Entering Link 1 = C:\G03W\l1.exe PID= 2480. 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 16-Feb-2009 ****************************************** %chk=anti4input.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 120. A3 84.99093 A4 32.11052 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 152.11052 A13 87.88948 A14 120. D1 30. D2 -166.42132 D3 -151.75702 D4 150. D5 -90. D6 -60. D7 60. D8 -150. D9 180. D10 0. D11 0. D12 180. D13 180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -150.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 150.0 estimate D2E/DX2 ! ! D13 D(7,1,6,16) -30.0 estimate D2E/DX2 ! ! D14 D(8,1,6,5) -90.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -150.0 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -90.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 90.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 150.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 180.0 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.429573 0.586819 1.320929 5 6 0 -2.429573 0.586819 0.219071 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 0.504403 -0.873651 -0.356667 8 1 0 0.504403 0.873651 -0.356667 9 1 0 -0.504403 0.873651 1.896667 10 1 0 -0.504403 -0.873651 1.896667 11 1 0 1.688829 -0.463324 2.988271 12 1 0 3.438379 0.586819 1.677596 13 1 0 2.192670 1.050142 0.385991 14 1 0 -3.438379 0.586819 -0.137596 15 1 0 -2.192670 1.050142 1.154009 16 1 0 -1.688829 -0.463324 -1.448271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 2.827019 4.333003 4.982509 0.000000 6 C 1.540000 2.514809 3.875582 4.333003 1.355200 7 H 1.070000 2.148263 2.732978 2.941697 3.327561 8 H 1.070000 2.148263 2.732978 2.569607 3.003658 9 H 2.148263 1.070000 2.148263 3.003658 2.569607 10 H 2.148263 1.070000 2.148263 3.327561 2.941697 11 H 3.463607 2.272510 1.070000 2.105120 5.072721 12 H 3.870547 3.490808 2.105120 1.070000 6.046500 13 H 2.461624 2.691159 2.105120 1.070000 4.648405 14 H 3.490808 3.870547 5.390696 6.046500 1.070000 15 H 2.691159 2.461624 3.898034 4.648405 1.070000 16 H 2.272510 3.463607 4.726546 5.072721 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.148263 1.747303 0.000000 9 H 2.732978 3.024610 2.468846 0.000000 10 H 2.732978 2.468846 3.024610 1.747303 0.000000 11 H 4.726546 3.572092 3.791962 2.790944 2.483995 12 H 5.390696 3.857384 3.581719 3.959267 4.210284 13 H 3.898034 2.665102 1.852819 3.096368 3.641061 14 H 2.105120 4.210284 3.959267 3.581719 3.857384 15 H 2.105120 3.641061 3.096368 1.852819 2.665102 16 H 1.070000 2.483995 2.790944 3.791962 3.572092 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 6.096072 7.112294 5.674287 0.000000 15 H 4.552047 5.674287 4.452086 1.853294 0.000000 16 H 5.575973 6.096072 4.552047 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444560 0.628702 0.204111 2 6 0 0.444560 -0.628702 0.204111 3 6 0 -0.444560 -1.886107 0.204111 4 6 0 -1.665659 -1.852546 -0.382708 5 6 0 1.665659 1.852546 -0.382708 6 6 0 0.444560 1.886107 0.204111 7 1 0 -1.062324 0.628702 1.077762 8 1 0 -1.062324 0.628702 -0.669540 9 1 0 1.062324 -0.628702 -0.669540 10 1 0 1.062324 -0.628702 1.077762 11 1 0 -0.098204 -2.786256 0.667434 12 1 0 -2.283424 -2.726198 -0.382708 13 1 0 -2.012015 -0.952397 -0.846032 14 1 0 2.283424 2.726198 -0.382708 15 1 0 2.012015 0.952397 -0.846032 16 1 0 0.098204 2.786256 0.667434 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9951981 1.7869384 1.6271506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 218.9520484863 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.671968607 A.U. after 12 cycles Convg = 0.1998D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17750 -11.17738 -11.16556 -11.16537 -11.15837 Alpha occ. eigenvalues -- -11.15835 -1.10065 -1.03848 -0.95781 -0.88185 Alpha occ. eigenvalues -- -0.77014 -0.72862 -0.66416 -0.64709 -0.60278 Alpha occ. eigenvalues -- -0.57784 -0.56942 -0.51105 -0.49415 -0.48799 Alpha occ. eigenvalues -- -0.46666 -0.35725 -0.34747 Alpha virt. eigenvalues -- 0.17505 0.18660 0.29065 0.29211 0.29820 Alpha virt. eigenvalues -- 0.30003 0.34031 0.37005 0.38339 0.38962 Alpha virt. eigenvalues -- 0.40280 0.43055 0.43580 0.50637 0.53791 Alpha virt. eigenvalues -- 0.55763 0.60701 0.88437 0.93019 0.93698 Alpha virt. eigenvalues -- 0.94519 0.98891 1.00109 1.01299 1.07519 Alpha virt. eigenvalues -- 1.08667 1.09761 1.10442 1.10631 1.13049 Alpha virt. eigenvalues -- 1.17331 1.20362 1.31578 1.33096 1.34461 Alpha virt. eigenvalues -- 1.39204 1.39837 1.40356 1.42149 1.44864 Alpha virt. eigenvalues -- 1.46681 1.53444 1.58379 1.62910 1.69471 Alpha virt. eigenvalues -- 1.74813 1.82172 2.03923 2.04766 2.17492 Alpha virt. eigenvalues -- 2.61649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451520 0.257158 -0.076738 -0.016528 -0.084961 0.272433 2 C 0.257158 5.451520 0.272433 -0.084961 -0.016528 -0.076738 3 C -0.076738 0.272433 5.282745 0.531305 0.000246 0.004973 4 C -0.016528 -0.084961 0.531305 5.246664 -0.000010 0.000246 5 C -0.084961 -0.016528 0.000246 -0.000010 5.246664 0.531305 6 C 0.272433 -0.076738 0.004973 0.000246 0.531305 5.282745 7 H 0.386766 -0.042489 -0.000906 0.001983 0.002652 -0.042538 8 H 0.384611 -0.045229 -0.000966 -0.003505 -0.000213 -0.045347 9 H -0.045229 0.384611 -0.045347 -0.000213 -0.003505 -0.000966 10 H -0.042489 0.386766 -0.042538 0.002652 0.001983 -0.000906 11 H 0.002027 -0.031042 0.402437 -0.039855 0.000000 -0.000033 12 H 0.000226 0.002471 -0.049030 0.394629 0.000000 -0.000001 13 H -0.001359 -0.002133 -0.053997 0.399551 -0.000016 0.000103 14 H 0.002471 0.000226 -0.000001 0.000000 0.394629 -0.049030 15 H -0.002133 -0.001359 0.000103 -0.000016 0.399551 -0.053997 16 H -0.031042 0.002027 -0.000033 0.000000 -0.039855 0.402437 7 8 9 10 11 12 1 C 0.386766 0.384611 -0.045229 -0.042489 0.002027 0.000226 2 C -0.042489 -0.045229 0.384611 0.386766 -0.031042 0.002471 3 C -0.000906 -0.000966 -0.045347 -0.042538 0.402437 -0.049030 4 C 0.001983 -0.003505 -0.000213 0.002652 -0.039855 0.394629 5 C 0.002652 -0.000213 -0.003505 0.001983 0.000000 0.000000 6 C -0.042538 -0.045347 -0.000966 -0.000906 -0.000033 -0.000001 7 H 0.489891 -0.024752 0.003167 -0.002055 0.000010 -0.000048 8 H -0.024752 0.494590 -0.002150 0.003167 -0.000006 0.000039 9 H 0.003167 -0.002150 0.494590 -0.024752 0.000680 -0.000066 10 H -0.002055 0.003167 -0.024752 0.489891 -0.001620 -0.000039 11 H 0.000010 -0.000006 0.000680 -0.001620 0.442343 -0.001478 12 H -0.000048 0.000039 -0.000066 -0.000039 -0.001478 0.459988 13 H -0.000305 0.002492 0.000163 0.000047 0.001870 -0.018642 14 H -0.000039 -0.000066 0.000039 -0.000048 0.000000 0.000000 15 H 0.000047 0.000163 0.002492 -0.000305 0.000002 0.000000 16 H -0.001620 0.000680 -0.000006 0.000010 0.000000 0.000000 13 14 15 16 1 C -0.001359 0.002471 -0.002133 -0.031042 2 C -0.002133 0.000226 -0.001359 0.002027 3 C -0.053997 -0.000001 0.000103 -0.000033 4 C 0.399551 0.000000 -0.000016 0.000000 5 C -0.000016 0.394629 0.399551 -0.039855 6 C 0.000103 -0.049030 -0.053997 0.402437 7 H -0.000305 -0.000039 0.000047 -0.001620 8 H 0.002492 -0.000066 0.000163 0.000680 9 H 0.000163 0.000039 0.002492 -0.000006 10 H 0.000047 -0.000048 -0.000305 0.000010 11 H 0.001870 0.000000 0.000002 0.000000 12 H -0.018642 0.000000 0.000000 0.000000 13 H 0.462206 0.000000 0.000000 0.000002 14 H 0.000000 0.459988 -0.018642 -0.001478 15 H 0.000000 -0.018642 0.462206 0.001870 16 H 0.000002 -0.001478 0.001870 0.442343 Mulliken atomic charges: 1 1 C -0.456734 2 C -0.456734 3 C -0.224686 4 C -0.431943 5 C -0.431943 6 C -0.224686 7 H 0.230236 8 H 0.236491 9 H 0.236491 10 H 0.230236 11 H 0.224666 12 H 0.211952 13 H 0.210018 14 H 0.211952 15 H 0.210018 16 H 0.224666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009993 2 C 0.009993 3 C -0.000020 4 C -0.009973 5 C -0.009973 6 C -0.000020 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1826 Tot= 0.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3601 YY= -37.8196 ZZ= -40.7464 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6152 YY= 1.1558 ZZ= -1.7710 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6684 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8982 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.3179 XYZ= -2.2598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9198 YYYY= -610.6903 ZZZZ= -82.2162 XXXY= -138.2756 XXXZ= 0.0000 YYYX= -130.8968 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.2657 XXZZ= -71.2574 YYZZ= -132.2550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -56.8683 N-N= 2.189520484863D+02 E-N=-9.760017111004D+02 KE= 2.311655582342D+02 Symmetry A KE= 1.168622544272D+02 Symmetry B KE= 1.143033038070D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034330579 -0.005457779 -0.000150673 2 6 0.034330579 -0.005457779 0.000150673 3 6 0.022602225 0.027506548 -0.037353544 4 6 -0.029944450 -0.023873003 0.034932186 5 6 0.029944450 -0.023873003 -0.034932186 6 6 -0.022602225 0.027506548 0.037353544 7 1 0.006753998 -0.005712188 -0.003095409 8 1 0.000768054 0.004480734 -0.007096296 9 1 -0.000768054 0.004480734 0.007096296 10 1 -0.006753998 -0.005712188 0.003095409 11 1 -0.002225843 -0.001136987 0.002916617 12 1 0.003130761 0.002827675 -0.002947403 13 1 0.009916611 0.001365000 0.001951102 14 1 -0.003130761 0.002827675 0.002947403 15 1 -0.009916611 0.001365000 -0.001951102 16 1 0.002225843 -0.001136987 -0.002916617 ------------------------------------------------------------------- Cartesian Forces: Max 0.037353544 RMS 0.016909198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039051774 RMS 0.012891542 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=-3.93561629D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.16070621 RMS(Int)= 0.00539174 Iteration 2 RMS(Cart)= 0.00856371 RMS(Int)= 0.00048075 Iteration 3 RMS(Cart)= 0.00004304 RMS(Int)= 0.00048027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00984 0.00000 0.02185 0.02185 2.93203 R2 2.91018 0.00311 0.00000 0.00691 0.00691 2.91709 R3 2.02201 0.00888 0.00000 0.01555 0.01555 2.03755 R4 2.02201 0.00639 0.00000 0.01118 0.01118 2.03319 R5 2.91018 0.00311 0.00000 0.00691 0.00691 2.91709 R6 2.02201 0.00639 0.00000 0.01118 0.01118 2.03319 R7 2.02201 0.00888 0.00000 0.01555 0.01555 2.03755 R8 2.56096 -0.03905 0.00000 -0.04864 -0.04864 2.51232 R9 2.02201 0.00255 0.00000 0.00446 0.00446 2.02647 R10 2.02201 0.00197 0.00000 0.00345 0.00345 2.02545 R11 2.02201 -0.00331 0.00000 -0.00579 -0.00579 2.01621 R12 2.56096 -0.03905 0.00000 -0.04864 -0.04864 2.51232 R13 2.02201 0.00197 0.00000 0.00345 0.00345 2.02545 R14 2.02201 -0.00331 0.00000 -0.00579 -0.00579 2.01621 R15 2.02201 0.00255 0.00000 0.00446 0.00446 2.02647 A1 1.91063 0.03236 0.00000 0.09688 0.09656 2.00719 A2 1.91063 -0.01051 0.00000 -0.03155 -0.03102 1.87961 A3 1.91063 -0.00357 0.00000 0.00695 0.00654 1.91717 A4 1.91063 -0.00945 0.00000 -0.02818 -0.02798 1.88266 A5 1.91063 -0.01172 0.00000 -0.02914 -0.03101 1.87962 A6 1.91063 0.00288 0.00000 -0.01496 -0.01578 1.89486 A7 1.91063 0.03236 0.00000 0.09688 0.09656 2.00719 A8 1.91063 -0.00357 0.00000 0.00695 0.00654 1.91717 A9 1.91063 -0.01051 0.00000 -0.03155 -0.03102 1.87961 A10 1.91063 -0.01172 0.00000 -0.02914 -0.03101 1.87962 A11 1.91063 -0.00945 0.00000 -0.02818 -0.02798 1.88266 A12 1.91063 0.00288 0.00000 -0.01496 -0.01578 1.89486 A13 2.09440 0.03788 0.00000 0.10526 0.10521 2.19961 A14 2.09440 -0.02174 0.00000 -0.06276 -0.06280 2.03160 A15 2.09440 -0.01614 0.00000 -0.04250 -0.04254 2.05186 A16 2.09440 -0.00013 0.00000 -0.00046 -0.00047 2.09393 A17 2.09440 0.00981 0.00000 0.03545 0.03544 2.12983 A18 2.09440 -0.00968 0.00000 -0.03499 -0.03500 2.05939 A19 2.09440 -0.00013 0.00000 -0.00046 -0.00047 2.09393 A20 2.09440 0.00981 0.00000 0.03545 0.03544 2.12983 A21 2.09440 -0.00968 0.00000 -0.03499 -0.03500 2.05939 A22 2.09440 0.03788 0.00000 0.10526 0.10521 2.19961 A23 2.09440 -0.02174 0.00000 -0.06276 -0.06280 2.03160 A24 2.09440 -0.01614 0.00000 -0.04250 -0.04254 2.05186 D1 3.14159 -0.00257 0.00000 -0.04244 -0.04363 3.09797 D2 -1.04720 0.00071 0.00000 -0.01456 -0.01466 -1.06186 D3 1.04720 -0.00438 0.00000 -0.04794 -0.04843 0.99877 D4 1.04720 -0.00438 0.00000 -0.04794 -0.04843 0.99877 D5 3.14159 -0.00110 0.00000 -0.02005 -0.01946 3.12213 D6 -1.04720 -0.00619 0.00000 -0.05344 -0.05323 -1.10043 D7 -1.04720 0.00071 0.00000 -0.01456 -0.01466 -1.06186 D8 1.04720 0.00398 0.00000 0.01333 0.01431 1.06151 D9 3.14159 -0.00110 0.00000 -0.02005 -0.01946 3.12213 D10 0.52360 0.00355 0.00000 0.03392 0.03373 0.55733 D11 -2.61799 0.00231 0.00000 0.01657 0.01645 -2.60155 D12 2.61799 0.00471 0.00000 0.03736 0.03685 2.65485 D13 -0.52360 0.00347 0.00000 0.02000 0.01957 -0.50402 D14 -1.57080 -0.00472 0.00000 -0.01607 -0.01548 -1.58627 D15 1.57080 -0.00596 0.00000 -0.03342 -0.03276 1.53804 D16 0.52360 0.00355 0.00000 0.03392 0.03373 0.55733 D17 -2.61799 0.00231 0.00000 0.01657 0.01645 -2.60155 D18 -1.57080 -0.00472 0.00000 -0.01607 -0.01548 -1.58627 D19 1.57080 -0.00596 0.00000 -0.03342 -0.03276 1.53804 D20 2.61799 0.00471 0.00000 0.03736 0.03685 2.65485 D21 -0.52360 0.00347 0.00000 0.02000 0.01957 -0.50402 D22 3.14159 -0.00109 0.00000 -0.01380 -0.01386 3.12774 D23 0.00000 -0.00023 0.00000 -0.00439 -0.00445 -0.00445 D24 0.00000 0.00015 0.00000 0.00355 0.00360 0.00360 D25 -3.14159 0.00101 0.00000 0.01296 0.01301 -3.12858 D26 3.14159 -0.00109 0.00000 -0.01380 -0.01386 3.12774 D27 0.00000 0.00015 0.00000 0.00355 0.00360 0.00360 D28 0.00000 -0.00023 0.00000 -0.00439 -0.00445 -0.00445 D29 -3.14159 0.00101 0.00000 0.01296 0.01301 -3.12858 Item Value Threshold Converged? Maximum Force 0.039052 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.567627 0.001800 NO RMS Displacement 0.161820 0.001200 NO Predicted change in Energy=-1.990850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092937 0.040794 -0.000195 2 6 0 0.092937 0.040794 1.540195 3 6 0 1.559684 0.010281 2.020405 4 6 0 2.598749 0.554953 1.394990 5 6 0 -2.598749 0.554953 0.145010 6 6 0 -1.559684 0.010281 -0.480405 7 1 0 0.401041 -0.834820 -0.389884 8 1 0 0.371882 0.913585 -0.424197 9 1 0 -0.371882 0.913585 1.964197 10 1 0 -0.401041 -0.834820 1.929884 11 1 0 1.745900 -0.485302 2.952971 12 1 0 3.578422 0.485989 1.824282 13 1 0 2.493046 1.074977 0.469381 14 1 0 -3.578422 0.485989 -0.284282 15 1 0 -2.493046 1.074977 1.070619 16 1 0 -1.745900 -0.485302 -1.412971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551565 0.000000 3 C 2.610539 1.543659 0.000000 4 C 3.075073 2.562136 1.329462 0.000000 5 C 2.562136 3.075073 4.594164 5.345693 0.000000 6 C 1.543659 2.610539 3.998064 4.594164 1.329462 7 H 1.078227 2.141690 2.804665 3.153913 3.349078 8 H 1.075916 2.167581 2.864072 2.897756 3.045860 9 H 2.167581 1.075916 2.133088 3.045860 2.897756 10 H 2.141690 1.078227 2.137015 3.349078 3.153913 11 H 3.518421 2.237186 1.072361 2.058346 5.276623 12 H 4.123808 3.525268 2.083282 1.071824 6.401731 13 H 2.824418 2.824305 2.100099 1.066934 5.128549 14 H 3.525268 4.123808 5.651373 6.401731 1.071824 15 H 2.824305 2.824418 4.296544 5.128549 1.066934 16 H 2.237186 3.518421 4.791718 5.276623 2.058346 6 7 8 9 10 6 C 0.000000 7 H 2.137015 0.000000 8 H 2.133088 1.748985 0.000000 9 H 2.864072 3.032495 2.501521 0.000000 10 H 2.804665 2.454519 3.032495 1.748985 0.000000 11 H 4.791718 3.620150 3.905134 2.723887 2.403794 12 H 5.651373 4.091799 3.939593 3.975842 4.194260 13 H 4.296544 2.960092 2.307350 3.235480 3.762464 14 H 2.083282 4.194260 3.975842 3.939593 4.091799 15 H 2.100099 3.762464 3.235480 2.307350 2.960092 16 H 1.072361 2.403794 2.723887 3.905134 3.620150 11 12 13 14 15 11 H 0.000000 12 H 2.361246 0.000000 13 H 3.026700 1.833222 0.000000 14 H 6.306475 7.460996 6.146352 0.000000 15 H 4.893504 6.146352 5.022210 1.833222 0.000000 16 H 5.590538 6.306475 4.893504 2.361246 3.026700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415672 0.655023 0.167493 2 6 0 0.415672 -0.655023 0.167493 3 6 0 -0.415672 -1.955338 0.198006 4 6 0 -1.615931 -2.129055 -0.346666 5 6 0 1.615931 2.129055 -0.346666 6 6 0 0.415672 1.955338 0.198006 7 1 0 -1.044757 0.643932 1.043107 8 1 0 -1.043909 0.688952 -0.705298 9 1 0 1.043909 -0.688952 -0.705298 10 1 0 1.044757 -0.643932 1.043107 11 1 0 0.030591 -2.795102 0.693589 12 1 0 -2.102481 -3.081589 -0.277702 13 1 0 -2.120113 -1.345649 -0.866689 14 1 0 2.102481 3.081589 -0.277702 15 1 0 2.120113 1.345649 -0.866689 16 1 0 -0.030591 2.795102 0.693589 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9661899 1.5838135 1.4669529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6412183934 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.684193403 A.U. after 12 cycles Convg = 0.2912D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012163742 -0.003731910 0.002042432 2 6 0.012163742 -0.003731910 -0.002042432 3 6 0.004576708 0.008922393 -0.017980198 4 6 -0.016831015 -0.009607945 0.011968025 5 6 0.016831015 -0.009607945 -0.011968025 6 6 -0.004576708 0.008922393 0.017980198 7 1 0.003907745 -0.001205638 -0.003011794 8 1 0.004702462 0.003809632 -0.003635676 9 1 -0.004702462 0.003809632 0.003635676 10 1 -0.003907745 -0.001205638 0.003011794 11 1 -0.003818610 -0.001790167 0.002613875 12 1 0.002035683 0.001742149 -0.001977816 13 1 0.002271359 0.001861486 -0.004108868 14 1 -0.002035683 0.001742149 0.001977816 15 1 -0.002271359 0.001861486 0.004108868 16 1 0.003818610 -0.001790167 -0.002613875 ------------------------------------------------------------------- Cartesian Forces: Max 0.017980198 RMS 0.007204118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015015012 RMS 0.004557158 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= 