459 2.505370 3.918430 3.440333 3.226054 14 H 2.873881 2.199152 2.668000 3.185407 2.523131 15 H 4.420046 3.486467 4.629479 4.250852 4.127988 16 H 3.829305 2.763704 4.448129 3.623961 3.547637 11 12 13 14 15 11 H 0.000000 12 C 2.138238 0.000000 13 C 2.634701 1.316134 0.000000 14 H 3.073644 1.076938 2.072425 0.000000 15 H 3.705386 2.091910 1.073369 2.415957 0.000000 16 H 2.446552 2.092559 1.074672 3.042138 1.824679 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 2.956220 0.219215 -0.146699 2 6 0 1.870416 -0.454258 0.169045 3 1 0 3.873082 -0.273913 -0.408076 4 1 0 2.974494 1.293703 -0.154045 5 1 0 1.890724 -1.530978 0.164014 6 6 0 0.543962 0.169027 0.528224 7 6 0 -0.543886 -0.169221 -0.527751 8 1 0 0.648915 1.245955 0.604096 9 1 0 0.209343 -0.199472 1.492904 10 1 0 -0.209140 0.199165 -1.492443 11 1 0 -0.648901 -1.246156 -0.603556 12 6 0 -1.870305 0.454245 -0.168967 13 6 0 -2.956393 -0.219025 0.146197 14 1 0 -1.890328 1.530983 -0.163513 15 1 0 -3.873178 0.274323 0.407416 16 1 0 -2.975085 -1.293513 0.152910 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8994078 1.3637682 1.3465991 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 213.0860110979 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) = -231.692534760 A.U. after 12 cycles Convg = 0.7295D-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 -0.000055075 0.000023344 -0.000023807 2 6 -0.000023514 -0.000039543 0.000057091 3 1 -0.000000425 -0.000051670 0.000003043 4 1 0.000013403 0.000053146 0.000012835 5 1 0.000005566 0.000070682 0.000037836 6 6 -0.000102696 -0.000288756 0.000027343 7 6 0.000113302 0.000249117 -0.000050318 8 1 0.000000405 0.000096451 -0.000035516 9 1 0.000043685 0.000042809 -0.000047412 10 1 -0.000033551 -0.000037871 0.000046625 11 1 -0.000007252 -0.000094910 0.000034414 12 6 0.000010536 0.000090331 -0.000047649 13 6 0.000045688 -0.000055942 0.000029149 14 1 0.000002402 -0.000073040 -0.000034325 15 1 0.000000165 0.000048788 0.000003295 16 1 -0.000012639 -0.000032938 -0.000012604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288756 RMS 0.000072512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122525 RMS 0.000038667 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= 9.65D-01 RLast= 4.46D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00237 0.00237 0.01261 0.01680 Eigenvalues --- 0.02681 0.02682 0.02797 0.04087 0.04093 Eigenvalues --- 0.04433 0.05369 0.05411 0.08910 0.08959 Eigenvalues --- 0.12619 0.13576 0.14599 0.15918 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20529 0.21910 Eigenvalues --- 0.21985 0.22543 0.27710 0.28521 0.29390 Eigenvalues --- 0.36947 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37252 0.37384 Eigenvalues --- 0.53929 0.592721000.000001000.000001000.00000 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=-1.17532069D-06. Quartic linear search produced a step of -0.03410. Iteration 1 RMS(Cart)= 0.00064738 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 0.00001 -0.00002 0.00009 0.00006 2.48721 R2 2.02838 0.00000 0.00001 -0.00001 -0.00001 2.02837 R3 2.03083 -0.00001 0.00000 -0.00001 -0.00001 2.03082 R4 2.03509 0.00001 0.00000 0.00003 0.00003 2.03513 R5 2.85153 -0.00010 -0.00005 -0.00020 -0.00025 2.85128 R6 2.93541 -0.00012 0.00005 -0.00056 -0.00052 2.93490 R7 2.04976 0.00005 0.00000 0.00011 0.00012 2.04988 R8 2.05135 0.00000 0.00000 -0.00001 -0.00001 2.05134 R9 2.05137 -0.00001 0.00000 -0.00002 -0.00002 2.05135 R10 2.04978 0.00004 0.00001 0.00009 0.00010 2.04988 R11 2.85144 -0.00007 -0.00005 -0.00012 -0.00017 2.85127 R12 2.48713 0.00002 -0.00003 0.00012 0.00009 2.48722 R13 2.03512 0.00000 0.00000 0.00001 0.00001 2.03513 R14 2.02837 0.00000 0.00001 -0.00001 0.00000 2.02837 R15 2.03084 -0.00001 0.00000 -0.00002 -0.00002 2.03081 A1 2.12708 -0.00002 0.00003 -0.00018 -0.00015 2.12692 A2 2.12620 0.00001 0.00001 0.00004 0.00005 2.12625 A3 2.02991 0.00001 -0.00004 0.00013 0.00010 2.03001 A4 2.08855 0.00005 0.00000 0.00025 0.00025 2.08879 A5 2.17846 -0.00004 0.00003 -0.00023 -0.00021 2.17825 A6 2.01603 0.00000 -0.00002 -0.00001 -0.00003 2.01600 A7 1.94320 -0.00001 -0.00005 0.00017 0.00011 1.94332 A8 1.91951 -0.00003 0.00001 -0.00012 -0.00011 1.91940 A9 1.92014 -0.00005 0.00005 -0.00086 -0.00082 1.91933 A10 1.90870 0.00007 0.00003 0.00074 0.00077 1.90947 A11 1.89054 0.00004 -0.00001 0.00035 0.00033 1.89088 A12 1.88042 -0.00003 -0.00002 -0.00027 -0.00029 1.88014 A13 1.89049 0.00005 -0.00002 0.00041 0.00039 1.89087 A14 1.90870 0.00008 0.00003 0.00071 0.00074 1.90944 A15 1.94336 -0.00004 -0.00004 -0.00001 -0.00005 1.94332 A16 1.88040 -0.00003 -0.00002 -0.00024 -0.00026 1.88013 A17 1.92001 -0.00003 0.00004 -0.00066 -0.00062 1.91939 A18 1.91957 -0.00002 0.00001 -0.00020 -0.00019 1.91938 A19 2.17849 -0.00004 0.00004 -0.00025 -0.00022 2.17827 A20 2.01602 -0.00001 -0.00003 0.00000 -0.00003 2.01599 A21 2.08852 0.00005 -0.00001 0.00027 0.00027 2.08878 A22 2.12702 -0.00001 0.00002 -0.00012 -0.00009 2.12692 A23 2.12623 0.00000 0.00001 0.00001 0.00002 2.12625 A24 2.02993 0.00001 -0.00003 0.00011 0.00008 2.03001 D1 -0.00462 0.00005 0.00006 0.00203 0.00209 -0.00253 D2 -3.12654 0.00003 -0.00036 0.00150 0.00114 -3.12540 D3 3.14035 0.00006 0.00040 0.00147 0.00187 -3.14096 D4 0.01844 0.00004 -0.00002 0.00094 0.00092 0.01936 D5 2.00017 0.00003 0.00058 0.00020 0.00078 2.00096 D6 -0.11832 -0.00004 0.00057 -0.00076 -0.00019 -0.11851 D7 -2.18693 0.00004 0.00056 0.00017 0.00073 -2.18620 D8 -1.12247 0.00001 0.00018 -0.00031 -0.00013 -1.12261 D9 3.04222 -0.00006 0.00017 -0.00127 -0.00110 3.04111 D10 0.97361 0.00002 0.00016 -0.00034 -0.00018 0.97342 D11 -1.02796 -0.00004 0.00000 -0.00092 -0.00092 -1.02888 D12 1.01689 -0.00001 -0.00002 -0.00059 -0.00061 1.01628 D13 -3.14134 -0.00001 -0.00001 -0.00036 -0.00037 3.14148 D14 1.09683 -0.00003 -0.00001 -0.00047 -0.00047 1.09636 D15 -3.14150 0.00000 -0.00003 -0.00013 -0.00016 3.14152 D16 -1.01655 0.00000 -0.00001 0.00009 0.00008 -1.01647 D17 -3.14144 0.00000 -0.00002 -0.00018 -0.00020 3.14155 D18 -1.09659 0.00004 -0.00004 0.00015 0.00012 -1.09648 D19 1.02837 0.00003 -0.00003 0.00038 0.00035 1.02872 D20 -2.00068 -0.00003 -0.00048 0.00007 -0.00041 -2.00110 D21 1.12176 0.00000 -0.00010 0.00109 0.00099 1.12275 D22 2.18648 -0.00004 -0.00046 0.00000 -0.00045 2.18603 D23 -0.97426 -0.00002 -0.00007 0.00102 0.00095 -0.97331 D24 0.11795 0.00003 -0.00046 0.00082 0.00036 0.11832 D25 -3.04279 0.00006 -0.00008 0.00184 0.00176 -3.04102 D26 3.12641 -0.00003 0.00035 -0.00119 -0.00084 3.12557 D27 -0.01890 -0.00002 0.00003 -0.00013 -0.00010 -0.01900 D28 0.00471 -0.00005 -0.00005 -0.00225 -0.00229 0.00242 D29 -3.14060 -0.00004 -0.00037 -0.00118 -0.00155 3.14103 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-6.099438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055153 0.127838 -0.062540 2 6 