Entering Link 1 = C:\G03W\l1.exe PID= 4140. 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 11-Nov-2010 ****************************************** %mem=250MB %chk=try8_anti2.chk %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; ------------- Ci aka anti 2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 -120. D2 -60. D3 -180. D4 60. D5 -60. D6 180. D7 60. D8 -120. D9 0. D10 180. D11 120. D12 0. D13 -180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 120.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -120.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -60.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 120.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -120.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 0.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 1.257405 -0.513333 5 1 0 -1.734769 1.257405 -0.156667 6 1 0 -0.725963 1.257405 -1.583333 7 6 0 0.000000 2.514809 0.000000 8 1 0 0.097760 2.684135 1.051985 9 6 0 -0.725963 -1.257405 -0.513333 10 1 0 -0.823723 -1.426730 -1.565318 11 6 0 -1.240993 -2.149463 0.367316 12 1 0 -1.143233 -1.980137 1.419301 13 1 0 -1.745396 -3.023114 0.010649 14 6 0 0.515030 3.406868 -0.880649 15 1 0 0.417270 3.237542 -1.932634 16 1 0 1.019433 4.280519 -0.523983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.884581 2.685975 3.165262 2.272510 2.618121 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.107890 2.618121 2.884581 3.165262 11 C 2.509019 2.579538 3.194673 3.556339 3.482114 12 H 2.691159 2.312993 3.421443 3.793530 3.649009 13 H 3.490808 3.647992 4.106065 4.431325 4.283801 14 C 3.556339 3.959424 3.482114 2.509019 3.194673 15 H 3.793530 4.435268 3.649009 2.691159 3.421443 16 H 4.431325 4.680050 4.283801 3.490808 4.106065 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.107890 1.070000 0.000000 9 C 2.732978 3.875582 4.320240 0.000000 10 H 2.685975 4.320240 4.959700 1.070000 0.000000 11 C 3.959424 4.840498 5.062085 1.355200 2.105120 12 H 4.435268 4.850355 4.840498 2.105120 3.052261 13 H 4.680050 5.806472 6.087224 2.105120 2.425200 14 C 2.579538 1.355200 2.105120 4.840498 5.062085 15 H 2.312993 2.105120 3.052261 4.850355 4.840498 16 H 3.647992 2.105120 2.425200 5.806472 6.087224 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.959349 6.087645 6.873762 0.000000 15 H 6.087645 6.394905 6.902846 1.070000 0.000000 16 H 6.873762 6.902846 7.827718 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362981 -0.628702 0.256667 2 1 0 0.362981 -0.628702 1.326667 3 1 0 1.371787 -0.628702 -0.100000 4 6 0 -0.362981 0.628702 -0.256667 5 1 0 -1.371787 0.628702 0.100000 6 1 0 -0.362981 0.628702 -1.326667 7 6 0 0.362981 1.886107 0.256667 8 1 0 0.460742 2.055433 1.308651 9 6 0 -0.362981 -1.886107 -0.256667 10 1 0 -0.460742 -2.055433 -1.308651 11 6 0 -0.878011 -2.778165 0.623983 12 1 0 -0.780251 -2.608840 1.675967 13 1 0 -1.382414 -3.651817 0.267316 14 6 0 0.878011 2.778165 -0.623983 15 1 0 0.780251 2.608840 -1.675967 16 1 0 1.382414 3.651817 -0.267316 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5396205 1.3641564 1.3367226 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0360244970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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= 4895620. SCF Done: E(RHF) = -231.684126988 A.U. after 11 cycles Convg = 0.5772D-08 -V/T = 2.0025 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17803 -11.17783 -11.16592 -11.16572 -11.16067 Alpha occ. eigenvalues -- -11.16067 -1.09406 -1.04197 -0.96998 -0.85844 Alpha occ. eigenvalues -- -0.76814 -0.75477 -0.65814 -0.63475 -0.60912 Alpha occ. eigenvalues -- -0.56083 -0.55903 -0.52879 -0.50932 -0.49089 Alpha occ. eigenvalues -- -0.45741 -0.36148 -0.34601 Alpha virt. eigenvalues -- 0.17978 0.18575 0.28513 0.28762 0.30283 Alpha virt. eigenvalues -- 0.32247 0.33147 0.34446 0.37114 0.37609 Alpha virt. eigenvalues -- 0.38830 0.39050 0.43613 0.49952 0.51797 Alpha virt. eigenvalues -- 0.57634 0.58745 0.86396 0.91622 0.93892 Alpha virt. eigenvalues -- 0.95195 0.98261 0.99419 1.00033 1.02484 Alpha virt. eigenvalues -- 1.09292 1.09429 1.10278 1.10283 1.11910 Alpha virt. eigenvalues -- 1.19372 1.22512 1.27019 1.30752 1.33045 Alpha virt. eigenvalues -- 1.37098 1.38281 1.39307 1.40106 1.41157 Alpha virt. eigenvalues -- 1.43194 1.46807 1.62235 1.66791 1.73880 Alpha virt. eigenvalues -- 1.77106 1.78588 1.99077 2.14158 2.21445 Alpha virt. eigenvalues -- 2.51408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461609 0.393701 0.382378 0.225325 -0.048346 -0.045447 2 H 0.393701 0.491290 -0.021560 -0.045447 -0.000990 0.002967 3 H 0.382378 -0.021560 0.494521 -0.048346 0.003387 -0.000990 4 C 0.225325 -0.045447 -0.048346 5.461609 0.382378 0.393701 5 H -0.048346 -0.000990 0.003387 0.382378 0.494521 -0.021560 6 H -0.045447 0.002967 -0.000990 0.393701 -0.021560 0.491290 7 C -0.086716 -0.000490 0.000851 0.281807 -0.044877 -0.046080 8 H -0.000439 0.001204 0.000239 -0.031741 0.000031 0.001699 9 C 0.281807 -0.046080 -0.044877 -0.086716 0.000851 -0.000490 10 H -0.031741 0.001699 0.000031 -0.000439 0.000239 0.001204 11 C -0.084587 0.001018 0.000790 0.001625 0.000789 0.000136 12 H -0.002085 0.002135 0.000095 0.000080 0.000050 0.000002 13 H 0.002715 0.000095 -0.000060 -0.000081 -0.000009 0.000001 14 C 0.001625 0.000136 0.000789 -0.084587 0.000790 0.001018 15 H 0.000080 0.000002 0.000050 -0.002085 0.000095 0.002135 16 H -0.000081 0.000001 -0.000009 0.002715 -0.000060 0.000095 7 8 9 10 11 12 1 C -0.086716 -0.000439 0.281807 -0.031741 -0.084587 -0.002085 2 H -0.000490 0.001204 -0.046080 0.001699 0.001018 0.002135 3 H 0.000851 0.000239 -0.044877 0.000031 0.000790 0.000095 4 C 0.281807 -0.031741 -0.086716 -0.000439 0.001625 0.000080 5 H -0.044877 0.000031 0.000851 0.000239 0.000789 0.000050 6 H -0.046080 0.001699 -0.000490 0.001204 0.000136 0.000002 7 C 5.283482 0.396999 0.004841 -0.000025 -0.000075 -0.000002 8 H 0.396999 0.446763 -0.000025 0.000000 0.000002 0.000000 9 C 0.004841 -0.000025 5.283482 0.396999 0.536068 -0.053566 10 H -0.000025 0.000000 0.396999 0.446763 -0.038648 0.001981 11 C -0.000075 0.000002 0.536068 -0.038648 5.212514 0.399773 12 H -0.000002 0.000000 -0.053566 0.001981 0.399773 0.463219 13 H 0.000001 0.000000 -0.051476 -0.001236 0.393381 -0.018923 14 C 0.536068 -0.038648 -0.000075 0.000002 0.000000 0.000000 15 H -0.053566 0.001981 -0.000002 0.000000 0.000000 0.000000 16 H -0.051476 -0.001236 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002715 0.001625 0.000080 -0.000081 2 H 0.000095 0.000136 0.000002 0.000001 3 H -0.000060 0.000789 0.000050 -0.000009 4 C -0.000081 -0.084587 -0.002085 0.002715 5 H -0.000009 0.000790 0.000095 -0.000060 6 H 0.000001 0.001018 0.002135 0.000095 7 C 0.000001 0.536068 -0.053566 -0.051476 8 H 0.000000 -0.038648 0.001981 -0.001236 9 C -0.051476 -0.000075 -0.000002 0.000001 10 H -0.001236 0.000002 0.000000 0.000000 11 C 0.393381 0.000000 0.000000 0.000000 12 H -0.018923 0.000000 0.000000 0.000000 13 H 0.465710 0.000000 0.000000 0.000000 14 C 0.000000 5.212514 0.399773 0.393381 15 H 0.000000 0.399773 0.463219 -0.018923 16 H 0.000000 0.393381 -0.018923 0.465710 Mulliken atomic charges: 1 1 C -0.449798 2 H 0.220319 3 H 0.232710 4 C -0.449798 5 H 0.232710 6 H 0.220319 7 C -0.220740 8 H 0.223171 9 C -0.220740 10 H 0.223171 11 C -0.422785 12 H 0.207240 13 H 0.209883 14 C -0.422785 15 H 0.207240 16 H 0.209883 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003231 2 H 0.000000 3 H 0.000000 4 C 0.003231 5 H 0.000000 6 H 0.000000 7 C 0.002431 8 H 0.000000 9 C 0.002431 10 H 0.000000 11 C -0.005662 12 H 0.000000 13 H 0.000000 14 C -0.005662 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 913.