6.14D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00244 0.01227 0.01234 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03758 Eigenvalues --- 0.03821 0.05267 0.05356 0.09564 0.09598 Eigenvalues --- 0.12988 0.13041 0.15354 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.21445 0.22000 Eigenvalues --- 0.22070 0.25956 0.28473 0.28519 0.36122 Eigenvalues --- 0.36848 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44864 Eigenvalues --- 0.50776 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=-4.94470871D-03. Quartic linear search produced a step of -0.01570. Iteration 1 RMS(Cart)= 0.07034407 RMS(Int)= 0.00218014 Iteration 2 RMS(Cart)= 0.00248488 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93203 -0.00583 -0.00034 -0.01525 -0.01559 2.91644 R2 2.91709 -0.01415 -0.00011 -0.04650 -0.04661 2.87048 R3 2.03755 0.00386 -0.00024 0.01326 0.01302 2.05057 R4 2.03319 0.00655 -0.00018 0.01938 0.01921 2.05239 R5 2.91709 -0.01415 -0.00011 -0.04650 -0.04661 2.87048 R6 2.03319 0.00655 -0.00018 0.01938 0.01921 2.05239 R7 2.03755 0.00386 -0.00024 0.01326 0.01302 2.05057 R8 2.51232 -0.01502 0.00076 -0.03723 -0.03647 2.47585 R9 2.02647 0.00244 -0.00007 0.00727 0.00720 2.03367 R10 2.02545 0.00096 -0.00005 0.00320 0.00315 2.02860 R11 2.01621 0.00425 0.00009 0.00986 0.00995 2.02616 R12 2.51232 -0.01502 0.00076 -0.03723 -0.03647 2.47585 R13 2.02545 0.00096 -0.00005 0.00320 0.00315 2.02860 R14 2.01621 0.00425 0.00009 0.00986 0.00995 2.02616 R15 2.02647 0.00244 -0.00007 0.00727 0.00720 2.03367 A1 2.00719 -0.00853 -0.00152 -0.01521 -0.01669 1.99050 A2 1.87961 0.00337 0.00049 0.01562 0.01615 1.89577 A3 1.91717 0.00197 -0.00010 0.00357 0.00347 1.92064 A4 1.88266 0.00286 0.00044 0.01397 0.01447 1.89712 A5 1.87962 0.00324 0.00049 0.00509 0.00560 1.88522 A6 1.89486 -0.00282 0.00025 -0.02423 -0.02397 1.87089 A7 2.00719 -0.00853 -0.00152 -0.01521 -0.01669 1.99050 A8 1.91717 0.00197 -0.00010 0.00357 0.00347 1.92064 A9 1.87961 0.00337 0.00049 0.01562 0.01615 1.89577 A10 1.87962 0.00324 0.00049 0.00509 0.00560 1.88522 A11 1.88266 0.00286 0.00044 0.01397 0.01447 1.89712 A12 1.89486 -0.00282 0.00025 -0.02423 -0.02397 1.87089 A13 2.19961 -0.00019 -0.00165 0.02060 0.01895 2.21856 A14 2.03160 -0.00428 0.00099 -0.03843 -0.03744 1.99416 A15 2.05186 0.00447 0.00067 0.01779 0.01846 2.07032 A16 2.09393 0.00254 0.00001 0.01507 0.01505 2.10897 A17 2.12983 0.00137 -0.00056 0.01530 0.01471 2.14454 A18 2.05939 -0.00391 0.00055 -0.03025 -0.02973 2.02966 A19 2.09393 0.00254 0.00001 0.01507 0.01505 2.10897 A20 2.12983 0.00137 -0.00056 0.01530 0.01471 2.14454 A21 2.05939 -0.00391 0.00055 -0.03025 -0.02973 2.02966 A22 2.19961 -0.00019 -0.00165 0.02060 0.01895 2.21856 A23 2.03160 -0.00428 0.00099 -0.03843 -0.03744 1.99416 A24 2.05186 0.00447 0.00067 0.01779 0.01846 2.07032 D1 3.09797 0.00049 0.00069 -0.00243 -0.00175 3.09621 D2 -1.06186 0.00019 0.00023 -0.00382 -0.00360 -1.06546 D3 0.99877 -0.00014 0.00076 -0.02185 -0.02109 0.97768 D4 0.99877 -0.00014 0.00076 -0.02185 -0.02109 0.97768 D5 3.12213 -0.00044 0.00031 -0.02324 -0.02293 3.09920 D6 -1.10043 -0.00077 0.00084 -0.04127 -0.04042 -1.14085 D7 -1.06186 0.00019 0.00023 -0.00382 -0.00360 -1.06546 D8 1.06151 -0.00011 -0.00022 -0.00522 -0.00545 1.05606 D9 3.12213 -0.00044 0.00031 -0.02324 -0.02293 3.09920 D10 0.55733 -0.00103 -0.00053 -0.06879 -0.06932 0.48800 D11 -2.60155 -0.00101 -0.00026 -0.07093 -0.07117 -2.67272 D12 2.65485 -0.00014 -0.00058 -0.04847 -0.04906 2.60578 D13 -0.50402 -0.00012 -0.00031 -0.05061 -0.05091 -0.55494 D14 -1.58627 -0.00025 0.00024 -0.06694 -0.06671 -1.65298 D15 1.53804 -0.00023 0.00051 -0.06908 -0.06856 1.46948 D16 0.55733 -0.00103 -0.00053 -0.06879 -0.06932 0.48800 D17 -2.60155 -0.00101 -0.00026 -0.07093 -0.07117 -2.67272 D18 -1.58627 -0.00025 0.00024 -0.06694 -0.06671 -1.65298 D19 1.53804 -0.00023 0.00051 -0.06908 -0.06856 1.46948 D20 2.65485 -0.00014 -0.00058 -0.04847 -0.04906 2.60578 D21 -0.50402 -0.00012 -0.00031 -0.05061 -0.05091 -0.55494 D22 3.12774 -0.00020 0.00022 -0.00735 -0.00714 3.12060 D23 -0.00445 -0.00072 0.00007 -0.02202 -0.02196 -0.02641 D24 0.00360 -0.00014 -0.00006 -0.00469 -0.00473 -0.00113 D25 -3.12858 -0.00066 -0.00020 -0.01936 -0.01955 3.13505 D26 3.12774 -0.00020 0.00022 -0.00735 -0.00714 3.12060 D27 0.00360 -0.00014 -0.00006 -0.00469 -0.00473 -0.00113 D28 -0.00445 -0.00072 0.00007 -0.02202 -0.02196 -0.02641 D29 -3.12858 -0.00066 -0.00020 -0.01936 -0.01955 3.13505 Item Value Threshold Converged? Maximum Force 0.015015 0.000450 NO RMS Force 0.004557 0.000300 NO Maximum Displacement 0.228967 0.001800 NO RMS Displacement 0.070364 0.001200 NO Predicted change in Energy=-2.668034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082590 0.070049 0.002775 2 6 0 0.082590 0.070049 1.537225 3 6 0 1.527676 0.038578 2.004218 4 6 0 2.574403 0.503394 1.367954 5 6 0 -2.574403 0.503394 0.172046 6 6 0 -1.527676 0.038578 -0.464218 7 1 0 0.432423 -0.795458 -0.401122 8 1 0 0.388670 0.951377 -0.422364 9 1 0 -0.388670 0.951377 1.962364 10 1 0 -0.432423 -0.795458 1.941122 11 1 0 1.669307 -0.405743 2.974096 12 1 0 3.553904 0.444447 1.803254 13 1 0 2.512570 0.953812 0.396917 14 1 0 -3.553904 0.444447 -0.263254 15 1 0 -2.512570 0.953812 1.143083 16 1 0 -1.669307 -0.405743 -1.434096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543315 0.000000 3 C 2.568992 1.518995 0.000000 4 C 3.018462 2.534871 1.310162 0.000000 5 C 2.534871 3.018462 4.516631 5.285868 0.000000 6 C 1.518995 2.568992 3.927894 4.516631 1.310162 7 H 1.085115 2.151436 2.771436 3.066713 3.325138 8 H 1.086080 2.170348 2.831755 2.860657 3.055129 9 H 2.170348 1.086080 2.123048 3.055129 2.860657 10 H 2.151436 1.085115 2.131099 3.325138 3.066713 11 H 3.481992 2.192863 1.076170 2.055582 5.165955 12 H 4.075045 3.501566 2.076227 1.073491 6.341960 13 H 2.769701 2.825977 2.095493 1.072200 5.111824 14 H 3.501566 4.075045 5.579302 6.341960 1.073491 15 H 2.825977 2.769701 4.231169 5.111824 1.072200 16 H 2.192863 3.481992 4.715944 5.165955 2.055582 6 7 8 9 10 6 C 0.000000 7 H 2.131099 0.000000 8 H 2.123048 1.747513 0.000000 9 H 2.831755 3.051507 2.508223 0.000000 10 H 2.771436 2.496811 3.051507 1.747513 0.000000 11 H 4.715944 3.615779 3.875274 2.664704 2.374065 12 H 5.579302 4.017497 3.902443 3.978213 4.176982 13 H 4.231169 2.832636 2.276440 3.296638 3.757327 14 H 2.076227 4.176982 3.978213 3.902443 4.017497 15 H 2.095493 3.757327 3.296638 2.276440 2.832636 16 H 1.076170 2.374065 2.664704 3.875274 3.615779 11 12 13 14 15 11 H 0.000000 12 H 2.376005 0.000000 13 H 3.033370 1.822529 0.000000 14 H 6.203643 7.402121 6.123511 0.000000 15 H 4.763307 6.123511 5.080237 1.822529 0.000000 16 H 5.529783 6.203643 4.763307 2.376005 3.033370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416590 0.649544 0.139541 2 6 0 0.416590 -0.649544 0.139541 3 6 0 -0.416590 -1.919255 0.171012 4 6 0 -1.630978 -2.079666 -0.293805 5 6 0 1.630978 2.079666 -0.293805 6 6 0 0.416590 1.919255 0.171012 7 1 0 -1.071041 0.641396 1.005048 8 1 0 -1.050266 0.685373 -0.741788 9 1 0 1.050266 -0.685373 -0.741788 10 1 0 1.071041 -0.641396 1.005048 11 1 0 0.081033 -2.763704 0.615332 12 1 0 -2.121272 -3.032829 -0.234857 13 1 0 -2.191502 -1.284336 -0.744223 14 1 0 2.121272 3.032829 -0.234857 15 1 0 2.191502 1.284336 -0.744223 16 1 0 -0.081033 2.763704 0.615332 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1659855 1.6390767 1.5003561 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7386255740 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.686647209 A.U. after 11 cycles Convg = 0.2745D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003018167 -0.000075458 0.001751829 2 6 0.003018167 -0.000075458 -0.001751829 3 6 -0.007939480 -0.003621245 0.005243635 4 6 0.006150465 0.001528116 -0.004005792 5 6 -0.006150465 0.001528116 0.004005792 6 6 0.007939480 -0.003621245 -0.005243635 7 1 0.000357561 0.000875041 0.000541543 8 1 0.000857609 -0.000438137 0.000060839 9 1 -0.000857609 -0.000438137 -0.000060839 10 1 -0.000357561 0.000875041 -0.000541543 11 1 0.000141831 0.000766586 0.000830049 12 1 0.000424532 0.000478033 -0.000803114 13 1 0.000469724 0.000487064 -0.000403437 14 1 -0.000424532 0.000478033 0.000803114 15 1 -0.000469724 0.000487064 0.000403437 16 1 -0.000141831 0.000766586 -0.000830049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007939480 RMS 0.002716671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009044084 RMS 0.001673303 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= 9.20D-01 RLast= 2.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00219 0.00237 0.00244 0.01260 0.01266 Eigenvalues --- 0.02681 0.02681 0.02682 0.02704 0.03796 Eigenvalues --- 0.03836 0.05171 0.05240 0.09468 0.09551 Eigenvalues --- 0.12923 0.12944 0.14764 0.15998 0.16000 Eigenvalues --- 0.16000 0.16093 0.16169 0.21991 0.22000 Eigenvalues --- 0.22565 0.25552 0.28519 0.28580 0.36057 Eigenvalues --- 0.37002 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37288 0.43423 Eigenvalues --- 0.53930 0.659381000.000001000.000001000.00000 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=-1.35542239D-03. Quartic linear search produced a step of -0.02525. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.10920941 RMS(Int)= 0.00442887 Iteration 2 RMS(Cart)= 0.00636406 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91644 -0.00137 0.00039 -0.00417 -0.00378 2.91266 R2 2.87048 -0.00044 0.00118 -0.00601 -0.00483 2.86565 R3 2.05057 -0.00073 -0.00033 0.00075 0.00042 2.05099 R4 2.05239 -0.00001 -0.00048 0.00263 0.00215 2.05454 R5 2.87048 -0.00044 0.00118 -0.00601 -0.00483 2.86565 R6 2.05239 -0.00001 -0.00048 0.00263 0.00215 2.05454 R7 2.05057 -0.00073 -0.00033 0.00075 0.00042 2.05099 R8 2.47585 0.00904 0.00092 0.00582 0.00674 2.48259 R9 2.03367 0.00045 -0.00018 0.00187 0.00169 2.03535 R10 2.02860 0.00004 -0.00008 0.00057 0.00049 2.02910 R11 2.02616 0.00054 -0.00025 0.00190 0.00165 2.02781 R12 2.47585 0.00904 0.00092 0.00582 0.00674 2.48259 R13 2.02860 0.00004 -0.00008 0.00057 0.00049 2.02910 R14 2.02616 0.00054 -0.00025 0.00190 0.00165 2.02781 R15 2.03367 0.00045 -0.00018 0.00187 0.00169 2.03535 A1 1.99050 0.00060 0.00042 0.00619 0.00659 1.99710 A2 1.89577 -0.00004 -0.00041 0.00052 0.00008 1.89585 A3 1.92064 -0.00091 -0.00009 -0.00488 -0.00498 1.91566 A4 1.89712 0.00004 -0.00037 0.00332 0.00294 1.90006 A5 1.88522 0.00051 -0.00014 0.00335 0.00322 1.88843 A6 1.87089 -0.00023 0.00061 -0.00943 -0.00883 1.86205 A7 1.99050 0.00060 0.00042 0.00619 0.00659 1.99710 A8 1.92064 -0.00091 -0.00009 -0.00488 -0.00498 1.91566 A9 1.89577 -0.00004 -0.00041 0.00052 0.00008 1.89585 A10 1.88522 0.00051 -0.00014 0.00335 0.00322 1.88843 A11 1.89712 0.00004 -0.00037 0.00332 0.00294 1.90006 A12 1.87089 -0.00023 0.00061 -0.00943 -0.00883 1.86205 A13 2.21856 -0.00166 -0.00048 0.00178 0.00130 2.21986 A14 1.99416 0.00104 0.00095 -0.00362 -0.00268 1.99148 A15 2.07032 0.00062 -0.00047 0.00179 0.00132 2.07163 A16 2.10897 0.00103 -0.00038 0.00623 0.00584 2.11482 A17 2.14454 0.00003 -0.00037 0.00359 0.00321 2.14776 A18 2.02966 -0.00105 0.00075 -0.00980 -0.00905 2.02061 A19 2.10897 0.00103 -0.00038 0.00623 0.00584 2.11482 A20 2.14454 0.00003 -0.00037 0.00359 0.00321 2.14776 A21 2.02966 -0.00105 0.00075 -0.00980 -0.00905 2.02061 A22 2.21856 -0.00166 -0.00048 0.00178 0.00130 2.21986 A23 1.99416 0.00104 0.00095 -0.00362 -0.00268 1.99148 A24 2.07032 0.00062 -0.00047 0.00179 0.00132 2.07163 D1 3.09621 -0.00014 0.00004 -0.04375 -0.04369 3.05252 D2 -1.06546 0.00026 0.00009 -0.03870 -0.03861 -1.10407 D3 0.97768 -0.00056 0.00053 -0.05251 -0.05197 0.92571 D4 0.97768 -0.00056 0.00053 -0.05251 -0.05197 0.92571 D5 3.09920 -0.00016 0.00058 -0.04746 -0.04689 3.05231 D6 -1.14085 -0.00098 0.00102 -0.06127 -0.06024 -1.20110 D7 -1.06546 0.00026 0.00009 -0.03870 -0.03861 -1.10407 D8 1.05606 0.00065 0.00014 -0.03365 -0.03353 1.02253 D9 3.09920 -0.00016 0.00058 -0.04746 -0.04689 3.05231 D10 0.48800 -0.00083 0.00175 -0.11565 -0.11390 0.37410 D11 -2.67272 -0.00084 0.00180 -0.11919 -0.11739 -2.79011 D12 2.60578 -0.00045 0.00124 -0.10843 -0.10718 2.49860 D13 -0.55494 -0.00046 0.00129 -0.11197 -0.11067 -0.66561 D14 -1.65298 -0.00044 0.00168 -0.11601 -0.11434 -1.76733 D15 1.46948 -0.00045 0.00173 -0.11955 -0.11783 1.35165 D16 0.48800 -0.00083 0.00175 -0.11565 -0.11390 0.37410 D17 -2.67272 -0.00084 0.00180 -0.11919 -0.11739 -2.79011 D18 -1.65298 -0.00044 0.00168 -0.11601 -0.11434 -1.76733 D19 1.46948 -0.00045 0.00173 -0.11955 -0.11783 1.35165 D20 2.60578 -0.00045 0.00124 -0.10843 -0.10718 2.49860 D21 -0.55494 -0.00046 0.00129 -0.11197 -0.11067 -0.66561 D22 3.12060 -0.00003 0.00018 -0.00370 -0.00352 3.11708 D23 -0.02641 0.00017 0.00055 0.00055 0.00110 -0.02531 D24 -0.00113 -0.00002 0.00012 0.00003 0.00015 -0.00098 D25 3.13505 0.00018 0.00049 0.00427 0.00477 3.13982 D26 3.12060 -0.00003 0.00018 -0.00370 -0.00352 3.11708 D27 -0.00113 -0.00002 0.00012 0.00003 0.00015 -0.00098 D28 -0.02641 0.00017 0.00055 0.00055 0.00110 -0.02531 D29 3.13505 0.00018 0.00049 0.00427 0.00477 3.13982 Item Value Threshold Converged? Maximum Force 0.009044 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.383920 0.001800 NO RMS Displacement 0.109707 0.001200 NO Predicted change in Energy=-7.642228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079143 0.135465 0.003417 2 6 0 0.079143 0.135465 1.536583 3 6 0 1.515596 0.073993 2.018668 4 6 0 2.593936 0.405948 1.345714 5 6 0 -2.593936 0.405948 0.194286 6 6 0 -1.515596 0.073993 -0.478668 7 1 0 0.463391 -0.713078 -0.401045 8 1 0 0.381095 1.027827 -0.413608 9 1 0 -0.381095 1.027827 1.953608 10 1 0 -0.463391 -0.713078 1.941045 11 1 0 1.624279 -0.265000 3.035199 12 1 0 3.568523 0.344651 1.792220 13 1 0 2.566981 0.750651 0.329872 14 1 0 -3.568523 0.344651 -0.252220 15 1 0 -2.566981 0.750651 1.210128 16 1 0 -1.624279 -0.265000 -1.495199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541316 0.000000 3 C 2.570644 1.516437 0.000000 4 C 3.003377 2.536489 1.313728 0.000000 5 C 2.536489 3.003377 4.508527 5.314114 0.000000 6 C 1.516437 2.570644 3.927443 4.508527 1.313728 7 H 1.085337 2.149901 2.753476 2.973653 3.309666 8 H 1.087216 2.165809 2.848307 2.894583 3.099529 9 H 2.165809 1.087216 2.124022 3.099529 2.894583 10 H 2.149901 1.085337 2.131172 3.309666 2.973653 11 H 3.500532 2.189444 1.077062 2.060284 5.129746 12 H 4.068052 3.504980 2.083038 1.073753 6.366558 13 H 2.736238 2.832656 2.101264 1.073071 5.174193 14 H 3.504980 4.068052 5.574805 6.366558 1.073753 15 H 2.832656 2.736238 4.216519 5.174193 1.073071 16 H 2.189444 3.500532 4.724509 5.129746 2.060284 6 7 8 9 10 6 C 0.000000 7 H 2.131172 0.000000 8 H 2.124022 1.742894 0.000000 9 H 2.848307 3.047671 2.486894 0.000000 10 H 2.753476 2.518792 3.047671 1.742894 0.000000 11 H 4.724509 3.654615 3.887309 2.619688 2.399231 12 H 5.574805 3.946017 3.936000 4.011516 4.171003 13 H 4.216519 2.664926 2.325443 3.377055 3.731157 14 H 2.083038 4.171003 4.011516 3.936000 3.946017 15 H 2.101264 3.731157 3.377055 2.325443 2.664926 16 H 1.077062 2.399231 2.619688 3.887309 3.654615 11 12 13 14 15 11 H 0.000000 12 H 2.386788 0.000000 13 H 3.039577 1.818347 0.000000 14 H 6.176082 7.424094 6.176413 0.000000 15 H 4.682850 6.176413 5.208878 1.818347 0.000000 16 H 5.574732 6.176082 4.682850 2.386788 3.039577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413636 0.650245 0.074860 2 6 0 0.413636 -0.650245 0.074860 3 6 0 -0.413636 -1.919663 0.136333 4 6 0 -1.676838 -2.061108 -0.195622 5 6 0 1.676838 2.061108 -0.195622 6 6 0 0.413636 1.919663 0.136333 7 1 0 -1.090062 0.630748 0.923403 8 1 0 -1.033324 0.691666 -0.817502 9 1 0 1.033324 -0.691666 -0.817502 10 1 0 1.090062 -0.630748 0.923403 11 1 0 0.131939 -2.784241 0.475325 12 1 0 -2.164006 -3.016019 -0.134325 13 1 0 -2.286074 -1.247786 -0.540325 14 1 0 2.164006 3.016019 -0.134325 15 1 0 2.286074 1.247786 -0.540325 16 1 0 -0.131939 2.784241 0.475325 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3401125 1.6494862 1.4878875 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7607119236 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.687602629 A.U. after 12 cycles Convg = 0.2326D-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 -0.000339716 0.000088607 0.001780115 2 6 0.000339716 0.000088607 -0.001780115 3 6 -0.003806121 -0.000645881 0.003544050 4 6 0.003221084 0.000297427 -0.002713359 5 6 -0.003221084 0.000297427 0.002713359 6 6 0.003806121 -0.000645881 -0.003544050 7 1 -0.000464922 -0.000049196 0.000280019 8 1 0.000032308 -0.000308224 0.000030023 9 1 -0.000032308 -0.000308224 -0.000030023 10 1 0.000464922 -0.000049196 -0.000280019 11 1 0.000274381 0.000833025 0.000042441 12 1 -0.000184732 -0.000191811 -0.000037458 13 1 -0.000409032 -0.000023947 0.000082796 14 1 0.000184732 -0.000191811 0.000037458 15 1 0.000409032 -0.000023947 -0.000082796 16 1 -0.000274381 0.000833025 -0.000042441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806121 RMS 0.001443293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003543895 RMS 0.000795170 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.25D+00 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00057 0.00237 0.00302 0.01262 0.01303 Eigenvalues --- 0.02681 0.02681 0.02692 0.02723 0.03740 Eigenvalues --- 0.03758 0.05233 0.05708 0.09532 0.09890 Eigenvalues --- 0.12935 0.12973 0.15860 0.15998 0.16000 Eigenvalues --- 0.16000 0.16063 0.16562 0.21976 0.21980 Eigenvalues --- 0.22001 0.25550 0.28519 0.28519 0.36245 Eigenvalues --- 0.37002 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37445 0.43107 Eigenvalues --- 0.53930 0.719321000.000001000.000001000.00000 