0 -0.062920 -0.064337 1.234166 3 1 0 1.005488 0.076033 -0.558825 4 1 0 -0.794579 0.348162 -0.682467 5 1 0 0.812146 -0.282600 1.822745 6 6 0 -1.365180 -0.026893 1.995281 7 6 0 -1.714124 -1.419646 2.587345 8 1 0 -2.167358 0.297968 1.341328 9 1 0 -1.296593 0.684226 2.812570 10 1 0 -1.782756 -2.130755 1.770041 11 1 0 -0.911897 -1.744511 3.241235 12 6 0 -3.016296 -1.382161 3.348592 13 6 0 -3.134289 -1.574508 4.645286 14 1 0 -3.891428 -1.163978 2.760082 15 1 0 -4.084601 -1.522817 5.141630 16 1 0 -2.284490 -1.794701 5.265164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073368 2.091893 0.000000 4 H 1.074661 2.092597 1.824714 0.000000 5 H 2.072630 1.076942 2.416169 3.042287 0.000000 6 C 2.505178 1.508834 3.486276 2.763437 2.199069 7 C 3.542165 2.528721 4.419471 3.829148 2.873939 8 H 2.634264 2.138085 3.704967 2.445974 3.073478 9 H 3.225375 2.138611 4.127442 3.546864 2.522159 10 H 3.440568 2.741365 4.250627 3.624406 3.186216 11 H 3.918648 2.751740 4.629384 4.448424 2.668636 12 C 4.832155 3.863922 5.793875 4.917264 4.265468 13 C 5.935836 4.832149 6.851628 6.128284 5.020968 14 H 5.021104 4.265572 6.044216 4.871158 4.876376 15 H 6.851687 5.793907 7.807721 6.945856 6.044110 16 H 6.128174 4.917162 6.945678 6.495076 4.870919 6 7 8 9 10 6 C 0.000000 7 C 1.553081 0.000000 8 H 1.084748 2.169833 0.000000 9 H 1.085521 2.156696 1.752707 0.000000 10 H 2.156696 1.085528 2.496079 3.040944 0.000000 11 H 2.169810 1.084748 3.059011 2.496099 1.752710 12 C 2.528713 1.508826 2.751843 2.741287 2.138653 13 C 3.542229 2.505190 3.918835 3.440619 3.225382 14 H 2.873989 2.199059 2.668814 3.186186 2.522169 15 H 4.419564 3.486284 4.629619 4.250711 4.127431 16 H 3.829153 2.763458 4.448537 3.624395 3.546908 11 12 13 14 15 11 H 0.000000 12 C 2.138065 0.000000 13 C 2.634253 1.316182 0.000000 14 H 3.073457 1.076942 2.072629 0.000000 15 H 3.704956 2.091899 1.073369 2.416165 0.000000 16 H 2.445981 2.092601 1.074659 3.042285 1.824714 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 -2.956192 -0.219000 -0.146518 2 6 0 -1.870169 0.454275 0.169038 3 1 0 -3.872689 0.274453 -0.408538 4 1 0 -2.974915 -1.293477 -0.153239 5 1 0 -1.890308 1.531021 0.165111 6 6 0 -0.543946 -0.169497 0.527677 7 6 0 0.543926 0.169374 -0.527672 8 1 0 -0.649424 -1.246438 0.603508 9 1 0 -0.210015 0.198613 1.492737 10 1 0 0.210008 -0.198782 -1.492728 11 1 0 0.649329 1.246320 -0.603532 12 6 0 1.870181 -0.454261 -0.168948 13 6 0 2.956201 0.219107 0.146442 14 1 0 1.890435 -1.531006 -0.165067 15 1 0 3.872765 -0.274272 0.408377 16 1 0 2.974807 1.293583 0.153263 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9008475 1.3639259 1.3467193 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 213.0941638906 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) = -231.692535238 A.U. after 13 cycles Convg = 0.4058D-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 0.000007742 -0.000027536 0.000032542 2 6 0.000006326 0.000013309 -0.000062705 3 1 0.000007157 0.000026758 -0.000005749 4 1 0.000003195 -0.000013132 0.000003864 5 1 -0.000008760 -0.000019118 -0.000008363 6 6 0.000004018 -0.000068403 0.000046769 7 6 0.000009755 0.000084151 -0.000044829 8 1 -0.000004859 0.000001783 0.000003967 9 1 -0.000024168 0.000014073 0.000019971 10 1 0.000017914 -0.000012078 -0.000012970 11 1 0.000005495 -0.000003640 -0.000004183 12 6 -0.000020737 -0.000046821 0.000059922 13 6 -0.000002864 0.000049322 -0.000037958 