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3666 YY= -40.3084 ZZ= -35.8753 XY= 2.0333 XZ= 0.0279 YZ= 0.6990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1831 YY= -1.1250 ZZ= 3.3081 XY= 2.0333 XZ= 0.0279 YZ= 0.6990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.2588 YYYY= -994.6313 ZZZZ= -110.7825 XXXY= -131.5500 XXXZ= 15.8660 YYYX= -70.3998 YYYZ= 67.5401 ZZZX= 14.1047 ZZZY= 56.4776 XXYY= -189.4135 XXZZ= -46.8330 YYZZ= -176.1603 XXYZ= 22.5679 YYXZ= 4.0334 ZZXY= -36.9624 N-N= 2.120360244970D+02 E-N=-9.621335167763D+02 KE= 2.311171506991D+02 Symmetry AG KE= 1.171082975756D+02 Symmetry AU KE= 1.140088531235D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021474389 -0.015809557 -0.022357595 2 1 0.001687710 -0.001866543 0.009081650 3 1 0.010456648 0.001901146 -0.002263452 4 6 0.021474389 0.015809557 0.022357595 5 1 -0.010456648 -0.001901146 0.002263452 6 1 -0.001687710 0.001866543 -0.009081650 7 6 0.008085171 0.023039830 -0.053519956 8 1 -0.001933084 -0.003246187 0.003749406 9 6 -0.008085171 -0.023039830 0.053519956 10 1 0.001933084 0.003246187 -0.003749406 11 6 0.017064797 0.031236034 -0.040779372 12 1 -0.001902186 -0.003960336 0.002652634 13 1 -0.002297502 -0.003155356 0.004368332 14 6 -0.017064797 -0.031236034 0.040779372 15 1 0.001902186 0.003960336 -0.002652634 16 1 0.002297502 0.003155356 -0.004368332 ------------------------------------------------------------------- Cartesian Forces: Max 0.053519956 RMS 0.018139820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042703649 RMS 0.009076366 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46178990D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03420658 RMS(Int)= 0.00097843 Iteration 2 RMS(Cart)= 0.00134875 RMS(Int)= 0.00012827 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00908 0.00000 0.02347 0.02347 2.04548 R2 2.02201 0.01061 0.00000 0.02743 0.02743 2.04944 R3 2.91018 0.00827 0.00000 0.02759 0.02759 2.93777 R4 2.91018 -0.01203 0.00000 -0.04014 -0.04014 2.87004 R5 2.02201 0.01061 0.00000 0.02743 0.02743 2.04944 R6 2.02201 0.00908 0.00000 0.02347 0.02347 2.04548 R7 2.91018 -0.01203 0.00000 -0.04014 -0.04014 2.87004 R8 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R9 2.56096 -0.04270 0.00000 -0.07709 -0.07709 2.48386 R10 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R11 2.56096 -0.04270 0.00000 -0.07709 -0.07709 2.48386 R12 2.02201 0.00181 0.00000 0.00467 0.00467 2.02668 R13 2.02201 0.00220 0.00000 0.00569 0.00569 2.02770 R14 2.02201 0.00181 0.00000 0.00467 0.00467 2.02668 R15 2.02201 0.00220 0.00000 0.00569 0.00569 2.02770 A1 1.91063 0.00014 0.00000 -0.01704 -0.01712 1.89351 A2 1.91063 -0.00026 0.00000 0.00555 0.00555 1.91619 A3 1.91063 -0.00373 0.00000 -0.01768 -0.01793 1.89270 A4 1.91063 -0.00347 0.00000 -0.01626 -0.01649 1.89414 A5 1.91063 -0.00069 0.00000 0.00587 0.00588 1.91651 A6 1.91063 0.00802 0.00000 0.03956 0.03942 1.95006 A7 1.91063 -0.00347 0.00000 -0.01626 -0.01649 1.89414 A8 1.91063 -0.00026 0.00000 0.00555 0.00555 1.91619 A9 1.91063 0.00802 0.00000 0.03956 0.03942 1.95006 A10 1.91063 0.00014 0.00000 -0.01704 -0.01712 1.89351 A11 1.91063 -0.00069 0.00000 0.00587 0.00588 1.91651 A12 1.91063 -0.00373 0.00000 -0.01768 -0.01793 1.89270 A13 2.09440 -0.01226 0.00000 -0.05877 -0.05882 2.03557 A14 2.09440 0.01562 0.00000 0.06660 0.06654 2.16094 A15 2.09440 -0.00336 0.00000 -0.00783 -0.00789 2.08651 A16 2.09440 -0.01226 0.00000 -0.05877 -0.05882 2.03557 A17 2.09440 0.01562 0.00000 0.06660 0.06654 2.16094 A18 2.09440 -0.00336 0.00000 -0.00783 -0.00789 2.08651 A19 2.09440 0.00281 0.00000 0.01610 0.01610 2.11050 A20 2.09440 0.00407 0.00000 0.02329 0.02329 2.11768 A21 2.09440 -0.00688 0.00000 -0.03939 -0.03939 2.05501 A22 2.09440 0.00281 0.00000 0.01610 0.01610 2.11050 A23 2.09440 0.00407 0.00000 0.02329 0.02329 2.11768 A24 2.09440 -0.00688 0.00000 -0.03939 -0.03939 2.05501 D1 -1.04720 -0.00212 0.00000 -0.02743 -0.02745 -1.07464 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04720 -0.00018 0.00000 -0.00597 -0.00620 1.04100 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00212 0.00000 0.02743 0.02745 1.07464 D6 -1.04720 0.00194 0.00000 0.02146 0.02125 -1.02595 D7 1.04720 -0.00194 0.00000 -0.02146 -0.02125 1.02595 D8 -1.04720 0.00018 0.00000 0.00597 0.00620 -1.04100 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00161 0.00000 0.02127 0.02128 -3.12031 D11 0.00000 0.00214 0.00000 0.04122 0.04101 0.04101 D12 -1.04720 -0.00094 0.00000 -0.00683 -0.00683 -1.05402 D13 2.09440 -0.00040 0.00000 0.01312 0.01290 2.10730 D14 1.04720 -0.00070 0.00000 0.00108 0.00140 1.04860 D15 -2.09440 -0.00016 0.00000 0.02103 0.02113 -2.07327 D16 -1.04720 0.00070 0.00000 -0.00108 -0.00140 -1.04860 D17 2.09440 0.00016 0.00000 -0.02103 -0.02113 2.07327 D18 1.04720 0.00094 0.00000 0.00683 0.00683 1.05402 D19 -2.09440 0.00040 0.00000 -0.01312 -0.01290 -2.10730 D20 3.14159 -0.00161 0.00000 -0.02127 -0.02128 3.12031 D21 0.00000 -0.00214 0.00000 -0.04122 -0.04101 -0.04101 D22 0.00000 0.00056 0.00000 0.01701 0.01717 0.01717 D23 3.14159 0.00063 0.00000 0.01868 0.01884 -3.12275 D24 3.14159 0.00002 0.00000 -0.00294 -0.00310 3.13849 D25 0.00000 0.00009 0.00000 -0.00127 -0.00143 -0.00143 D26 0.00000 -0.00056 0.00000 -0.01701 -0.01717 -0.01717 D27 -3.14159 -0.00063 0.00000 -0.01868 -0.01884 3.12275 D28 3.14159 -0.00002 0.00000 0.00294 0.00310 -3.13849 D29 0.00000 -0.00009 0.00000 0.00127 0.00143 0.00143 Item Value Threshold Converged? Maximum Force 0.042704 0.000450 NO RMS Force 0.009076 0.000300 NO Maximum Displacement 0.100911 0.001800 NO RMS Displacement 0.033901 0.001200 NO Predicted change in Energy=-7.701358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005688 -0.013049 -0.002322 2 1 0 0.025358 -0.010819 1.079651 3 1 0 1.012551 -0.011475 -0.375632 4 6 0 -0.720275 1.270454 -0.511012 5 1 0 -1.738514 1.268880 -0.137701 6 1 0 -0.751321 1.268223 -1.592985 7 6 0 -0.006289 2.530391 -0.053400 8 1 0 0.080712 2.676215 1.007190 9 6 0 -0.719674 -1.272986 -0.459933 10 1 0 -0.806675 -1.418810 -1.520524 11 6 0 -1.240727 -2.157527 0.360888 12 1 0 -1.169245 -2.032395 1.423633 13 1 0 -1.752096 -3.026375 -0.006486 14 6 0 0.514764 3.414932 -0.874221 15 1 0 0.443282 3.289800 -1.936967 16 1 0 1.026133 4.283779 -0.506847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082421 0.000000 3 H 1.084515 1.758522 0.000000 4 C 1.554599 2.174359 2.159712 0.000000 5 H 2.159712 2.496162 3.043728 1.084515 0.000000 6 H 2.174359 3.063032 2.496162 1.082421 1.758522 7 C 2.543952 2.782544 2.757345 1.518758 2.144556 8 H 2.873798 2.688580 3.162941 2.218712 2.569231 9 C 1.518758 2.125667 2.144556 2.543952 2.757345 10 H 2.218712 3.071747 2.569231 2.873798 3.162941 11 C 2.501206 2.593829 3.197696 3.575210 3.498092 12 H 2.732210 2.373220 3.475875 3.853989 3.695978 13 H 3.482828 3.665053 4.107208 4.447688 4.297280 14 C 3.575210 3.974028 3.498092 2.501206 3.197696 15 H 3.853989 4.490961 3.695978 2.732210 3.475875 16 H 4.447688 4.686374 4.297280 3.482828 4.107208 6 7 8 9 10 6 H 0.000000 7 C 2.125667 0.000000 8 H 3.071747 1.074097 0.000000 9 C 2.782544 3.890997 4.288269 0.000000 10 H 2.688580 4.288269 4.893467 1.074097 0.000000 11 C 3.974028 4.865392 5.052620 1.314403 2.067320 12 H 4.490961 4.934887 4.889460 2.080058 3.029192 13 H 4.686374 5.824747 6.075051 2.084678 2.402165 14 C 2.593829 1.314403 2.067320 4.865392 5.052620 15 H 2.373220 2.080058 3.029192 4.934887 4.889460 16 H 3.665053 2.084678 2.402165 5.824747 6.075051 11 12 13 14 15 11 C 0.000000 12 H 1.072472 0.000000 13 H 1.073013 1.836560 0.000000 14 C 5.971561 6.147308 6.883462 0.000000 15 H 6.147308 6.497664 6.959921 1.072472 0.000000 16 H 6.883462 6.959921 7.836279 1.073013 1.836560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357294 -0.641751 0.254345 2 1 0 0.388340 -0.639521 1.336318 3 1 0 1.375533 -0.640178 -0.118965 4 6 0 -0.357294 0.641751 -0.254345 5 1 0 -1.375533 0.640178 0.118965 6 1 0 -0.388340 0.639521 -1.336318 7 6 0 0.356692 1.901688 0.203267 8 1 0 0.443693 2.047512 1.263857 9 6 0 -0.356692 -1.901688 -0.203267 10 1 0 -0.443693 -2.047512 -1.263857 11 6 0 -0.877746 -2.786229 0.617554 12 1 0 -0.806263 -2.661098 1.680300 13 1 0 -1.389114 -3.655077 0.250181 14 6 0 0.877746 2.786229 -0.617554 15 1 0 0.806263 2.661098 -1.680300 16 1 0 1.389114 3.655077 -0.250181 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2428988 1.3497493 1.3284782 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6762269275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.691932939 A.U. after 11 cycles Convg = 0.1519D-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 -0.003908502 -0.003709554 -0.004751890 2 1 0.001787035 0.002100236 0.001335947 3 1 0.000813407 0.000362329 0.000518721 4 6 0.003908502 0.003709554 0.004751890 5 1 -0.000813407 -0.000362329 -0.000518721 6 1 -0.001787035 -0.002100236 -0.001335947 7 6 -0.001828248 -0.005831543 -0.001647891 8 1 -0.001024897 -0.001055896 0.002120094 9 6 0.001828248 0.005831543 0.001647891 10 1 0.001024897 0.001055896 -0.002120094 11 6 -0.000386564 0.000130620 -0.001713778 12 1 -0.001398949 -0.002252775 0.001795486 13 1 -0.000095766 -0.000919708 0.002107179 14 6 0.000386564 -0.000130620 0.001713778 15 1 0.001398949 0.002252775 -0.001795486 16 1 0.000095766 0.000919708 -0.002107179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831543 RMS 0.002304421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004164360 RMS 0.001713276 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.32D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02689 0.04084 Eigenvalues --- 0.04086 0.05297 0.05344 0.09037 0.09053 Eigenvalues --- 0.12646 0.12795 0.14604 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20847 0.21994 Eigenvalues --- 0.22000 0.22796 0.27658 0.28519 0.28867 Eigenvalues --- 0.36683 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37427 Eigenvalues --- 0.53930 0.611711000.000001000.000001000.00000 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=-1.11932278D-03. Quartic linear search produced a step of 0.04637. Iteration 1 RMS(Cart)= 0.03003166 RMS(Int)= 0.00045439 Iteration 2 RMS(Cart)= 0.00053459 RMS(Int)= 0.00003905 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04548 0.00139 0.00109 0.00430 0.00539 2.05087 R2 2.04944 0.00059 0.00127 0.00211 0.00338 2.05282 R3 2.93777 -0.00269 0.00128 -0.00937 -0.00809 2.92968 R4 2.87004 -0.00416 -0.00186 -0.01585 -0.01771 2.85233 R5 2.04944 0.00059 0.00127 0.00211 0.00338 2.05282 R6 2.04548 0.00139 0.00109 0.00430 0.00539 2.05087 R7 2.87004 -0.00416 -0.00186 -0.01585 -0.01771 2.85233 R8 2.02975 0.00187 0.00036 0.00536 0.00572 2.03547 R9 2.48386 0.00416 -0.00358 0.00662 0.00305 2.48691 R10 2.02975 0.00187 0.00036 0.00536 0.00572 2.03547 R11 2.48386 0.00416 -0.00358 0.00662 0.00305 2.48691 R12 2.02668 0.00142 0.00022 0.00406 0.00428 2.03096 R13 2.02770 0.00007 0.00026 0.00029 0.00055 2.02826 R14 2.02668 0.00142 0.00022 0.00406 0.00428 2.03096 R15 2.02770 0.00007 0.00026 0.00029 0.00055 2.02826 A1 1.89351 -0.00091 -0.00079 -0.01134 -0.01224 1.88128 A2 1.91619 -0.00075 0.00026 -0.00743 -0.00719 1.90900 A3 1.89270 0.00248 -0.00083 0.02486 0.02402 1.91672 A4 1.89414 0.00071 -0.00076 -0.00175 -0.00254 1.89160 A5 1.91651 0.00051 0.00027 0.00230 0.00256 1.91907 A6 1.95006 -0.00205 0.00183 -0.00698 -0.00515 1.94491 A7 1.89414 0.00071 -0.00076 -0.00175 -0.00254 1.89160 A8 1.91619 -0.00075 0.00026 -0.00743 -0.00719 1.90900 A9 1.95006 -0.00205 0.00183 -0.00698 -0.00515 1.94491 A10 1.89351 -0.00091 -0.00079 -0.01134 -0.01224 1.88128 A11 1.91651 0.00051 0.00027 0.00230 0.00256 1.91907 A12 1.89270 0.00248 -0.00083 0.02486 0.02402 1.91672 A13 2.03557 -0.00319 -0.00273 -0.01888 -0.02166 2.01392 A14 2.16094 0.00286 0.00309 0.01454 0.01757 2.17851 A15 2.08651 0.00034 -0.00037 0.00466 0.00425 2.09076 A16 2.03557 -0.00319 -0.00273 -0.01888 -0.02166 2.01392 A17 2.16094 0.00286 0.00309 0.01454 0.01757 2.17851 A18 2.08651 0.00034 -0.00037 0.00466 0.00425 2.09076 A19 2.11050 0.00234 0.00075 0.01540 0.01613 2.12662 A20 2.11768 0.00113 0.00108 0.00760 0.00866 2.12634 A21 2.05501 -0.00347 -0.00183 -0.02298 -0.02482 2.03019 A22 2.11050 0.00234 0.00075 0.01540 0.01613 2.12662 A23 2.11768 0.00113 0.00108 0.00760 0.00866 2.12634 A24 2.05501 -0.00347 -0.00183 -0.02298 -0.02482 2.03019 D1 -1.07464 -0.00111 -0.00127 -0.01902 -0.02025 -1.09490 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04100 -0.00129 -0.00029 -0.02173 -0.02200 1.01900 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07464 0.00111 0.00127 0.01902 0.02025 1.09490 D6 -1.02595 -0.00018 0.00099 -0.00271 -0.00174 -1.02769 D7 1.02595 0.00018 -0.00099 0.00271 0.00174 1.02769 D8 -1.04100 0.00129 0.00029 0.02173 0.02200 -1.01900 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12031 -0.00012 0.00099 0.05485 0.05577 -3.06454 D11 0.04101 -0.00035 0.00190 0.03592 0.03785 0.07886 D12 -1.05402 0.00054 -0.00032 0.05713 0.05679 -0.99724 D13 2.10730 0.00030 0.00060 0.03820 0.03886 2.14616 D14 1.04860 0.00045 0.00006 0.05193 0.05195 1.10055 D15 -2.07327 0.00021 0.00098 0.03300 0.03403 -2.03924 D16 -1.04860 -0.00045 -0.00006 -0.05193 -0.05195 -1.10055 D17 2.07327 -0.00021 -0.00098 -0.03300 -0.03403 2.03924 D18 1.05402 -0.00054 0.00032 -0.05713 -0.05679 0.99724 D19 -2.10730 -0.00030 -0.00060 -0.03820 -0.03886 -2.14616 D20 3.12031 0.00012 -0.00099 -0.05485 -0.05577 3.06454 D21 -0.04101 0.00035 -0.00190 -0.03592 -0.03785 -0.07886 D22 0.01717 -0.00016 0.00080 -0.01178 -0.01105 0.00612 D23 -3.12275 -0.00044 0.00087 -0.02245 -0.02164 3.13879 D24 3.13849 0.00005 -0.00014 0.00743 0.00735 -3.13735 D25 -0.00143 -0.00023 -0.00007 -0.00325 -0.00325 -0.00468 D26 -0.01717 0.00016 -0.00080 0.01178 0.01105 -0.00612 D27 3.12275 0.00044 -0.00087 0.02245 0.02164 -3.13879 D28 -3.13849 -0.00005 0.00014 -0.00743 -0.00735 3.13735 D29 0.00143 0.00023 0.00007 0.00325 0.00325 0.00468 Item Value Threshold Converged? Maximum Force 0.004164 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.095315 0.001800 NO RMS Displacement 0.030082 0.001200 NO Predicted change in Energy=-6.063372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003655 -0.008756 -0.011520 2 1 0 0.075797 0.011240 1.071166 3 1 0 1.013519 0.001649 -0.411677 4 6 0 -0.729618 1.266161 -0.501813 5 1 0 -1.739482 1.255756 -0.101656 6 1 0 -0.801760 1.246164 -1.584499 7 6 0 -0.013222 2.518976 -0.059681 8 1 0 0.043058 2.667214 1.005709 9 6 0 -0.712741 -1.261571 -0.453653 10 1 0 -0.769021 -1.409809 -1.519042 11 6 0 -1.251956 -2.145302 0.358853 12 1 0 -1.211842 -2.032302 1.426881 13 1 0 -1.749021 -3.022764 -0.008536 14 6 0 0.525993 3.402707 -0.872187 15 1 0 0.485879 3.289706 -1.940214 16 1 0 1.023058 4.280169 -0.504797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085271 0.000000 3 H 1.086306 1.754491 0.000000 4 C 1.550319 2.167437 2.155375 0.000000 5 H 2.155375 2.493906 3.041038 1.086306 0.000000 6 H 2.167437 3.057401 2.493906 1.085271 1.754491 7 C 2.528248 2.752359 2.741357 1.509387 2.139500 8 H 2.863062 2.656982 3.171122 2.198318 2.529016 9 C 1.509387 2.137034 2.139500 2.528248 2.741357 10 H 2.198318 3.072829 2.529016 2.863062 3.171122 11 C 2.505706 2.630778 3.214886 3.556918 3.466547 12 H 2.764266 2.441436 3.531215 3.851267 3.664171 13 H 3.486563 3.701473 4.115972 4.435920 4.279544 14 C 3.556918 3.934634 3.466547 2.505706 3.214886 15 H 3.851267 4.470449 3.664171 2.764266 3.531215 16 H 4.435920 4.648087 4.279544 3.486563 4.115972 6 7 8 9 10 6 H 0.000000 7 C 2.137034 0.000000 8 H 3.072829 1.077124 0.000000 9 C 2.752359 3.864852 4.258676 0.000000 10 H 2.656982 4.258676 4.863739 1.077124 0.000000 11 C 3.934634 4.844081 5.025514 1.316016 2.073805 12 H 4.470449 4.935654 4.882377 2.092733 3.043361 13 H 4.648087 5.807452 6.051123 2.091365 2.417365 14 C 2.630778 1.316016 2.073805 4.844081 5.025514 15 H 2.441436 2.092733 3.043361 4.935654 4.882377 16 H 3.701473 2.091365 2.417365 5.807452 6.051123 11 12 13 14 15 11 C 0.000000 12 H 1.074738 0.000000 13 H 1.073307 1.824828 0.000000 14 C 5.954575 6.151837 6.870827 0.000000 15 H 6.151837 6.522527 6.969465 1.074738 0.000000 16 H 6.870827 6.969465 7.827102 1.073307 1.824828 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366636 -0.637459 0.245147 2 1 0 0.438778 -0.617462 1.327833 3 1 0 1.376501 -0.627053 -0.155010 4 6 0 -0.366636 0.637459 -0.245147 5 1 0 -1.376501 0.627053 0.155010 6 1 0 -0.438778 0.617462 -1.327833 7 6 0 0.349759 1.890274 0.196986 8 1 0 0.406039 2.038512 1.262375 9 6 0 -0.349759 -1.890274 -0.196986 10 1 0 -0.406039 -2.038512 -1.262375 11 6 0 -0.888975 -2.774004 0.615520 12 1 0 -0.848861 -2.661004 1.683547 13 1 0 -1.386039 -3.651467 0.248131 14 6 0 0.888975 2.774004 -0.615520 15 1 0 0.848861 2.661004 -1.683547 16 1 0 1.386039 3.651467 -0.248131 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1504559 1.3580649 1.3392910 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9969340892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692495991 A.U. after 11 cycles Convg = 0.1422D-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 -0.000197766 -0.000597050 0.000693000 2 1 0.000327067 0.000024918 -0.000318363 3 1 -0.000433511 -0.000185809 0.000198083 4 6 0.000197766 0.000597050 -0.000693000 5 1 0.000433511 0.000185809 -0.000198083 6 1 -0.000327067 -0.000024918 0.000318363 7 6 -0.001509003 0.000137264 0.000208118 8 1 0.000315028 0.000126056 -0.000156584 9 6 0.001509003 -0.000137264 -0.000208118 10 1 -0.000315028 -0.000126056 0.000156584 11 6 