Entering Link 1 = C:\G03W\l1.exe PID= 856. 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 18-Mar-2010 ****************************************** %chk=C:\g03W\Scratch\cope_chair_trans_frozen_coord_set_part_2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; --------------------------------------------------- cope chair transition state frozen coord set part 2 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 1 B8 4 A7 6 D6 0 C 1 B9 4 A8 6 D7 0 H 10 B10 1 A9 4 D8 0 C 10 B11 1 A10 4 D9 0 H 12 B12 10 A11 1 D10 0 C 12 B13 10 A12 1 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07289 B2 1.07424 B3 1.38126 B4 1.07599 B5 1.38138 B6 1.07424 B7 1.0729 B8 2.59732 B9 2.2 B10 1.0729 B11 1.38124 B12 1.07596 B13 1.38139 B14 1.07425 B15 1.07292 A1 115.0017 A2 119.77189 A3 118.10411 A4 121.96926 A5 120.03435 A6 119.75781 A7 123.71264 A8 99.63231 A9 93.89895 A10 99.63869 A11 118.10541 A12 121.96831 A13 120.03182 A14 119.75136 D1 154.56173 D2 -167.6784 D3 28.00677 D4 178.73007 D5 -28.02328 D6 -71.11246 D7 -72.1811 D8 -66.06502 D9 55.02103 D10 92.14735 D11 -72.17436 D12 178.74215 D13 -28.04331 The following ModRedundant input section has been read: B 1 10 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.5973 estimate D2E/DX2 ! ! R5 R(1,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,11) 2.5124 estimate D2E/DX2 ! ! R7 R(1,12) 2.7866 estimate D2E/DX2 ! ! R8 R(2,10) 2.5127 estimate D2E/DX2 ! ! R9 R(2,12) 2.8444 estimate D2E/DX2 ! ! R10 R(3,10) 2.5974 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3814 estimate D2E/DX2 ! ! R13 R(4,10) 2.7865 estimate D2E/DX2 ! ! R14 R(4,11) 2.8439 estimate D2E/DX2 ! ! R15 R(4,14) 2.7868 estimate D2E/DX2 ! ! R16 R(4,16) 2.8448 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,12) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5979 estimate D2E/DX2 ! ! R22 R(6,16) 2.5128 estimate D2E/DX2 ! ! R23 R(7,14) 2.5977 estimate D2E/DX2 ! ! R24 R(8,12) 2.8448 estimate D2E/DX2 ! ! R25 R(8,14) 2.5127 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3812 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3814 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0017 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7719 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0357 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1041 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9693 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1008 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0343 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.7578 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0042 estimate D2E/DX2 ! ! A10 A(9,10,11) 115.0053 estimate D2E/DX2 ! ! A11 A(9,10,12) 120.0424 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7669 estimate D2E/DX2 ! ! A13 A(10,12,13) 118.1054 estimate D2E/DX2 ! ! A14 A(10,12,14) 121.9683 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1021 estimate D2E/DX2 ! ! A16 A(12,14,15) 120.0318 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.7514 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0004 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.6784 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.0068 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.4012 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -178.716 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 178.7301 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -28.0233 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 14.4148 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 167.6614 estimate D2E/DX2 ! ! D9 D(9,10,12,13) -14.3905 estimate D2E/DX2 ! ! D10 D(9,10,12,14) -178.7122 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -167.6816 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 27.9967 estimate D2E/DX2 ! ! D13 D(10,12,14,15) 178.7421 estimate D2E/DX2 ! ! D14 D(10,12,14,16) -28.0433 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 14.4199 estimate D2E/DX2 ! ! D16 D(13,12,14,16) 167.6345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072887 3 1 0 0.973583 0.000000 -0.454024 4 6 0 -1.082709 -0.514994 -0.685863 5 1 0 -0.977233 -0.689110 -1.742416 6 6 0 -2.356320 -0.511431 -0.150961 7 1 0 -3.179611 -0.901679 -0.720078 8 1 0 -2.486885 -0.540100 0.913581 9 1 0 0.367236 2.536930 0.418592 10 6 0 -0.456396 2.146890 -0.150218 11 1 0 -0.325970 2.174887 -1.214790 12 6 0 -1.729721 2.150636 0.384987 13 1 0 -1.834977 2.325080 1.441485 14 6 0 -2.812734 1.635501 -0.300536 15 1 0 -3.786247 1.636058 0.153645 16 1 0 -2.812931 1.635973 -1.373452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072887 0.000000 3 H 1.074245 1.810890 0.000000 4 C 1.381262 2.128539 2.132441 0.000000 5 H 2.113261 3.058723 2.437316 1.075985 0.000000 6 C 2.415904 2.703999 3.382552 1.381383 2.113333 7 H 3.382523 3.760010 4.258266 2.132532 2.437381 8 H 2.703874 2.549839 3.759905 2.128512 3.058687 9 H 2.597324 2.645558 2.750478 3.554771 4.109122 10 C 2.200000 2.512652 2.597359 2.786541 3.293821 11 H 2.512390 3.173303 2.645323 2.843919 2.984127 12 C 2.786644 2.844359 3.554860 2.944645 3.627154 13 H 3.294088 2.984795 4.109375 3.627333 4.467470 14 C 3.267516 3.531660 4.127302 2.786771 3.294222 15 H 4.127464 4.225796 5.069707 3.555407 4.109989 16 H 3.532047 4.071064 4.226043 2.844839 2.985286 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072902 1.810926 0.000000 9 H 4.127305 5.069588 4.226006 0.000000 10 C 3.267473 4.127276 3.531921 1.074265 0.000000 11 H 3.531339 4.225312 4.070708 1.810952 1.072897 12 C 2.786839 3.555275 2.844779 2.132506 1.381237 13 H 3.294462 4.110033 2.985452 2.437403 2.113234 14 C 2.200000 2.597671 2.512667 3.382592 2.415873 15 H 2.597919 2.751637 2.646036 4.258308 3.382482 16 H 2.512831 2.645945 3.173660 3.759867 2.703810 11 12 13 14 15 11 H 0.000000 12 C 2.128472 0.000000 13 H 3.058670 1.075963 0.000000 14 C 2.703848 1.381385 2.113330 0.000000 15 H 3.759850 2.132512 2.437362 1.074247 0.000000 16 H 2.549623 2.128457 3.058616 1.072916 1.810903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070557 -1.207714 -0.253835 2 1 0 0.895337 -1.274654 -1.310198 3 1 0 1.358302 -2.128928 0.217938 4 6 0 1.440391 0.000158 0.304872 5 1 0 1.803561 0.000096 1.317715 6 6 0 1.070186 1.208190 -0.253541 7 1 0 1.357878 2.129338 0.218387 8 1 0 0.895260 1.275186 -1.309965 9 1 0 -1.357436 -2.129478 -0.217830 10 6 0 -1.070069 -1.208060 0.253823 11 1 0 -0.894522 -1.274777 1.310157 12 6 0 -1.440437 -0.000365 -0.304850 13 1 0 -1.803866 -0.000583 -1.317577 14 6 0 -1.070590 1.207813 0.253490 15 1 0 -1.358881 2.128830 -0.218339 16 1 0 -0.895862 1.274845 1.309958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619959 3.6637552 2.3301149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7221542594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185290 A.U. after 11 cycles Convg = 0.4318D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51244 -0.50424 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16893 0.28181 0.28802 0.31317 Alpha virt. eigenvalues -- 0.31970 0.32720 0.32983 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38751 0.41747 0.53951 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58629 0.87533 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98207 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07223 1.08351 1.11643 1.13239 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30015 1.30330 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38113 1.40394 1.41090 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51055 1.60782 1.64800 1.65627 Alpha virt. eigenvalues -- 1.75797 1.86357 1.97256 2.23382 2.26202 Alpha virt. eigenvalues -- 2.66243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304211 0.397111 0.389710 0.441370 -0.040901 -0.106033 2 H 0.397111 0.469675 -0.023618 -0.051658 0.002195 0.000586 3 H 0.389710 -0.023618 0.470940 -0.046114 -0.002139 0.003065 4 C 0.441370 -0.051658 -0.046114 5.272788 0.405889 0.441218 5 H -0.040901 0.002195 -0.002139 0.405889 0.464211 -0.040893 6 C -0.106033 0.000586 0.003065 0.441218 -0.040893 5.304052 7 H 0.003065 -0.000016 -0.000058 -0.046104 -0.002139 0.389708 8 H 0.000588 0.001813 -0.000016 -0.051679 0.002195 0.397101 9 H -0.006578 -0.000246 -0.000047 0.000512 -0.000007 0.000124 10 C 0.096274 -0.011850 -0.006579 -0.036306 0.000131 -0.016856 11 H -0.011863 0.000524 -0.000246 -0.003751 0.000266 0.000323 12 C -0.036290 -0.003745 0.000512 -0.038448 0.000026 -0.036276 13 H 0.000130 0.000266 -0.000007 0.000026 0.000003 0.000133 14 C -0.016855 0.000322 0.000124 -0.036282 0.000132 0.096524 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006575 16 H 0.000322 0.000002 -0.000005 -0.003742 0.000265 -0.011852 7 8 9 10 11 12 1 C 0.003065 0.000588 -0.006578 0.096274 -0.011863 -0.036290 2 H -0.000016 0.001813 -0.000246 -0.011850 0.000524 -0.003745 3 H -0.000058 -0.000016 -0.000047 -0.006579 -0.000246 0.000512 4 C -0.046104 -0.051679 0.000512 -0.036306 -0.003751 -0.038448 5 H -0.002139 0.002195 -0.000007 0.000131 0.000266 0.000026 6 C 0.389708 0.397101 0.000124 -0.016856 0.000323 -0.036276 7 H 0.470945 -0.023616 0.000000 0.000124 -0.000005 0.000512 8 H -0.023616 0.469721 -0.000005 0.000322 0.000002 -0.003740 9 H 0.000000 -0.000005 0.470916 0.389712 -0.023612 -0.046103 10 C 0.000124 0.000322 0.389712 5.304215 0.397119 0.441363 11 H -0.000005 0.000002 -0.023612 0.397119 0.469687 -0.051675 12 C 0.000512 -0.003740 -0.046103 0.441363 -0.051675 5.272801 13 H -0.000007 0.000265 -0.002138 -0.040901 0.002195 0.405888 14 C -0.006579 -0.011853 0.003064 -0.106038 0.000588 0.441212 15 H -0.000046 -0.000245 -0.000058 0.003066 -0.000016 -0.046106 16 H -0.000245 0.000523 -0.000016 0.000586 0.001814 -0.051692 13 14 15 16 1 C 0.000130 -0.016855 0.000124 0.000322 2 H 0.000266 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036282 0.000512 -0.003742 5 H 0.000003 0.000132 -0.000007 0.000265 6 C 0.000133 0.096524 -0.006575 -0.011852 7 H -0.000007 -0.006579 -0.000046 -0.000245 8 H 0.000265 -0.011853 -0.000245 0.000523 9 H -0.002138 0.003064 -0.000058 -0.000016 10 C -0.040901 -0.106038 0.003066 0.000586 11 H 0.002195 0.000588 -0.000016 0.001814 12 C 0.405888 0.441212 -0.046106 -0.051692 13 H 0.464204 -0.040889 -0.002140 0.002196 14 C -0.040889 5.304073 0.389709 0.397103 15 H -0.002140 0.389709 0.470968 -0.023622 16 H 0.002196 0.397103 -0.023622 0.469761 Mulliken atomic charges: 1 1 C -0.414383 2 H 0.218646 3 H 0.214478 4 C -0.248232 5 H 0.210772 6 C -0.414349 7 H 0.214463 8 H 0.218624 9 H 0.214482 10 C -0.414382 11 H 0.218648 12 C -0.248238 13 H 0.210776 14 C -0.414353 15 H 0.214444 16 H 0.218603 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018741 2 H 0.000000 3 H 0.000000 4 C -0.037460 5 H 0.000000 6 C 0.018738 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018748 11 H 0.000000 12 C -0.037461 13 H 0.000000 14 C 0.018694 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9752 YY= -35.6221 ZZ= -36.6089 XY= -0.0022 XZ= 1.9059 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2398 YY= 3.1133 ZZ= 2.1265 XY= -0.0022 XZ= 1.9059 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -0.0060 ZZZ= 0.0001 XYY= -0.0003 XXY= 0.0060 XXZ= -0.0015 XZZ= 0.0007 YZZ= -0.0004 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9123 YYYY= -307.7397 ZZZZ= -87.0891 XXXY= -0.0162 XXXZ= 13.5721 YYYX= -0.0047 YYYZ= 0.0041 ZZZX= 2.5957 ZZZY= 0.0013 XXYY= -116.4087 XXZZ= -78.7512 YYZZ= -68.7604 XXYZ= 0.0024 YYXZ= 4.1307 ZZXY= -0.0020 N-N= 2.277221542594D+02 E-N=-9.937172367998D+02 KE= 2.311160176872D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335398 0.010976050 -0.000798970 2 1 -0.000003152 0.000004982 0.000013001 3 1 0.000009190 -0.000003041 0.000000548 4 6 -0.000040004 0.000020360 0.000017678 5 1 0.000004130 -0.000003214 -0.000001211 6 6 -0.002306412 0.011056847 -0.000773243 7 1 -0.000010291 0.000002303 -0.000000797 8 1 -0.000016471 0.000002258 0.000004239 9 1 -0.000012206 0.000009550 -0.000009118 10 6 0.002363226 -0.010992754 0.000778725 11 1 0.000009248 0.000010346 -0.000003424 12 6 -0.000030822 -0.000035728 -0.000008057 13 1 0.000002084 -0.000000983 0.000019779 14 6 0.002384392 -0.010992062 0.000756608 15 1 -0.000004847 -0.000023710 0.000003527 16 1 -0.000012668 -0.000031203 