14 1 0.000009015 0.000023730 0.000009500 15 1 -0.000005855 -0.000025473 0.000004757 16 1 -0.000003374 0.000003077 -0.000004535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084151 RMS 0.000027802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078455 RMS 0.000016163 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 3 4 5 6 7 Trust test= 7.83D-01 RLast= 5.61D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00237 0.01266 0.01736 Eigenvalues --- 0.02681 0.02681 0.03143 0.04086 0.04094 Eigenvalues --- 0.04610 0.05369 0.05381 0.08647 0.08971 Eigenvalues --- 0.12626 0.13523 0.14538 0.15907 0.15997 Eigenvalues --- 0.16000 0.16000 0.16059 0.20700 0.21858 Eigenvalues --- 0.21994 0.22453 0.28022 0.28501 0.28945 Eigenvalues --- 0.36905 0.37184 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37334 0.37459 Eigenvalues --- 0.53942 0.597811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53769563D-08. Quartic linear search produced a step of -0.17850. Iteration 1 RMS(Cart)= 0.00022746 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 -0.00003 -0.00001 -0.00003 -0.00004 2.48717 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R4 2.03513 -0.00001 -0.00001 -0.00001 -0.00001 2.03511 R5 2.85128 0.00003 0.00004 0.00003 0.00007 2.85135 R6 2.93490 -0.00008 0.00009 -0.00035 -0.00025 2.93464 R7 2.04988 0.00000 -0.00002 0.00003 0.00001 2.04989 R8 2.05134 0.00002 0.00000 0.00005 0.00005 2.05139 R9 2.05135 0.00002 0.00000 0.00003 0.00004 2.05139 R10 2.04988 0.00000 -0.00002 0.00003 0.00001 2.04989 R11 2.85127 0.00004 0.00003 0.00006 0.00008 2.85135 R12 2.48722 -0.00004 -0.00002 -0.00004 -0.00005 2.48717 R13 2.03513 -0.00001 0.00000 -0.00001 -0.00002 2.03511 R14 2.02837 0.00001 0.00000 0.00001 0.00001 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 A1 2.12692 0.00001 0.00003 0.00002 0.00004 2.12697 A2 2.12625 -0.00001 -0.00001 -0.00003 -0.00004 2.12621 A3 2.03001 0.00000 -0.00002 0.00001 -0.00001 2.03000 A4 2.08879 -0.00001 -0.00004 0.00001 -0.00004 2.08876 A5 2.17825 0.00002 0.00004 0.00005 0.00009 2.17834 A6 2.01600 -0.00001 0.00000 -0.00005 -0.00005 2.01595 A7 1.94332 -0.00001 -0.00002 0.00004 0.00002 1.94334 A8 1.91940 0.00000 0.00002 -0.00007 -0.00004 1.91935 A9 1.91933 0.00002 0.00015 -0.00002 0.00013 1.91945 A10 1.90947 0.00000 -0.00014 0.00013 -0.00001 1.90946 A11 1.89088 -0.00001 -0.00006 0.00007 0.00001 1.89089 A12 1.88014 -0.00001 0.00005 -0.00016 -0.00011 1.88003 A13 1.89087 -0.00001 -0.00007 0.00008 0.00002 1.89089 A14 1.90944 0.00000 -0.00013 0.00015 0.00002 1.90946 A15 1.94332 0.00000 0.00001 0.00002 0.00003 1.94334 A16 1.88013 -0.00001 0.00005 -0.00015 -0.00011 1.88003 A17 1.91939 0.00001 0.00011 -0.00005 0.00006 1.91945 A18 1.91938 0.00000 0.00003 -0.00005 -0.00002 1.91936 A19 2.17827 0.00002 0.00004 0.00002 0.00006 2.17833 A20 2.01599 -0.00001 0.00000 -0.00004 -0.00004 2.01596 A21 2.08878 -0.00001 -0.00005 0.00001 -0.00003 2.08875 A22 2.12692 0.00001 0.00002 0.00003 0.00004 2.12697 A23 2.12625 -0.00001 0.00000 -0.00003 -0.00004 2.12621 A24 2.03001 0.00000 -0.00001 0.00001 -0.00001 2.03000 D1 -0.00253 -0.00002 -0.00037 -0.00020 -0.00058 -0.00311 D2 -3.12540 -0.00002 -0.00020 -0.00029 -0.00049 -3.12589 D3 -3.14096 -0.00001 -0.00033 0.00002 -0.00032 -3.14128 D4 0.01936 -0.00001 -0.00016 -0.00007 -0.00023 0.01912 D5 2.00096 0.00000 -0.00014 0.00039 0.00025 2.00121 D6 -0.11851 0.00000 0.00003 