0.000025311 -0.000154951 -0.000062202 12 1 0.000027690 -0.000000441 -0.000098388 13 1 -0.000462899 0.000174243 0.000024746 14 6 -0.000025311 0.000154951 0.000062202 15 1 -0.000027690 0.000000441 0.000098388 16 1 0.000462899 -0.000174243 -0.000024746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509003 RMS 0.000413803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001173174 RMS 0.000253232 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.29D-01 RLast= 1.88D-01 DXMaxT set to 5.64D-01 Eigenvalues --- 0.00237 0.00237 0.00239 0.01262 0.01332 Eigenvalues --- 0.02681 0.02682 0.02682 0.02770 0.04002 Eigenvalues --- 0.04085 0.05243 0.05368 0.08975 0.09088 Eigenvalues --- 0.12529 0.12629 0.14717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16132 0.20666 0.21960 Eigenvalues --- 0.22000 0.22763 0.27395 0.28519 0.29453 Eigenvalues --- 0.37018 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37456 Eigenvalues --- 0.53930 0.610981000.000001000.000001000.00000 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=-1.02838186D-04. Quartic linear search produced a step of -0.03186. Iteration 1 RMS(Cart)= 0.01574583 RMS(Int)= 0.00011818 Iteration 2 RMS(Cart)= 0.00020263 RMS(Int)= 0.00003201 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05087 -0.00030 -0.00017 -0.00027 -0.00044 2.05042 R2 2.05282 -0.00048 -0.00011 -0.00097 -0.00108 2.05174 R3 2.92968 0.00117 0.00026 0.00303 0.00329 2.93296 R4 2.85233 -0.00011 0.00056 -0.00216 -0.00160 2.85073 R5 2.05282 -0.00048 -0.00011 -0.00097 -0.00108 2.05174 R6 2.05087 -0.00030 -0.00017 -0.00027 -0.00044 2.05042 R7 2.85233 -0.00011 0.00056 -0.00216 -0.00160 2.85073 R8 2.03547 -0.00012 -0.00018 0.00028 0.00009 2.03556 R9 2.48691 0.00007 -0.00010 0.00072 0.00062 2.48753 R10 2.03547 -0.00012 -0.00018 0.00028 0.00009 2.03556 R11 2.48691 0.00007 -0.00010 0.00072 0.00062 2.48753 R12 2.03096 -0.00010 -0.00014 0.00019 0.00006 2.03102 R13 2.02826 0.00006 -0.00002 0.00021 0.00019 2.02844 R14 2.03096 -0.00010 -0.00014 0.00019 0.00006 2.03102 R15 2.02826 0.00006 -0.00002 0.00021 0.00019 2.02844 A1 1.88128 -0.00011 0.00039 -0.00326 -0.00286 1.87841 A2 1.90900 0.00000 0.00023 0.00056 0.00079 1.90978 A3 1.91672 0.00011 -0.00077 0.00474 0.00397 1.92069 A4 1.89160 0.00011 0.00008 0.00001 0.00009 1.89169 A5 1.91907 -0.00022 -0.00008 -0.00244 -0.00252 1.91655 A6 1.94491 0.00010 0.00016 0.00021 0.00037 1.94527 A7 1.89160 0.00011 0.00008 0.00001 0.00009 1.89169 A8 1.90900 0.00000 0.00023 0.00056 0.00079 1.90978 A9 1.94491 0.00010 0.00016 0.00021 0.00037 1.94527 A10 1.88128 -0.00011 0.00039 -0.00326 -0.00286 1.87841 A11 1.91907 -0.00022 -0.00008 -0.00244 -0.00252 1.91655 A12 1.91672 0.00011 -0.00077 0.00474 0.00397 1.92069 A13 2.01392 0.00027 0.00069 -0.00048 0.00011 2.01402 A14 2.17851 0.00005 -0.00056 0.00185 0.00119 2.17970 A15 2.09076 -0.00032 -0.00014 -0.00142 -0.00166 2.08910 A16 2.01392 0.00027 0.00069 -0.00048 0.00011 2.01402 A17 2.17851 0.00005 -0.00056 0.00185 0.00119 2.17970 A18 2.09076 -0.00032 -0.00014 -0.00142 -0.00166 2.08910 A19 2.12662 -0.00008 -0.00051 0.00126 0.00072 2.12734 A20 2.12634 0.00010 -0.00028 0.00151 0.00121 2.12756 A21 2.03019 -0.00003 0.00079 -0.00267 -0.00191 2.02828 A22 2.12662 -0.00008 -0.00051 0.00126 0.00072 2.12734 A23 2.12634 0.00010 -0.00028 0.00151 0.00121 2.12756 A24 2.03019 -0.00003 0.00079 -0.00267 -0.00191 2.02828 D1 -1.09490 -0.00006 0.00065 -0.00358 -0.00293 -1.09783 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01900 -0.00021 0.00070 -0.00648 -0.00578 1.01322 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09490 0.00006 -0.00065 0.00358 0.00293 1.09783 D6 -1.02769 -0.00014 0.00006 -0.00290 -0.00284 -1.03053 D7 1.02769 0.00014 -0.00006 0.00290 0.00284 1.03053 D8 -1.01900 0.00021 -0.00070 0.00648 0.00578 -1.01322 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06454 -0.00003 -0.00178 0.01257 0.01079 -3.05375 D11 0.07886 0.00035 -0.00121 0.03927 0.03807 0.11693 D12 -0.99724 -0.00023 -0.00181 0.00998 0.00816 -0.98907 D13 2.14616 0.00015 -0.00124 0.03669 0.03545 2.18161 D14 1.10055 -0.00017 -0.00165 0.00850 0.00684 1.10739 D15 -2.03924 0.00020 -0.00108 0.03521 0.03413 -2.00511 D16 -1.10055 0.00017 0.00165 -0.00850 -0.00684 -1.10739 D17 2.03924 -0.00020 0.00108 -0.03521 -0.03413 2.00511 D18 0.99724 0.00023 0.00181 -0.00998 -0.00816 0.98907 D19 -2.14616 -0.00015 0.00124 -0.03669 -0.03545 -2.18161 D20 3.06454 0.00003 0.00178 -0.01257 -0.01079 3.05375 D21 -0.07886 -0.00035 0.00121 -0.03927 -0.03807 -0.11693 D22 0.00612 0.00021 0.00035 0.01435 0.01470 0.02082 D23 3.13879 0.00062 0.00069 0.02765 0.02834 -3.11606 D24 -3.13735 -0.00018 -0.00023 -0.01345 -0.01368 3.13216 D25 -0.00468 0.00022 0.00010 -0.00015 -0.00004 -0.00472 D26 -0.00612 -0.00021 -0.00035 -0.01435 -0.01470 -0.02082 D27 -3.13879 -0.00062 -0.00069 -0.02765 -0.02834 3.11606 D28 3.13735 0.00018 0.00023 0.01345 0.01368 -3.13216 D29 0.00468 -0.00022 -0.00010 0.00015 0.00004 0.00472 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.041596 0.001800 NO RMS Displacement 0.015797 0.001200 NO Predicted change in Energy=-5.256600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012161 -0.006455 -0.015702 2 1 0 0.097809 0.013582 1.065765 3 1 0 1.017387 0.013382 -0.425513 4 6 0 -0.738124 1.263860 -0.497631 5 1 0 -1.743349 1.244022 -0.087820 6 1 0 -0.823771 1.243823 -1.579098 7 6 0 -0.031553 2.522126 -0.058067 8 1 0 0.025530 2.671794 1.007129 9 6 0 -0.694410 -1.264722 -0.455266 10 1 0 -0.751493 -1.414389 -1.520462 11 6 0 -1.251001 -2.138523 0.356794 12 1 0 -1.222697 -2.019509 1.424577 13 1 0 -1.762515 -3.008037 -0.009948 14 6 0 0.525038 3.395928 -0.870127 15 1 0 0.496734 3.276914 -1.937910 16 1 0 1.036552 4.265442 -0.503385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085038 0.000000 3 H 1.085733 1.752009 0.000000 4 C 1.552058 2.169375 2.156551 0.000000 5 H 2.156551 2.496919 3.041410 1.085733 0.000000 6 H 2.169375 3.059102 2.496919 1.085038 1.752009 7 C 2.529314 2.751823 2.743918 1.508541 2.136512 8 H 2.866946 2.659841 3.178584 2.197669 2.523168 9 C 1.508541 2.138973 2.136512 2.529314 2.743918 10 H 2.197669 3.073920 2.523168 2.866946 3.178584 11 C 2.506002 2.636946 3.223086 3.545320 3.446984 12 H 2.766164 2.450702 3.545907 3.835389 3.634427 13 H 3.486977 3.707849 4.126685 4.419991 4.252816 14 C 3.545320 3.920518 3.446984 2.506002 3.223086 15 H 3.835389 4.453149 3.634427 2.766164 3.545907 16 H 4.419991 4.628368 4.252816 3.486977 4.126685 6 7 8 9 10 6 H 0.000000 7 C 2.138973 0.000000 8 H 3.073920 1.077173 0.000000 9 C 2.751823 3.864889 4.260642 0.000000 10 H 2.659841 4.260642 4.867174 1.077173 0.000000 11 C 3.920518 4.835371 5.019125 1.316344 2.073154 12 H 4.453149 4.923770 4.872439 2.093466 3.043264 13 H 4.628368 5.794934 6.040864 2.092440 2.417340 14 C 2.636946 1.316344 2.073154 4.835371 5.019125 15 H 2.450702 2.093466 3.043264 4.923770 4.872439 16 H 3.707849 2.092440 2.417340 5.794934 6.040864 11 12 13 14 15 11 C 0.000000 12 H 1.074768 0.000000 13 H 1.073407 1.823857 0.000000 14 C 5.940521 6.135731 6.854457 0.000000 15 H 6.135731 6.504987 6.951392 1.074768 0.000000 16 H 6.854457 6.951392 7.809082 1.073407 1.823857 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375143 -0.635157 0.240965 2 1 0 0.460790 -0.615120 1.322432 3 1 0 1.380368 -0.615320 -0.168847 4 6 0 -0.375143 0.635157 -0.240965 5 1 0 -1.380368 0.615320 0.168847 6 1 0 -0.460790 0.615120 -1.322432 7 6 0 0.331429 1.893424 0.198599 8 1 0 0.388511 2.043092 1.263796 9 6 0 -0.331429 -1.893424 -0.198599 10 1 0 -0.388511 -2.043092 -1.263796 11 6 0 -0.888019 -2.767225 0.613460 12 1 0 -0.859715 -2.648212 1.681243 13 1 0 -1.399534 -3.636740 0.246719 14 6 0 0.888019 2.767225 -0.613460 15 1 0 0.859715 2.648212 -1.681243 16 1 0 1.399534 3.636740 -0.246719 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9421582 1.3623893 1.3451135 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0641809297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692514809 A.U. after 9 cycles Convg = 0.7580D-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 0.001194727 -0.000284448 0.000462439 2 1 -0.000153443 -0.000114446 -0.000149361 3 1 0.000000431 0.000301101 0.000006965 4 6 -0.001194727 0.000284448 -0.000462439 5 1 -0.000000431 -0.000301101 -0.000006965 6 1 0.000153443 0.000114446 0.000149361 7 6 0.001352096 -0.000394539 0.000085666 8 1 -0.000326559 0.000351793 -0.000178735 