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=-7.03540682D-04. Quartic linear search produced a step of 1.28369. Iteration 1 RMS(Cart)= 0.16062792 RMS(Int)= 0.03784411 Iteration 2 RMS(Cart)= 0.07399225 RMS(Int)= 0.00236125 Iteration 3 RMS(Cart)= 0.00328497 RMS(Int)= 0.00005122 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00005106 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91266 -0.00118 -0.00485 -0.00364 -0.00849 2.90417 R2 2.86565 -0.00058 -0.00620 -0.00351 -0.00972 2.85593 R3 2.05099 -0.00030 0.00054 0.00140 0.00194 2.05293 R4 2.05454 -0.00025 0.00276 0.00055 0.00331 2.05785 R5 2.86565 -0.00058 -0.00620 -0.00351 -0.00972 2.85593 R6 2.05454 -0.00025 0.00276 0.00055 0.00331 2.05785 R7 2.05099 -0.00030 0.00054 0.00140 0.00194 2.05293 R8 2.48259 0.00354 0.00865 -0.00056 0.00809 2.49067 R9 2.03535 -0.00019 0.00216 -0.00072 0.00144 2.03680 R10 2.02910 -0.00017 0.00063 -0.00041 0.00022 2.02932 R11 2.02781 -0.00008 0.00211 -0.00136 0.00076 2.02857 R12 2.48259 0.00354 0.00865 -0.00056 0.00809 2.49067 R13 2.02910 -0.00017 0.00063 -0.00041 0.00022 2.02932 R14 2.02781 -0.00008 0.00211 -0.00136 0.00076 2.02857 R15 2.03535 -0.00019 0.00216 -0.00072 0.00144 2.03680 A1 1.99710 0.00012 0.00846 0.01051 0.01890 2.01600 A2 1.89585 0.00038 0.00010 0.00500 0.00495 1.90079 A3 1.91566 -0.00047 -0.00639 -0.00510 -0.01149 1.90417 A4 1.90006 -0.00023 0.00377 -0.00477 -0.00118 1.89888 A5 1.88843 0.00011 0.00413 -0.00756 -0.00336 1.88508 A6 1.86205 0.00009 -0.01134 0.00135 -0.01002 1.85203 A7 1.99710 0.00012 0.00846 0.01051 0.01890 2.01600 A8 1.91566 -0.00047 -0.00639 -0.00510 -0.01149 1.90417 A9 1.89585 0.00038 0.00010 0.00500 0.00495 1.90079 A10 1.88843 0.00011 0.00413 -0.00756 -0.00336 1.88508 A11 1.90006 -0.00023 0.00377 -0.00477 -0.00118 1.89888 A12 1.86205 0.00009 -0.01134 0.00135 -0.01002 1.85203 A13 2.21986 -0.00169 0.00167 0.00208 0.00372 2.22358 A14 1.99148 0.00120 -0.00344 0.00073 -0.00274 1.98874 A15 2.07163 0.00049 0.00169 -0.00246 -0.00080 2.07083 A16 2.11482 0.00013 0.00750 -0.00062 0.00688 2.12170 A17 2.14776 -0.00048 0.00413 -0.00074 0.00338 2.15113 A18 2.02061 0.00035 -0.01161 0.00136 -0.01026 2.01035 A19 2.11482 0.00013 0.00750 -0.00062 0.00688 2.12170 A20 2.14776 -0.00048 0.00413 -0.00074 0.00338 2.15113 A21 2.02061 0.00035 -0.01161 0.00136 -0.01026 2.01035 A22 2.21986 -0.00169 0.00167 0.00208 0.00372 2.22358 A23 1.99148 0.00120 -0.00344 0.00073 -0.00274 1.98874 A24 2.07163 0.00049 0.00169 -0.00246 -0.00080 2.07083 D1 3.05252 0.00016 -0.05609 0.06189 0.00593 3.05844 D2 -1.10407 0.00003 -0.04957 0.05557 0.00603 -1.09804 D3 0.92571 0.00009 -0.06671 0.05720 -0.00948 0.91623 D4 0.92571 0.00009 -0.06671 0.05720 -0.00948 0.91623 D5 3.05231 -0.00004 -0.06019 0.05087 -0.00938 3.04293 D6 -1.20110 0.00002 -0.07733 0.05250 -0.02489 -1.22598 D7 -1.10407 0.00003 -0.04957 0.05557 0.00603 -1.09804 D8 1.02253 -0.00011 -0.04305 0.04924 0.00613 1.02866 D9 3.05231 -0.00004 -0.06019 0.05087 -0.00938 3.04293 D10 0.37410 -0.00093 -0.14621 -0.15007 -0.29629 0.07781 D11 -2.79011 -0.00077 -0.15069 -0.13152 -0.28222 -3.07233 D12 2.49860 -0.00053 -0.13759 -0.13999 -0.27756 2.22104 D13 -0.66561 -0.00036 -0.14207 -0.12144 -0.26349 -0.92910 D14 -1.76733 -0.00048 -0.14678 -0.14497 -0.29176 -2.05908 D15 1.35165 -0.00032 -0.15126 -0.12642 -0.27769 1.07396 D16 0.37410 -0.00093 -0.14621 -0.15007 -0.29629 0.07781 D17 -2.79011 -0.00077 -0.15069 -0.13152 -0.28222 -3.07233 D18 -1.76733 -0.00048 -0.14678 -0.14497 -0.29176 -2.05908 D19 1.35165 -0.00032 -0.15126 -0.12642 -0.27769 1.07396 D20 2.49860 -0.00053 -0.13759 -0.13999 -0.27756 2.22104 D21 -0.66561 -0.00036 -0.14207 -0.12144 -0.26349 -0.92910 D22 3.11708 0.00024 -0.00452 0.01925 0.01473 3.13181 D23 -0.02531 0.00012 0.00141 0.00955 0.01096 -0.01435 D24 -0.00098 0.00006 0.00019 -0.00009 0.00010 -0.00088 D25 3.13982 -0.00005 0.00612 -0.00980 -0.00368 3.13614 D26 3.11708 0.00024 -0.00452 0.01925 0.01473 3.13181 D27 -0.00098 0.00006 0.00019 -0.00009 0.00010 -0.00088 D28 -0.02531 0.00012 0.00141 0.00955 0.01096 -0.01435 D29 3.13982 -0.00005 0.00612 -0.00980 -0.00368 3.13614 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.891687 0.001800 NO RMS Displacement 0.228816 0.001200 NO Predicted change in Energy=-1.661742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079876 0.241795 0.005751 2 6 0 0.079876 0.241795 1.534249 3 6 0 1.502948 0.185106 2.039881 4 6 0 2.608907 0.217714 1.323688 5 6 0 -2.608907 0.217714 0.216312 6 6 0 -1.502948 0.185106 -0.499881 7 1 0 0.471610 -0.598831 -0.405830 8 1 0 0.386564 1.137678 -0.401285 9 1 0 -0.386564 1.137678 1.941285 10 1 0 -0.471610 -0.598831 1.945830 11 1 0 1.583728 0.118166 3.112590 12 1 0 3.578225 0.180038 1.784341 13 1 0 2.614530 0.278790 0.251970 14 1 0 -3.578225 0.180038 -0.244341 15 1 0 -2.614530 0.278790 1.288030 16 1 0 -1.583728 0.118166 -1.572590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536823 0.000000 3 C 2.578029 1.511295 0.000000 4 C 2.994510 2.537895 1.318007 0.000000 5 C 2.537895 2.994510 4.498202 5.334029 0.000000 6 C 1.511295 2.578029 3.935201 4.498202 1.318007 7 H 1.086365 2.150352 2.767620 2.868103 3.247059 8 H 1.088968 2.154751 2.848333 2.959843 3.193839 9 H 2.154751 1.088968 2.118342 3.193839 2.959843 10 H 2.150352 1.086365 2.126566 3.247059 2.868103 11 H 3.526373 2.183579 1.077827 2.064237 5.096717 12 H 4.068033 3.507820 2.090956 1.073871 6.382847 13 H 2.705885 2.840788 2.107372 1.073471 5.223916 14 H 3.507820 4.068033 5.570998 6.382847 1.073871 15 H 2.840788 2.705885 4.186608 5.223916 1.073471 16 H 2.183579 3.526373 4.752052 5.096717 2.064237 6 7 8 9 10 6 C 0.000000 7 H 2.126566 0.000000 8 H 2.118342 1.738597 0.000000 9 H 2.848333 3.043168 2.466852 0.000000 10 H 2.767620 2.533765 3.043168 1.738597 0.000000 11 H 4.752052 3.759012 3.849665 2.508668 2.469783 12 H 5.570998 3.880018 3.985063 4.081820 4.127212 13 H 4.186608 2.407286 2.475533 3.549372 3.628173 14 H 2.090956 4.127212 4.081820 3.985063 3.880018 15 H 2.107372 3.628173 3.549372 2.475533 2.407286 16 H 1.077827 2.469783 2.508668 3.849665 3.759012 11 12 13 14 15 11 H 0.000000 12 H 2.397101 0.000000 13 H 3.044914 1.812904 0.000000 14 H 6.157805 7.438435 6.213396 0.000000 15 H 4.580413 6.213396 5.330712 1.812904 0.000000 16 H 5.655412 6.157805 4.580413 2.397101 3.044914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693399 -0.331140 0.025120 2 6 0 0.693399 0.331140 0.025120 3 6 0 0.693399 1.841372 -0.031570 4 6 0 -0.351741 2.643718 0.001039 5 6 0 0.351741 -2.643718 0.001039 6 6 0 -0.693399 -1.841372 -0.031570 7 1 0 -1.265867 0.050719 -0.815507 8 1 0 -1.233111 -0.027897 0.921003 9 1 0 1.233111 0.027897 0.921003 10 1 0 1.265867 -0.050719 -0.815507 11 1 0 1.677154 2.276637 -0.098510 12 1 0 -0.242206 3.711323 -0.036637 13 1 0 -1.363490 2.290200 0.062115 14 1 0 0.242206 -3.711323 -0.036637 15 1 0 1.363490 -2.290200 0.062115 16 1 0 -1.677154 -2.276637 -0.098510 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4059364 1.6605361 1.4759186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7667401792 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.688734435 A.U. after 12 cycles Convg = 0.7546D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005524907 0.001633086 0.000129192 2 6 -0.005524907 0.001633086 -0.000129192 3 6 0.003145917 -0.000081434 -0.000496339 4 6 -0.000554515 -0.000507097 -0.000816321 5 6 0.000554515 -0.000507097 0.000816321 6 6 -0.003145917 -0.000081434 0.000496339 7 1 -0.001274872 -0.000948707 -0.000286933 8 1 -0.000217178 -0.000715741 0.000458353 9 1 0.000217178 -0.000715741 -0.000458353 10 1 0.001274872 -0.000948707 0.000286933 11 1 0.000031644 0.000390651 -0.000725585 12 1 -0.000869485 -0.000124737 0.001156022 13 1 -0.001433416 0.000353978 0.000386456 14 1 0.000869485 -0.000124737 -0.001156022 15 1 0.001433416 0.000353978 -0.000386456 16 1 -0.000031644 0.000390651 0.000725585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524907 RMS 0.001487218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003144263 RMS 0.001032203 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.81D-01 RLast= 9.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00164 0.00237 0.00325 0.01263 0.01302 Eigenvalues --- 0.02676 0.02681 0.02681 0.02749 0.03614 Eigenvalues --- 0.03687 0.05206 0.05698 0.09715 0.10055 Eigenvalues --- 0.12944 0.13095 0.15526 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16587 0.21645 0.21981 Eigenvalues --- 0.22000 0.25971 0.28469 0.28519 0.35860 Eigenvalues --- 0.37005 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37404 0.42558 Eigenvalues --- 0.53930 0.735431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56788590D-04. Quartic linear search produced a step of -0.01912. Iteration 1 RMS(Cart)= 0.03071699 RMS(Int)= 0.00037682 Iteration 2 RMS(Cart)= 0.00049407 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90417 -0.00118 0.00016 -0.00303 -0.00287 2.90130 R2 2.85593 0.00013 0.00019 0.00289 0.00308 2.85901 R3 2.05293 0.00020 -0.00004 0.00024 0.00021 2.05314 R4 2.05785 -0.00085 -0.00006 -0.00218 -0.00224 2.05561 R5 2.85593 0.00013 0.00019 0.00289 0.00308 2.85901 R6 2.05785 -0.00085 -0.00006 -0.00218 -0.00224 2.05561 R7 2.05293 0.00020 -0.00004 0.00024 0.00021 2.05314 R8 2.49067 -0.00280 -0.00015 0.00017 0.00001 2.49068 R9 2.03680 -0.00074 -0.00003 -0.00126 -0.00128 2.03551 R10 2.02932 -0.00028 0.00000 -0.00050 -0.00050 2.02882 R11 2.02857 -0.00037 -0.00001 -0.00116 -0.00117 2.02740 R12 2.49067 -0.00280 -0.00015 0.00017 0.00001 2.49068 R13 2.02932 -0.00028 0.00000 -0.00050 -0.00050 2.02882 R14 2.02857 -0.00037 -0.00001 -0.00116 -0.00117 2.02740 R15 2.03680 -0.00074 -0.00003 -0.00126 -0.00128 2.03551 A1 2.01600 -0.00314 -0.00036 -0.00497 -0.00534 2.01066 A2 1.90079 0.00143 -0.00009 0.00224 0.00211 1.90290 A3 1.90417 0.00070 0.00022 0.00192 0.00214 1.90631 A4 1.89888 0.00022 0.00002 -0.00632 -0.00630 1.89258 A5 1.88508 0.00108 0.00006 0.00470 0.00478 1.88986 A6 1.85203 -0.00008 0.00019 0.00309 0.00328 1.85532 A7 2.01600 -0.00314 -0.00036 -0.00497 -0.00534 2.01066 A8 1.90417 0.00070 0.00022 0.00192 0.00214 1.90631 A9 1.90079 0.00143 -0.00009 0.00224 0.00211 1.90290 A10 1.88508 0.00108 0.00006 0.00470 0.00478 1.88986 A11 1.89888 0.00022 0.00002 -0.00632 -0.00630 1.89258 A12 1.85203 -0.00008 0.00019 0.00309 0.00328 1.85532 A13 2.22358 -0.00161 -0.00007 -0.00152 -0.00161 2.22198 A14 1.98874 0.00089 0.00005 0.00195 0.00199 1.99073 A15 2.07083 0.00072 0.00002 -0.00049 -0.00048 2.07035 A16 2.12170 -0.00095 -0.00013 -0.00355 -0.00371 2.11799 A17 2.15113 -0.00098 -0.00006 -0.00278 -0.00288 2.14825 A18 2.01035 0.00193 0.00020 0.00638 0.00655 2.01690 A19 2.12170 -0.00095 -0.00013 -0.00355 -0.00371 2.11799 A20 2.15113 -0.00098 -0.00006 -0.00278 -0.00288 2.14825 A21 2.01035 0.00193 0.00020 0.00638 0.00655 2.01690 A22 2.22358 -0.00161 -0.00007 -0.00152 -0.00161 2.22198 A23 1.98874 0.00089 0.00005 0.00195 0.00199 1.99073 A24 2.07083 0.00072 0.00002 -0.00049 -0.00048 2.07035 D1 3.05844 -0.00006 -0.00011 0.04714 0.04703 3.10547 D2 -1.09804 -0.00031 -0.00012 0.05131 0.05119 -1.04685 D3 0.91623 0.00076 0.00018 0.05725 0.05744 0.97367 D4 0.91623 0.00076 0.00018 0.05725 0.05744 0.97367 D5 3.04293 0.00051 0.00018 0.06142 0.06160 3.10453 D6 -1.22598 0.00158 0.00048 0.06736 0.06785 -1.15814 D7 -1.09804 -0.00031 -0.00012 0.05131 0.05119 -1.04685 D8 1.02866 -0.00056 -0.00012 0.05548 0.05536 1.08402 D9 3.04293 0.00051 0.00018 0.06142 0.06160 3.10453 D10 0.07781 -0.00015 0.00567 -0.03438 -0.02872 0.04909 D11 -3.07233 -0.00017 0.00540 -0.04353 -0.03815 -3.11048 D12 2.22104 -0.00033 0.00531 -0.03994 -0.03461 2.18643 D13 -0.92910 -0.00034 0.00504 -0.04910 -0.04404 -0.97314 D14 -2.05908 0.00026 0.00558 -0.03709 -0.03151 -2.09059 D15 1.07396 0.00025 0.00531 -0.04625 -0.04094 1.03302 D16 0.07781 -0.00015 0.00567 -0.03438 -0.02872 0.04909 D17 -3.07233 -0.00017 0.00540 -0.04353 -0.03815 -3.11048 D18 -2.05908 0.00026 0.00558 -0.03709 -0.03151 -2.09059 D19 1.07396 0.00025 0.00531 -0.04625 -0.04094 1.03302 D20 2.22104 -0.00033 0.00531 -0.03994 -0.03461 2.18643 D21 -0.92910 -0.00034 0.00504 -0.04910 -0.04404 -0.97314 D22 3.13181 0.00005 -0.00028 -0.00490 -0.00518 3.12663 D23 -0.01435 0.00030 -0.00021 0.01048 0.01027 -0.00408 D24 -0.00088 0.00006 0.00000 0.00463 0.00462 0.00374 D25 3.13614 0.00031 0.00007 0.02000 0.02007 -3.12697 D26 3.13181 0.00005 -0.00028 -0.00490 -0.00518 3.12663 D27 -0.00088 0.00006 0.00000 0.00463 0.00462 0.00374 D28 -0.01435 0.00030 -0.00021 0.01048 0.01027 -0.00408 D29 3.13614 0.00031 0.00007 0.02000 0.02007 -3.12697 Item Value Threshold Converged? Maximum Force 0.003144 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.090374 0.001800 NO RMS Displacement 0.030749 0.001200 NO Predicted change in Energy=-1.855875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075541 0.220919 0.006074 2 6 0 0.075541 0.220919 1.533926 3 6 0 1.500980 0.196197 2.040338 4 6 0 2.604973 0.226524 1.321006 5 6 0 -2.604973 0.226524 0.218994 6 6 0 -1.500980 0.196197 -0.500338 7 1 0 0.448951 -0.638742 -0.401748 8 1 0 0.416495 1.100834 -0.402482 9 1 0 -0.416495 1.100834 1.942482 10 1 0 -0.448951 -0.638742 1.941748 11 1 0 1.585205 0.165989 3.113762 12 1 0 3.573651 0.218171 1.783846 13 1 0 2.604514 0.270565 0.249058 14 1 0 -3.573651 0.218171 -0.243846 15 1 0 -2.604514 0.270565 1.290942 16 1 0 -1.585205 0.165989 -1.573762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535303 0.000000 3 C 2.573763 1.512925 0.000000 4 C 2.985671 2.538384 1.318013 0.000000 5 C 2.538384 2.985671 4.491889 5.325220 0.000000 6 C 1.512925 2.573763 3.932785 4.491889 1.318013 7 H 1.086475 2.150648 2.787054 2.892231 3.234264 8 H 1.087782 2.154106 2.821674 2.919634 3.206231 9 H 2.154106 1.087782 2.122417 3.206231 2.919634 10 H 2.150648 1.086475 2.123458 3.234264 2.892231 11 H 3.524034 2.185860 1.077147 2.063388 5.093225 12 H 4.059197 3.507028 2.088597 1.073605 6.373714 13 H 2.691505 2.837085 2.105232 1.072852 5.209760 14 H 3.507028 4.059197 5.565057 6.373714 1.073605 15 H 2.837085 2.691505 4.173991 5.209760 1.072852 16 H 2.185860 3.524034 4.752596 5.093225 2.063388 6 7 8 9 10 6 C 0.000000 7 H 2.123458 0.000000 8 H 2.122417 1.739880 0.000000 9 H 2.821674 3.044755 2.488519 0.000000 10 H 2.787054 2.509622 3.044755 1.739880 0.000000 11 H 4.752596 3.781201 3.821490 2.500527 2.481733 12 H 5.565057 3.908308 3.940401 4.089685 4.115891 13 H 4.173991 2.428340 2.429254 3.561393 3.607726 14 H 2.088597 4.115891 4.089685 3.940401 3.908308 15 H 2.105232 3.607726 3.561393 2.429254 2.428340 16 H 1.077147 2.481733 2.500527 3.821490 3.781201 11 12 13 14 15 11 H 0.000000 12 H 2.392764 0.000000 13 H 3.042443 1.815915 0.000000 14 H 6.155489 7.429365 6.198017 0.000000 15 H 4.570268 6.198017 5.312202 1.815915 0.000000 16 H 5.659009 6.155489 4.570268 2.392764 3.042443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694559 -0.326921 0.004455 2 6 0 0.694559 0.326921 0.004455 3 6 0 0.694559 1.839643 -0.020266 4 6 0 -0.352851 2.639126 0.010061 5 6 0 0.352851 -2.639126 0.010061 6 6 0 -0.694559 -1.839643 -0.020266 7 1 0 -1.254433 0.030782 -0.855206 8 1 0 -1.244259 -0.000047 0.884371 9 1 0 1.244259 0.000047 0.884371 10 1 0 1.254433 -0.030782 -0.855206 11 1 0 1.677851 2.278357 -0.050474 12 1 0 -0.240999 3.706856 0.001707 13 1 0 -1.362793 2.279839 0.054101 14 1 0 0.240999 -3.706856 0.001707 15 1 0 1.362793 -2.279839 0.054101 16 1 0 -1.677851 -2.278357 -0.050474 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3932647 1.6660023 1.4796321 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9047244630 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.688961631 A.U. after 10 cycles Convg = 0.4087D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002906172 0.000071779 -0.000205370 2 6 -0.002906172 0.000071779 0.000205370 3 6 0.002403969 0.001450363 -0.000837357 4 6 -0.001229051 0.000498399 0.000056894 5 6 0.001229051 0.000498399 -0.000056894 6 6 -0.002403969 0.001450363 0.000837357 7 1 -0.000405568 -0.000554185 -0.000077852 8 1 -0.000486218 -0.000131519 0.000199403 9 1 0.000486218 -0.000131519 -0.000199403 10 1 0.000405568 -0.000554185 0.000077852 11 1 -0.000122628 -0.000530449 -0.000257347 12 1 -0.000445676 -0.000355089 0.000620104 13 1 -0.000767499 -0.000449298 0.000038149 14 1 0.000445676 -0.000355089 -0.000620104 15 1 0.000767499 -0.000449298 -0.000038149 16 1 0.000122628 -0.000530449 0.000257347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906172 RMS 0.000945924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002443002 RMS 0.000693927 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.22D+00 RLast= 2.17D-01 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00152 0.00237 0.00328 0.01262 0.01469 Eigenvalues --- 0.02638 0.02681 0.02682 0.03228 0.03651 Eigenvalues --- 0.04072 0.05120 0.05209 0.09668 0.09931 Eigenvalues --- 0.12973 0.13061 0.13688 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16096 0.21576 0.21982 Eigenvalues --- 0.22000 0.24084 0.28297 0.28519 0.33655 Eigenvalues --- 0.37009 0.37191 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37345 0.40200 Eigenvalues --- 0.53930 0.671651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23764094D-04. Quartic linear search produced a step of 0.36769. Iteration 1 RMS(Cart)= 0.02449362 RMS(Int)= 0.00033193 Iteration 2 RMS(Cart)= 0.00047988 RMS(Int)= 0.00004053 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 -0.00051 -0.00106 -0.00178 -0.00283 2.89847 R2 2.85901 -0.00029 0.00113 0.00244 0.00358 2.86259 R3 2.05314 0.00027 0.00008 0.00054 0.00062 2.05376 R4 2.05561 -0.00040 -0.00082 -0.00239 -0.00321 2.05239 R5 2.85901 -0.00029 0.00113 0.00244 0.00358 2.86259 