0.00025 0.00028 -0.11823 D7 -2.18620 0.00000 -0.00013 0.00049 0.00036 -2.18584 D8 -1.12261 0.00000 0.00002 0.00031 0.00033 -1.12227 D9 3.04111 0.00000 0.00020 0.00016 0.00036 3.04147 D10 0.97342 0.00000 0.00003 0.00041 0.00044 0.97386 D11 -1.02888 0.00001 0.00017 0.00006 0.00022 -1.02866 D12 1.01628 0.00000 0.00011 0.00001 0.00012 1.01640 D13 3.14148 0.00000 0.00007 0.00006 0.00012 -3.14159 D14 1.09636 0.00001 0.00008 0.00009 0.00017 1.09653 D15 3.14152 0.00000 0.00003 0.00004 0.00007 3.14159 D16 -1.01647 0.00000 -0.00001 0.00009 0.00007 -1.01639 D17 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14159 D18 -1.09648 -0.00001 -0.00002 -0.00004 -0.00006 -1.09653 D19 1.02872 -0.00001 -0.00006 0.00001 -0.00005 1.02867 D20 -2.00110 0.00000 0.00007 -0.00016 -0.00008 -2.00118 D21 1.12275 0.00000 -0.00018 -0.00040 -0.00057 1.12218 D22 2.18603 0.00000 0.00008 -0.00024 -0.00016 2.18587 D23 -0.97331 0.00000 -0.00017 -0.00048 -0.00065 -0.97396 D24 0.11832 0.00000 -0.00007 0.00001 -0.00005 0.11827 D25 -3.04102 -0.00001 -0.00031 -0.00023 -0.00054 -3.04156 D26 3.12557 0.00002 0.00015 0.00010 0.00025 3.12582 D27 -0.01900 0.00000 0.00002 -0.00022 -0.00021 -0.01921 D28 0.00242 0.00003 0.00041 0.00035 0.00076 0.00317 D29 3.14103 0.00001 0.00028 0.00003 0.00030 3.14133 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.634980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5531 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8638 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.825 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3109 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6791 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8047 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5083 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3439 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9735 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.9693 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.4045 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3393 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7239 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.339 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.4028 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3438 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7237 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9728 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9724 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8059 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.508 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6784 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8638 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.825 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.311 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1451 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.072 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.964 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.1091 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 114.6464 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7901 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -125.26 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -64.3206 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2429 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 55.773 