9 6 -0.001352096 0.000394539 -0.000085666 10 1 0.000326559 -0.000351793 0.000178735 11 6 -0.000329674 0.000310463 0.000005251 12 1 0.000308257 0.000034806 -0.000091715 13 1 0.000328227 -0.000124321 -0.000135988 14 6 0.000329674 -0.000310463 -0.000005251 15 1 -0.000308257 -0.000034806 0.000091715 16 1 -0.000328227 0.000124321 0.000135988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352096 RMS 0.000436689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000480822 RMS 0.000215276 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 3.58D-01 RLast= 1.04D-01 DXMaxT set to 5.64D-01 Eigenvalues --- 0.00203 0.00237 0.00237 0.01262 0.01734 Eigenvalues --- 0.02613 0.02681 0.02681 0.03506 0.04074 Eigenvalues --- 0.04359 0.05284 0.05364 0.08983 0.09141 Eigenvalues --- 0.12635 0.13086 0.14780 0.15996 0.16000 Eigenvalues --- 0.16000 0.16010 0.16105 0.20314 0.21954 Eigenvalues --- 0.22001 0.23286 0.27260 0.28519 0.29392 Eigenvalues --- 0.36978 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37376 Eigenvalues --- 0.53930 0.609931000.000001000.000001000.00000 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=-1.39220115D-05. Quartic linear search produced a step of -0.38963. Iteration 1 RMS(Cart)= 0.00400286 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00016 0.00017 -0.00060 -0.00043 2.04999 R2 2.05174 0.00000 0.00042 -0.00061 -0.00019 2.05155 R3 2.93296 0.00008 -0.00128 0.00209 0.00081 2.93377 R4 2.85073 0.00015 0.00062 -0.00008 0.00054 2.85127 R5 2.05174 0.00000 0.00042 -0.00061 -0.00019 2.05155 R6 2.05042 -0.00016 0.00017 -0.00060 -0.00043 2.04999 R7 2.85073 0.00015 0.00062 -0.00008 0.00054 2.85127 R8 2.03556 -0.00015 -0.00004 -0.00033 -0.00036 2.03520 R9 2.48753 -0.00041 -0.00024 -0.00029 -0.00053 2.48700 R10 2.03556 -0.00015 -0.00004 -0.00033 -0.00036 2.03520 R11 2.48753 -0.00041 -0.00024 -0.00029 -0.00053 2.48700 R12 2.03102 -0.00008 -0.00002 -0.00020 -0.00023 2.03079 R13 2.02844 -0.00001 -0.00007 0.00007 0.00000 2.02844 R14 2.03102 -0.00008 -0.00002 -0.00020 -0.00023 2.03079 R15 2.02844 -0.00001 -0.00007 0.00007 0.00000 2.02844 A1 1.87841 -0.00001 0.00111 -0.00050 0.00061 1.87902 A2 1.90978 0.00019 -0.00031 0.00052 0.00021 1.91000 A3 1.92069 -0.00002 -0.00155 0.00047 -0.00107 1.91962 A4 1.89169 -0.00007 -0.00004 -0.00020 -0.00023 1.89145 A5 1.91655 0.00041 0.00098 0.00087 0.00185 1.91841 A6 1.94527 -0.00048 -0.00014 -0.00115 -0.00129 1.94398 A7 1.89169 -0.00007 -0.00004 -0.00020 -0.00023 1.89145 A8 1.90978 0.00019 -0.00031 0.00052 0.00021 1.91000 A9 1.94527 -0.00048 -0.00014 -0.00115 -0.00129 1.94398 A10 1.87841 -0.00001 0.00111 -0.00050 0.00061 1.87902 A11 1.91655 0.00041 0.00098 0.00087 0.00185 1.91841 A12 1.92069 -0.00002 -0.00155 0.00047 -0.00107 1.91962 A13 2.01402 0.00027 -0.00004 0.00152 0.00150 2.01552 A14 2.17970 -0.00021 -0.00046 -0.00028 -0.00072 2.17898 A15 2.08910 -0.00006 0.00065 -0.00121 -0.00054 2.08855 A16 2.01402 0.00027 -0.00004 0.00152 0.00150 2.01552 A17 2.17970 -0.00021 -0.00046 -0.00028 -0.00072 2.17898 A18 2.08910 -0.00006 0.00065 -0.00121 -0.00054 2.08855 A19 2.12734 -0.00016 -0.00028 -0.00063 -0.00091 2.12643 A20 2.12756 -0.00008 -0.00047 0.00012 -0.00035 2.12721 A21 2.02828 0.00024 0.00074 0.00052 0.00126 2.02954 A22 2.12734 -0.00016 -0.00028 -0.00063 -0.00091 2.12643 A23 2.12756 -0.00008 -0.00047 0.00012 -0.00035 2.12721 A24 2.02828 0.00024 0.00074 0.00052 0.00126 2.02954 D1 -1.09783 0.00005 0.00114 -0.00043 0.00072 -1.09712 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01322 0.00021 0.00225 -0.00019 0.00206 1.01528 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09783 -0.00005 -0.00114 0.00043 -0.00072 1.09712 D6 -1.03053 0.00016 0.00111 0.00023 0.00134 -1.02919 D7 1.03053 -0.00016 -0.00111 -0.00023 -0.00134 1.02919 D8 -1.01322 -0.00021 -0.00225 0.00019 -0.00206 -1.01528 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05375 0.00009 -0.00420 0.01726 0.01306 -3.04069 D11 0.11693 -0.00025 -0.01483 0.01606 0.00122 0.11815 D12 -0.98907 0.00031 -0.00318 0.01746 0.01428 -0.97479 D13 2.18161 -0.00003 -0.01381 0.01626 0.00244 2.18405 D14 1.10739 0.00018 -0.00267 0.01704 0.01438 1.12177 D15 -2.00511 -0.00016 -0.01330 0.01585 0.00254 -2.00257 D16 -1.10739 -0.00018 0.00267 -0.01704 -0.01438 -1.12177 D17 2.00511 0.00016 0.01330 -0.01585 -0.00254 2.00257 D18 0.98907 -0.00031 0.00318 -0.01746 -0.01428 0.97479 D19 -2.18161 0.00003 0.01381 -0.01626 -0.00244 -2.18405 D20 3.05375 -0.00009 0.00420 -0.01726 -0.01306 3.04069 D21 -0.11693 0.00025 0.01483 -0.01606 -0.00122 -0.11815 D22 0.02082 0.00003 -0.00573 0.00433 -0.00139 0.01943 D23 -3.11606 -0.00047 -0.01104 0.00047 -0.01057 -3.12662 D24 3.13216 0.00039 0.00533 0.00562 0.01094 -3.14008 D25 -0.00472 -0.00012 0.00001 0.00175 0.00176 -0.00295 D26 -0.02082 -0.00003 0.00573 -0.00433 0.00139 -0.01943 D27 3.11606 0.00047 0.01104 -0.00047 0.01057 3.12662 D28 -3.13216 -0.00039 -0.00533 -0.00562 -0.01094 3.14008 D29 0.00472 0.00012 -0.00001 -0.00175 -0.00176 0.00295 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-1.991293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012877 -0.006965 -0.017484 2 1 0 0.100462 0.010840 1.063637 3 1 0 1.017013 0.013827 -0.429647 4 6 0 -0.738840 1.264370 -0.495849 5 1 0 -1.742976 1.243577 -0.083686 6 1 0 -0.826425 1.246565 -1.576971 7 6 0 -0.028869 2.521177 -0.056599 8 1 0 0.020706 2.677396 1.007839 9 6 0 -0.697094 -1.263773 -0.456734 10 1 0 -0.746669 -1.419991 -1.521172 11 6 0 -1.254153 -2.135987 0.356258 12 1 0 -1.224432 -2.015329 1.423697 13 1 0 -1.759844 -3.009321 -0.009483 14 6 0 0.528190 3.393392 -0.869591 15 1 0 0.498469 3.272734 -1.937030 16 1 0 1.033881 4.266726 -0.503851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084809 0.000000 3 H 1.085633 1.752134 0.000000 4 C 1.552484 2.169738 2.156678 0.000000 5 H 2.156678 2.496849 3.041301 1.085633 0.000000 6 H 2.169738 3.059239 2.496849 1.084809 1.752134 7 C 2.528790 2.751990 2.742232 1.508829 2.138027 8 H 2.873524 2.668332 3.186470 2.198779 2.521475 9 C 1.508829 2.138285 2.138027 2.528790 2.742232 10 H 2.198779 3.073459 2.521475 2.873524 3.186470 11 C 2.505550 2.635191 3.224522 3.543172 3.442957 12 H 2.764319 2.447518 3.546327 3.831042 3.627887 13 H 3.486652 3.705900 4.126366 4.420796 4.253579 14 C 3.543172 3.919436 3.442957 2.505550 3.224522 15 H 3.831042 4.449985 3.627887 2.764319 3.546327 16 H 4.420796 4.630427 4.253579 3.486652 4.126366 6 7 8 9 10 6 H 0.000000 7 C 2.138285 0.000000 8 H 3.073459 1.076982 0.000000 9 C 2.751990 3.864256 4.265327 0.000000 10 H 2.668332 4.265327 4.875791 1.076982 0.000000 11 C 3.919436 4.833317 5.021800 1.316066 2.072422 12 H 4.449985 4.919404 4.872881 2.092593 3.042193 13 H 4.630427 5.795249 6.045167 2.091987 2.416133 14 C 2.635191 1.316066 2.072422 4.833317 5.021800 15 H 2.447518 2.092593 3.042193 4.919404 4.872881 16 H 3.705900 2.091987 2.416133 5.795249 6.045167 11 12 13 14 15 11 C 0.000000 12 H 1.074648 0.000000 13 H 1.073406 1.824470 0.000000 14 C 5.937465 6.130670 6.853439 0.000000 15 H 6.130670 6.498191 6.948355 1.074648 0.000000 16 H 6.853439 6.948355 7.809620 1.073406 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375859 -0.635668 0.239183 2 1 0 0.463443 -0.617862 1.320304 3 1 0 1.379994 -0.614875 -0.172980 4 6 0 -0.375859 0.635668 -0.239183 5 1 0 -1.379994 0.614875 0.172980 6 1 0 -0.463443 0.617862 -1.320304 7 6 0 0.334113 1.892475 0.200067 8 1 0 0.383687 2.048693 1.264506 9 6 0 -0.334113 -1.892475 -0.200067 10 1 0 -0.383687 -2.048693 -1.264506 11 6 0 -0.891172 -2.764690 0.612924 12 1 0 -0.861450 -2.644031 1.680364 13 1 0 -1.396862 -3.638024 0.247184 14 6 0 0.891172 2.764690 -0.612924 15 1 0 0.861450 2.644031 -1.680364 16 1 0 1.396862 3.638024 -0.247184 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9209168 1.3633056 1.3460709 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0855517928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692534506 A.U. after 9 cycles Convg = 0.9171D-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 0.000278222 -0.000176758 0.000116253 2 1 -0.000104442 0.000015128 -0.000011016 3 1 -0.000036873 0.000099403 -0.000039242 4 6 -0.000278222 0.000176758 -0.000116253 5 1 0.000036873 -0.000099403 0.000039242 6 1 0.000104442 -0.000015128 0.000011016 7 6 0.000034595 -0.000023660 0.000161719 8 1 0.000041254 -0.000019959 -0.000019564 9 6 -0.000034595 0.000023660 -0.000161719 10 1 -0.000041254 0.000019959 0.000019564 11 6 0.000014394 -0.000115247 0.000130942 12 1 -0.000028191 0.000061246 0.000006819 13 1 0.000008781 0.000035070 -0.000035325 14 6 -0.000014394 0.000115247 -0.000130942 15 1 0.000028191 -0.000061246 -0.000006819 16 1 -0.000008781 -0.000035070 0.000035325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278222 RMS 0.000094512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108383 RMS 0.000046771 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 1 2 3 4 5 Trust test= 9.89D-01 RLast= 4.13D-02 DXMaxT set to 5.64D-01 Eigenvalues --- 0.00205 0.00237 0.00237 0.01260 0.01753 Eigenvalues --- 0.02681 0.02681 0.02734 0.03883 0.04084 Eigenvalues --- 0.04324 0.05315 0.05367 0.08896 0.08970 Eigenvalues --- 0.12626 0.12799 0.14825 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16064 0.20811 0.21954 Eigenvalues --- 0.22000 0.22300 0.27411 0.28519 0.29222 Eigenvalues --- 0.36773 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37252 0.37365 Eigenvalues --- 0.53930 0.619541000.000001000.000001000.00000 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=-1.60445969D-06. Quartic linear search produced a step of -0.01016. Iteration 1 RMS(Cart)= 0.00116685 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 R2 2.05155 -0.00002 0.00000 -0.00008 -0.00008 2.05147 R3 2.93377 0.00007 -0.00001 0.00030 0.00029 2.93406 R4 2.85127 0.00003 -0.00001 0.00019 0.00018 2.85146 R5 2.05155 -0.00002 0.00000 -0.00008 -0.00008 2.05147 R6 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 R7 2.85127 0.00003 -0.00001 0.00019 0.00018 2.85146 R8 2.03520 -0.00002 0.00000 -0.00010 -0.00009 2.03511 R9 2.48700 0.00008 0.00001 0.00013 0.00013 2.48713 R10 2.03520 -0.00002 0.00000 -0.00010 -0.00009 2.03511 R11 2.48700 0.00008 0.00001 0.00013 0.00013 2.48713 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02844 -0.00002 0.00000 -0.00006 -0.00006 2.02839 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02844 -0.00002 0.00000 -0.00006 -0.00006 2.02839 A1 1.87902 0.00004 -0.00001 0.00089 0.00088 1.87991 A2 1.91000 -0.00001 0.00000 -0.00049 -0.00049 1.90951 A3 1.91962 0.00000 0.00001 -0.00040 -0.00039 1.91923 A4 1.89145 -0.00006 0.00000 -0.00047 -0.00047 1.89098 A5 1.91841 0.00010 -0.00002 0.00109 0.00107 1.91948 A6 1.94398 -0.00007 0.00001 -0.00058 -0.00056 1.94341 A7 1.89145 -0.00006 0.00000 -0.00047 -0.00047 1.89098 A8 1.91000 -0.00001 0.00000 -0.00049 -0.00049 1.90951 A9 1.94398 -0.00007 0.00001 -0.00058 -0.00056 1.94341 A10 1.87902 0.00004 -0.00001 0.00089 0.00088 1.87991 A11 1.91841 0.00010 -0.00002 0.00109 0.00107 1.91948 A12 1.91962 0.00000 0.00001 -0.00040 -0.00039 1.91923 A13 2.01552 0.00006 -0.00002 0.00045 0.00043 2.01595 A14 2.17898 -0.00011 0.00001 -0.00059 -0.00058 2.17840 A15 2.08855 0.00005 0.00001 0.00014 0.00014 2.08870 A16 2.01552 0.00006 -0.00002 0.00045 0.00043 2.01595 A17 2.17898 -0.00011 0.00001 -0.00059 -0.00058 2.17840 A18 2.08855 0.00005 0.00001 0.00014 0.00014 2.08870 A19 2.12643 -0.00002 0.00001 -0.00022 -0.00021 2.12622 A20 2.12721 -0.00004 0.00000 -0.00026 -0.00026 2.12695 A21 2.02954 0.00006 -0.00001 0.00049 0.00047 2.03001 A22 2.12643 -0.00002 0.00001 -0.00022 -0.00021 2.12622 A23 2.12721 -0.00004 0.00000 -0.00026 -0.00026 2.12695 A24 2.02954 0.00006 -0.00001 0.00049 0.00047 2.03001 D1 -1.09712 0.00001 -0.00001 0.00053 0.00052 -1.09660 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01528 0.00005 -0.00002 0.00122 0.00120 1.01648 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09712 -0.00001 0.00001 -0.00053 -0.00052 1.09660 D6 -1.02919 0.00004 -0.00001 0.00069 0.00067 -1.02852 D7 1.02919 -0.00004 0.00001 -0.00069 -0.00067 1.02852 D8 -1.01528 -0.00005 0.00002 -0.00122 -0.00120 -1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04069 -0.00006 -0.00013 -0.00027 -0.00041 -3.04110 D11 0.11815 -0.00005 -0.00001 0.00030 0.00029 0.11844 D12 -0.97479 0.00005 -0.00015 0.00124 0.00109 -0.97370 D13 2.18405 0.00006 -0.00002 0.00181 0.00179 2.18584 D14 1.12177 -0.00001 -0.00015 0.00100 0.00085 1.12262 D15 -2.00257 0.00001 -0.00003 0.00158 0.00155 -2.00102 D16 -1.12177 0.00001 0.00015 -0.00100 -0.00085 -1.12262 D17 2.00257 -0.00001 0.00003 -0.00158 -0.00155 2.00102 D18 0.97479 -0.00005 0.00015 -0.00124 -0.00109 0.97370 D19 -2.18405 -0.00006 0.00002 -0.00181 -0.00179 -2.18584 D20 3.04069 0.00006 0.00013 0.00027 0.00041 3.04110 D21 -0.11815 0.00005 0.00001 -0.00030 -0.00029 -0.11844 D22 0.01943 -0.00004 0.00001 -0.00105 -0.00104 0.01839 D23 -3.12662 0.00002 0.00011 0.00040 0.00051 -3.12611 D24 -3.14008 -0.00006 -0.00011 -0.00165 -0.00176 3.14134 D25 -0.00295 0.00000 -0.00002 -0.00019 -0.00021 -0.00316 D26 -0.01943 0.00004 -0.00001 0.00105 0.00104 -0.01839 D27 3.12662 -0.00002 -0.00011 -0.00040 -0.00051 3.12611 D28 3.14008 0.00006 0.00011 0.00165 0.00176 -3.14134 D29 0.00295 0.00000 0.00002 0.00019 0.00021 0.00316 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-8.042347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013582 -0.006810 -0.017927 2 1 0 0.100687 0.010646 1.063186 3 1 0 1.017455 0.015627 -0.430535 4 6 0 -0.739545 1.264214 -0.495406 5 1 0 -1.743418 1.241778 -0.082798 6 1 0 -0.826650 1.246759 -1.576520 7 6 0 -0.029521 2.521048 -0.055984 8 1 0 0.020367 2.677485 1.008358 9 6 0 -0.696442 -1.263643 -0.457349 10 1 0 -0.746329 -1.420080 -1.521691 11 6 0 -1.253876 -2.135245 0.356155 12 1 0 -1.225040 -2.013198 1.423465 13 1 0 -1.760003 -3.008380 -0.009370 14 6 0 0.527913 3.392650 -0.869488 15 1 0 0.499077 3.270603 -1.936798 16 1 0 1.034040 4.265785 -0.503963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.085592 1.752625 0.000000 4 C 1.552639 2.169478 2.156438 0.000000 5 H 2.156438 2.495934 3.040853 1.085592 0.000000 6 H 2.169478 3.058754 2.495934 1.084757 1.752625 7 C 2.528511 2.751657 2.741091 1.508925 2.138853 8 H 2.873803 2.668611 3.185920 2.199115 2.522461 9 C 1.508925 2.138049 2.138853 2.528511 2.741091 10 H 2.199115 3.073435 2.522461 2.873803 3.185920 11 C 2.505319 2.634308 3.225535 3.542036 3.440438 12 H 2.763582 2.446077 3.547144 3.828734 3.623867 13 H 3.486416 3.705005 4.127502 4.419573 4.250824 14 C 3.542036 3.918636 3.440438 2.505319 3.225535 15 H 3.828734 4.448139 3.623867 2.763582 3.547144 16 H 4.419573 4.629613 4.250824 3.486416 4.127502 6 7 8 9 10 6 H 0.000000 7 C 2.138049 0.000000 8 H 3.073435 1.076933 0.000000 9 C 2.751657 3.863905 4.265513 0.000000 10 H 2.668611 4.265513 4.876372 1.076933 0.000000 11 C 3.918636 4.832180 5.021098 1.316135 2.072527 12 H 4.448139 4.917054 4.870919 2.092536 3.042186 13 H 4.629613 5.794076 6.044381 2.091878 2.416060 14 C 2.634308 1.316135 2.072527 4.832180 5.021098 15 H 2.446077 2.092536 3.042186 4.917054 4.870919 16 H 3.705005 2.091878 2.416060 5.794076 6.044381 11 12 13 14 15 11 C 0.000000 12 H 1.074652 0.000000 13 H 1.073377 1.824716 0.000000 14 C 5.935874 6.128105 6.851828 0.000000 15 H 6.128105 6.494805 6.945793 1.074652 0.000000 16 H 6.851828 6.945793 7.807994 1.073377 1.824716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376563 -0.635512 0.238740 2 1 0 0.463668 -0.618057 1.319853 3 1 0 1.380437 -0.613075 -0.173869 4 6 0 -0.376563 0.635512 -0.238740 5 1 0 -1.380437 0.613075 0.173869 6 1 0 -0.463668 0.618057 -1.319853 7 6 0 0.333460 1.892346 0.200682 8 1 0 0.383348 2.048782 1.265025 9 6 0 -0.333460 -1.892346 -0.200682 10 1 0 -0.383348 -2.048782 -1.265025 11 6 0 -0.890895 -2.763947 0.612821 12 1 0 -0.862058 -2.641900 1.680131 13 1 0 -1.397021 -3.637082 0.247296 14 6 0 0.890895 2.763947 -0.612821 15 1 0 0.862058 2.641900 -1.680131 16 1 0 1.397021 3.637082 -0.247296 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046707 1.3639435 1.3467255 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0987554362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692535223 A.U. after 8 cycles Convg = 0.2724D-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 0.000044652 -0.000101198 0.000039672 2 1 0.000002172 0.000003717 0.000007416 3 1 -0.000025946 -0.000011381 0.000002934 4 6 -0.000044652 0.000101198 -0.000039672 5 1 0.000025946 0.000011381 -0.000002934 6 1 -0.000002172 -0.000003717 -0.000007416 7 6 -0.000040636 -0.000001710 0.000022207 8 1 -0.000011102 -0.000000388 0.000003822 9 6 0.000040636 0.000001710 -0.000022207 10 1 0.000011102 0.000000388 -0.000003822 11 6 -0.000040120 0.000019736 0.000011298 12 1 0.000024925 -0.000018961 0.000003199 13 1 -0.000003619 0.000000860 0.000004465 14 6 0.000040120 -0.000019736 -0.000011298 15 1 -0.000024925 0.000018961 -0.000003199 16 1 0.000003619 -0.000000860 -0.000004465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101198 RMS 0.000028962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125369 RMS 0.000018465 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 1 2 3 4 5 6 Trust test= 8.92D-01 RLast= 6.04D-03 DXMaxT set to 5.64D-01 Eigenvalues --- 0.00209 0.00237 0.00237 0.01260 0.01743 Eigenvalues --- 0.02681 0.02681 0.02876 0.04090 0.04246 Eigenvalues --- 0.04312 0.05196 0.05370 0.08739 0.08961 Eigenvalues --- 0.12621 0.12837 0.14909 0.15998 0.16000 Eigenvalues --- 0.16000 0.16021 0.16161 0.20303 0.21726 Eigenvalues --- 0.21955 0.22000 0.27584 0.28519 0.29741 Eigenvalues --- 0.36916 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37327 0.37444 Eigenvalues --- 0.53930 0.616601000.000001000.000001000.00000 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=-1.47858469D-07. Quartic linear search produced a step of -0.09752. Iteration 1 RMS(Cart)= 0.00032413 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00001 0.00001 0.00000 0.00001 2.04991 R2 2.05147 -0.00003 0.00001 -0.00008 -0.00007 2.05140 R3 2.93406 0.00013 -0.00003 0.00046 0.00043 2.93449 R4 2.85146 -0.00002 -0.00002 -0.00004 -0.00005 2.85140 R5 2.05147 -0.00003 0.00001 -0.00008 -0.00007 2.05140 R6 2.04989 0.00001 0.00001 0.00000 0.00001 2.04991 R7 2.85146 -0.00002 -0.00002 -0.00004 -0.00005 2.85140 R8 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03511 R9 2.48713 0.00002 -0.00001 0.00006 0.00005 2.48718 R10 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03511 R11 2.48713 0.00002 -0.00001 0.00006 0.00005 2.48718 R12 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R13 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 R14 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R15 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 A1 1.87991 0.00000 -0.00009 0.00019 0.00010 1.88001 A2 1.90951 0.00000 0.00005 -0.00008 -0.00003 1.90948 A3 1.91923 0.00000 0.00004 0.00002 0.00006 1.91929 A4 1.89098 0.00000 0.00005 -0.00011 -0.00007 1.89092 A5 1.91948 -0.00001 -0.00010 0.00009 -0.00001 1.91947 A6 1.94341 0.00001 0.00005 -0.00010 -0.00005 1.94337 A7 1.89098 0.00000 0.00005 -0.00011 -0.00007 1.89092 A8 1.90951 0.00000 0.00005 -0.00008 -0.00003 1.90948 A9 1.94341 0.00001 0.00005 -0.00010 -0.00005 1.94337 A10 1.87991 0.00000 -0.00009 0.00019 0.00010 1.88001 A11 1.91948 -0.00001 -0.00010 0.00009 -0.00001 1.91947 A12 1.91923 0.00000 0.00004 0.00002 0.00006 1.91929 A13 2.01595 0.00000 -0.00004 0.00006 0.00002 2.01597 A14 2.17840 -0.00001 0.00006 -0.00016 -0.00011 2.17829 A15 2.08870 0.00001 -0.00001 0.00010 0.00008 2.08878 A16 2.01595 0.00000 -0.00004 0.00006 0.00002 2.01597 A17 2.17840 -0.00001 0.00006 -0.00016 -0.00011 2.17829 A18 2.08870 0.00001 -0.00001 0.00010 0.00008 2.08878 A19 2.12622 0.00000 0.00002 -0.00002 0.00000 2.12622 A20 2.12695 0.00000 0.00002 -0.00002 0.00000 2.12695 A21 2.03001 -0.00001 -0.00005 0.00004 -0.00001 2.03000 A22 2.12622 0.00000 0.00002 -0.00002 0.00000 2.12622 A23 2.12695 0.00000 0.00002 -0.00002 0.00000 2.12695 A24 2.03001 -0.00001 -0.00005 0.00004 -0.00001 2.03000 D1 -1.09660 0.00000 -0.00005 0.00012 0.00007 -1.09653 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01648 -0.00001 -0.00012 0.00009 -0.00002 1.01645 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09660 0.00000 0.00005 -0.00012 -0.00007 1.09653 D6 -1.02852 -0.00001 -0.00007 -0.00003 -0.00009 -1.02861 D7 1.02852 0.00001 0.00007 0.00003 0.00009 1.02861 D8 -1.01648 0.00001 0.00012 -0.00009 0.00002 -1.01645 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04110 0.00000 0.00004 -0.00054 -0.00050 -3.04160 D11 0.11844 0.00000 -0.00003 -0.00021 -0.00024 0.11820 D12 -0.97370 0.00000 -0.00011 -0.00024 -0.00035 -0.97405 D13 2.18584 0.00000 -0.00017 0.00009 -0.00009 2.18575 D14 1.12262 0.00000 -0.00008 -0.00039 -0.00047 1.12215 D15 -2.00102 0.00000 -0.00015 -0.00006 -0.00021 -2.00123 D16 -1.12262 0.00000 0.00008 0.00039 0.00047 -1.12215 D17 2.00102 0.00000 0.00015 0.00006 0.00021 2.00123 D18 0.97370 0.00000 0.00011 0.00024 0.00035 0.97405 D19 -2.18584 0.00000 0.00017 -0.00009 0.00009 -2.18575 D20 3.04110 0.00000 -0.00004 0.00054 0.00050 3.04160 D21 -0.11844 0.00000 0.00003 0.00021 0.00024 -0.11820 D22 0.01839 0.00003 0.00010 0.00082 0.00092 0.01932 D23 -3.12611 0.00000 -0.00005 0.00026 0.00021 -3.12590 D24 3.14134 0.00002 0.00017 0.00048 0.00065 -3.14119 D25 -0.00316 0.00000 0.00002 -0.00008 -0.00006 -0.00322 D26 -0.01839 -0.00003 -0.00010 -0.00082 -0.00092 -0.01932 D27 3.12611 0.00000 0.00005 -0.00026 -0.00021 3.12590 D28 -3.14134 -0.00002 -0.00017 -0.00048 -0.00065 3.14119 D29 0.00316 0.00000 -0.00002 0.00008 0.00006 0.00322 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-8.240950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5526 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4067 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9637 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3454 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.978 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3494 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3454 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4067 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3494 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7108 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.978 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9637 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5057 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.813 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6734 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5057 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.813 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6734 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8234 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3111 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8234 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3111 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8303 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.2399 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8303 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.9298 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.9298 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.2399 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -174.2421 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 6.7862 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -55.7889 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 125.2394 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.3217 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -114.65 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.3217 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 114.65 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 55.7889 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -125.2394 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.2421 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -6.7862 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 1.0539 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.1131 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -180.0142 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1812 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -1.0539 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.1131 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 180.0142 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013582 -0.006810 -0.017927 2 1 0 0.100687 0.010646 1.063186 3 1 0 1.017455 0.015627 -0.430535 4 6 0 -0.739545 1.264214 -0.495406 5 1 0 -1.743418 1.241778 -0.082798 6 1 0 -0.826650 1.246759 -1.576520 7 6 0 -0.029521 2.521048 -0.055984 8 1 0 0.020367 2.677485 1.008358 9 6 0 -0.696442 -1.263643 -0.457349 10 1 0 -0.746329 -1.420080 -1.521691 11 6 0 -1.253876 -2.135245 0.356155 12 1 0 -1.225040 -2.013198 1.423465 13 1 0 -1.760003 -3.008380 -0.009370 14 6 0 0.527913 3.392650 -0.869488 15 1 0 0.499077 3.270603 -1.936798 16 1 0 1.034040 4.265785 -0.503963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.085592 1.752625 