R6 2.05561 -0.00040 -0.00082 -0.00239 -0.00321 2.05239 R7 2.05314 0.00027 0.00008 0.00054 0.00062 2.05376 R8 2.49068 -0.00244 0.00000 -0.00187 -0.00186 2.48882 R9 2.03551 -0.00025 -0.00047 -0.00080 -0.00127 2.03424 R10 2.02882 -0.00013 -0.00018 -0.00044 -0.00062 2.02820 R11 2.02740 -0.00006 -0.00043 -0.00069 -0.00112 2.02628 R12 2.49068 -0.00244 0.00000 -0.00187 -0.00186 2.48882 R13 2.02882 -0.00013 -0.00018 -0.00044 -0.00062 2.02820 R14 2.02740 -0.00006 -0.00043 -0.00069 -0.00112 2.02628 R15 2.03551 -0.00025 -0.00047 -0.00080 -0.00127 2.03424 A1 2.01066 -0.00186 -0.00196 -0.00757 -0.00955 2.00111 A2 1.90290 0.00068 0.00078 0.00206 0.00277 1.90568 A3 1.90631 0.00052 0.00079 0.00203 0.00281 1.90912 A4 1.89258 0.00039 -0.00232 -0.00199 -0.00432 1.88826 A5 1.88986 0.00039 0.00176 0.00098 0.00275 1.89260 A6 1.85532 0.00001 0.00121 0.00551 0.00671 1.86202 A7 2.01066 -0.00186 -0.00196 -0.00757 -0.00955 2.00111 A8 1.90631 0.00052 0.00079 0.00203 0.00281 1.90912 A9 1.90290 0.00068 0.00078 0.00206 0.00277 1.90568 A10 1.88986 0.00039 0.00176 0.00098 0.00275 1.89260 A11 1.89258 0.00039 -0.00232 -0.00199 -0.00432 1.88826 A12 1.85532 0.00001 0.00121 0.00551 0.00671 1.86202 A13 2.22198 -0.00113 -0.00059 -0.00339 -0.00410 2.21788 A14 1.99073 0.00046 0.00073 0.00211 0.00272 1.99344 A15 2.07035 0.00068 -0.00018 0.00176 0.00147 2.07182 A16 2.11799 -0.00051 -0.00136 -0.00388 -0.00529 2.11270 A17 2.14825 -0.00052 -0.00106 -0.00291 -0.00401 2.14424 A18 2.01690 0.00104 0.00241 0.00698 0.00934 2.02624 A19 2.11799 -0.00051 -0.00136 -0.00388 -0.00529 2.11270 A20 2.14825 -0.00052 -0.00106 -0.00291 -0.00401 2.14424 A21 2.01690 0.00104 0.00241 0.00698 0.00934 2.02624 A22 2.22198 -0.00113 -0.00059 -0.00339 -0.00410 2.21788 A23 1.99073 0.00046 0.00073 0.00211 0.00272 1.99344 A24 2.07035 0.00068 -0.00018 0.00176 0.00147 2.07182 D1 3.10547 0.00020 0.01729 0.01208 0.02937 3.13484 D2 -1.04685 -0.00021 0.01882 0.00958 0.02840 -1.01845 D3 0.97367 0.00047 0.02112 0.01842 0.03954 1.01321 D4 0.97367 0.00047 0.02112 0.01842 0.03954 1.01321 D5 3.10453 0.00006 0.02265 0.01592 0.03857 -3.14009 D6 -1.15814 0.00073 0.02495 0.02475 0.04971 -1.10842 D7 -1.04685 -0.00021 0.01882 0.00958 0.02840 -1.01845 D8 1.08402 -0.00062 0.02035 0.00708 0.02742 1.11144 D9 3.10453 0.00006 0.02265 0.01592 0.03857 -3.14009 D10 0.04909 -0.00033 -0.01056 -0.03548 -0.04607 0.00302 D11 -3.11048 0.00008 -0.01403 -0.00334 -0.01739 -3.12787 D12 2.18643 -0.00043 -0.01273 -0.03959 -0.05229 2.13414 D13 -0.97314 -0.00002 -0.01619 -0.00744 -0.02361 -0.99675 D14 -2.09059 -0.00001 -0.01159 -0.03364 -0.04523 -2.13582 D15 1.03302 0.00040 -0.01505 -0.00149 -0.01655 1.01647 D16 0.04909 -0.00033 -0.01056 -0.03548 -0.04607 0.00302 D17 -3.11048 0.00008 -0.01403 -0.00334 -0.01739 -3.12787 D18 -2.09059 -0.00001 -0.01159 -0.03364 -0.04523 -2.13582 D19 1.03302 0.00040 -0.01505 -0.00149 -0.01655 1.01647 D20 2.18643 -0.00043 -0.01273 -0.03959 -0.05229 2.13414 D21 -0.97314 -0.00002 -0.01619 -0.00744 -0.02361 -0.99675 D22 3.12663 0.00049 -0.00190 0.02821 0.02630 -3.13025 D23 -0.00408 -0.00016 0.00378 0.00580 0.00957 0.00549 D24 0.00374 0.00007 0.00170 -0.00523 -0.00352 0.00022 D25 -3.12697 -0.00059 0.00738 -0.02764 -0.02025 3.13596 D26 3.12663 0.00049 -0.00190 0.02821 0.02630 -3.13025 D27 0.00374 0.00007 0.00170 -0.00523 -0.00352 0.00022 D28 -0.00408 -0.00016 0.00378 0.00580 0.00957 0.00549 D29 -3.12697 -0.00059 0.00738 -0.02764 -0.02025 3.13596 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.079846 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-1.322397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068182 0.225997 0.006135 2 6 0 0.068182 0.225997 1.533865 3 6 0 1.495625 0.221351 2.040873 4 6 0 2.595514 0.220612 1.316438 5 6 0 -2.595514 0.220612 0.223562 6 6 0 -1.495625 0.221351 -0.500873 7 1 0 0.438104 -0.646792 -0.397662 8 1 0 0.438114 1.096344 -0.400967 9 1 0 -0.438114 1.096344 1.940967 10 1 0 -0.438104 -0.646792 1.937662 11 1 0 1.583099 0.207907 3.113705 12 1 0 3.563524 0.206726 1.779782 13 1 0 2.585904 0.228312 0.244249 14 1 0 -3.563524 0.206726 -0.239782 15 1 0 -2.585904 0.228312 1.295751 16 1 0 -1.583099 0.207907 -1.573705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533804 0.000000 3 C 2.566257 1.514818 0.000000 4 C 2.968536 2.536673 1.317028 0.000000 5 C 2.536673 2.968536 4.476611 5.304824 0.000000 6 C 1.514818 2.566257 3.925310 4.476611 1.317028 7 H 1.086802 2.151604 2.796154 2.888762 3.215765 8 H 1.086081 2.153585 2.801165 2.893227 3.218671 9 H 2.153585 1.086081 2.124839 3.218671 2.893227 10 H 2.151604 1.086802 2.122176 3.215765 2.888762 11 H 3.519098 2.188880 1.076476 2.062841 5.080738 12 H 4.041718 3.504035 2.084367 1.073277 6.352619 13 H 2.664748 2.828788 2.101574 1.072260 5.181466 14 H 3.504035 4.041718 5.549468 6.352619 1.073277 15 H 2.828788 2.664748 4.148993 5.181466 1.072260 16 H 2.188880 3.519098 4.748042 5.080738 2.062841 6 7 8 9 10 6 C 0.000000 7 H 2.122176 0.000000 8 H 2.124839 1.743139 0.000000 9 H 2.801165 3.045565 2.500486 0.000000 10 H 2.796154 2.494289 3.045565 1.743139 0.000000 11 H 4.748042 3.790940 3.801741 2.499987 2.489749 12 H 5.549468 3.903589 3.913474 4.102500 4.094685 13 H 4.148993 2.406430 2.404743 3.574495 3.574644 14 H 2.084367 4.094685 4.102500 3.913474 3.903589 15 H 2.101574 3.574644 3.574495 2.404743 2.406430 16 H 1.076476 2.489749 2.499987 3.801741 3.790940 11 12 13 14 15 11 H 0.000000 12 H 2.387768 0.000000 13 H 3.039706 1.820458 0.000000 14 H 6.142769 7.407662 6.168486 0.000000 15 H 4.548182 6.168486 5.277619 1.820458 0.000000 16 H 5.656556 6.142769 4.548182 2.387768 3.039706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696988 -0.319916 0.004247 2 6 0 0.696988 0.319916 0.004247 3 6 0 0.696988 1.834727 -0.000400 4 6 0 -0.353798 2.628710 -0.001139 5 6 0 0.353798 -2.628710 -0.001139 6 6 0 -0.696988 -1.834727 -0.000400 7 1 0 -1.246950 0.022019 -0.868542 8 1 0 -1.250068 0.020922 0.874594 9 1 0 1.250068 -0.020922 0.874594 10 1 0 1.246950 -0.022019 -0.868542 11 1 0 1.678667 2.276232 -0.013843 12 1 0 -0.241171 3.695971 -0.015024 13 1 0 -1.360932 2.260792 0.006562 14 1 0 0.241171 -3.695971 -0.015024 15 1 0 1.360932 -2.260792 0.006562 16 1 0 -1.678667 -2.276232 -0.013843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3549620 1.6782919 1.4885677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2253590113 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.689050797 A.U. after 10 cycles Convg = 0.9355D-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 -0.001048458 -0.000290772 -0.000360396 2 6 0.001048458 -0.000290772 0.000360396 3 6 0.000282994 -0.000665851 -0.000472390 4 6 -0.000854261 -0.000271457 0.000631739 5 6 0.000854261 -0.000271457 -0.000631739 6 6 -0.000282994 -0.000665851 0.000472390 7 1 0.000003680 0.000063169 -0.000004958 8 1 0.000067970 0.000411015 -0.000079907 9 1 -0.000067970 0.000411015 0.000079907 10 1 -0.000003680 0.000063169 0.000004958 11 1 -0.000142721 0.000319964 0.000236066 12 1 0.000168358 0.000317389 -0.000173682 13 1 0.000228721 0.000116542 -0.000135449 14 1 -0.000168358 0.000317389 0.000173682 15 1 -0.000228721 0.000116542 0.000135449 16 1 0.000142721 0.000319964 -0.000236066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048458 RMS 0.000401495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637956 RMS 0.000245892 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 6.74D-01 RLast= 1.76D-01 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00136 0.00237 0.00327 0.01261 0.01621 Eigenvalues --- 0.02681 0.02681 0.02735 0.03569 0.03718 Eigenvalues --- 0.04088 0.05105 0.05219 0.09578 0.09841 Eigenvalues --- 0.12878 0.12997 0.14568 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16085 0.21745 0.21985 Eigenvalues --- 0.22000 0.24553 0.28519 0.28706 0.34190 Eigenvalues --- 0.37005 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37367 0.39864 Eigenvalues --- 0.53930 0.650731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66655638D-05. Quartic linear search produced a step of -0.23751. Iteration 1 RMS(Cart)= 0.01156879 RMS(Int)= 0.00010336 Iteration 2 RMS(Cart)= 0.00010884 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89847 0.00059 0.00067 0.00065 0.00132 2.89979 R2 2.86259 -0.00027 -0.00085 -0.00070 -0.00155 2.86104 R3 2.05376 -0.00005 -0.00015 0.00032 0.00018 2.05393 R4 2.05239 0.00039 0.00076 0.00037 0.00113 2.05353 R5 2.86259 -0.00027 -0.00085 -0.00070 -0.00155 2.86104 R6 2.05239 0.00039 0.00076 0.00037 0.00113 2.05353 R7 2.05376 -0.00005 -0.00015 0.00032 0.00018 2.05393 R8 2.48882 -0.00056 0.00044 -0.00174 -0.00130 2.48753 R9 2.03424 0.00022 0.00030 0.00035 0.00065 2.03490 R10 2.02820 0.00007 0.00015 0.00007 0.00021 2.02841 R11 2.02628 0.00013 0.00027 0.00020 0.00046 2.02674 R12 2.48882 -0.00056 0.00044 -0.00174 -0.00130 2.48753 R13 2.02820 0.00007 0.00015 0.00007 0.00021 2.02841 R14 2.02628 0.00013 0.00027 0.00020 0.00046 2.02674 R15 2.03424 0.00022 0.00030 0.00035 0.00065 2.03490 A1 2.00111 0.00064 0.00227 0.00015 0.00242 2.00352 A2 1.90568 -0.00011 -0.00066 0.00177 0.00112 1.90680 A3 1.90912 -0.00025 -0.00067 -0.00168 -0.00235 1.90677 A4 1.88826 -0.00015 0.00103 0.00019 0.00122 1.88948 A5 1.89260 -0.00027 -0.00065 -0.00187 -0.00252 1.89008 A6 1.86202 0.00012 -0.00159 0.00156 -0.00003 1.86200 A7 2.00111 0.00064 0.00227 0.00015 0.00242 2.00352 A8 1.90912 -0.00025 -0.00067 -0.00168 -0.00235 1.90677 A9 1.90568 -0.00011 -0.00066 0.00177 0.00112 1.90680 A10 1.89260 -0.00027 -0.00065 -0.00187 -0.00252 1.89008 A11 1.88826 -0.00015 0.00103 0.00019 0.00122 1.88948 A12 1.86202 0.00012 -0.00159 0.00156 -0.00003 1.86200 A13 2.21788 0.00014 0.00097 -0.00020 0.00078 2.21866 A14 1.99344 -0.00023 -0.00065 -0.00102 -0.00166 1.99179 A15 2.07182 0.00010 -0.00035 0.00127 0.00092 2.07274 A16 2.11270 0.00016 0.00126 -0.00015 0.00111 2.11381 A17 2.14424 0.00015 0.00095 0.00007 0.00103 2.14527 A18 2.02624 -0.00031 -0.00222 0.00009 -0.00213 2.02411 A19 2.11270 0.00016 0.00126 -0.00015 0.00111 2.11381 A20 2.14424 0.00015 0.00095 0.00007 0.00103 2.14527 A21 2.02624 -0.00031 -0.00222 0.00009 -0.00213 2.02411 A22 2.21788 0.00014 0.00097 -0.00020 0.00078 2.21866 A23 1.99344 -0.00023 -0.00065 -0.00102 -0.00166 1.99179 A24 2.07182 0.00010 -0.00035 0.00127 0.00092 2.07274 D1 3.13484 0.00018 -0.00698 0.01781 0.01084 -3.13751 D2 -1.01845 0.00008 -0.00674 0.01419 0.00745 -1.01100 D3 1.01321 0.00002 -0.00939 0.01612 0.00673 1.01994 D4 1.01321 0.00002 -0.00939 0.01612 0.00673 1.01994 D5 -3.14009 -0.00008 -0.00916 0.01250 0.00334 -3.13675 D6 -1.10842 -0.00014 -0.01181 0.01443 0.00262 -1.10580 D7 -1.01845 0.00008 -0.00674 0.01419 0.00745 -1.01100 D8 1.11144 -0.00002 -0.00651 0.01057 0.00406 1.11550 D9 -3.14009 -0.00008 -0.00916 0.01250 0.00334 -3.13675 D10 0.00302 0.00003 0.01094 -0.02076 -0.00982 -0.00679 D11 -3.12787 -0.00025 0.00413 -0.02660 -0.02247 3.13285 D12 2.13414 0.00021 0.01242 -0.01822 -0.00581 2.12834 D13 -0.99675 -0.00007 0.00561 -0.02407 -0.01846 -1.01521 D14 -2.13582 0.00012 0.01074 -0.01726 -0.00652 -2.14234 D15 1.01647 -0.00016 0.00393 -0.02310 -0.01917 0.99730 D16 0.00302 0.00003 0.01094 -0.02076 -0.00982 -0.00679 D17 -3.12787 -0.00025 0.00413 -0.02660 -0.02247 3.13285 D18 -2.13582 0.00012 0.01074 -0.01726 -0.00652 -2.14234 D19 1.01647 -0.00016 0.00393 -0.02310 -0.01917 0.99730 D20 2.13414 0.00021 0.01242 -0.01822 -0.00581 2.12834 D21 -0.99675 -0.00007 0.00561 -0.02407 -0.01846 -1.01521 D22 -3.13025 -0.00042 -0.00625 -0.00717 -0.01342 3.13952 D23 0.00549 -0.00004 -0.00227 -0.00379 -0.00606 -0.00057 D24 0.00022 -0.00013 0.00084 -0.00110 -0.00026 -0.00004 D25 3.13596 0.00024 0.00481 0.00228 0.00709 -3.14014 D26 -3.13025 -0.00042 -0.00625 -0.00717 -0.01342 3.13952 D27 0.00022 -0.00013 0.00084 -0.00110 -0.00026 -0.00004 D28 0.00549 -0.00004 -0.00227 -0.00379 -0.00606 -0.00057 D29 3.13596 0.00024 0.00481 0.00228 0.00709 -3.14014 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.043766 0.001800 NO RMS Displacement 0.011561 0.001200 NO Predicted change in Energy=-2.297833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070087 0.219691 0.005957 2 6 0 0.070087 0.219691 1.534043 3 6 0 1.496778 0.222500 2.040729 4 6 0 2.596635 0.217743 1.317510 5 6 0 -2.596635 0.217743 0.222490 6 6 0 -1.496778 0.222500 -0.500729 7 1 0 0.433799 -0.653538 -0.400135 8 1 0 0.437914 1.090135 -0.400413 9 1 0 -0.437914 1.090135 1.940413 10 1 0 -0.433799 -0.653538 1.940135 11 1 0 1.582547 0.231067 3.114096 12 1 0 3.564976 0.222296 1.780608 13 1 0 2.588901 0.210563 0.245056 14 1 0 -3.564976 0.222296 -0.240608 15 1 0 -2.588901 0.210563 1.294944 16 1 0 -1.582547 0.231067 -1.574096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534503 0.000000 3 C 2.568145 1.513996 0.000000 4 C 2.971797 2.535811 1.316342 0.000000 5 C 2.535811 2.971797 4.479067 5.307459 0.000000 6 C 1.513996 2.568145 3.926880 4.479067 1.316342 7 H 1.086895 2.153105 2.802710 2.896083 3.214082 8 H 1.086680 2.152926 2.798778 2.893510 3.218317 9 H 2.152926 1.086680 2.122707 3.218317 2.893510 10 H 2.153105 1.086895 2.122425 3.214082 2.896083 11 H 3.520207 2.187288 1.076822 2.063074 5.082039 12 H 4.045130 3.503578 2.084493 1.073390 6.355565 13 H 2.669732 2.829488 2.101742 1.072506 5.185591 14 H 3.503578 4.045130 5.552104 6.355565 1.073390 15 H 2.829488 2.669732 4.153205 5.185591 1.072506 16 H 2.187288 3.520207 4.748607 5.082039 2.063074 6 7 8 9 10 6 C 0.000000 7 H 2.122425 0.000000 8 H 2.122707 1.743678 0.000000 9 H 2.798778 3.046054 2.499308 0.000000 10 H 2.802710 2.495915 3.046054 1.743678 0.000000 11 H 4.748607 3.801574 3.794727 2.489536 2.495267 12 H 5.552104 3.914971 3.910053 4.099002 4.096674 13 H 4.153205 2.409857 2.411851 3.579036 3.571650 14 H 2.084493 4.096674 4.099002 3.910053 3.914971 15 H 2.101742 3.571650 3.579036 2.411851 2.409857 16 H 1.076822 2.495267 2.489536 3.794727 3.801574 11 12 13 14 15 11 H 0.000000 12 H 2.389204 0.000000 13 H 3.040487 1.819555 0.000000 14 H 6.144193 7.410907 6.173024 0.000000 15 H 4.550902 6.173024 5.283172 1.819555 0.000000 16 H 5.656585 6.144193 4.550902 2.389204 3.040487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410624 0.648122 0.000314 2 6 0 0.410624 -0.648122 0.000314 3 6 0 -0.410624 -1.920022 -0.002494 4 6 0 -1.723302 -2.018046 0.002263 5 6 0 1.723302 2.018046 0.002263 6 6 0 0.410624 1.920022 -0.002494 7 1 0 -1.057622 0.662445 0.873544 8 1 0 -1.061052 0.660155 -0.870130 9 1 0 1.061052 -0.660155 -0.870130 10 1 0 1.057622 -0.662445 0.873544 11 1 0 0.176297 -2.822793 -0.011062 12 1 0 -2.207988 -2.975765 -0.002291 13 1 0 -2.371496 -1.163609 0.009443 14 1 0 2.207988 2.975765 -0.002291 15 1 0 2.371496 1.163609 0.009443 16 1 0 -0.176297 2.822793 -0.011062 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654580 1.6763259 1.4872112 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1940761319 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.689068920 A.U. after 12 cycles Convg = 0.6637D-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 0.000021520 -0.000223139 -0.000163845 2 6 -0.000021520 -0.000223139 0.000163845 3 6 -0.000117418 0.000220604 0.000142087 4 6 0.000146229 0.000089259 -0.000068691 5 6 -0.000146229 0.000089259 0.000068691 6 6 0.000117418 0.000220604 -0.000142087 7 1 0.000041249 0.000091061 0.000038138 8 1 -0.000001096 0.000028037 0.000015300 9 1 0.000001096 0.000028037 -0.000015300 10 1 -0.000041249 0.000091061 -0.000038138 11 1 -0.000010819 -0.000095330 -0.000019658 12 1 0.000038024 -0.000079123 -0.000043403 13 1 0.000010792 -0.000031369 -0.000003231 14 1 -0.000038024 -0.000079123 0.000043403 15 1 -0.000010792 -0.000031369 0.000003231 16 1 0.000010819 -0.000095330 0.000019658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223139 RMS 0.000097162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226406 RMS 0.000056968 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 7.89D-01 RLast= 6.12D-02 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00165 0.00237 0.00326 0.01262 0.01708 Eigenvalues --- 0.02681 0.02681 0.02803 0.03658 0.03705 Eigenvalues --- 0.04188 0.05098 0.05217 0.09599 0.09881 Eigenvalues --- 0.12944 0.13011 0.14549 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21658 0.21988 Eigenvalues --- 0.22000 0.24729 0.28408 0.28519 0.34188 Eigenvalues --- 0.37020 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37370 0.39729 Eigenvalues --- 0.53930 0.660541000.000001000.000001000.00000 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=-1.83108120D-06. Quartic linear search produced a step of -0.17361. Iteration 1 RMS(Cart)= 0.00554075 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89979 0.00012 -0.00023 0.00079 0.00056 2.90035 R2 2.86104 0.00007 0.00027 -0.00006 0.00021 2.86125 R3 2.05393 -0.00007 -0.00003 -0.00020 -0.00023 2.05370 R4 2.05353 0.00002 -0.00020 0.00027 0.00007 2.05360 R5 2.86104 0.00007 0.00027 -0.00006 0.00021 2.86125 R6 2.05353 0.00002 -0.00020 0.00027 0.00007 2.05360 R7 2.05393 -0.00007 -0.00003 -0.00020 -0.00023 2.05370 R8 2.48753 0.00023 0.00023 0.00007 0.00029 2.48782 R9 2.03490 -0.00002 -0.00011 0.00005 -0.00006 2.03484 R10 2.02841 0.00002 -0.00004 0.00007 0.00003 2.02845 R11 2.02674 0.00000 -0.00008 0.00008 0.00000 2.02675 R12 2.48753 0.00023 0.00023 0.00007 0.00029 2.48782 R13 2.02841 0.00002 -0.00004 0.00007 0.00003 2.02845 R14 2.02674 0.00000 -0.00008 0.00008 0.00000 2.02675 R15 2.03490 -0.00002 -0.00011 0.00005 -0.00006 2.03484 A1 2.00352 -0.00004 -0.00042 0.00036 -0.00006 2.00346 A2 1.90680 -0.00002 -0.00019 0.00002 -0.00017 1.90663 A3 1.90677 0.00000 0.00041 -0.00051 -0.00010 1.90667 A4 1.88948 0.00006 -0.00021 0.00080 0.00059 1.89007 A5 