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.9506 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.2286 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -180.0067 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8167 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 179.9959 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.2393 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -180.0026 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8234 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.9413 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -114.6543 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 64.3288 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2503 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.7666 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.7791 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2378 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.0821 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0886 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1384 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055153 0.127838 -0.062540 2 6 0 -0.062920 -0.064337 1.234166 3 1 0 1.005488 0.076033 -0.558825 4 1 0 -0.794579 0.348162 -0.682467 5 1 0 0.812146 -0.282600 1.822745 6 6 0 -1.365180 -0.026893 1.995281 7 6 0 -1.714124 -1.419646 2.587345 8 1 0 -2.167358 0.297968 1.341328 9 1 0 -1.296593 0.684226 2.812570 10 1 0 -1.782756 -2.130755 1.770041 11 1 0 -0.911897 -1.744511 3.241235 12 6 0 -3.016296 -1.382161 3.348592 13 6 0 -3.134289 -1.574508 4.645286 14 1 0 -3.891428 -1.163978 2.760082 15 1 0 -4.084601 -1.522817 5.141630 16 1 0 -2.284490 -1.794701 5.265164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073368 2.091893 0.000000 4 H 1.074661 2.092597 1.824714 0.000000 5 H 2.072630 1.076942 2.416169 3.042287 0.000000 6 C 2.505178 1.508834 3.486276 2.763437 2.199069 7 C 3.542165 2.528721 4.419471 3.829148 2.873939 8 H 2.634264 2.138085 3.704967 2.445974 3.073478 9 H 3.225375 2.138611 4.127442 3.546864 2.522159 10 H 3.440568 2.741365 4.250627 3.624406 3.186216 11 H 3.918648 2.751740 4.629384 4.448424 2.668636 12 C 4.832155 3.863922 5.793875 4.917264 4.265468 13 C 5.935836 4.832149 6.851628 6.128284 5.020968 14 H 5.021104 4.265572 6.044216 4.871158 4.876376 15 H 6.851687 5.793907 7.807721 6.945856 6.044110 16 H 6.128174 4.917162 6.945678 6.495076 4.870919 6 7 8 9 10 6 C 0.000000 7 C 1.553081 0.000000 8 H 1.084748 2.169833 0.000000 9 H 1.085521 2.156696 1.752707 0.000000 10 H 2.156696 1.085528 2.496079 3.040944 0.000000 11 H 2.169810 1.084748 3.059011 2.496099 1.752710 12 C 2.528713 1.508826 2.751843 2.741287 2.138653 13 C 3.542229 2.505190 3.918835 3.440619 3.225382 14 H 2.873989 2.199059 2.668814 3.186186 2.522169 15 H 4.419564 3.486284 4.629619 4.250711 4.127431 16 H 3.829153 2.763458 4.448537 3.624395 3.546908 11 12 13 14 15 11 H 0.000000 12 C 2.138065 0.000000 13 C 2.634253 1.316182 0.000000 14 H 3.073457 1.076942 2.072629 0.000000 15 H 3.704956 2.091899 1.073369 2.416165 0.000000 16 H 2.445981 2.092601 1.074659 3.042285 1.824714 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 -2.956192 -0.219000 -0.146518 2 6 0 -1.870169 0.454275 0.169038 3 1 0 -3.872689 0.274453 -0.408538 4 1 0 -2.974915 -1.293477 -0.153239 5 1 0 -1.890308 1.531021 0.165111 6 6 0 -0.543946 -0.169497 0.527677 7 6 0 0.543926 0.169374 -0.527672 8 