0.000000 4 C 1.552639 2.169478 2.156438 0.000000 5 H 2.156438 2.495934 3.040853 1.085592 0.000000 6 H 2.169478 3.058754 2.495934 1.084757 1.752625 7 C 2.528511 2.751657 2.741091 1.508925 2.138853 8 H 2.873803 2.668611 3.185920 2.199115 2.522461 9 C 1.508925 2.138049 2.138853 2.528511 2.741091 10 H 2.199115 3.073435 2.522461 2.873803 3.185920 11 C 2.505319 2.634308 3.225535 3.542036 3.440438 12 H 2.763582 2.446077 3.547144 3.828734 3.623867 13 H 3.486416 3.705005 4.127502 4.419573 4.250824 14 C 3.542036 3.918636 3.440438 2.505319 3.225535 15 H 3.828734 4.448139 3.623867 2.763582 3.547144 16 H 4.419573 4.629613 4.250824 3.486416 4.127502 6 7 8 9 10 6 H 0.000000 7 C 2.138049 0.000000 8 H 3.073435 1.076933 0.000000 9 C 2.751657 3.863905 4.265513 0.000000 10 H 2.668611 4.265513 4.876372 1.076933 0.000000 11 C 3.918636 4.832180 5.021098 1.316135 2.072527 12 H 4.448139 4.917054 4.870919 2.092536 3.042186 13 H 4.629613 5.794076 6.044381 2.091878 2.416060 14 C 2.634308 1.316135 2.072527 4.832180 5.021098 15 H 2.446077 2.092536 3.042186 4.917054 4.870919 16 H 3.705005 2.091878 2.416060 5.794076 6.044381 11 12 13 14 15 11 C 0.000000 12 H 1.074652 0.000000 13 H 1.073377 1.824716 0.000000 14 C 5.935874 6.128105 6.851828 0.000000 15 H 6.128105 6.494805 6.945793 1.074652 0.000000 16 H 6.851828 6.945793 7.807994 1.073377 1.824716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376563 -0.635512 0.238740 2 1 0 0.463668 -0.618057 1.319853 3 1 0 1.380437 -0.613075 -0.173869 4 6 0 -0.376563 0.635512 -0.238740 5 1 0 -1.380437 0.613075 0.173869 6 1 0 -0.463668 0.618057 -1.319853 7 6 0 0.333460 1.892346 0.200682 8 1 0 0.383348 2.048782 1.265025 9 6 0 -0.333460 -1.892346 -0.200682 10 1 0 -0.383348 -2.048782 -1.265025 11 6 0 -0.890895 -2.763947 0.612821 12 1 0 -0.862058 -2.641900 1.680131 13 1 0 -1.397021 -3.637082 0.247296 14 6 0 0.890895 2.763947 -0.612821 15 1 0 0.862058 2.641900 -1.680131 16 1 0 1.397021 3.637082 -0.247296 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046707 1.3639435 1.3467255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63806 -0.61330 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52800 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33428 0.34210 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43791 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98690 0.99997 1.01565 1.01846 Alpha virt. eigenvalues -- 1.09454 1.10514 1.11894 1.12370 1.12463 Alpha virt. eigenvalues -- 1.19321 1.21509 1.27297 1.30304 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43030 1.46178 1.62116 1.66275 1.72143 Alpha virt. eigenvalues -- 1.76266 1.81102 1.98568 2.16372 2.22793 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463056 0.391658 0.382672 0.234484 -0.049140 -0.043519 2 H 0.391658 0.499288 -0.022578 -0.043519 -0.001047 0.002816 3 H 0.382672 -0.022578 0.500971 -0.049140 0.003368 -0.001047 4 C 0.234484 -0.043519 -0.049140 5.463056 0.382672 0.391658 5 H -0.049140 -0.001047 0.003368 0.382672 0.500971 -0.022578 6 H -0.043519 0.002816 -0.001047 0.391658 -0.022578 0.499288 7 C -0.082199 -0.000108 0.000959 0.273850 -0.045490 -0.049636 8 H -0.000135 0.001403 0.000209 -0.040148 -0.000554 0.002211 9 C 0.273850 -0.049636 -0.045490 -0.082199 0.000959 -0.000108 10 H -0.040148 0.002211 -0.000554 -0.000135 0.000209 0.001403 11 C -0.080074 0.001784 0.000949 0.000763 0.000918 0.000182 12 H -0.001949 0.002262 0.000057 0.000056 0.000062 0.000003 13 H 0.002627 0.000055 -0.000059 -0.000070 -0.000010 0.000000 14 C 0.000763 0.000182 0.000918 -0.080074 0.000949 0.001784 15 H 0.000056 0.000003 0.000062 -0.001949 0.000057 0.002262 16 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 7 8 9 10 11 12 1 C -0.082199 -0.000135 0.273850 -0.040148 -0.080074 -0.001949 2 H -0.000108 0.001403 -0.049636 0.002211 0.001784 0.002262 3 H 0.000959 0.000209 -0.045490 -0.000554 0.000949 0.000057 4 C 0.273850 -0.040148 -0.082199 -0.000135 0.000763 0.000056 5 H -0.045490 -0.000554 0.000959 0.000209 0.000918 0.000062 6 H -0.049636 0.002211 -0.000108 0.001403 0.000182 0.000003 7 C 5.268835 0.398239 0.004462 -0.000033 -0.000055 -0.000001 8 H 0.398239 0.459324 -0.000033 0.000000 0.000002 0.000000 9 C 0.004462 -0.000033 5.268835 0.398239 0.544567 -0.054805 10 H -0.000033 0.000000 0.398239 0.459324 -0.040994 0.002310 11 C -0.000055 0.000002 0.544567 -0.040994 5.195553 0.399800 12 H -0.000001 0.000000 -0.054805 0.002310 0.399800 0.469530 13 H 0.000001 0.000000 -0.051145 -0.002116 0.396015 -0.021666 14 C 0.544567 -0.040994 -0.000055 0.000002 0.000000 0.000000 15 H -0.054805 0.002310 -0.000001 0.000000 0.000000 0.000000 16 H -0.051145 -0.002116 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002627 0.000763 0.000056 -0.000070 2 H 0.000055 0.000182 0.000003 0.000000 3 H -0.000059 0.000918 0.000062 -0.000010 4 C -0.000070 -0.080074 -0.001949 0.002627 5 H -0.000010 0.000949 0.000057 -0.000059 6 H 0.000000 0.001784 0.002262 0.000055 7 C 0.000001 0.544567 -0.054805 -0.051145 8 H 0.000000 -0.040994 0.002310 -0.002116 9 C -0.051145 -0.000055 -0.000001 0.000001 10 H -0.002116 0.000002 0.000000 0.000000 11 C 0.396015 0.000000 0.000000 0.000000 12 H -0.021666 0.000000 0.000000 0.000000 13 H 0.466144 0.000000 0.000000 0.000000 14 C 0.000000 5.195553 0.399800 0.396015 15 H 0.000000 0.399800 0.469530 -0.021666 16 H 0.000000 0.396015 -0.021666 0.466144 Mulliken atomic charges: 1 1 C -0.451933 2 H 0.215227 3 H 0.228713 4 C -0.451933 5 H 0.228713 6 H 0.215227 7 C -0.207441 8 H 0.220283 9 C -0.207441 10 H 0.220283 11 C -0.419412 12 H 0.204340 13 H 0.210224 14 C -0.419412 15 H 0.204340 16 H 0.210224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 H 0.000000 3 H 0.000000 4 C -0.007994 5 H 0.000000 6 H 0.000000 7 C 0.012842 8 H 0.000000 9 C 0.012842 10 H 0.000000 11 C -0.004848 12 H 0.000000 13 H 0.000000 14 C -0.004848 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0857 YY= -39.8716 ZZ= -36.2302 XY= 2.1809 XZ= -0.3365 YZ= 0.4182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0232 YY= -0.8091 ZZ= 2.8323 XY= 2.1809 XZ= -0.3365 YZ= 0.4182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.1842 YYYY= -984.4008 ZZZZ= -108.6838 XXXY= -128.4552 XXXZ= 16.6947 YYYX= -67.5252 YYYZ= 66.0787 ZZZX= 14.9565 ZZZY= 57.2057 XXYY= -186.9511 XXZZ= -46.1265 YYZZ= -175.3365 XXYZ= 21.7574 YYXZ= 1.8344 ZZXY= -36.2827 N-N= 2.130987554362D+02 E-N=-9.643726998422D+02 KE= 2.312831775046D+02 Symmetry AG KE= 1.171604830577D+02 Symmetry AU KE= 1.141226944468D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,4,A7,7,D6,0 H,9,B9,1,A8,4,D7,0 C,9,B10,1,A9,4,D8,0 H,11,B11,9,A10,1,D9,0 H,11,B12,9,A11,1,D10,0 C,7,B13,4,A12,1,D11,0 H,14,B14,7,A13,4,D12,0 H,14,B15,7,A14,4,D13,0 Variables: B1=1.08475695 B2=1.08559243 B3=1.552639 B4=1.08559243 B5=1.08475695 B6=1.50892532 B7=1.07693348 B8=1.50892532 B9=1.07693348 B10=1.31613491 B11=1.07465229 B12=1.07337653 B13=1.31613491 B14=1.07465229 B15=1.07337653 A1=107.71081986 A2=109.40673497 A3=108.34544695 A4=109.40673497 A5=111.34942058 A6=115.50570531 A7=111.34942058 A8=115.50570531 A9=124.81301105 A10=121.82335708 A11=121.86529796 A12=124.81301105 A13=121.82335708 A14=121.86529796 D1=-117.56866128 D2=-62.830337 D3=180. D4=58.23986879 D5=-64.3216667 D6=180. D7=64.3216667 D8=-114.65004719 D9=-1.05390816 D10=179.11307052 D11=114.65004719 D12=1.05390816 D13=-179.11307052 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|11-Nov-2010|0||# opt hf/3-21g geom=connectivity||Ci aka anti 2||0,1|C,0.0135816384,-0.0068096111,-0 .0179268381|H,0.1006865524,0.0106456829,1.0631863325|H,1.0174550697,0. 0156269929,-0.4305351882|C,-0.7395446037,1.2642143408,-0.4954064987|H, -1.743418035,1.2417777368,-0.0827981486|H,-0.8266495177,1.2467590469,- 1.5765196693|C,-0.0295213332,2.5210479663,-0.0559843542|H,0.020366532, 2.6774845111,1.0083579436|C,-0.6964416321,-1.2636432366,-0.4573489826| H,-0.7463294973,-1.4200797814,-1.5216912804|C,-1.2538761125,-2.1352451 018,0.3561546004|H,-1.225039814,-2.0131979705,1.4234645438|H,-1.760002 6002,-3.0083801074,-0.0093702393|C,0.5279131472,3.3926498315,-0.869487 9372|H,0.4990768487,3.2706027002,-1.9367978806|H,1.0340396349,4.265784 8371,-0.5039630975||Version=IA32W-G03RevE.01|State=1-AG|HF=-231.692535 2|RMSD=2.724e-009|RMSF=2.896e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X( C6H10)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 16:46:31 2010.