1.89008 0.00001 0.00044 -0.00057 -0.00013 1.88994 A6 1.86200 -0.00001 0.00000 -0.00013 -0.00012 1.86188 A7 2.00352 -0.00004 -0.00042 0.00036 -0.00006 2.00346 A8 1.90677 0.00000 0.00041 -0.00051 -0.00010 1.90667 A9 1.90680 -0.00002 -0.00019 0.00002 -0.00017 1.90663 A10 1.89008 0.00001 0.00044 -0.00057 -0.00013 1.88994 A11 1.88948 0.00006 -0.00021 0.00080 0.00059 1.89007 A12 1.86200 -0.00001 0.00000 -0.00013 -0.00012 1.86188 A13 2.21866 -0.00004 -0.00014 -0.00006 -0.00019 2.21847 A14 1.99179 0.00001 0.00029 -0.00016 0.00013 1.99192 A15 2.07274 0.00003 -0.00016 0.00022 0.00006 2.07280 A16 2.11381 0.00007 -0.00019 0.00055 0.00035 2.11416 A17 2.14527 -0.00002 -0.00018 0.00007 -0.00011 2.14515 A18 2.02411 -0.00005 0.00037 -0.00061 -0.00024 2.02387 A19 2.11381 0.00007 -0.00019 0.00055 0.00035 2.11416 A20 2.14527 -0.00002 -0.00018 0.00007 -0.00011 2.14515 A21 2.02411 -0.00005 0.00037 -0.00061 -0.00024 2.02387 A22 2.21866 -0.00004 -0.00014 -0.00006 -0.00019 2.21847 A23 1.99179 0.00001 0.00029 -0.00016 0.00013 1.99192 A24 2.07274 0.00003 -0.00016 0.00022 0.00006 2.07280 D1 -3.13751 0.00002 -0.00188 -0.00153 -0.00341 -3.14092 D2 -1.01100 0.00001 -0.00129 -0.00241 -0.00371 -1.01471 D3 1.01994 -0.00002 -0.00117 -0.00284 -0.00401 1.01593 D4 1.01994 -0.00002 -0.00117 -0.00284 -0.00401 1.01593 D5 -3.13675 -0.00003 -0.00058 -0.00372 -0.00430 -3.14105 D6 -1.10580 -0.00005 -0.00045 -0.00414 -0.00460 -1.11040 D7 -1.01100 0.00001 -0.00129 -0.00241 -0.00371 -1.01471 D8 1.11550 0.00000 -0.00071 -0.00330 -0.00400 1.11150 D9 -3.13675 -0.00003 -0.00058 -0.00372 -0.00430 -3.14105 D10 -0.00679 -0.00002 0.00170 0.00572 0.00743 0.00063 D11 3.13285 0.00005 0.00390 0.00542 0.00932 -3.14101 D12 2.12834 -0.00003 0.00101 0.00660 0.00760 2.13594 D13 -1.01521 0.00004 0.00320 0.00630 0.00950 -1.00570 D14 -2.14234 -0.00001 0.00113 0.00657 0.00770 -2.13464 D15 0.99730 0.00006 0.00333 0.00627 0.00960 1.00690 D16 -0.00679 -0.00002 0.00170 0.00572 0.00743 0.00063 D17 3.13285 0.00005 0.00390 0.00542 0.00932 -3.14101 D18 -2.14234 -0.00001 0.00113 0.00657 0.00770 -2.13464 D19 0.99730 0.00006 0.00333 0.00627 0.00960 1.00690 D20 2.12834 -0.00003 0.00101 0.00660 0.00760 2.13594 D21 -1.01521 0.00004 0.00320 0.00630 0.00950 -1.00570 D22 3.13952 0.00010 0.00233 -0.00018 0.00215 -3.14152 D23 -0.00057 0.00001 0.00105 -0.00026 0.00079 0.00022 D24 -0.00004 0.00003 0.00005 0.00013 0.00017 0.00013 D25 -3.14014 -0.00006 -0.00123 0.00005 -0.00118 -3.14132 D26 3.13952 0.00010 0.00233 -0.00018 0.00215 -3.14152 D27 -0.00004 0.00003 0.00005 0.00013 0.00017 0.00013 D28 -0.00057 0.00001 0.00105 -0.00026 0.00079 0.00022 D29 -3.14014 -0.00006 -0.00123 0.00005 -0.00118 -3.14132 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.022337 0.001800 NO RMS Displacement 0.005541 0.001200 NO Predicted change in Energy=-1.756485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070002 0.219360 0.005799 2 6 0 0.070002 0.219360 1.534201 3 6 0 1.496768 0.219822 2.041022 4 6 0 2.596664 0.220875 1.317563 5 6 0 -2.596664 0.220875 0.222437 6 6 0 -1.496768 0.219822 -0.501022 7 1 0 0.435925 -0.652581 -0.400192 8 1 0 0.436363 1.090950 -0.400260 9 1 0 -0.436363 1.090950 1.940260 10 1 0 -0.435925 -0.652581 1.940192 11 1 0 1.582607 0.219247 3.114385 12 1 0 3.565244 0.221045 1.780225 13 1 0 2.588675 0.221739 0.245086 14 1 0 -3.565244 0.221045 -0.240225 15 1 0 -2.588675 0.221739 1.294914 16 1 0 -1.582607 0.219247 -1.574385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534801 0.000000 3 C 2.568443 1.514110 0.000000 4 C 2.971840 2.535933 1.316497 0.000000 5 C 2.535933 2.971840 4.479223 5.307537 0.000000 6 C 1.514110 2.568443 3.927244 4.479223 1.316497 7 H 1.086771 2.153151 2.801072 2.895238 3.216704 8 H 1.086719 2.153144 2.800568 2.893933 3.216214 9 H 2.153144 1.086719 2.122737 3.216214 2.893933 10 H 2.153151 1.086771 2.122864 3.216704 2.895238 11 H 3.520571 2.187454 1.076790 2.063221 5.082290 12 H 4.045195 3.503891 2.084853 1.073408 6.355770 13 H 2.669425 2.829406 2.101822 1.072508 5.185388 14 H 3.503891 4.045195 5.552302 6.355770 1.073408 15 H 2.829406 2.669425 4.153014 5.185388 1.072508 16 H 2.187454 3.520571 4.749075 5.082290 2.063221 6 7 8 9 10 6 C 0.000000 7 H 2.122864 0.000000 8 H 2.122737 1.743531 0.000000 9 H 2.800568 3.046064 2.497936 0.000000 10 H 2.801072 2.497503 3.046064 1.743531 0.000000 11 H 4.749075 3.798318 3.798220 2.492925 2.492645 12 H 5.552302 3.912810 3.911668 4.098195 4.098556 13 H 4.153014 2.411463 2.409242 3.574912 3.575755 14 H 2.084853 4.098556 4.098195 3.911668 3.912810 15 H 2.101822 3.575755 3.574912 2.409242 2.411463 16 H 1.076790 2.492645 2.492925 3.798220 3.798318 11 12 13 14 15 11 H 0.000000 12 H 2.389736 0.000000 13 H 3.040569 1.819434 0.000000 14 H 6.144410 7.411213 6.173026 0.000000 15 H 4.550832 6.173026 5.282717 1.819434 0.000000 16 H 5.657132 6.144410 4.550832 2.389736 3.040569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696685 -0.321766 0.000672 2 6 0 -0.696685 0.321766 0.000672 3 6 0 -0.696685 1.835876 0.000211 4 6 0 0.353211 2.630158 -0.000843 5 6 0 -0.353211 -2.630158 -0.000843 6 6 0 0.696685 -1.835876 0.000211 7 1 0 1.248606 0.019076 0.872613 8 1 0 1.248816 0.019467 -0.870918 9 1 0 -1.248816 -0.019467 -0.870918 10 1 0 -1.248606 -0.019076 0.872613 11 1 0 -1.679396 2.276053 0.000785 12 1 0 0.241454 3.697732 -0.001013 13 1 0 1.361147 2.263637 -0.001707 14 1 0 -0.241454 -3.697732 -0.001013 15 1 0 -1.361147 -2.263637 -0.001707 16 1 0 1.679396 -2.276053 0.000785 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618974 1.6762432 1.4870748 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1810011688 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.689070629 A.U. after 12 cycles Convg = 0.5706D-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 0.000002371 -0.000012415 -0.000017805 2 6 -0.000002371 -0.000012415 0.000017805 3 6 0.000005082 -0.000009835 -0.000013787 4 6 -0.000005039 0.000009377 0.000007962 5 6 0.000005039 0.000009377 -0.000007962 6 6 -0.000005082 -0.000009835 0.000013787 7 1 -0.000006860 0.000013677 0.000015908 8 1 0.000013101 0.000016666 0.000004105 9 1 -0.000013101 0.000016666 -0.000004105 10 1 0.000006860 0.000013677 -0.000015908 11 1 -0.000012444 -0.000007988 -0.000002185 12 1 0.000002307 0.000005188 -0.000008537 13 1 0.000001705 -0.000014671 -0.000003582 14 1 -0.000002307 0.000005188 0.000008537 15 1 -0.000001705 -0.000014671 0.000003582 16 1 0.000012444 -0.000007988 0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017805 RMS 0.000010163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023795 RMS 0.000010264 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 9.73D-01 RLast= 3.23D-02 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00167 0.00237 0.00336 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02910 0.03630 0.03705 Eigenvalues --- 0.04140 0.05056 0.05217 0.09598 0.09805 Eigenvalues --- 0.12999 0.13011 0.14501 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21650 0.21988 Eigenvalues --- 0.22000 0.24584 0.28465 0.28519 0.34325 Eigenvalues --- 0.36983 0.37034 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37369 0.39630 Eigenvalues --- 0.53930 0.655661000.000001000.000001000.00000 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=-1.09358265D-07. Quartic linear search produced a step of -0.02467. Iteration 1 RMS(Cart)= 0.00127424 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90035 -0.00002 -0.00001 -0.00006 -0.00007 2.90028 R2 2.86125 -0.00001 -0.00001 -0.00003 -0.00004 2.86122 R3 2.05370 -0.00002 0.00001 -0.00006 -0.00006 2.05364 R4 2.05360 0.00002 0.00000 0.00005 0.00005 2.05365 R5 2.86125 -0.00001 -0.00001 -0.00003 -0.00004 2.86122 R6 2.05360 0.00002 0.00000 0.00005 0.00005 2.05365 R7 2.05370 -0.00002 0.00001 -0.00006 -0.00006 2.05364 R8 2.48782 0.00000 -0.00001 0.00000 -0.00001 2.48781 R9 2.03484 0.00000 0.00000 -0.00002 -0.00002 2.03482 R10 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R11 2.02675 0.00000 0.00000 0.00000 0.00000 2.02674 R12 2.48782 0.00000 -0.00001 0.00000 -0.00001 2.48781 R13 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R14 2.02675 0.00000 0.00000 0.00000 0.00000 2.02674 R15 2.03484 0.00000 0.00000 -0.00002 -0.00002 2.03482 A1 2.00346 -0.00002 0.00000 -0.00011 -0.00011 2.00335 A2 1.90663 0.00000 0.00000 -0.00005 -0.00005 1.90658 A3 1.90667 0.00000 0.00000 -0.00003 -0.00003 1.90664 A4 1.89007 0.00001 -0.00001 -0.00002 -0.00004 1.89003 A5 1.88994 0.00002 0.00000 0.00017 0.00018 1.89012 A6 1.86188 0.00000 0.00000 0.00006 0.00007 1.86194 A7 2.00346 -0.00002 0.00000 -0.00011 -0.00011 2.00335 A8 1.90667 0.00000 0.00000 -0.00003 -0.00003 1.90664 A9 1.90663 0.00000 0.00000 -0.00005 -0.00005 1.90658 A10 1.88994 0.00002 0.00000 0.00017 0.00018 1.89012 A11 1.89007 0.00001 -0.00001 -0.00002 -0.00004 1.89003 A12 1.86188 0.00000 0.00000 0.00006 0.00007 1.86194 A13 2.21847 -0.00001 0.00000 -0.00002 -0.00002 2.21845 A14 1.99192 -0.00001 0.00000 -0.00005 -0.00006 1.99186 A15 2.07280 0.00002 0.00000 0.00008 0.00008 2.07288 A16 2.11416 0.00001 -0.00001 0.00006 0.00006 2.11422 A17 2.14515 0.00000 0.00000 -0.00004 -0.00004 2.14512 A18 2.02387 -0.00001 0.00001 -0.00003 -0.00002 2.02385 A19 2.11416 0.00001 -0.00001 0.00006 0.00006 2.11422 A20 2.14515 0.00000 0.00000 -0.00004 -0.00004 2.14512 A21 2.02387 -0.00001 0.00001 -0.00003 -0.00002 2.02385 A22 2.21847 -0.00001 0.00000 -0.00002 -0.00002 2.21845 A23 1.99192 -0.00001 0.00000 -0.00005 -0.00006 1.99186 A24 2.07280 0.00002 0.00000 0.00008 0.00008 2.07288 D1 -3.14092 -0.00001 0.00008 -0.00151 -0.00142 3.14084 D2 -1.01471 -0.00001 0.00009 -0.00139 -0.00130 -1.01601 D3 1.01593 -0.00001 0.00010 -0.00136 -0.00126 1.01467 D4 1.01593 -0.00001 0.00010 -0.00136 -0.00126 1.01467 D5 -3.14105 0.00000 0.00011 -0.00124 -0.00114 3.14100 D6 -1.11040 0.00000 0.00011 -0.00121 -0.00110 -1.11150 D7 -1.01471 -0.00001 0.00009 -0.00139 -0.00130 -1.01601 D8 1.11150 0.00000 0.00010 -0.00127 -0.00117 1.11033 D9 -3.14105 0.00000 0.00011 -0.00124 -0.00114 3.14100 D10 0.00063 0.00000 -0.00018 -0.00035 -0.00053 0.00010 D11 -3.14101 0.00000 -0.00023 -0.00029 -0.00052 -3.14153 D12 2.13594 -0.00001 -0.00019 -0.00051 -0.00070 2.13524 D13 -1.00570 -0.00001 -0.00023 -0.00045 -0.00068 -1.00639 D14 -2.13464 0.00000 -0.00019 -0.00036 -0.00055 -2.13519 D15 1.00690 0.00001 -0.00024 -0.00030 -0.00053 1.00637 D16 0.00063 0.00000 -0.00018 -0.00035 -0.00053 0.00010 D17 -3.14101 0.00000 -0.00023 -0.00029 -0.00052 -3.14153 D18 -2.13464 0.00000 -0.00019 -0.00036 -0.00055 -2.13519 D19 1.00690 0.00001 -0.00024 -0.00030 -0.00053 1.00637 D20 2.13594 -0.00001 -0.00019 -0.00051 -0.00070 2.13524 D21 -1.00570 -0.00001 -0.00023 -0.00045 -0.00068 -1.00639 D22 -3.14152 0.00000 -0.00005 -0.00008 -0.00014 3.14153 D23 0.00022 -0.00001 -0.00002 -0.00027 -0.00029 -0.00007 D24 0.00013 -0.00001 0.00000 -0.00015 -0.00015 -0.00003 D25 -3.14132 -0.00001 0.00003 -0.00033 -0.00031 3.14156 D26 -3.14152 0.00000 -0.00005 -0.00008 -0.00014 3.14153 D27 0.00013 -0.00001 0.00000 -0.00015 -0.00015 -0.00003 D28 0.00022 -0.00001 -0.00002 -0.00027 -0.00029 -0.00007 D29 -3.14132 -0.00001 0.00003 -0.00033 -0.00031 3.14156 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003922 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-5.577031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069922 0.220512 0.005811 2 6 0 0.069922 0.220512 1.534189 3 6 0 1.496674 0.219995 2.040990 4 6 0 2.596545 0.219662 1.317503 5 6 0 -2.596545 0.219662 0.222497 6 6 0 -1.496674 0.219995 -0.500990 7 1 0 0.436524 -0.651123 -0.400113 8 1 0 0.435996 1.092448 -0.400127 9 1 0 -0.435996 1.092448 1.940127 10 1 0 -0.436524 -0.651123 1.940113 11 1 0 1.582461 0.219938 3.114346 12 1 0 3.565162 0.219361 1.780081 13 1 0 2.588489 0.219664 0.245026 14 1 0 -3.565162 0.219361 -0.240081 15 1 0 -2.588489 0.219664 1.294974 16 1 0 -1.582461 0.219938 -1.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534762 0.000000 3 C 2.568303 1.514090 0.000000 4 C 2.971630 2.535898 1.316492 0.000000 5 C 2.535898 2.971630 4.478991 5.307280 0.000000 6 C 1.514090 2.568303 3.927060 4.478991 1.316492 7 H 1.086742 2.153060 2.800313 2.893814 3.216429 8 H 1.086744 2.153105 2.800940 2.894819 3.216477 9 H 2.153105 1.086744 2.122867 3.216477 2.894819 10 H 2.153060 1.086742 2.122799 3.216429 2.893814 11 H 3.520421 2.187389 1.076779 2.063253 5.082015 12 H 4.044981 3.503879 2.084878 1.073405 6.355525 13 H 2.669152 2.829332 2.101796 1.072507 5.185083 14 H 3.503879 4.044981 5.552069 6.355525 1.073405 15 H 2.829332 2.669152 4.152721 5.185083 1.072507 16 H 2.187389 3.520421 4.748866 5.082015 2.063253 6 7 8 9 10 6 C 0.000000 7 H 2.122799 0.000000 8 H 2.122867 1.743571 0.000000 9 H 2.800940 3.045990 2.497431 0.000000 10 H 2.800313 2.497773 3.045990 1.743571 0.000000 11 H 4.748866 3.797808 3.798313 2.492836 2.492763 12 H 5.552069 3.911440 3.912450 4.098434 4.098395 13 H 4.152721 2.409445 2.410643 3.575280 3.575233 14 H 2.084878 4.098395 4.098434 3.912450 3.911440 15 H 2.101796 3.575233 3.575280 2.410643 2.409445 16 H 1.076779 2.492763 2.492836 3.798313 3.797808 11 12 13 14 15 11 H 0.000000 12 H 2.389847 0.000000 13 H 3.040575 1.819419 0.000000 14 H 6.144120 7.410977 6.172742 0.000000 15 H 4.550487 6.172742 5.282375 1.819419 0.000000 16 H 5.656905 6.144120 4.550487 2.389847 3.040575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696703 -0.321681 0.000455 2 6 0 0.696703 0.321681 0.000455 3 6 0 0.696703 1.835771 -0.000061 4 6 0 -0.353203 2.630029 -0.000395 5 6 0 0.353203 -2.630029 -0.000395 6 6 0 -0.696703 -1.835771 -0.000061 7 1 0 -1.248732 0.019679 -0.871179 8 1 0 -1.248568 0.019178 0.872392 9 1 0 1.248568 -0.019178 0.872392 10 1 0 1.248732 -0.019679 -0.871179 11 1 0 1.679430 2.275886 -0.000119 12 1 0 -0.241527 3.697609 -0.000695 13 1 0 -1.361119 2.263454 -0.000392 14 1 0 0.241527 -3.697609 -0.000695 15 1 0 1.361119 -2.263454 -0.000392 16 1 0 -1.679430 -2.275886 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616817 1.6764204 1.4872115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1865781107 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689070656 A.U. after 13 cycles Convg = 0.7589D-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 -0.000010533 -0.000012238 -0.000006608 2 6 0.000010533 -0.000012238 0.000006608 3 6 -0.000004622 0.000011980 0.000007244 4 6 0.000000139 -0.000000738 0.000001651 5 6 -0.000000139 -0.000000738 -0.000001651 6 6 0.000004622 0.000011980 -0.000007244 7 1 -0.000000023 0.000000927 -0.000000550 8 1 -0.000001008 -0.000001926 0.000001094 9 1 0.000001008 -0.000001926 -0.000001094 10 1 0.000000023 0.000000927 0.000000550 11 1 0.000000999 0.000001378 0.000005279 12 1 0.000001260 -0.000002788 -0.000002938 13 1 0.000004432 0.000003405 -0.000003463 14 1 -0.000001260 -0.000002788 0.000002938 15 1 -0.000004432 0.000003405 0.000003463 16 1 -0.000000999 0.000001378 -0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012238 RMS 0.000005099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015035 RMS 0.000004483 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 4.88D-01 RLast= 4.30D-03 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00174 0.00237 0.00476 0.01262 0.01701 Eigenvalues --- 0.02681 0.02681 0.02982 0.03706 0.03706 Eigenvalues --- 0.04108 0.05065 0.05218 0.09579 0.09597 Eigenvalues --- 0.13010 0.13067 0.14166 0.15857 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.21725 0.21988 Eigenvalues --- 0.22000 0.24623 0.28519 0.28609 0.34763 Eigenvalues --- 0.36700 0.37066 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37530 0.39717 Eigenvalues --- 0.53930 0.650801000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of -0.33848. Iteration 1 RMS(Cart)= 0.00045414 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90028 0.00002 0.00002 0.00000 0.00003 2.90031 R2 2.86122 0.00000 0.00001 -0.00001 0.00001 2.86122 R3 2.05364 0.00000 0.00002 -0.00002 0.00000 2.05364 R4 2.05365 0.00000 -0.00002 0.00002 0.00000 2.05365 R5 2.86122 0.00000 0.00001 -0.00001 0.00001 2.86122 R6 2.05365 0.00000 -0.00002 0.00002 0.00000 2.05365 R7 2.05364 0.00000 0.00002 -0.00002 0.00000 2.05364 R8 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R9 2.03482 0.00001 0.00001 0.00001 0.00001 2.03483 R10 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R11 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R12 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R13 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R14 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R15 2.03482 0.00001 0.00001 0.00001 0.00001 2.03483 A1 2.00335 0.00001 0.00004 0.00002 0.00006 2.00341 A2 1.90658 0.00000 0.00002 -0.00001 0.00001 1.90659 A3 1.90664 0.00000 0.00001 -0.00006 -0.00005 1.90659 A4 1.89003 0.00000 0.00001 0.00003 0.00004 1.89007 A5 1.89012 -0.00001 -0.00006 0.00001 -0.00005 1.89007 A6 1.86194 0.00000 -0.00002 0.00001 -0.00001 1.86193 A7 2.00335 0.00001 0.00004 0.00002 0.00006 2.00341 A8 1.90664 0.00000 0.00001 -0.00006 -0.00005 1.90659 A9 1.90658 0.00000 0.00002 -0.00001 0.00001 1.90659 A10 1.89012 -0.00001 -0.00006 0.00001 -0.00005 1.89007 A11 1.89003 0.00000 0.00001 0.00003 0.00004 1.89007 A12 1.86194 0.00000 -0.00002 0.00001 -0.00001 1.86193 A13 2.21845 0.00000 0.00001 0.00001 0.00001 2.21846 A14 1.99186 0.00000 0.00002 -0.00003 -0.00002 1.99185 A15 2.07288 0.00000 -0.00003 0.00003 0.00000 2.07288 A16 2.11422 0.00000 -0.00002 0.00003 0.00002 2.11423 A17 2.14512 0.00000 0.00001 0.00001 0.00002 2.14514 A18 2.02385 -0.00001 0.00001 -0.00005 -0.00004 2.02381 A19 2.11422 0.00000 -0.00002 0.00003 0.00002 2.11423 A20 2.14512 0.00000 0.00001 0.00001 