1 0 -0.649424 -1.246438 0.603508 9 1 0 -0.210015 0.198613 1.492737 10 1 0 0.210008 -0.198782 -1.492728 11 1 0 0.649329 1.246320 -0.603532 12 6 0 1.870181 -0.454261 -0.168948 13 6 0 2.956201 0.219107 0.146442 14 1 0 1.890435 -1.531006 -0.165067 15 1 0 3.872765 -0.274272 0.408377 16 1 0 2.974807 1.293583 0.153263 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9008475 1.3639259 1.3467193 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05402 -0.97640 -0.86632 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56534 -0.52794 -0.49670 -0.48259 Alpha occ. eigenvalues -- -0.46367 -0.37254 -0.35294 Alpha virt. eigenvalues -- 0.18368 0.19661 0.28201 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34214 0.37390 0.37416 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43775 0.51321 0.53021 Alpha virt. eigenvalues -- 0.60381 0.60431 0.85536 0.90364 0.92870 Alpha virt. eigenvalues -- 0.94061 0.98695 0.99995 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10503 1.11892 1.12368 1.12453 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36851 1.39494 1.39599 1.42238 Alpha virt. eigenvalues -- 1.43025 1.46180 1.62115 1.66279 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81107 1.98567 2.16366 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195572 0.544561 0.396008 0.399802 -0.040974 -0.080114 2 C 0.544561 5.268901 -0.051144 -0.054799 0.398244 0.273792 3 H 0.396008 -0.051144 0.466158 -0.021667 -0.002115 0.002628 4 H 0.399802 -0.054799 -0.021667 0.469525 0.002309 -0.001949 5 H -0.040974 0.398244 -0.002115 0.002309 0.459287 -0.040146 6 C -0.080114 0.273792 0.002628 -0.001949 -0.040146 5.462885 7 C 0.000758 -0.082155 -0.000070 0.000056 -0.000139 0.234684 8 H 0.001783 -0.049628 0.000055 0.002262 0.002210 0.391657 9 H 0.000954 -0.045533 -0.000059 0.000058 -0.000553 0.382640 10 H 0.000919 0.000962 -0.000010 0.000062 0.000209 -0.049115 11 H 0.000182 -0.000103 0.000000 0.000003 0.001402 -0.043487 12 C -0.000055 0.004459 0.000001 -0.000001 -0.000032 -0.082158 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000758 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000139 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000758 0.001783 0.000954 0.000919 0.000182 -0.000055 2 C -0.082155 -0.049628 -0.045533 0.000962 -0.000103 0.004459 3 H -0.000070 0.000055 -0.000059 -0.000010 0.000000 0.000001 4 H 0.000056 0.002262 0.000058 0.000062 0.000003 -0.000001 5 H -0.000139 0.002210 -0.000553 0.000209 0.001402 -0.000032 6 C 0.234684 0.391657 0.382640 -0.049115 -0.043487 -0.082158 7 C 5.462880 -0.043483 -0.049115 0.382642 0.391658 0.273785 8 H -0.043483 0.499236 -0.022565 -0.001043 0.002811 -0.000102 9 H -0.049115 -0.022565 0.500991 0.003366 -0.001042 0.000961 10 H 0.382642 -0.001043 0.003366 0.500979 -0.022564 -0.045525 11 H 0.391658 0.002811 -0.001042 -0.022564 0.499239 -0.049633 12 C 0.273785 -0.000102 0.000961 -0.045525 -0.049633 5.268898 13 C -0.080107 0.000182 0.000919 0.000952 0.001783 0.544567 14 H -0.040147 0.001401 0.000209 -0.000553 0.002211 0.398243 15 H 0.002628 0.000000 -0.000010 -0.000059 0.000055 -0.051143 16 H -0.001949 0.000003 0.000062 0.000058 0.002262 -0.054798 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000758 -0.000139 -0.000070 0.000056 7 C -0.080107 -0.040147 0.002628 -0.001949 8 H 0.000182 0.001401 0.000000 0.000003 9 H 0.000919 0.000209 -0.000010 0.000062 10 H 0.000952 -0.000553 -0.000059 0.000058 11 H 0.001783 0.002211 0.000055 0.002262 12 C 0.544567 0.398243 -0.051143 -0.054798 13 C 5.195564 -0.040974 0.396008 0.399801 14 H -0.040974 0.459289 -0.002115 0.002309 15 H 0.396008 -0.002115 0.466156 -0.021667 16 H 0.399801 0.002309 -0.021667 0.469525 Mulliken atomic charges: 1 1 C -0.419398 2 C -0.207471 3 H 0.210214 4 H 0.204340 5 H 0.220296 6 C -0.451921 7 C -0.451927 8 H 0.215220 9 H 0.228718 10 H 0.228720 11 H 0.215223 12 C -0.207465 13 C -0.419402 14 H 0.220297 15 H 0.210216 16 H 0.204340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004844 2 C 0.012825 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.007983 7 C -0.007984 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012832 13 C -0.004846 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9022 YY= -36.1934 ZZ= -42.0922 XY= 0.0383 XZ= 1.6293 YZ= 0.2364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1604 YY= 2.8692 ZZ= -3.0296 XY= 0.0383 XZ= 1.6293 YZ= 0.2364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= 0.0002 ZZZ= -0.0002 XYY= -0.0001 XXY= -0.0004 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1592 YYYY= -93.2268 ZZZZ= -87.8488 XXXY= -3.8814 XXXZ= 36.2743 YYYX= 1.7134 YYYZ= 0.1185 ZZZX= 1.0272 ZZZY= 1.3303 XXYY= -183.1911 XXZZ= -217.8701 YYZZ= -33.4087 XXYZ= -1.2561 YYXZ= 0.6149 ZZXY= 0.2013 N-N= 2.130941638906D+02 E-N=-9.643632240667D+02 KE= 2.312826802849D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 C,2,B5,1,A4,4,D3,0 C,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,6,B8,2,A7,1,D6,0 H,7,B9,6,A8,2,D7,0 H,7,B10,6,A9,2,D8,0 C,7,B11,6,A10,2,D9,0 C,12,B12,7,A11,6,D10,0 H,12,B13,7,A12,6,D11,0 H,13,B14,12,A13,7,D12,0 H,13,B15,12,A14,7,D13,0 Variables: B1=1.3161761 B2=1.07336751 B3=1.07466107 B4=1.07694182 B5=1.5088341 B6=1.55308106 B7=1.0847481 B8=1.08552132 B9=1.08552823 B10=1.08474806 B11=1.5088259 B12=1.31618217 B13=1.07694231 B14=1.07336905 B15=1.07465919 A1=121.86382494 A2=121.82500112 A3=119.67912373 A4=124.80467704 A5=111.34388907 A6=109.97350585 A7=109.96927321 A8=108.33896719 A9=109.40277016 A10=111.34378598 A11=124.80591478 A12=115.50796061 A13=121.863821 A14=121.82497426 D1=-179.81895437 D2=-179.96403365 D3=1.10906014 D4=114.64637522 D5=-6.79006431 D6=-125.26004252 D7=-58.95064347 D8=58.22857478 D9=179.9933102 D10=-114.65432053 D11=64.3287888 D12=179.08209712 D13=-1.08855849 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2011|0||# opt hf/3-21g geom=connectivity||jyx Anti optimasation||0,1|C,0.0551533602,0.127838 0694,-0.0625400463|C,-0.0629195737,-0.0643368908,1.2341661974|H,1.0054 876392,0.0760327902,-0.5588250319|H,-0.7945786454,0.3481615555,-0.6824 670519|H,0.8121461287,-0.2826001424,1.8227448656|C,-1.365180125,-0.026 8929768,1.9952810027|C,-1.7141238175,-1.4196455496,2.5873446381|H,-2.1 67357661,0.297968369,1.3413278372|H,-1.2965929311,0.6842263587,2.81257 02003|H,-1.7827558348,-2.1307549184,1.7700413535|H,-0.9118966491,-1.74 45106041,3.2412350045|C,-3.0162961845,-1.3821612047,3.3485920628|C,-3. 1342893072,-1.5745076683,4.6452863058|H,-3.8914282471,-1.1639776836,2. 7600816064|H,-4.0846010548,-1.522816952,5.1416296977|H,-2.2844901449,- 1.7947010098,5.265164237||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 925352|RMSD=4.058e-009|RMSF=2.780e-005|Thermal=0.|Dipole=-0.0000094,-0 .0000189,0.0000019|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 13 14:45:29 2011.