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.011056847 RMS 0.003255958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003360532 RMS 0.001071142 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000042 0.000419 -0.000006 2 1 0 0.000078 0.000051 1.073038 3 1 0 0.973750 0.000037 -0.454194 4 6 0 -1.082767 -0.514921 -0.685898 5 1 0 -0.977285 -0.689089 -1.742441 6 6 0 -2.356422 -0.511460 -0.150952 7 1 0 -3.179676 -0.901778 -0.720011 8 1 0 -2.486995 -0.540105 0.913600 9 1 0 0.367381 2.536961 0.418781 10 6 0 -0.456186 2.146525 -0.150196 11 1 0 -0.325860 2.174877 -1.214929 12 6 0 -1.729748 2.150544 0.385017 13 1 0 -1.835018 2.325039 1.441505 14 6 0 -2.812838 1.635485 -0.300558 15 1 0 -3.786339 1.636123 0.153568 16 1 0 -2.813030 1.635932 -1.373484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073044 0.000000 3 H 1.074428 1.811208 0.000000 4 C 1.381484 2.128757 2.132635 0.000000 5 H 2.113450 3.058934 2.437420 1.075985 0.000000 6 C 2.416139 2.704236 3.382844 1.381440 2.113387 7 H 3.382746 3.760207 4.258507 2.132569 2.437443 8 H 2.704107 2.550043 3.760235 2.128587 3.058754 9 H 2.596991 2.645539 2.750591 3.554888 4.109308 10 C 2.199197 2.512336 2.597026 2.786193 3.293553 11 H 2.512074 3.173468 2.645304 2.843905 2.984112 12 C 2.786297 2.844344 3.554977 2.944511 3.627092 13 H 3.293820 2.984781 4.109560 3.627271 4.467458 14 C 3.267424 3.531842 4.127535 2.786732 3.294226 15 H 4.127443 4.226004 5.069970 3.555417 4.110017 16 H 3.531956 4.071260 4.226222 2.844776 2.985266 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.072913 1.810883 0.000000 9 H 4.127538 5.069851 4.226185 0.000000 10 C 3.267381 4.127255 3.531830 1.074448 0.000000 11 H 3.531520 4.225520 4.070905 1.811270 1.073054 12 C 2.786800 3.555285 2.844717 2.132700 1.381459 13 H 3.294466 4.110061 2.985432 2.437507 2.113423 14 C 2.200016 2.597733 2.512676 3.382883 2.416108 15 H 2.597981 2.751748 2.646112 4.258549 3.382706 16 H 2.512841 2.646021 3.173671 3.760197 2.704043 11 12 13 14 15 11 H 0.000000 12 C 2.128690 0.000000 13 H 3.058880 1.075963 0.000000 14 C 2.704085 1.381442 2.113385 0.000000 15 H 3.760047 2.132549 2.437424 1.074213 0.000000 16 H 2.549827 2.128533 3.058682 1.072927 1.810861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070152 -1.207847 -0.253807 2 1 0 0.895218 -1.274754 -1.310380 3 1 0 1.358343 -2.129092 0.218049 4 6 0 1.440328 0.000198 0.304847 5 1 0 1.803597 0.000140 1.317655 6 6 0 1.070177 1.208292 -0.253610 7 1 0 1.357957 2.129415 0.218236 8 1 0 0.895173 1.275289 -1.310031 9 1 0 -1.357474 -2.129643 -0.217941 10 6 0 -1.069663 -1.208194 0.253796 11 1 0 -0.894401 -1.274878 1.310338 12 6 0 -1.440374 -0.000327 -0.304825 13 1 0 -1.803902 -0.000541 -1.317517 14 6 0 -1.070582 1.207913 0.253558 15 1 0 -1.358963 2.128906 -0.218188 16 1 0 -0.895776 1.274948 1.310024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612632 3.6644022 2.3302087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7174492277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201941 A.U. after 8 cycles Convg = 0.9860D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002330133 0.011003278 -0.000796882 2 1 0.000012039 0.000001277 -0.000103667 3 1 -0.000106131 0.000007503 0.000071882 4 6 -0.000116836 0.000031491 0.000112427 5 1 0.000005484 0.000000582 0.000001317 6 6 -0.002116544 0.010970206 -0.000799438 7 1 -0.000028764 0.000002493 -0.000023559 8 1 -0.000012601 0.000018311 -0.000005274 9 1 -0.000103260 -0.000045785 -0.000093632 10 6 0.002379419 -0.011015329 0.000778108 11 1 0.000007247 0.000016952 0.000114020 12 6 -0.000083997 -0.000075125 -0.000111156 13 1 0.000005184 -0.000003814 0.000017531 14 6 0.002516814 -0.010835462 0.000803405 15 1 -0.000024216 -0.000032100 0.000023872 16 1 -0.000003705 -0.000044479 0.000011048 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015329 RMS 0.003242664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310906 RMS 0.001056583 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018709 RMS(Int)= 0.00051373 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000103 0.000016 0.000022 2 1 0 0.000099 0.000041 1.072919 3 1 0 0.973675 -0.000065 -0.453947 4 6 0 -1.082682 -0.514902 -0.685892 5 1 0 -0.977193 -0.689069 -1.742435 6 6 0 -2.356530 -0.511066 -0.150983 7 1 0 -3.179756 -0.901710 -0.720268 8 1 0 -2.486994 -0.540090 0.913720 9 1 0 0.367301 2.537029 0.418525 10 6 0 -0.456294 2.146919 -0.150227 11 1 0 -0.325859 2.174891 -1.214809 12 6 0 -1.729662 2.150563 0.385022 13 1 0 -1.834926 2.325059 1.441510 14 6 0 -2.812776 1.635081 -0.300530 15 1 0 -3.786414 1.636021 0.153815 16 1 0 -2.813009 1.635923 -1.373603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072897 0.000000 3 H 1.074211 1.810847 0.000000 4 C 1.381319 2.128614 2.132477 0.000000 5 H 2.113315 3.058789 2.437378 1.075985 0.000000 6 C 2.416139 2.704231 3.382776 1.381605 2.113522 7 H 3.382814 3.760339 4.258506 2.132726 2.437484 8 H 2.704110 2.550043 3.760103 2.128729 3.058898 9 H 2.597386 2.645634 2.750589 3.554781 4.109150 10 C 2.200015 2.512661 2.597421 2.786502 3.293826 11 H 2.512399 3.173314 2.645399 2.843857 2.984107 12 C 2.786605 2.844297 3.554870 2.944511 3.627092 13 H 3.294093 2.984776 4.109403 3.627271 4.467458 14 C 3.267424 3.531570 4.127281 2.786424 3.293953 15 H 4.127697 4.225975 5.069970 3.555523 4.110174 16 H 3.532228 4.071260 4.226251 2.844824 2.985271 6 7 8 9 10 6 C 0.000000 7 H 1.074425 0.000000 8 H 1.073060 1.811244 0.000000 9 H 4.127285 5.069851 4.226214 0.000000 10 C 3.267381 4.127509 3.532102 1.074232 0.000000 11 H 3.531248 4.225491 4.070905 1.810909 1.072907 12 C 2.786491 3.555391 2.844765 2.132542 1.381294 13 H 3.294193 4.110218 2.985437 2.437465 2.113288 14 C 2.199198 2.597338 2.512351 3.382815 2.416108 15 H 2.597586 2.751751 2.646018 4.258548 3.382773 16 H 2.512515 2.645927 3.173825 3.760065 2.704047 11 12 13 14 15 11 H 0.000000 12 C 2.128547 0.000000 13 H 3.058736 1.075963 0.000000 14 C 2.704081 1.381607 2.113520 0.000000 15 H 3.760179 2.132706 2.437466 1.074430 0.000000 16 H 2.549826 2.128675 3.058826 1.073073 1.811221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070549 -1.207815 -0.253903 2 1 0 0.895251 -1.274756 -1.310263 3 1 0 1.358384 -2.129004 0.217787 4 6 0 1.440328 0.000119 0.304847 5 1 0 1.803597 0.000054 1.317655 6 6 0 1.069780 1.208324 -0.253514 7 1 0 1.357916 2.129503 0.218498 8 1 0 0.895140 1.275287 -1.310147 9 1 0 -1.357515 -2.129554 -0.217679 10 6 0 -1.070061 -1.208162 0.253892 11 1 0 -0.894435 -1.274881 1.310222 12 6 0 -1.440374 -0.000405 -0.304825 13 1 0 -1.803902 -0.000627 -1.317517 14 6 0 -1.070184 1.207946 0.253462 15 1 0 -1.358922 2.128994 -0.218450 16 1 0 -0.895743 1.274946 1.310140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612633 3.6644022 2.3302088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7174507714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201998 A.U. after 8 cycles Convg = 0.3621D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002467821 0.010819340 -0.000845824 2 1 -0.000012110 0.000018252 0.000002665 3 1 0.000028555 0.000005380 -0.000019786 4 6 0.000013409 0.000059784 0.000120746 5 1 0.000001029 -0.000000387 0.000001032 6 6 -0.002322872 0.011079477 -0.000772550 7 1 0.000080762 0.000057673 0.000083807 8 1 -0.000014458 -0.000004290 -0.000113240 9 1 0.000006276 0.000009341 0.000013632 10 6 0.002173284 -0.010905993 0.000804989 11 1 0.000005385 -0.000005704 0.000006089 12 6 0.000046242 -0.000046866 -0.000102786 13 1 0.000000727 -0.000004771 0.000017248 14 6 0.002378933 -0.011019371 0.000754533 15 1 0.000110514 -0.000034334 -0.000067901 16 1 -0.000027856 -0.000027533 0.000117346 ------------------------------------------------------------------- Cartesian Forces: Max 0.011079477 RMS 0.003242546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003322168 RMS 0.001056504 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04177 -0.00018 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02608 Eigenvalues --- 0.02855 0.10577 0.12561 0.13774 0.14440 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32778 0.33018 Eigenvalues --- 0.33539 0.33758 0.33817 0.34933 0.35819 Eigenvalues --- 0.36474 0.36485 0.36643 0.43577 0.43869 Eigenvalues --- 0.45352 0.461541000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00094 -0.00701 -0.10946 0.21695 0.37489 R6 R7 R8 R9 R10 1 0.09940 0.15392 0.09946 -0.03248 0.21697 R11 R12 R13 R14 R15 1 -0.00003 0.10934 0.15391 -0.03251 -0.15300 R16 R17 R18 R19 R20 1 0.03260 0.00696 0.00077 -0.15299 -0.37457 R21 R22 R23 R24 R25 1 -0.21764 -0.09953 -0.21757 0.03259 -0.09954 R26 R27 R28 R29 R30 1 -0.00701 -0.00093 -0.10945 -0.00003 0.10935 R31 R32 A1 A2 A3 1 0.00697 0.00078 0.01646 0.04768 0.05005 A4 A5 A6 A7 A8 1 0.01143 -0.00041 -0.01111 -0.05021 -0.04769 A9 A10 A11 A12 A13 1 -0.01629 0.01642 0.05006 0.04765 0.01143 A14 A15 A16 A17 A18 1 -0.00042 -0.01111 -0.05025 -0.04772 -0.01634 D1 D2 D3 D4 D5 1 -0.11808 -0.11601 0.16270 0.16477 0.16402 D6 D7 D8 D9 D10 1 -0.11630 0.16271 -0.11761 0.16271 0.16479 D11 D12 D13 D14 D15 1 -0.11808 -0.11600 0.16396 -0.11630 0.16266 D16 1 -0.11760 RFO step: Lambda0=7.833912963D-10 Lambda=-7.49724045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01560582 RMS(Int)= 0.00039060 Iteration 2 RMS(Cart)= 0.00030169 RMS(Int)= 0.00027144 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00073 0.00000 -0.00025 -0.00024 2.02722 R2 2.03003 0.00064 0.00000 0.00079 0.00080 2.03082 R3 2.61021 0.00118 0.00000 0.00026 0.00017 2.61037 R4 4.90823 -0.00115 0.00000 -0.06840 -0.06842 4.83982 R5 4.15740 -0.00335 0.00000 -0.10044 -0.10053 4.05687 R6 4.74773 -0.00131 0.00000 -0.06354 -0.06369 4.68404 R7 5.26599 -0.00165 0.00000 -0.04281 -0.04289 5.22310 R8 4.74822 -0.00131 0.00000 -0.06363 -0.06378 4.68444 R9 5.37506 -0.00032 0.00000 -0.01811 -0.01781 5.35725 R10 4.90830 -0.00115 0.00000 -0.06845 -0.06846 4.83984 R11 2.03332 0.00000 0.00000 -0.00106 -0.00106 2.03225 R12 2.61044 0.00117 0.00000 -0.00026 -0.00035 2.61009 R13 5.26580 -0.00165 0.00000 -0.04277 -0.04285 5.22295 R14 5.37423 -0.00031 0.00000 -0.01795 -0.01766 5.35657 R15 5.26623 -0.00167 0.00000 -0.04280 -0.04288 5.22335 R16 5.37597 -0.00033 0.00000 -0.01835 -0.01805 5.35791 R17 2.03002 0.00065 0.00000 0.00086 0.00086 2.03089 R18 2.02749 0.00072 0.00000 -0.00019 -0.00018 2.02731 R19 5.26636 -0.00167 0.00000 -0.04283 -0.04291 5.22345 R20 4.15740 -0.00336 0.00000 -0.10052 -0.10060 4.05679 R21 4.90936 -0.00117 0.00000 -0.06886 -0.06887 4.84049 R22 4.74856 -0.00132 0.00000 -0.06449 -0.06464 4.68392 R23 4.90889 -0.00116 0.00000 -0.06869 -0.06871 4.84018 R24 5.37585 -0.00033 0.00000 -0.01832 -0.01802 5.35783 R25 4.74825 -0.00131 0.00000 -0.06440 -0.06455 4.68370 R26 2.03007 0.00062 0.00000 0.00077 0.00078 2.03085 R27 2.02748 0.00072 0.00000 -0.00026 -0.00026 2.02723 R28 2.61016 0.00121 0.00000 0.00027 0.00018 2.61034 R29 2.03328 0.00002 0.00000 -0.00105 -0.00105 2.03222 R30 2.61044 0.00118 0.00000 -0.00025 -0.00034 2.61010 R31 2.03003 0.00065 0.00000 0.00086 0.00087 2.03090 R32 2.02752 0.00072 0.00000 -0.00019 -0.00018 2.02733 A1 2.00716 0.00003 0.00000 -0.00308 -0.00355 2.00361 A2 2.09041 -0.00036 0.00000 -0.00805 -0.00865 2.08176 A3 2.09502 -0.00053 0.00000 -0.01168 -0.01210 2.08292 A4 2.06131 -0.00003 0.00000 0.00280 0.00259 2.06389 A5 2.12877 -0.00005 0.00000 -0.01651 -0.01704 2.11173 A6 2.06125 -0.00002 0.00000 0.00287 0.00266 2.06391 A7 2.09499 -0.00054 0.00000 -0.01167 -0.01208 2.08291 A8 2.09017 -0.00034 0.00000 -0.00794 -0.00854 2.08163 A9 2.00720 0.00002 0.00000 -0.00308 -0.00355 2.00365 A10 2.00722 0.00003 0.00000 -0.00309 -0.00356 2.00366 A11 2.09514 -0.00054 0.00000 -0.01171 -0.01213 2.08301 A12 2.09033 -0.00035 0.00000 -0.00803 -0.00863 2.08169 A13 2.06133 -0.00003 0.00000 0.00280 0.00259 2.06391 A14 2.12875 -0.00005 0.00000 -0.01651 -0.01704 2.11170 A15 2.06127 -0.00002 0.00000 0.00287 0.00266 2.06393 A16 2.09495 -0.00054 0.00000 -0.01166 -0.01207 2.08288 A17 2.09006 -0.00033 0.00000 -0.00791 -0.00850 2.08156 A18 2.00713 0.00002 0.00000 -0.00308 -0.00354 2.00359 D1 -2.92654 0.00104 0.00000 0.02119 0.02105 -2.90549 D2 0.48881 0.00146 0.00000 0.06619 0.06587 0.55468 D3 -0.25135 -0.00103 0.00000 -0.03486 -0.03468 -0.28603 D4 -3.11918 -0.00061 0.00000 0.01014 0.01015 -3.10904 D5 3.11943 