0.00002 2.14514 A21 2.02385 -0.00001 0.00001 -0.00005 -0.00004 2.02381 A22 2.21845 0.00000 0.00001 0.00001 0.00001 2.21846 A23 1.99186 0.00000 0.00002 -0.00003 -0.00002 1.99185 A24 2.07288 0.00000 -0.00003 0.00003 0.00000 2.07288 D1 3.14084 0.00001 0.00048 0.00030 0.00078 -3.14156 D2 -1.01601 0.00001 0.00044 0.00029 0.00072 -1.01528 D3 1.01467 0.00000 0.00043 0.00026 0.00069 1.01536 D4 1.01467 0.00000 0.00043 0.00026 0.00069 1.01536 D5 3.14100 0.00000 0.00038 0.00024 0.00063 -3.14155 D6 -1.11150 0.00000 0.00037 0.00022 0.00059 -1.11091 D7 -1.01601 0.00001 0.00044 0.00029 0.00072 -1.01528 D8 1.11033 0.00000 0.00040 0.00027 0.00067 1.11099 D9 3.14100 0.00000 0.00038 0.00024 0.00063 -3.14155 D10 0.00010 0.00000 0.00018 -0.00031 -0.00013 -0.00003 D11 -3.14153 0.00000 0.00018 -0.00024 -0.00007 3.14159 D12 2.13524 0.00000 0.00024 -0.00028 -0.00005 2.13519 D13 -1.00639 0.00000 0.00023 -0.00022 0.00001 -1.00637 D14 -2.13519 0.00000 0.00019 -0.00025 -0.00007 -2.13526 D15 1.00637 0.00000 0.00018 -0.00019 -0.00001 1.00636 D16 0.00010 0.00000 0.00018 -0.00031 -0.00013 -0.00003 D17 -3.14153 0.00000 0.00018 -0.00024 -0.00007 3.14159 D18 -2.13519 0.00000 0.00019 -0.00025 -0.00007 -2.13526 D19 1.00637 0.00000 0.00018 -0.00019 -0.00001 1.00636 D20 2.13524 0.00000 0.00024 -0.00028 -0.00005 2.13519 D21 -1.00639 0.00000 0.00023 -0.00022 0.00001 -1.00637 D22 3.14153 0.00000 0.00005 0.00004 0.00008 -3.14157 D23 -0.00007 0.00000 0.00010 -0.00005 0.00005 -0.00002 D24 -0.00003 0.00000 0.00005 -0.00003 0.00002 0.00000 D25 3.14156 0.00000 0.00010 -0.00012 -0.00001 3.14155 D26 3.14153 0.00000 0.00005 0.00004 0.00008 -3.14157 D27 -0.00003 0.00000 0.00005 -0.00003 0.00002 0.00000 D28 -0.00007 0.00000 0.00010 -0.00005 0.00005 -0.00002 D29 3.14156 0.00000 0.00010 -0.00012 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.322516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0725 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2389 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2423 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2908 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2959 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6814 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7836 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.2423 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.2389 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.2959 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.2908 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6814 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1076 -DE/DX = 0.0 ! ! A14 A(2,3,11) 114.1253 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.7671 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1358 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.9063 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.9579 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.1358 -DE/DX = 0.0 ! ! A20 A(6,5,15) 122.9063 -DE/DX = 0.0 ! ! A21 A(14,5,15) 115.9579 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1076 -DE/DX = 0.0 ! ! A23 A(1,6,16) 114.1253 -DE/DX = 0.0 ! ! A24 A(5,6,16) 118.7671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.2131 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 58.1362 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.1362 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -180.0338 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -63.6845 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -58.2131 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 63.6169 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -180.0338 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0056 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 180.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 122.3403 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -57.6617 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -122.3374 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 57.6606 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 180.0036 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -122.3374 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 57.6606 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 122.3403 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -57.6617 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -180.0036 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.004 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.0015 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.9981 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -180.0036 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.0015 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -0.004 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) 179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069922 0.220512 0.005811 2 6 0 0.069922 0.220512 1.534189 3 6 0 1.496674 0.219995 2.040990 4 6 0 2.596545 0.219662 1.317503 5 6 0 -2.596545 0.219662 0.222497 6 6 0 -1.496674 0.219995 -0.500990 7 1 0 0.436524 -0.651123 -0.400113 8 1 0 0.435996 1.092448 -0.400127 9 1 0 -0.435996 1.092448 1.940127 10 1 0 -0.436524 -0.651123 1.940113 11 1 0 1.582461 0.219938 3.114346 12 1 0 3.565162 0.219361 1.780081 13 1 0 2.588489 0.219664 0.245026 14 1 0 -3.565162 0.219361 -0.240081 15 1 0 -2.588489 0.219664 1.294974 16 1 0 -1.582461 0.219938 -1.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534762 0.000000 3 C 2.568303 1.514090 0.000000 4 C 2.971630 2.535898 1.316492 0.000000 5 C 2.535898 2.971630 4.478991 5.307280 0.000000 6 C 1.514090 2.568303 3.927060 4.478991 1.316492 7 H 1.086742 2.153060 2.800313 2.893814 3.216429 8 H 1.086744 2.153105 2.800940 2.894819 3.216477 9 H 2.153105 1.086744 2.122867 3.216477 2.894819 10 H 2.153060 1.086742 2.122799 3.216429 2.893814 11 H 3.520421 2.187389 1.076779 2.063253 5.082015 12 H 4.044981 3.503879 2.084878 1.073405 6.355525 13 H 2.669152 2.829332 2.101796 1.072507 5.185083 14 H 3.503879 4.044981 5.552069 6.355525 1.073405 15 H 2.829332 2.669152 4.152721 5.185083 1.072507 16 H 2.187389 3.520421 4.748866 5.082015 2.063253 6 7 8 9 10 6 C 0.000000 7 H 2.122799 0.000000 8 H 2.122867 1.743571 0.000000 9 H 2.800940 3.045990 2.497431 0.000000 10 H 2.800313 2.497773 3.045990 1.743571 0.000000 11 H 4.748866 3.797808 3.798313 2.492836 2.492763 12 H 5.552069 3.911440 3.912450 4.098434 4.098395 13 H 4.152721 2.409445 2.410643 3.575280 3.575233 14 H 2.084878 4.098395 4.098434 3.912450 3.911440 15 H 2.101796 3.575233 3.575280 2.410643 2.409445 16 H 1.076779 2.492763 2.492836 3.798313 3.797808 11 12 13 14 15 11 H 0.000000 12 H 2.389847 0.000000 13 H 3.040575 1.819419 0.000000 14 H 6.144120 7.410977 6.172742 0.000000 15 H 4.550487 6.172742 5.282375 1.819419 0.000000 16 H 5.656905 6.144120 4.550487 2.389847 3.040575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696703 -0.321681 0.000455 2 6 0 0.696703 0.321681 0.000455 3 6 0 0.696703 1.835771 -0.000061 4 6 0 -0.353203 2.630029 -0.000395 5 6 0 0.353203 -2.630029 -0.000395 6 6 0 -0.696703 -1.835771 -0.000061 7 1 0 -1.248732 0.019679 -0.871179 8 1 0 -1.248568 0.019178 0.872392 9 1 0 1.248568 -0.019178 0.872392 10 1 0 1.248732 -0.019679 -0.871179 11 1 0 1.679430 2.275886 -0.000119 12 1 0 -0.241527 3.697609 -0.000695 13 1 0 -1.361119 2.263454 -0.000392 14 1 0 0.241527 -3.697609 -0.000695 15 1 0 1.361119 -2.263454 -0.000392 16 1 0 -1.679430 -2.275886 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616817 1.6764204 1.4872115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48698 Alpha occ. eigenvalues -- -0.45706 -0.36702 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52841 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11362 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43164 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51032 1.51823 1.63342 1.65239 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00389 2.02911 2.21542 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433100 0.253777 -0.068941 -0.005779 -0.070120 0.277197 2 C 0.253777 5.433100 0.277197 -0.070120 -0.005779 -0.068941 3 C -0.068941 0.277197 5.232699 0.547283 0.000026 0.003224 4 C -0.005779 -0.070120 0.547283 5.208956 -0.000006 0.000026 5 C -0.070120 -0.005779 0.000026 -0.000006 5.208956 0.547283 6 C 0.277197 -0.068941 0.003224 0.000026 0.547283 5.232699 7 H 0.384250 -0.044002 -0.000254 0.000897 0.000964 -0.048090 8 H 0.384249 -0.043986 -0.000251 0.000899 0.000962 -0.048079 9 H -0.043986 0.384249 -0.048079 0.000962 0.000899 -0.000251 10 H -0.044002 0.384250 -0.048090 0.000964 0.000897 -0.000254 11 H 0.002377 -0.042504 0.404361 -0.044730 0.000003 -0.000038 12 H 0.000057 0.002532 -0.051215 0.397392 0.000000 0.000000 13 H 0.000772 -0.002792 -0.051210 0.399107 -0.000001 0.000024 14 H 0.002532 0.000057 0.000000 0.000000 0.397392 -0.051215 15 H -0.002792 0.000772 0.000024 -0.000001 0.399107 -0.051210 16 H -0.042504 0.002377 -0.000038 0.000003 -0.044730 0.404361 7 8 9 10 11 12 1 C 0.384250 0.384249 -0.043986 -0.044002 0.002377 0.000057 2 C -0.044002 -0.043986 0.384249 0.384250 -0.042504 0.002532 3 C -0.000254 -0.000251 -0.048079 -0.048090 0.404361 -0.051215 4 C 0.000897 0.000899 0.000962 0.000964 -0.044730 0.397392 5 C 0.000964 0.000962 0.000899 0.000897 0.000003 0.000000 6 C -0.048090 -0.048079 -0.000251 -0.000254 -0.000038 0.000000 7 H 0.508633 -0.029540 0.003389 -0.002964 -0.000004 -0.000017 8 H -0.029540 0.508612 -0.002968 0.003389 -0.000004 -0.000017 9 H 0.003389 -0.002968 0.508612 -0.029540 -0.000714 -0.000051 10 H -0.002964 0.003389 -0.029540 0.508633 -0.000715 -0.000051 11 H -0.000004 -0.000004 -0.000714 -0.000715 0.462467 -0.002738 12 H -0.000017 -0.000017 -0.000051 -0.000051 -0.002738 0.465041 13 H 0.000416 0.000413 0.000052 0.000052 0.002247 -0.022280 14 H -0.000051 -0.000051 -0.000017 -0.000017 0.000000 0.000000 15 H 0.000052 0.000052 0.000413 0.000416 0.000004 0.000000 16 H -0.000715 -0.000714 -0.000004 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000772 0.002532 -0.002792 -0.042504 2 C -0.002792 0.000057 0.000772 0.002377 3 C -0.051210 0.000000 0.000024 -0.000038 4 C 0.399107 0.000000 -0.000001 0.000003 5 C -0.000001 0.397392 0.399107 -0.044730 6 C 0.000024 -0.051215 -0.051210 0.404361 7 H 0.000416 -0.000051 0.000052 -0.000715 8 H 0.000413 -0.000051 0.000052 -0.000714 9 H 0.000052 -0.000017 0.000413 -0.000004 10 H 0.000052 -0.000017 0.000416 -0.000004 11 H 0.002247 0.000000 0.000004 0.000000 12 H -0.022280 0.000000 0.000000 0.000000 13 H 0.465834 0.000000 0.000000 0.000004 14 H 0.000000 0.465041 -0.022280 -0.002738 15 H 0.000000 -0.022280 0.465834 0.002247 16 H 0.000004 -0.002738 0.002247 0.462467 Mulliken atomic charges: 1 1 C -0.460185 2 C -0.460185 3 C -0.196735 4 C -0.435850 5 C -0.435850 6 C -0.196735 7 H 0.227036 8 H 0.227035 9 H 0.227035 10 H 0.227036 11 H 0.219989 12 H 0.211348 13 H 0.207363 14 H 0.211348 15 H 0.207363 16 H 0.219989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006114 2 C -0.006114 3 C 0.023253 4 C -0.017139 5 C -0.017139 6 C 0.023253 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9083 YY= -38.3424 ZZ= -42.4108 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9789 YY= 0.5447 ZZ= -3.5236 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0051 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0090 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1736 YYYY= -837.0168 ZZZZ= -56.7000 XXXY= -12.1002 XXXZ= 0.0000 YYYX= -15.1104 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5990 XXZZ= -37.9930 YYZZ= -184.3323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4591 N-N= 2.171865781107D+02 E-N=-9.725193565131D+02 KE= 2.312756575076D+02 Symmetry A KE= 1.169603280822D+02 Symmetry B KE= 1.143153294254D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.53476241 B2=1.51409024 B3=1.31649164 B4=2.53589772 B5=1.31649164 B6=1.08674195 B7=1.08674384 B8=1.08674384 B9=1.08674195 B10=1.07677909 B11=1.07340485 B12=1.0725071 B13=1.07340485 B14=1.0725071 B15=1.07677909 A1=114.78362172 A2=127.10764658 A3=90.32614927 A4=28.43488087 A5=108.29077003 A6=108.29590404 A7=109.24231146 A8=109.23887299 A9=114.12528516 A10=121.13582189 A11=122.90625478 A12=149.57070267 A13=94.47137397 A14=118.76706823 D1=0.00561743 D2=179.95925991 D3=-179.99489987 D4=122.34025826 D5=-122.337361 D6=-58.21306101 D7=58.13623559 D8=-179.99637784 D9=179.99641982 D10=-0.00397999 D11=-0.00605052 D12=179.99664836 D13=-179.99792263 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt freq hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.0699220654,0.22 05116266,0.0058110064|C,0.0699220657,0.2205116266,1.5341889936|C,1.496 6741775,0.2199950095,2.0409901327|C,2.5965450116,0.2196615358,1.317502 5636|C,-2.5965450113,0.2196615354,0.2224974364|C,-1.4966741772,0.21999 50093,-0.5009901327|H,0.4365237507,-0.6511226038,-0.4001132006|H,0.435 9962045,1.0924479216,-0.4001273914|H,-0.4359962044,1.0924479215,1.9401 273915|H,-0.4365237503,-0.6511226039,1.9401132006|H,1.5824607859,0.219 9375325,3.114346485|H,3.5651622217,0.219361326,1.7800807599|H,2.588488 6856,0.2196640961,0.2450257181|H,-3.5651622214,0.2193613255,-0.2400807 599|H,-2.5884886853,0.2196640958,1.2949742819|H,-1.5824607856,0.219937 5323,-1.574346485||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6890707| RMSD=7.589e-009|RMSF=5.099e-006|Thermal=0.|Dipole=0.,0.0000785,0.|PG=C 02 [X(C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:52:09 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: anti4input.chk Charge = 0 Multiplicity = 1 C,0,-0.0699220654,0.2205116266,0.0058110064 C,0,0.0699220657,0.2205116266,1.5341889936 C,0,1.4966741775,0.2199950095,2.0409901327 C,0,2.5965450116,0.2196615358,1.3175025636 C,0,-2.5965450113,0.2196615354,0.2224974364 C,0,-1.4966741772,0.2199950093,-0.5009901327 H,0,0.4365237507,-0.6511226038,-0.4001132006 H,0,0.4359962045,1.0924479216,-0.4001273914 H,0,-0.4359962044,1.0924479215,1.9401273915 H,0,-0.4365237503,-0.6511226039,1.9401132006 H,0,1.5824607859,0.2199375325,3.114346485 H,0,3.5651622217,0.219361326,1.7800807599 H,0,2.5884886856,0.2196640961,0.2450257181 H,0,-3.5651622214,0.2193613255,-0.2400807599 H,0,-2.5884886853,0.2196640958,1.2949742819 H,0,-1.5824607856,0.2199375323,-1.574346485 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5141 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5141 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3165 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0725 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3165 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0725 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0768 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.7836 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2389 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.2423 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2908 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.2959 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.6814 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7836 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.2423 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.2389 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 108.2959 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 108.2908 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.6814 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 127.1076 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 114.1253 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 118.7671 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 121.1358 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 122.9063 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 115.9579 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 121.1358 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 122.9063 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 115.9579 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 127.1076 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 114.1253 calculate D2E/DX2 analytically ! ! A24 A(5,6,16) 118.7671 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9569 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -58.2131 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 58.1362 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 58.1362 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) 179.9662 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -63.6845 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -58.2131 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 63.6169 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) 179.9662 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 122.3403 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,16) -57.6617 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,5) -122.3374 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 57.6606 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0056 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.9964 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -122.3374 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) 57.6606 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 122.3403 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -57.6617 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 179.9964 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -0.004 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) -0.0015 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) 179.9981 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,1) 179.9964 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,16) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,1) -0.004 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) 179.9981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069922 0.220512 0.005811 2 6 0 0.069922 0.220512 1.534189 3 6 0 1.496674 0.219995 2.040990 4 6 0 2.596545 0.219662 1.317503 5 6 0 -2.596545 0.219662 0.222497 6 6 0 -1.496674 0.219995 -0.500990 7 1 0 0.436524 -0.651123 -0.400113 8 1 0 0.435996 1.092448 -0.400127 9 1 0 -0.435996 1.092448 1.940127 10 1 0 -0.436524 -0.651123 1.940113 11 1 0 1.582461 0.219938 3.114346 12 1 0 3.565162 0.219361 1.780081 13 1 0 2.588489 0.219664 0.245026 14 1 0 -3.565162 0.219361 -0.240081 15 1 0 -2.588489 0.219664 1.294974 16 1 0 -1.582461 0.219938 -1.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534762 0.000000 3 C 2.568303 1.514090 0.000000 4 C 2.971630 2.535898 1.316492 0.000000 5 C 2.535898 2.971630 4.478991 5.307280 0.000000 6 C 1.514090 2.568303 3.927060 4.478991 1.316492 7 H 1.086742 2.153060 2.800313 2.893814 3.216429 8 H 1.086744 2.153105 2.800940 2.894819 3.216477 9 H 2.153105 1.086744 2.122867 3.216477 2.894819 10 H 2.153060 1.086742 2.122799 3.216429 2.893814 11 H 3.520421 2.187389 1.076779 2.063253 5.082015 12 H 4.044981 3.503879 2.084878 1.073405 6.355525 13 H 2.669152 2.829332 2.101796 1.072507 5.185083 14 H 3.503879 4.044981 5.552069 6.355525 1.073405 15 H 2.829332 2.669152 4.152721 5.185083 1.072507 16 H 2.187389 3.520421 4.748866 5.082015 2.063253 6 7 8 9 10 6 C 0.000000 7 H 2.122799 0.000000 8 H 2.122867 1.743571 0.000000 9 H 2.800940 3.045990 2.497431 0.000000 10 H 2.800313 2.497773 3.045990 1.743571 0.000000 11 H 4.748866 3.797808 3.798313 2.492836 2.492763 12 H 5.552069 3.911440 3.912450 4.098434 4.098395 13 H 4.152721 2.409445 2.410643 3.575280 3.575233 14 H 2.084878 4.098395 4.098434 3.912450 3.911440 15 H 2.101796 3.575233 3.575280 2.410643 2.409445 16 H 1.076779 2.492763 2.492836 3.798313 3.797808 11 12 13 14 15 11 H 0.000000 12 H 2.389847 0.000000 13 H 3.040575 1.819419 0.000000 14 H 6.144120 7.410977 6.172742 0.000000 15 H 4.550487 6.172742 5.282375 1.819419 0.000000 16 H 5.656905 6.144120 4.550487 2.389847 3.040575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696703 -0.321681 0.000455 2 6 0 0.696703 0.321681 0.000455 3 6 0 0.696703 1.835771 -0.000061 4 6 0 -0.353203 2.630029 -0.000395 5 6 0 0.353203 -2.630029 -0.000395 6 6 0 -0.696703 -1.835771 -0.000061 7 1 0 -1.248732 0.019679 -0.871179 8 1 0 -1.248568 0.019178 0.872392 9 1 0 1.248568 -0.019178 0.872392 10 1 0 1.248732 -0.019679 -0.871179 11 1 0 1.679430 2.275886 -0.000119 12 1 0 -0.241527 3.697609 -0.000695 13 1 0 -1.361119 2.263454 -0.000392 14 1 0 0.241527 -3.697609 -0.000695 15 1 0 1.361119 -2.263454 -0.000392 16 1 0 -1.679430 -2.275886 -0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616817 1.6764204 1.4872115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1865781107 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 checkpoint file: anti4input.chk Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689070656 A.U. after 1 cycles Convg = 0.6655D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 22 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48698 Alpha occ. eigenvalues -- -0.45706 -0.36702 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52841 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11362 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43164 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51032 1.51823 1.63342 1.65239 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00389 2.02911 2.21542 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433100 0.253777 -0.068941 -0.005779 -0.070120 0.277197 2 C 0.253777 5.433100 0.277197 -0.070120 -0.005779 -0.068941 3 C -0.068941 0.277197 5.232699 0.547283 0.000026 0.003224 4 C -0.005779 -0.070120 0.547283 5.208956 -0.000006 0.000026 5 C -0.070120 -0.005779 0.000026 -0.000006 5.208956 0.547283 6 C 0.277197 -0.068941 0.003224 0.000026 0.547283 5.232699 7 H 0.384250 -0.044002 -0.000254 0.000897 0.000964 -0.048090 8 H 0.384249 -0.043986 -0.000251 0.000899 0.000962 -0.048079 9 H -0.043986 0.384249 -0.048079 0.000962 0.000899 -0.000251 10 H -0.044002 0.384250 -0.048090 0.000964 0.000897 -0.000254 11 H 0.002377 -0.042504 0.404361 -0.044730 0.000003 -0.000038 12 H 0.000057 0.002532 -0.051215 0.397392 0.000000 0.000000 13 H 0.000772 -0.002792 -0.051210 0.399107 -0.000001 0.000024 14 H 0.002532 0.000057 0.000000 0.000000 0.397392 -0.051215 15 H -0.002792 0.000772 0.000024 -0.000001 0.399107 -0.051210 16 H -0.042504 0.002377 -0.000038 0.000003 -0.044730 0.404361 7 8 9 10 11 12 1 C 0.384250 0.384249 -0.043986 -0.044002 0.002377 0.000057 2 C -0.044002 -0.043986 0.384249 0.384250 -0.042504 0.002532 3 C -0.000254 -0.000251 -0.048079 -0.048090 0.404361 -0.051215 4 C 0.000897 0.000899 0.000962 0.000964 -0.044730 0.397392 5 C 0.000964 0.000962 0.000899 0.000897 0.000003 0.000000 6 C -0.048090 -0.048079 -0.000251 -0.000254 -0.000038 0.000000 7 H 0.508633 -0.029540 0.003389 -0.002964 -0.000004 -0.000017 8 H -0.029540 0.508612 -0.002968 0.003389 -0.000004 -0.000017 9 H 0.003389 -0.002968 0.508612 -0.029540 -0.000714 -0.000051 10 H -0.002964 0.003389 -0.029540 0.508633 -0.000715 -0.000051 11 H -0.000004 -0.000004 -0.000714 -0.000715 0.462467 -0.002738 12 H -0.000017 -0.000017 -0.000051 -0.000051 -0.002738 0.465041 13 H 0.000416 0.000413 0.000052 0.000052 0.002247 -0.022280 14 H -0.000051 -0.000051 -0.000017 -0.000017 0.000000 0.000000 15 H 0.000052 0.000052 0.000413 0.000416 0.000004 0.000000 16 H -0.000715 -0.000714 -0.000004 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000772 0.002532 -0.002792 -0.042504 2 C -0.002792 0.000057 0.000772 0.002377 3 C -0.051210 0.000000 0.000024 -0.000038 4 C 0.399107 0.000000 -0.000001 0.000003 5 C -0.000001 0.397392 0.399107 -0.044730 6 C 0.000024 -0.051215 -0.051210 0.404361 7 H 0.000416 -0.000051 0.000052 -0.000715 8 H 0.000413 -0.000051 0.000052 -0.000714 9 H 0.000052 -0.000017 0.000413 -0.000004 10 H 0.000052 -0.000017 0.000416 -0.000004 11 H 0.002247 0.000000 0.000004 0.000000 12 H -0.022280 0.000000 0.000000 0.000000 13 H 0.465834 0.000000 0.000000 0.000004 14 H 0.000000 0.465041 -0.022280 -0.002738 15 H 0.000000 -0.022280 0.465834 0.002247 16 H 0.000004 -0.002738 0.002247 0.462467 Mulliken atomic charges: 1 1 C -0.460185 2 C -0.460185 3 C -0.196735 4 C -0.435850 5 C -0.435850 6 C -0.196735 7 H 0.227036 8 H 0.227035 9 H 0.227035 10 H 0.227036 11 H 0.219989 12 H 0.211348 13 H 0.207363 14 H 0.211348 15 H 0.207363 16 H 0.219989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006114 2 C -0.006114 3 C 0.023253 4 C -0.017139 5 C -0.017139 6 C 0.023253 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.054946 2 C 0.054945 3 C 0.063531 4 C -0.161870 5 C -0.161870 6 C 0.063531 7 H -0.015746 8 H -0.015765 9 H -0.015765 10 H -0.015746 11 H -0.004914 12 H 0.030809 13 H 0.049010 14 H 0.030809 15 H 0.049010 16 H -0.004914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023434 2 C 0.023434 3 C 0.058618 4 C -0.082052 5 C -0.082052 6 C 0.058618 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 817.1068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9083 YY= -38.3424 ZZ= -42.4108 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9789 YY= 0.5447 ZZ= -3.5236 XY= 0.2809 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0051 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0090 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1736 YYYY= -837.0168 ZZZZ= -56.7000 XXXY= -12.1002 XXXZ= 0.0000 YYYX= -15.1104 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5989 XXZZ= -37.9930 YYZZ= -184.3323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4591 N-N= 2.171865781107D+02 E-N=-9.725193567765D+02 KE= 2.312756575808D+02 Symmetry A KE= 1.169603281236D+02 Symmetry B KE= 1.143153294571D+02 Exact polarizability: 63.308 -11.706 73.537 0.000 0.000 29.008 Approx polarizability: 59.398 -12.135 54.402 0.000 0.000 27.091 Full mass-weighted force constant matrix: Low frequencies --- -3.4054 -1.7452 -0.9567 -0.0011 -0.0011 -0.0010 Low frequencies --- 80.8693 152.6933 169.8688 Diagonal vibrational polarizability: 0.5743329 0.8503742 5.7548854 Diagonal vibrational hyperpolarizability: 0.0000005 0.0000041 0.0102159 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 80.8693 152.6933 169.8688 Red. masses -- 2.7625 1.7589 1.5329 Frc consts -- 0.0106 0.0242 0.0261 IR Inten -- 0.0331 0.0119 0.0000 Raman Activ -- 0.0000 0.0000 9.6964 Depolar (P) -- 0.7465 0.7491 0.7500 Depolar (U) -- 0.8549 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.11 2 6 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 0.11 3 6 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 -0.08 4 6 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.06 5 6 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 -0.06 6 6 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.08 7 1 -0.02 0.02 0.16 0.04 -0.14 -0.21 0.19 -0.10 -0.28 8 1 0.02 -0.02 0.16 -0.04 0.14 -0.21 -0.19 0.10 -0.28 9 1 -0.02 0.02 0.16 0.04 -0.14 -0.21 -0.19 0.10 0.28 10 1 0.02 -0.02 0.16 -0.04 0.14 -0.21 0.19 -0.10 0.28 11 1 0.00 0.00 0.30 0.00 0.00 0.44 0.00 0.00 -0.34 12 1 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 -0.08 13 1 0.00 0.00 -0.45 0.00 0.00 -0.30 0.00 0.00 0.33 14 1 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 0.08 15 1 0.00 0.00 -0.45 0.00 0.00 -0.30 0.00 0.00 -0.33 16 1 0.00 0.00 0.30 0.00 0.00 0.44 0.00 0.00 0.34 4 5 6 B A B Frequencies -- 201.6119 292.9829 568.0275 Red. masses -- 2.8936 3.7440 2.6616 Frc consts -- 0.0693 0.1894 0.5060 IR Inten -- 0.5862 0.0000 0.2487 Raman Activ -- 0.0000 4.0282 0.0000 Depolar (P) -- 0.7500 0.3584 0.7500 Depolar (U) -- 0.8571 0.5276 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.06 0.00 0.04 -0.10 0.00 0.15 -0.10 0.00 2 6 0.19 0.06 0.00 -0.04 0.10 0.00 0.15 -0.10 0.00 3 6 -0.01 0.07 0.00 -0.06 0.14 0.00 -0.15 -0.07 0.00 4 6 -0.16 -0.13 0.00 0.05 0.29 0.00 -0.03 0.12 0.00 5 6 -0.16 -0.13 0.00 -0.05 -0.29 0.00 -0.03 0.12 0.00 6 6 -0.01 0.07 0.00 0.06 -0.14 0.00 -0.15 -0.07 0.00 7 1 0.21 0.10 0.01 -0.01 -0.16 0.00 0.21 0.03 0.01 8 1 0.21 0.10 -0.01 -0.01 -0.16 0.00 0.21 0.03 -0.01 9 1 0.21 0.10 0.01 0.01 0.16 0.00 0.21 0.03 0.01 10 1 0.21 0.10 -0.01 0.01 0.16 0.00 0.21 0.03 -0.01 11 1 -0.09 0.24 0.00 -0.02 0.06 0.00 -0.16 -0.03 0.00 12 1 -0.36 -0.10 0.00 0.22 0.28 0.00 0.30 0.09 0.00 13 1 -0.10 -0.30 0.00 -0.01 0.44 0.00 -0.15 0.43 0.00 14 1 -0.36 -0.10 0.00 -0.22 -0.28 0.00 0.30 0.09 0.00 15 1 -0.10 -0.30 0.00 0.01 -0.44 0.00 -0.15 0.43 0.00 16 1 -0.09 0.24 0.00 0.02 -0.06 0.00 -0.16 -0.03 0.00 7 8 9 A B A Frequencies -- 614.3012 628.4319 628.5107 Red. masses -- 2.7376 1.2429 1.1657 Frc consts -- 0.6087 0.2892 0.2713 IR Inten -- 0.0000 0.0000 31.1355 Raman Activ -- 4.4280 32.7776 0.0000 Depolar (P) -- 0.4829 0.7500 0.4727 Depolar (U) -- 0.6513 0.8571 0.6419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 6 0.05 0.10 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.17 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 4 6 0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.02 5 6 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 -0.17 -0.19 0.00 0.00 0.00 0.10 0.00 0.00 -0.08 7 1 -0.05 -0.10 0.00 0.09 -0.18 -0.11 -0.20 0.17 0.19 8 1 -0.05 -0.10 0.00 -0.09 0.18 -0.11 0.20 -0.17 0.19 9 1 0.05 0.10 0.00 -0.09 0.18 0.11 -0.20 0.17 0.19 10 1 0.05 0.10 0.00 0.09 -0.18 0.11 0.20 -0.17 0.19 11 1 0.16 0.22 0.00 0.00 0.00 0.23 0.00 0.00 0.21 12 1 -0.38 0.01 0.00 0.00 0.00 0.49 0.00 0.00 0.41 13 1 0.15 -0.40 0.00 0.00 0.00 -0.30 0.00 0.00 -0.26 14 1 0.38 -0.01 0.00 0.00 0.00 -0.49 0.00 0.00 0.41 15 1 -0.15 0.40 0.00 0.00 0.00 0.30 0.00 0.00 -0.26 16 1 -0.16 -0.22 0.00 0.00 0.00 -0.23 0.00 0.00 0.21 10 11 12 A B A Frequencies -- 877.7059 957.7564 958.1753 Red. masses -- 1.2815 2.9961 3.2277 Frc consts -- 0.5817 1.6193 1.7460 IR Inten -- 0.6709 2.5927 0.0000 Raman Activ -- 0.0000 0.0000 16.5054 Depolar (P) -- 0.3449 0.7500 0.1796 Depolar (U) -- 0.5129 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 0.23 0.00 -0.20 0.21 0.00 2 6 0.00 0.00 0.08 -0.01 0.23 0.00 0.20 -0.21 0.00 3 6 0.00 0.00 -0.07 -0.05 -0.14 0.00 0.02 0.08 0.00 4 6 0.00 0.00 0.00 0.03 -0.12 0.00 -0.08 0.07 0.00 5 6 0.00 0.00 0.00 0.03 -0.12 0.00 0.08 -0.07 0.00 6 6 0.00 0.00 -0.07 -0.05 -0.14 0.00 -0.02 -0.08 0.00 7 1 0.40 -0.01 -0.18 0.02 0.26 -0.01 -0.06 0.33 -0.03 8 1 -0.40 0.01 -0.18 0.02 0.26 0.01 -0.06 0.33 0.03 9 1 0.40 -0.01 -0.18 0.02 0.26 -0.01 0.06 -0.33 0.03 10 1 -0.40 0.01 -0.18 0.02 0.26 0.01 0.06 -0.33 -0.03 11 1 0.00 0.00 0.06 -0.08 -0.10 0.00 -0.09 0.33 0.00 12 1 0.00 0.00 0.28 0.43 -0.17 0.00 -0.05 0.08 0.00 13 1 0.00 0.00 -0.14 -0.08 0.21 0.00 -0.11 0.17 0.00 14 1 0.00 0.00 0.28 0.43 -0.17 0.00 0.05 -0.08 0.00 15 1 0.00 0.00 -0.14 -0.08 0.21 0.00 0.11 -0.17 0.00 16 1 0.00 0.00 0.06 -0.08 -0.10 0.00 0.09 -0.33 0.00 13 14 15 A B A Frequencies -- 1066.2173 1103.8075 1110.0713 Red. masses -- 2.1295 1.2849 1.2610 Frc consts -- 1.4263 0.9224 0.9155 IR Inten -- 0.0000 0.0000 148.1229 Raman Activ -- 8.1534 1.4170 0.0000 Depolar (P) -- 0.7479 0.7500 0.7498 Depolar (U) -- 0.8558 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 2 6 -0.17 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.08 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 5 6 0.00 -0.08 0.00 0.00 0.00 0.11 0.00 0.00 0.11 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.21 0.18 0.00 -0.05 0.08 0.03 0.01 0.00 0.00 8 1 0.21 0.18 0.00 0.05 -0.08 0.03 -0.01 0.00 0.00 9 1 -0.21 -0.18 0.00 0.05 -0.08 -0.03 0.01 0.00 0.00 10 1 -0.21 -0.18 0.00 -0.05 0.08 -0.03 -0.01 0.00 0.00 11 1 0.11 -0.21 0.00 0.00 0.00 0.14 0.00 0.00 -0.19 12 1 -0.39 0.12 0.00 0.00 0.00 0.44 0.00 0.00 -0.35 13 1 0.11 -0.26 0.00 0.00 0.00 0.51 0.00 0.00 -0.57 14 1 0.39 -0.12 0.00 0.00 0.00 -0.44 0.00 0.00 -0.35 15 1 -0.11 0.26 0.00 0.00 0.00 -0.51 0.00 0.00 -0.57 16 1 -0.11 0.21 0.00 0.00 0.00 -0.14 0.00 0.00 -0.19 16 17 18 B A B Frequencies -- 1151.4999 1166.4169 1194.4245 Red. masses -- 1.1638 1.1462 1.7574 Frc consts -- 0.9092 0.9188 1.4772 IR Inten -- 0.0000 4.5630 0.0002 Raman Activ -- 0.4459 0.0000 9.5272 Depolar (P) -- 0.7500 0.7153 0.7500 Depolar (U) -- 0.8571 0.8340 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.12 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.13 4 6 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 5 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.06 6 6 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.13 7 1 0.12 -0.19 -0.07 0.05 0.08 -0.01 0.21 -0.21 -0.10 8 1 -0.12 0.19 -0.07 -0.05 -0.08 -0.01 -0.21 0.21 -0.10 9 1 -0.12 0.19 0.07 0.05 0.08 -0.01 -0.21 0.21 0.10 10 1 0.12 -0.19 0.07 -0.05 -0.08 -0.01 0.21 -0.21 0.10 11 1 0.00 0.00 0.44 0.00 0.00 0.55 0.00 0.00 -0.46 12 1 0.00 0.00 -0.30 0.00 0.00 -0.38 0.00 0.00 0.22 13 1 0.00 0.00 0.32 0.00 0.00 0.17 0.00 0.00 0.03 14 1 0.00 0.00 0.30 0.00 0.00 -0.38 0.00 0.00 -0.22 15 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 -0.03 16 1 0.00 0.00 -0.44 0.00 0.00 0.55 0.00 0.00 0.46 19 20 21 B A A Frequencies -- 1199.0383 1255.8306 1360.8231 Red. masses -- 1.2627 1.7381 1.1521 Frc consts -- 1.0696 1.6151 1.2570 IR Inten -- 5.6644 0.0000 1.8104 Raman Activ -- 0.0003 2.6546 0.0000 Depolar (P) -- 0.7500 0.6450 0.7017 Depolar (U) -- 0.8571 0.7842 0.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.12 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 -0.05 3 6 0.05 0.06 0.00 0.07 0.08 0.00 0.00 0.00 0.06 4 6 -0.04 -0.06 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.01 5 6 -0.04 -0.06 0.00 0.04 0.08 0.00 0.00 0.00 -0.01 6 6 0.05 0.06 0.00 -0.07 -0.08 0.00 0.00 0.00 0.06 7 1 -0.11 -0.18 0.00 0.18 0.13 0.01 0.17 0.46 0.02 8 1 -0.11 -0.18 0.00 0.18 0.13 -0.01 -0.17 -0.46 0.02 9 1 -0.11 -0.18 0.00 -0.18 -0.13 -0.01 0.17 0.46 0.02 10 1 -0.11 -0.18 0.00 -0.18 -0.13 0.01 -0.17 -0.46 0.02 11 1 -0.08 0.37 0.00 -0.03 0.30 0.00 0.00 0.00 -0.10 12 1 0.34 -0.09 0.00 0.37 -0.12 0.00 0.00 0.00 -0.03 13 1 -0.17 0.31 0.00 -0.17 0.31 0.00 0.00 0.00 0.01 14 1 0.34 -0.09 0.00 -0.37 0.12 0.00 0.00 0.00 -0.03 15 1 -0.17 0.31 0.00 0.17 -0.31 0.00 0.00 0.00 0.01 16 1 -0.08 0.37 0.00 0.03 -0.30 0.00 0.00 0.00 -0.10 22 23 24 B B A Frequencies -- 1447.9259 1465.5699 1480.7773 Red. masses -- 1.4645 1.0852 1.2599 Frc consts -- 1.8089 1.3733 1.6276 IR Inten -- 10.5186 0.0000 0.0000 Raman Activ -- 0.0000 19.1109 39.0239 Depolar (P) -- 0.7500 0.7500 0.4397 Depolar (U) -- 0.8571 0.8571 0.6108 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 -0.05 0.01 -0.01 0.00 2 6 0.07 0.08 0.00 0.00 0.00 0.05 -0.01 0.01 0.00 3 6 -0.05 -0.06 0.00 0.00 0.00 0.03 -0.06 -0.03 0.00 4 6 0.03 0.04 0.00 0.00 0.00 0.00 0.08 0.01 0.00 5 6 0.03 0.04 0.00 0.00 0.00 0.00 -0.08 -0.01 0.00 6 6 -0.05 -0.06 0.00 0.00 0.00 -0.03 0.06 0.03 0.00 7 1 -0.23 -0.37 0.01 -0.33 -0.37 0.01 0.08 0.05 -0.02 8 1 -0.23 -0.37 -0.01 0.33 0.37 0.01 0.08 0.05 0.02 9 1 -0.23 -0.37 0.01 0.33 0.37 -0.01 -0.08 -0.05 0.02 10 1 -0.23 -0.37 -0.01 -0.33 -0.37 -0.01 -0.08 -0.05 -0.02 11 1 -0.16 0.16 0.00 0.00 0.00 -0.04 -0.31 0.52 0.00 12 1 -0.12 0.05 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 13 1 0.11 -0.17 0.00 0.00 0.00 0.02 0.18 -0.25 0.00 14 1 -0.12 0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 15 1 0.11 -0.17 0.00 0.00 0.00 -0.02 -0.18 0.25 0.00 16 1 -0.16 0.16 0.00 0.00 0.00 0.04 0.31 -0.52 0.00 25 26 27 B A B Frequencies -- 1481.0244 1529.8734 1616.3338 Red. masses -- 1.2592 1.5228 1.2042 Frc consts -- 1.6273 2.0999 1.8536 IR Inten -- 1.9746 0.0000 4.3083 Raman Activ -- 0.0000 11.6138 0.0000 Depolar (P) -- 0.7500 0.5147 0.7500 Depolar (U) -- 0.8571 0.6796 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 0.06 0.13 0.00 0.02 -0.01 0.00 2 6 -0.04 -0.04 0.00 -0.06 -0.13 0.00 0.02 -0.01 0.00 3 6 -0.05 0.00 0.00 0.00 0.04 0.00 -0.05 0.07 0.00 4 6 0.08 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 5 6 0.08 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 6 6 -0.05 0.00 0.00 0.00 -0.04 0.00 -0.05 0.07 0.00 7 1 0.08 0.18 0.01 -0.26 -0.39 -0.01 -0.04 -0.04 0.02 8 1 0.08 0.17 -0.01 -0.26 -0.39 0.01 -0.04 -0.04 -0.02 9 1 0.08 0.17 0.01 0.26 0.39 0.01 -0.04 -0.04 0.02 10 1 0.08 0.18 -0.01 0.26 0.39 -0.01 -0.04 -0.04 -0.02 11 1 -0.28 0.51 0.00 -0.03 0.11 0.00 0.07 -0.20 0.00 12 1 0.05 -0.01 0.00 0.13 -0.03 0.00 0.50 -0.07 0.00 13 1 0.16 -0.22 0.00 0.03 -0.06 0.00 0.14 -0.41 0.00 14 1 0.05 -0.01 0.00 -0.13 0.03 0.00 0.50 -0.07 0.00 15 1 0.16 -0.22 0.00 -0.03 0.06 0.00 0.14 -0.41 0.00 16 1 -0.28 0.51 0.00 0.03 -0.11 0.00 0.07 -0.20 0.00 28 29 30 A B A Frequencies -- 1618.3396 1649.3543 1651.2657 Red. masses -- 1.1864 1.0926 1.0663 Frc consts -- 1.8307 1.7512 1.7131 IR Inten -- 0.0000 10.2308 0.0000 Raman Activ -- 38.3677 0.0000 10.1603 Depolar (P) -- 0.6408 0.7500 0.7141 Depolar (U) -- 0.7811 0.8571 0.