0.00060 0.00000 -0.01041 -0.01041 3.10902 D6 -0.48910 -0.00147 0.00000 -0.06608 -0.06577 -0.55487 D7 0.25159 0.00103 0.00000 0.03460 0.03443 0.28601 D8 2.92624 -0.00104 0.00000 -0.02107 -0.02093 2.90531 D9 -0.25116 -0.00104 0.00000 -0.03493 -0.03475 -0.28591 D10 -3.11912 -0.00061 0.00000 0.01010 0.01010 -3.10902 D11 -2.92660 0.00103 0.00000 0.02119 0.02104 -2.90555 D12 0.48863 0.00147 0.00000 0.06621 0.06589 0.55453 D13 3.11964 0.00059 0.00000 -0.01050 -0.01050 3.10914 D14 -0.48945 -0.00146 0.00000 -0.06599 -0.06567 -0.55512 D15 0.25168 0.00103 0.00000 0.03454 0.03436 0.28604 D16 2.92577 -0.00103 0.00000 -0.02096 -0.02081 2.90496 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.051280 0.001800 NO RMS Displacement 0.015699 0.001200 NO Predicted change in Energy=-2.252947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011034 0.024660 -0.003613 2 1 0 -0.009473 0.006602 1.068992 3 1 0 0.963650 0.011004 -0.456065 4 6 0 -1.082102 -0.517752 -0.686789 5 1 0 -0.976130 -0.693874 -1.742386 6 6 0 -2.356035 -0.484295 -0.154170 7 1 0 -3.174885 -0.887184 -0.721747 8 1 0 -2.480823 -0.529980 0.910373 9 1 0 0.362566 2.522772 0.419705 10 6 0 -0.456588 2.119796 -0.147330 11 1 0 -0.332236 2.164929 -1.211904 12 6 0 -1.730404 2.153378 0.385910 13 1 0 -1.835910 2.329820 1.441484 14 6 0 -2.801654 1.610872 -0.296613 15 1 0 -3.776181 1.624727 0.156267 16 1 0 -2.803674 1.629165 -1.369274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072758 0.000000 3 H 1.074666 1.809084 0.000000 4 C 1.381350 2.123263 2.125539 0.000000 5 H 2.114482 3.054331 2.431917 1.075423 0.000000 6 C 2.404316 2.691367 3.369981 1.381198 2.114354 7 H 3.370034 3.745054 4.243206 2.125427 2.431788 8 H 2.691255 2.533900 3.744890 2.123086 3.054192 9 H 2.561120 2.625090 2.727132 3.543470 4.100434 10 C 2.146804 2.478899 2.561132 2.763864 3.275800 11 H 2.478686 3.156744 2.624882 2.834576 2.978047 12 C 2.763946 2.834934 3.543531 2.950578 3.633925 13 H 3.276010 2.978584 4.100626 3.634066 4.474257 14 C 3.223271 3.497833 4.094205 2.764079 3.276377 15 H 4.094156 4.199939 5.044309 3.543871 4.101351 16 H 3.498329 4.047890 4.200610 2.835286 2.979201 6 7 8 9 10 6 C 0.000000 7 H 1.074699 0.000000 8 H 1.072805 1.809180 0.000000 9 H 4.094213 5.044232 4.200585 0.000000 10 C 3.223234 4.094022 3.498224 1.074678 0.000000 11 H 3.497563 4.199559 4.047594 1.809129 1.072762 12 C 2.764131 3.543790 2.835242 2.125587 1.381332 13 H 3.276566 4.101407 2.979337 2.431987 2.114466 14 C 2.146763 2.561313 2.478507 3.370009 2.404292 15 H 2.561476 2.728034 2.624765 4.243244 3.370009 16 H 2.478623 2.624710 3.156411 3.744871 2.691223 11 12 13 14 15 11 H 0.000000 12 C 2.123208 0.000000 13 H 3.054291 1.075407 0.000000 14 C 2.691237 1.381205 2.114363 0.000000 15 H 3.744926 2.125421 2.431787 1.074708 0.000000 16 H 2.533735 2.123059 3.054153 1.072819 1.809162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042936 -1.201988 -0.254733 2 1 0 0.876913 -1.266601 -1.312595 3 1 0 1.347537 -2.121491 0.210711 4 6 0 1.445753 0.000158 0.293640 5 1 0 1.818972 -0.000036 1.302223 6 6 0 1.042704 1.202328 -0.254125 7 1 0 1.347093 2.121715 0.211766 8 1 0 0.876857 1.267299 -1.312039 9 1 0 -1.346854 -2.121931 -0.210610 10 6 0 -1.042542 -1.202262 0.254725 11 1 0 -0.876254 -1.266689 1.312560 12 6 0 -1.445792 -0.000271 -0.293624 13 1 0 -1.819212 -0.000598 -1.302117 14 6 0 -1.043036 1.202030 0.254086 15 1 0 -1.347867 2.121313 -0.211741 16 1 0 -0.877329 1.267046 1.312034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075296 3.7389148 2.3676612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9395051233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616931961 A.U. after 11 cycles Convg = 0.9389D-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 0.001575679 0.007349844 0.000005415 2 1 0.000275180 0.000794869 0.000434816 3 1 0.000554696 0.000814625 0.000570251 4 6 -0.000836511 0.004651554 -0.001154770 5 1 0.000111976 -0.000392637 -0.000304351 6 6 -0.004568368 0.005989144 -0.000257189 7 1 -0.000895563 0.000520048 0.000494803 8 1 -0.000642240 0.000589993 0.000342255 9 1 0.000894200 -0.000495511 -0.000482980 10 6 0.004481397 -0.006052169 0.000367111 11 1 0.000636629 -0.000585022 -0.000372090 12 6 0.001018568 -0.004613096 0.001173853 13 1 -0.000098540 0.000391213 0.000317597 14 6 -0.001686970 -0.007312062 -0.000156298 15 1 -0.000527803 -0.000841634 -0.000584094 16 1 -0.000292329 -0.000809158 -0.000394328 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349844 RMS 0.002428809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004781544 RMS 0.001655442 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04143 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02187 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02725 Eigenvalues --- 0.03052 0.10188 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15013 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32626 0.32871 Eigenvalues --- 0.33409 0.33598 0.33778 0.34846 0.35776 Eigenvalues --- 0.36472 0.36485 0.36633 0.43829 0.43965 Eigenvalues --- 0.45432 0.460421000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00109 -0.00678 -0.10964 0.21804 0.37640 R6 R7 R8 R9 R10 1 0.10073 0.15564 0.10078 -0.03110 0.21805 R11 R12 R13 R14 R15 1 -0.00003 0.10947 0.15562 -0.03114 -0.15439 R16 R17 R18 R19 R20 1 0.03142 0.00671 0.00092 -0.15438 -0.37547 R21 R22 R23 R24 R25 1 -0.21818 -0.10046 -0.21811 0.03142 -0.10047 R26 R27 R28 R29 R30 1 -0.00678 -0.00109 -0.10963 -0.00003 0.10948 R31 R32 A1 A2 A3 1 0.00673 0.00093 0.02203 0.05285 0.05360 A4 A5 A6 A7 A8 1 0.01074 -0.00039 -0.01043 -0.05370 -0.05278 A9 A10 A11 A12 A13 1 -0.02178 0.02200 0.05361 0.05283 0.01074 A14 A15 A16 A17 A18 1 -0.00040 -0.01043 -0.05372 -0.05280 -0.02181 D1 D2 D3 D4 D5 1 -0.11628 -0.11414 0.16014 0.16228 0.16164 D6 D7 D8 D9 D10 1 -0.11412 0.16002 -0.11573 0.16015 0.16229 D11 D12 D13 D14 D15 1 -0.11628 -0.11414 0.16158 -0.11412 0.15997 D16 1 -0.11573 RFO step: Lambda0=4.988759086D-09 Lambda=-5.28141032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02233335 RMS(Int)= 0.00013866 Iteration 2 RMS(Cart)= 0.00007650 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02722 