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.05 -0.03 0.00 0.03 -0.02 0.00 2 6 -0.04 0.01 0.00 0.05 -0.03 0.00 -0.03 0.02 0.00 3 6 0.04 -0.06 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 4 6 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 5 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.04 0.06 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 -0.18 0.01 0.14 -0.33 0.21 0.31 -0.29 0.22 0.28 8 1 -0.18 0.01 -0.14 -0.33 0.21 -0.31 -0.29 0.22 -0.28 9 1 0.18 -0.01 -0.14 -0.33 0.21 0.31 0.29 -0.22 -0.28 10 1 0.18 -0.01 0.14 -0.33 0.21 -0.31 0.29 -0.22 0.28 11 1 -0.07 0.21 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 12 1 -0.44 0.06 0.00 -0.05 0.00 0.00 0.20 -0.02 0.00 13 1 -0.12 0.36 0.00 -0.01 0.05 0.00 0.06 -0.19 0.00 14 1 0.44 -0.06 0.00 -0.05 0.00 0.00 -0.20 0.02 0.00 15 1 0.12 -0.36 0.00 -0.01 0.05 0.00 -0.06 0.19 0.00 16 1 0.07 -0.21 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 31 32 33 B A A Frequencies -- 1856.4087 1861.2678 3186.9595 Red. masses -- 3.7127 3.9236 1.0574 Frc consts -- 7.5385 8.0085 6.3277 IR Inten -- 26.6629 0.0000 0.0000 Raman Activ -- 0.0000 29.5336 174.7287 Depolar (P) -- 0.7500 0.1228 0.1309 Depolar (U) -- 0.8571 0.2188 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 0.00 0.04 -0.02 0.00 2 6 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.04 0.02 0.00 3 6 -0.18 0.18 0.00 0.19 -0.19 0.00 0.00 0.00 0.00 4 6 0.18 -0.15 0.00 -0.19 0.15 0.00 0.00 0.00 0.00 5 6 0.18 -0.15 0.00 0.19 -0.15 0.00 0.00 0.00 0.00 6 6 -0.18 0.18 0.00 -0.19 0.19 0.00 0.00 0.00 0.00 7 1 0.02 -0.14 -0.05 0.01 -0.12 -0.03 -0.24 0.15 -0.41 8 1 0.02 -0.14 0.05 0.01 -0.12 0.03 -0.24 0.15 0.41 9 1 0.02 -0.14 -0.05 -0.01 0.12 0.03 0.24 -0.15 0.41 10 1 0.02 -0.14 0.05 -0.01 0.12 -0.03 0.24 -0.15 -0.41 11 1 -0.02 -0.26 0.00 0.01 0.30 0.00 -0.05 -0.02 0.00 12 1 -0.31 -0.13 0.00 0.30 0.13 0.00 0.00 -0.01 0.00 13 1 0.02 0.39 0.00 -0.03 -0.37 0.00 0.02 0.01 0.00 14 1 -0.31 -0.13 0.00 -0.30 -0.13 0.00 0.00 0.01 0.00 15 1 0.02 0.39 0.00 0.03 0.37 0.00 -0.02 -0.01 0.00 16 1 -0.02 -0.26 0.00 -0.01 -0.30 0.00 0.05 0.02 0.00 34 35 36 B B A Frequencies -- 3193.7674 3205.6392 3229.9769 Red. masses -- 1.0579 1.1005 1.1033 Frc consts -- 6.3574 6.6630 6.7819 IR Inten -- 29.6890 0.0000 42.2136 Raman Activ -- 0.0002 134.7232 0.0000 Depolar (P) -- 0.7500 0.7500 0.7234 Depolar (U) -- 0.8571 0.8571 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 2 6 -0.04 0.02 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.24 -0.15 0.41 0.26 -0.16 0.40 0.26 -0.16 0.39 8 1 0.24 -0.15 -0.41 -0.25 0.16 0.39 -0.26 0.16 0.39 9 1 0.24 -0.15 0.41 -0.25 0.16 -0.39 0.26 -0.16 0.39 10 1 0.24 -0.15 -0.41 0.26 -0.16 -0.40 -0.26 0.16 0.39 11 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 B A B Frequencies -- 3304.1275 3304.4102 3328.6044 Red. masses -- 1.0802 1.0797 1.0730 Frc consts -- 6.9482 6.9459 7.0042 IR Inten -- 39.0786 0.0000 17.1273 Raman Activ -- 0.0000 107.1479 0.0000 Depolar (P) -- 0.7500 0.5855 0.7500 Depolar (U) -- 0.8571 0.7386 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.03 0.00 0.00 4 6 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.04 0.03 0.00 5 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 6 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.03 0.00 0.00 7 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 8 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 0.01 9 1 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 10 1 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.01 11 1 0.59 0.26 0.00 0.58 0.26 0.00 -0.24 -0.10 0.00 12 1 -0.03 -0.25 0.00 -0.03 -0.26 0.00 -0.06 -0.47 0.00 13 1 0.11 0.04 0.00 0.11 0.05 0.00 0.42 0.16 0.00 14 1 -0.03 -0.25 0.00 0.03 0.26 0.00 -0.06 -0.47 0.00 15 1 0.11 0.04 0.00 -0.11 -0.05 0.00 0.42 0.16 0.00 16 1 0.59 0.26 0.00 -0.58 -0.26 0.00 -0.24 -0.10 0.00 40 41 42 A B A Frequencies -- 3328.9610 3395.9266 3396.0299 Red. masses -- 1.0731 1.1134 1.1132 Frc consts -- 7.0068 7.5652 7.5640 IR Inten -- 0.0000 44.7766 0.0000 Raman Activ -- 286.9903 0.0000 107.0736 Depolar (P) -- 0.1241 0.7500 0.6709 Depolar (U) -- 0.2207 0.8571 0.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.04 -0.03 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 5 6 -0.04 0.03 0.00 0.04 0.05 0.00 0.04 0.05 0.00 6 6 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 9 1 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 10 1 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 11 1 0.24 0.11 0.00 -0.08 -0.03 0.00 0.08 0.04 0.00 12 1 0.06 0.46 0.00 -0.04 -0.45 0.00 0.04 0.45 0.00 13 1 -0.42 -0.16 0.00 -0.50 -0.18 0.00 0.50 0.18 0.00 14 1 -0.06 -0.46 0.00 -0.04 -0.45 0.00 -0.04 -0.45 0.00 15 1 0.42 0.16 0.00 -0.50 -0.18 0.00 -0.50 -0.18 0.00 16 1 -0.24 -0.11 0.00 -0.08 -0.03 0.00 -0.08 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 158.844551076.544521213.50674 X 0.05212 0.99864 0.00000 Y 0.99864 -0.05212 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.54527 0.08046 0.07137 Rotational constants (GHZ): 11.36168 1.67642 1.48721 Zero-point vibrational energy 402373.6 (Joules/Mol) 96.16959 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.35 219.69 244.40 290.07 421.54 (Kelvin) 817.26 883.84 904.17 904.29 1262.82 1378.00 1378.60 1534.05 1588.13 1597.14 1656.75 1678.21 1718.51 1725.15 1806.86 1957.92 2083.24 2108.63 2130.51 2130.86 2201.14 2325.54 2328.43 2373.05 2375.80 2670.95 2677.95 4585.32 4595.11 4612.19 4647.21 4753.90 4754.30 4789.11 4789.63 4885.98 4886.12 Zero-point correction= 0.153256 (Hartree/Particle) Thermal correction to Energy= 0.160075 Thermal correction to Enthalpy= 0.161019 Thermal correction to Gibbs Free Energy= 0.123131 Sum of electronic and zero-point Energies= -231.535815 Sum of electronic and thermal Energies= -231.528996 Sum of electronic and thermal Enthalpies= -231.528052 Sum of electronic and thermal Free Energies= -231.565940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.448 23.317 79.742 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.454 Vibrational 98.671 17.355 15.159 Vibration 1 0.600 1.962 3.870 Vibration 2 0.619 1.900 2.638 Vibration 3 0.625 1.880 2.437 Vibration 4 0.638 1.838 2.118 Vibration 5 0.688 1.687 1.457 Vibration 6 0.924 1.100 0.508 Vibration 7 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.231151D-56 -56.636104 -130.409449 Total V=0 0.718810D+14 13.856614 31.906033 Vib (Bot) 0.969971D-69 -69.013241 -158.908860 Vib (Bot) 1 0.254628D+01 0.405906 0.934633 Vib (Bot) 2 0.132691D+01 0.122841 0.282852 Vib (Bot) 3 0.118641D+01 0.074236 0.170935 Vib (Bot) 4 0.988395D+00 -0.005070 -0.011673 Vib (Bot) 5 0.651646D+00 -0.185988 -0.428254 Vib (Bot) 6 0.271475D+00 -0.566270 -1.303886 Vib (Bot) 7 0.239491D+00 -0.620711 -1.429240 Vib (V=0) 0.301632D+02 1.479477 3.406622 Vib (V=0) 1 0.309491D+01 0.490647 1.129757 Vib (V=0) 2 0.191799D+01 0.282846 0.651276 Vib (V=0) 3 0.178747D+01 0.252239 0.580801 Vib (V=0) 4 0.160767D+01 0.206196 0.474783 Vib (V=0) 5 0.132137D+01 0.121023 0.278666 Vib (V=0) 6 0.106895D+01 0.028955 0.066672 Vib (V=0) 7 0.105440D+01 0.023004 0.052969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.815342D+05 4.911340 11.308777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010537 -0.000012238 -0.000006606 2 6 0.000010537 -0.000012238 0.000006606 3 6 -0.000004624 0.000011980 0.000007243 4 6 0.000000141 -0.000000738 0.000001647 5 6 -0.000000141 -0.000000738 -0.000001647 6 6 0.000004624 0.000011980 -0.000007243 7 1 -0.000000022 0.000000926 -0.000000550 8 1 -0.000001007 -0.000001925 0.000001094 9 1 0.000001007 -0.000001925 -0.000001094 10 1 0.000000022 0.000000926 0.000000550 11 1 0.000000998 0.000001378 0.000005279 12 1 0.000001258 -0.000002788 -0.000002937 13 1 0.000004431 0.000003406 -0.000003461 14 1 -0.000001258 -0.000002788 0.000002937 15 1 -0.000004431 0.000003406 0.000003461 16 1 -0.000000998 0.000001378 -0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012238 RMS 0.000005099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015031 RMS 0.000004483 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00187 0.00251 0.00545 0.02418 0.02443 Eigenvalues --- 0.03560 0.03585 0.04426 0.05001 0.05152 Eigenvalues --- 0.05250 0.05290 0.05296 0.09432 0.09708 Eigenvalues --- 0.12799 0.12801 0.13051 0.13726 0.13934 Eigenvalues --- 0.16158 0.16364 0.17010 0.20360 0.21753 Eigenvalues --- 0.25552 0.26612 0.30683 0.34963 0.35917 Eigenvalues --- 0.36135 0.37417 0.37625 0.37969 0.38843 Eigenvalues --- 0.38954 0.39805 0.39831 0.40790 0.40937 Eigenvalues --- 0.73943 0.740021000.000001000.000001000.00000 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 Angle between quadratic step and forces= 69.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044698 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90028 0.00002 0.00000 0.00005 0.00005 2.90033 R2 2.86122 0.00000 0.00000 0.00000 0.00000 2.86122 R3 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R4 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R5 2.86122 0.00000 0.00000 0.00000 0.00000 2.86122 R6 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R7 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R8 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R9 2.03482 0.00001 0.00000 0.00001 0.00001 2.03483 R10 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R11 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R12 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R13 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R14 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R15 2.03482 0.00001 0.00000 0.00001 0.00001 2.03483 A1 2.00335 0.00001 0.00000 0.00004 0.00004 2.00339 A2 1.90658 0.00000 0.00000 0.00002 0.00002 1.90660 A3 1.90664 0.00000 0.00000 -0.00004 -0.00004 1.90660 A4 1.89003 0.00000 0.00000 0.00004 0.00004 1.89007 A5 1.89012 -0.00001 0.00000 -0.00005 -0.00005 1.89007 A6 1.86194 0.00000 0.00000 -0.00001 -0.00001 1.86193 A7 2.00335 0.00001 0.00000 0.00004 0.00004 2.00339 A8 1.90664 0.00000 0.00000 -0.00004 -0.00004 1.90660 A9 1.90658 0.00000 0.00000 0.00002 0.00002 1.90660 A10 1.89012 -0.00001 0.00000 -0.00005 -0.00005 1.89007 A11 1.89003 0.00000 0.00000 0.00004 0.00004 1.89007 A12 1.86194 0.00000 0.00000 -0.00001 -0.00001 1.86193 A13 2.21845 0.00000 0.00000 -0.00001 -0.00001 2.21844 A14 1.99186 0.00000 0.00000 0.00000 0.00000 1.99186 A15 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A16 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A17 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A18 2.02385 -0.00001 0.00000 -0.00004 -0.00004 2.02381 A19 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A20 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A21 2.02385 -0.00001 0.00000 -0.00004 -0.00004 2.02381 A22 2.21845 0.00000 0.00000 -0.00001 -0.00001 2.21844 A23 1.99186 0.00000 0.00000 0.00000 0.00000 1.99186 A24 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 D1 3.14084 0.00001 0.00000 0.00075 0.00075 3.14159 D2 -1.01601 0.00001 0.00000 0.00068 0.00068 -1.01533 D3 1.01467 0.00000 0.00000 0.00066 0.00066 1.01533 D4 1.01467 0.00000 0.00000 0.00066 0.00066 1.01533 D5 3.14100 0.00000 0.00000 0.00059 0.00059 3.14159 D6 -1.11150 0.00000 0.00000 0.00056 0.00056 -1.11094 D7 -1.01601 0.00001 0.00000 0.00068 0.00068 -1.01533 D8 1.11033 0.00000 0.00000 0.00062 0.00062 1.11094 D9 3.14100 0.00000 0.00000 0.00059 0.00059 3.14159 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D12 2.13524 0.00000 0.00000 -0.00002 -0.00002 2.13522 D13 -1.00639 0.00000 0.00000 0.00002 0.00002 -1.00637 D14 -2.13519 0.00000 0.00000 -0.00003 -0.00003 -2.13522 D15 1.00637 0.00000 0.00000 0.00000 0.00000 1.00637 D16 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D17 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D18 -2.13519 0.00000 0.00000 -0.00003 -0.00003 -2.13522 D19 1.00637 0.00000 0.00000 0.00000 0.00000 1.00637 D20 2.13524 0.00000 0.00000 -0.00002 -0.00002 2.13522 D21 -1.00639 0.00000 0.00000 0.00002 0.00002 -1.00637 D22 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D23 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D24 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D26 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D29 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.277246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0725 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2389 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2423 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2908 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2959 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6814 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7836 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.2423 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.2389 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.2959 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.2908 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6814 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1076 -DE/DX = 0.0 ! ! A14 A(2,3,11) 114.1253 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.7671 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1358 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.9063 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.9579 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.1358 -DE/DX = 0.0 ! ! A20 A(6,5,15) 122.9063 -DE/DX = 0.0 ! ! A21 A(14,5,15) 115.9579 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1076 -DE/DX = 0.0 ! ! A23 A(1,6,16) 114.1253 -DE/DX = 0.0 ! ! A24 A(5,6,16) 118.7671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9569 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.2131 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 58.1362 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.1362 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 179.9662 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -63.6845 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -58.2131 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 63.6169 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 179.9662 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0056 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 180.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 122.3403 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -57.6617 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -122.3374 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 57.6606 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0056 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 180.0036 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -122.3374 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 57.6606 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 122.3403 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -57.6617 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -180.0036 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.004 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.0015 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.9981 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -180.0036 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.0015 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -0.004 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -180.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0699220654,0.2205116266,0.0058110064|C,0.0699220657,0.22051162 66,1.5341889936|C,1.4966741775,0.2199950095,2.0409901327|C,2.596545011 6,0.2196615358,1.3175025636|C,-2.5965450113,0.2196615354,0.2224974364| C,-1.4966741772,0.2199950093,-0.5009901327|H,0.4365237507,-0.651122603 8,-0.4001132006|H,0.4359962045,1.0924479216,-0.4001273914|H,-0.4359962 044,1.0924479215,1.9401273915|H,-0.4365237503,-0.6511226039,1.94011320 06|H,1.5824607859,0.2199375325,3.114346485|H,3.5651622217,0.219361326, 1.7800807599|H,2.5884886856,0.2196640961,0.2450257181|H,-3.5651622214, 0.2193613255,-0.2400807599|H,-2.5884886853,0.2196640958,1.2949742819|H 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Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:52:45 2009.