0.00084 0.00000 0.00061 0.00060 2.02782 R2 2.03082 0.00108 0.00000 0.00202 0.00202 2.03285 R3 2.61037 0.00465 0.00000 0.01041 0.01038 2.62075 R4 4.83982 -0.00146 0.00000 -0.08901 -0.08902 4.75080 R5 4.05687 -0.00313 0.00000 -0.09135 -0.09143 3.96544 R6 4.68404 -0.00107 0.00000 -0.04778 -0.04779 4.63625 R7 5.22310 -0.00201 0.00000 -0.07596 -0.07593 5.14717 R8 4.68444 -0.00107 0.00000 -0.04794 -0.04794 4.63650 R9 5.35725 0.00047 0.00000 -0.03766 -0.03762 5.31963 R10 4.83984 -0.00147 0.00000 -0.08904 -0.08906 4.75078 R11 2.03225 0.00037 0.00000 0.00024 0.00024 2.03249 R12 2.61009 0.00478 0.00000 0.01040 0.01037 2.62045 R13 5.22295 -0.00201 0.00000 -0.07590 -0.07587 5.14708 R14 5.35657 0.00048 0.00000 -0.03741 -0.03737 5.31920 R15 5.22335 -0.00200 0.00000 -0.07646 -0.07644 5.14692 R16 5.35791 0.00047 0.00000 -0.03843 -0.03840 5.31952 R17 2.03089 0.00106 0.00000 0.00201 0.00202 2.03290 R18 2.02731 0.00079 0.00000 0.00054 0.00053 2.02784 R19 5.22345 -0.00200 0.00000 -0.07650 -0.07647 5.14698 R20 4.05679 -0.00311 0.00000 -0.09169 -0.09177 3.96502 R21 4.84049 -0.00149 0.00000 -0.09018 -0.09019 4.75030 R22 4.68392 -0.00104 0.00000 -0.04795 -0.04795 4.63597 R23 4.84018 -0.00149 0.00000 -0.09000 -0.09002 4.75016 R24 5.35783 0.00047 0.00000 -0.03840 -0.03836 5.31947 R25 4.68370 -0.00103 0.00000 -0.04785 -0.04786 4.63584 R26 2.03085 0.00107 0.00000 0.00201 0.00202 2.03286 R27 2.02723 0.00083 0.00000 0.00060 0.00059 2.02782 R28 2.61034 0.00467 0.00000 0.01043 0.01039 2.62073 R29 2.03222 0.00039 0.00000 0.00025 0.00025 2.03247 R30 2.61010 0.00478 0.00000 0.01040 0.01036 2.62046 R31 2.03090 0.00106 0.00000 0.00201 0.00201 2.03292 R32 2.02733 0.00078 0.00000 0.00053 0.00052 2.02786 A1 2.00361 -0.00070 0.00000 -0.00669 -0.00671 1.99690 A2 2.08176 -0.00005 0.00000 -0.00004 -0.00008 2.08168 A3 2.08292 0.00072 0.00000 -0.00005 -0.00008 2.08284 A4 2.06389 -0.00118 0.00000 -0.00310 -0.00311 2.06078 A5 2.11173 0.00279 0.00000 0.00309 0.00307 2.11479 A6 2.06391 -0.00117 0.00000 -0.00298 -0.00299 2.06092 A7 2.08291 0.00072 0.00000 -0.00001 -0.00004 2.08288 A8 2.08163 -0.00001 0.00000 0.00014 0.00011 2.08174 A9 2.00365 -0.00072 0.00000 -0.00676 -0.00678 1.99687 A10 2.00366 -0.00070 0.00000 -0.00670 -0.00672 1.99694 A11 2.08301 0.00071 0.00000 -0.00008 -0.00011 2.08290 A12 2.08169 -0.00004 0.00000 -0.00002 -0.00006 2.08163 A13 2.06391 -0.00118 0.00000 -0.00310 -0.00311 2.06080 A14 2.11170 0.00278 0.00000 0.00309 0.00307 2.11478 A15 2.06393 -0.00117 0.00000 -0.00298 -0.00299 2.06094 A16 2.08288 0.00071 0.00000 0.00000 -0.00002 2.08286 A17 2.08156 -0.00001 0.00000 0.00018 0.00015 2.08170 A18 2.00359 -0.00072 0.00000 -0.00674 -0.00676 1.99683 D1 -2.90549 0.00037 0.00000 0.00951 0.00950 -2.89600 D2 0.55468 -0.00092 0.00000 0.02067 0.02062 0.57531 D3 -0.28603 0.00011 0.00000 -0.00670 -0.00668 -0.29271 D4 -3.10904 -0.00117 0.00000 0.00447 0.00444 -3.10459 D5 3.10902 0.00117 0.00000 -0.00461 -0.00459 3.10443 D6 -0.55487 0.00094 0.00000 -0.02053 -0.02048 -0.57535 D7 0.28601 -0.00011 0.00000 0.00657 0.00656 0.29257 D8 2.90531 -0.00035 0.00000 -0.00934 -0.00933 2.89598 D9 -0.28591 0.00011 0.00000 -0.00677 -0.00675 -0.29266 D10 -3.10902 -0.00118 0.00000 0.00444 0.00441 -3.10460 D11 -2.90555 0.00037 0.00000 0.00952 0.00950 -2.89605 D12 0.55453 -0.00091 0.00000 0.02072 0.02067 0.57520 D13 3.10914 0.00117 0.00000 -0.00469 -0.00466 3.10448 D14 -0.55512 0.00094 0.00000 -0.02042 -0.02037 -0.57549 D15 0.28604 -0.00012 0.00000 0.00654 0.00652 0.29256 D16 2.90496 -0.00034 0.00000 -0.00920 -0.00918 2.89578 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.050850 0.001800 NO RMS Displacement 0.022368 0.001200 NO Predicted change in Energy=-1.867075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010883 0.049917 0.002285 2 1 0 0.000133 0.019796 1.074882 3 1 0 0.963707 0.036760 -0.452920 4 6 0 -1.087156 -0.496792 -0.680412 5 1 0 -0.982498 -0.667151 -1.737215 6 6 0 -2.367301 -0.461380 -0.148557 7 1 0 -3.186229 -0.863520 -0.718569 8 1 0 -2.495450 -0.521714 0.915141 9 1 0 0.373640 2.499443 0.417282 10 6 0 -0.445279 2.097036 -0.152512 11 1 0 -0.317363 2.157149 -1.216240 12 6 0 -1.725509 2.132377 0.379524 13 1 0 -1.829952 2.302911 1.436309 14 6 0 -2.801663 1.585552 -0.302958 15 1 0 -3.776236 1.598542 0.152372 16 1 0 -2.812875 1.615716 -1.375572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073076 0.000000 3 H 1.075737 1.806361 0.000000 4 C 1.386841 2.128407 2.131306 0.000000 5 H 2.117565 3.057016 2.435696 1.075549 0.000000 6 C 2.415964 2.707966 3.381773 1.386685 2.117511 7 H 3.381837 3.761598 4.254767 2.131210 2.435700 8 H 2.707977 2.558649 3.761548 2.128310 3.056986 9 H 2.514012 2.592410 2.677730 3.509456 4.063039 10 C 2.098418 2.453531 2.514006 2.723716 3.231194 11 H 2.453398 3.149337 2.592267 2.814800 2.947964 12 C 2.723764 2.815024 3.509481 2.905768 3.587479 13 H 3.231318 2.948297 4.063146 3.587561 4.428397 14 C 3.199969 3.492864 4.074218 2.723631 3.231273 15 H 4.074144 4.195763 5.027186 3.509289 4.063112 16 H 3.493046 4.057671 4.196064 2.814967 2.948313 6 7 8 9 10 6 C 0.000000 7 H 1.075767 0.000000 8 H 1.073087 1.806381 0.000000 9 H 4.074236 5.027161 4.196061 0.000000 10 C 3.199949 4.074079 3.492984 1.075744 0.000000 11 H 3.492691 4.195535 4.057481 1.806390 1.073077 12 C 2.723663 3.509261 2.814941 2.131335 1.386831 13 H 3.231385 4.063160 2.948391 2.435745 2.117559 14 C 2.098200 2.513678 2.453182 3.381788 2.415946 15 H 2.513749 2.677386 2.591856 4.254794 3.381822 16 H 2.453248 2.591844 3.149084 3.761539 2.707961 11 12 13 14 15 11 H 0.000000 12 C 2.128369 0.000000 13 H 3.056990 1.075539 0.000000 14 C 2.707869 1.386689 2.117517 0.000000 15 H 3.761509 2.131211 2.435703 1.075773 0.000000 16 H 2.558538 2.128300 3.056967 1.073096 1.806370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017871 1.207885 -0.255136 2 1 0 -0.866379 1.279157 -1.315071 3 1 0 -1.322024 2.127244 0.213351 4 6 0 -1.423186 -0.000199 0.292204 5 1 0 -1.789957 -0.000125 1.303285 6 6 0 -1.017520 -1.208079 -0.254932 7 1 0 -1.321237 -2.127523 0.213738 8 1 0 -0.866021 -1.279492 -1.314868 9 1 0 1.321501 2.127585 -0.213279 10 6 0 1.017562 1.208107 0.255131 11 1 0 0.865897 1.279245 1.315051 12 6 0 1.423209 0.000141 -0.292198 13 1 0 1.790099 0.000313 -1.303225 14 6 0 1.017794 -1.207839 0.254912 15 1 0 1.321804 -2.127209 -0.213728 16 1 0 0.866383 -1.279293 1.314866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686763 3.8697190 2.4094454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8859507706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618420882 A.U. after 12 cycles Convg = 0.5637D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764346 0.004581932 -0.002583563 2 1 -0.000154190 0.000770205 0.000462753 3 1 -0.000235967 -0.000071033 0.000349051 4 6 -0.000231931 0.001331314 0.000992423 5 1 0.000074369 -0.000298417 -0.000227717 6 6 -0.000120540 0.004936572 -0.002420018 7 1 0.000217798 0.000022221 0.000391254 8 1 -0.000231430 0.000744853 0.000449158 9 1 -0.000206672 -0.000023322 -0.000380744 10 6 -0.000002327 -0.004974592 0.002463166 11 1 0.000240260 -0.000743505 -0.000455566 12 6 0.000456273 -0.001284001 -0.000975754 13 1 -0.000083918 0.000293981 0.000234996 14 6 0.001629795 -0.004590597 0.002509886 15 1 0.000257382 0.000075047 -0.000360054 16 1 0.000155443 -0.000770659 -0.000449269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974592 RMS 0.001657265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405953 RMS 0.000614749 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04137 0.00236 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02191 0.02425 Eigenvalues --- 0.02439 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03035 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32726 Eigenvalues --- 0.33130 0.33320 0.33715 0.34787 0.35740 Eigenvalues --- 0.36465 0.36485 0.36596 0.43895 0.44200 Eigenvalues --- 0.45353 0.459991000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00121 -0.00675 -0.10983 0.21820 0.37635 R6 R7 R8 R9 R10 1 0.10064 0.15508 0.10067 -0.03028 0.21821 R11 R12 R13 R14 R15 1 -0.00003 0.10967 0.15506 -0.03031 -0.15436 R16 R17 R18 R19 R20 1 0.03026 0.00668 0.00104 -0.15435 -0.37619 R21 R22 R23 R24 R25 1 -0.21899 -0.10087 -0.21893 0.03026 -0.10088 R26 R27 R28 R29 R30 1 -0.00675 -0.00120 -0.10982 -0.00003 0.10968 R31 R32 A1 A2 A3 1 0.00670 0.00105 0.02324 0.05378 0.05486 A4 A5 A6 A7 A8 1 0.01059 -0.00043 -0.01029 -0.05498 -0.05371 A9 A10 A11 A12 A13 1 -0.02299 0.02321 0.05488 0.05377 0.01060 A14 A15 A16 A17 A18 1 -0.00044 -0.01028 -0.05499 -0.05371 -0.02301 D1 D2 D3 D4 D5 1 -0.11592 -0.11363 0.15943 0.16171 0.16098 D6 D7 D8 D9 D10 1 -0.11397 0.15945 -0.11550 0.15943 0.16172 D11 D12 D13 D14 D15 1 -0.11592 -0.11363 0.16092 -0.11399 0.15940 D16 1 -0.11551 RFO step: Lambda0=3.855829555D-09 Lambda=-2.87499310D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01832047 RMS(Int)= 0.00020666 Iteration 2 RMS(Cart)= 0.00017100 RMS(Int)= 0.00009796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02782 0.00125 0.00000 0.00304 0.00305 2.03087 R2 2.03285 -0.00021 0.00000 -0.00063 -0.00063 2.03222 R3 2.62075 -0.00054 0.00000 -0.00011 -0.00013 2.62062 R4 4.75080 -0.00026 0.00000 -0.05967 -0.05968 4.69112 R5 3.96544 -0.00141 0.00000 -0.09340 -0.09338 3.87206 R6 4.63625 -0.00123 0.00000 -0.09183 -0.09191 4.54434 R7 5.14717 -0.00063 0.00000 -0.04044 -0.04050 5.10667 R8 4.63650 -0.00123 0.00000 -0.09197 -0.09205 4.54445 R9 5.31963 -0.00060 0.00000 -0.04590 -0.04577 5.27386 R10 4.75078 -0.00027 0.00000 -0.05964 -0.05965 4.69113 R11 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R12 2.62045 -0.00043 0.00000 -0.00016 -0.00019 2.62027 R13 5.14708 -0.00063 0.00000 -0.04041 -0.04047 5.10661 R14 5.31920 -0.00060 0.00000 -0.04569 -0.04556 5.27364 R15 5.14692 -0.00061 0.00000 -0.04043 -0.04048 5.10643 R16 5.31952 -0.00060 0.00000 -0.04629 -0.04616 5.27335 R17 2.03290 -0.00023 0.00000 -0.00068 -0.00067 2.03223 R18 2.02784 0.00123 0.00000 0.00303 0.00304 2.03088 R19 5.14698 -0.00061 0.00000 -0.04047 -0.04052 5.10646 R20 3.96502 -0.00141 0.00000 -0.09326 -0.09323 3.87179 R21 4.75030 -0.00027 0.00000 -0.05954 -0.05955 4.69075 R22 4.63597 -0.00121 0.00000 -0.09212 -0.09220 4.54376 R23 4.75016 -0.00027 0.00000 -0.05951 -0.05952 4.69064 R24 5.31947 -0.00060 0.00000 -0.04628 -0.04615 5.27332 R25 4.63584 -0.00120 0.00000 -0.09207 -0.09215 4.54369 R26 2.03286 -0.00022 0.00000 -0.00064 -0.00063 2.03223 R27 2.02782 0.00125 0.00000 0.00304 0.00305 2.03087 R28 2.62073 -0.00053 0.00000 -0.00010 -0.00012 2.62061 R29 2.03247 0.00029 0.00000 0.00038 0.00038 2.03286 R30 2.62046 -0.00043 0.00000 -0.00017 -0.00020 2.62027 R31 2.03292 -0.00023 0.00000 -0.00069 -0.00068 2.03223 R32 2.02786 0.00122 0.00000 0.00302 0.00303 2.03089 A1 1.99690 -0.00026 0.00000 -0.00559 -0.00575 1.99115 A2 2.08168 -0.00011 0.00000 -0.00496 -0.00519 2.07650 A3 2.08284 -0.00005 0.00000 -0.00539 -0.00553 2.07732 A4 2.06078 0.00001 0.00000 0.00189 0.00186 2.06264 A5 2.11479 -0.00003 0.00000 -0.01011 -0.01029 2.10451 A6 2.06092 -0.00001 0.00000 0.00186 0.00184 2.06276 A7 2.08288 -0.00005 0.00000 -0.00533 -0.00547 2.07741 A8 2.08174 -0.00011 0.00000 -0.00495 -0.00517 2.07657 A9 1.99687 -0.00026 0.00000 -0.00558 -0.00573 1.99114 A10 1.99694 -0.00026 0.00000 -0.00561 -0.00577 1.99117 A11 2.08290 -0.00005 0.00000 -0.00541 -0.00555 2.07735 A12 2.08163 -0.00011 0.00000 -0.00495 -0.00517 2.07646 A13 2.06080 0.00001 0.00000 0.00188 0.00186 2.06266 A14 2.11478 -0.00004 0.00000 -0.01010 -0.01028 2.10450 A15 2.06094 -0.00001 0.00000 0.00185 0.00183 2.06276 A16 2.08286 -0.00005 0.00000 -0.00533 -0.00547 2.07740 A17 2.08170 -0.00011 0.00000 -0.00494 -0.00516 2.07654 A18 1.99683 -0.00026 0.00000 -0.00556 -0.00572 1.99112 D1 -2.89600 0.00059 0.00000 0.01882 0.01876 -2.87724 D2 0.57531 0.00072 0.00000 0.04017 0.04005 0.61536 D3 -0.29271 -0.00034 0.00000 -0.01531 -0.01524 -0.30796 D4 -3.10459 -0.00021 0.00000 0.00604 0.00605 -3.09855 D5 3.10443 0.00022 0.00000 -0.00600 -0.00600 3.09843 D6 -0.57535 -0.00071 0.00000 -0.03995 -0.03984 -0.61518 D7 0.29257 0.00035 0.00000 0.01534 0.01528 0.30786 D8 2.89598 -0.00058 0.00000 -0.01861 -0.01855 2.87743 D9 -0.29266 -0.00034 0.00000 -0.01531 -0.01525 -0.30791 D10 -3.10460 -0.00021 0.00000 0.00606 0.00606 -3.09855 D11 -2.89605 0.00059 0.00000 0.01886 0.01880 -2.87725 D12 0.57520 0.00073 0.00000 0.04023 0.04011 0.61531 D13 3.10448 0.00022 0.00000 -0.00600 -0.00600 3.09848 D14 -0.57549 -0.00070 0.00000 -0.03989 -0.03977 -0.61526 D15 0.29256 0.00035 0.00000 0.01537 0.01530 0.30786 D16 2.89578 -0.00057 0.00000 -0.01852 -0.01846 2.87731 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.046118 0.001800 NO RMS Displacement 0.018341 0.001200 NO Predicted change in Energy=-1.067945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018878 0.072806 -0.007975 2 1 0 -0.007023 0.040245 1.066154 3 1 0 0.957261 0.048176 -0.458576 4 6 0 -1.087175 -0.495338 -0.685536 5 1 0 -0.979486 -0.680661 -1.739714 6 6 0 -2.368284 -0.436997 -0.158302 7 1 0 -3.184481 -0.850375 -0.723500 8 1 0 -2.496303 -0.499724 0.906896 9 1 0 0.371846 2.486221 0.422423 10 6 0 -0.444284 2.072632 -0.142715 11 1 0 -0.316419 2.135442 -1.207920 12 6 0 -1.725541 2.130899 0.384640 13 1 0 -1.833095 2.316327 1.438807 14 6 0 -2.793669 1.562705 -0.292766 15 1 0 -3.769821 1.587171 0.157833 16 1 0 -2.805563 1.595111 -1.366910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074688 0.000000 3 H 1.075404 1.804080 0.000000 4 C 1.386771 2.126498 2.127589 0.000000 5 H 2.118821 3.055861 2.433826 1.075748 0.000000 6 C 2.408777 2.702334 3.374137 1.386586 2.118725 7 H 3.374209 3.753973 4.246364 2.127484 2.433824 8 H 2.702298 2.552145 3.753905 2.126382 3.055817 9 H 2.482434 2.557485 2.657618 3.499429 4.065720 10 C 2.049006 2.404819 2.482442 2.702301 3.227610 11 H 2.404759 3.107570 2.557432 2.790691 2.941581 12 C 2.702331 2.790806 3.499453 2.906872 3.601992 13 H 3.227684 2.941761 4.065790 3.602039 4.451245 14 C 3.162336 3.453975 4.048551 2.702208 3.227632 15 H 4.048503 4.168535 5.009368 3.499244 4.065676 16 H 3.453944 4.021099 4.168564 2.790539 2.941544 6 7 8 9 10 6 C 0.000000 7 H 1.075411 0.000000 8 H 1.074695 1.804089 0.000000 9 H 4.048550 5.009339 4.168556 0.000000 10 C 3.162318 4.048452 3.453907 1.075409 0.000000 11 H 3.453881 4.168399 4.021000 1.804099 1.074690 12 C 2.702220 3.499210 2.790520 2.127608 1.386765 13 H 3.227689 4.065688 2.941584 2.433858 2.118818 14 C 2.048863 2.482181 2.404418 3.374147 2.408765 15 H 2.482238 2.657255 2.556967 4.246376 3.374196 16 H 2.404456 2.556943 3.107116 3.753894 2.702280 11 12 13 14 15 11 H 0.000000 12 C 2.126474 0.000000 13 H 3.055845 1.075742 0.000000 14 C 2.702277 1.386585 2.118725 0.000000 15 H 3.753914 2.127478 2.433819 1.075412 0.000000 16 H 2.552072 2.126368 3.055796 1.074698 1.804077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992159 1.204310 -0.255945 2 1 0 -0.827116 1.275975 -1.315463 3 1 0 -1.313733 2.123040 0.201240 4 6 0 -1.426936 -0.000210 0.276254 5 1 0 -1.823257 -0.000179 1.276336 6 6 0 -0.991851 -1.204467 -0.255804 7 1 0 -1.313006 -2.123324 0.201440 8 1 0 -0.826608 -1.276171 -1.315295 9 1 0 1.313237 2.123347 -0.201202 10 6 0 0.991877 1.204515 0.255942 11 1 0 0.826746 1.276086 1.315455 12 6 0 1.426946 0.000105 -0.276251 13 1 0 1.823336 0.000228 -1.276298 14 6 0 0.992113 -1.204250 0.255790 15 1 0 1.313533 -2.123029 -0.201425 16 1 0 0.826928 -1.275987 1.315292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052261 3.9510609 2.4426761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0582460325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619104064 A.U. after 10 cycles Convg = 0.7131D-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 0.000875501 0.001926702 0.002012927 2 1 0.000198505 -0.000164427 -0.000527649 3 1 0.000400381 0.000348434 0.000204760 4 6 -0.000455369 0.002865044 -0.000884310 5 1 0.000021925 -0.000073503 -0.000134679 6 6 -0.001939775 0.001279965 0.001908153 7 1 -0.000522955 0.000143426 0.000148691 8 1 -0.000043264 -0.000233012 -0.000549679 9 1 0.000524883 -0.000145922 -0.000148178 10 6 0.001839544 -0.001342312 -0.001843606 11 1 0.000050518 0.000222134 0.000544961 12 6 0.000664029 -0.002819775 0.000900470 13 1 -0.000026650 0.000071007 0.000139666 14 6 -0.000991597 -0.001904538 -0.002101409 15 1 -0.000394460 -0.000347199 -0.000205431 16 1 -0.000201215 0.000173977 0.000535314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865044 RMS 0.001083205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002352092 RMS 0.000830615 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04110 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01988 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32614 Eigenvalues --- 0.33105 0.33329 0.33639 0.34715 0.35724 Eigenvalues --- 0.36471 0.36485 0.36662 0.43865 0.44248 Eigenvalues --- 0.45390 0.459021000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00126 -0.00650 -0.10989 0.21894 0.37771 R6 R7 R8 R9 R10 1 0.10128 0.15573 0.10131 -0.02899 0.21895 R11 R12 R13 R14 R15 1 -0.00003 0.10971 0.15571 -0.02903 -0.15476 R16 R17 R18 R19 R20 1 0.02922 0.00644 0.00110 -0.15474 -0.37712 R21 R22 R23 R24 R25 1 -0.21935 -0.10115 -0.21929 0.02922 -0.10116 R26 R27 R28 R29 R30 1 -0.00651 -0.00126 -0.10988 -0.00003 0.10971 R31 R32 A1 A2 A3 1 0.00645 0.00111 0.02682 0.05680 0.05650 A4 A5 A6 A7 A8 1 0.01026 -0.00039 -0.00998 -0.05659 -0.05669 A9 A10 A11 A12 A13 1 -0.02652 0.02680 0.05652 0.05679 0.01026 A14 A15 A16 A17 A18 1 -0.00040 -0.00997 -0.05660 -0.05669 -0.02654 D1 D2 D3 D4 D5 1 -0.11444 -0.11213 0.15808 0.16040 0.15971 D6 D7 D8 D9 D10 1 -0.11233 0.15806 -0.11398 0.15808 0.16040 D11 D12 D13 D14 D15 1 -0.11444 -0.11212 0.15966 -0.11235 0.15801 D16 1 -0.11400 RFO step: Lambda0=3.475687099D-10 Lambda=-1.09320336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.02464226 RMS(Int)= 0.00019314 Iteration 2 RMS(Cart)= 0.00012451 RMS(Int)= 0.00003097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00080 0.00000 -0.00342 -0.00341 2.02745 R2 2.03222 0.00068 0.00000 0.00170 0.00171 2.03393 R3 2.62062 0.00224 0.00000 0.00669 0.00671 2.62733 R4 4.69112 -0.00070 0.00000 -0.09096 -0.09097 4.60015 R5 3.87206 -0.00098 0.00000 -0.08784 -0.08775 3.78431 R6 4.54434 0.00036 0.00000 -0.02438 -0.02437 4.51997 R7 5.10667 -0.00121 0.00000 -0.08821 -0.08822 5.01845 R8 4.54445 0.00036 0.00000 -0.02450 -0.02449 4.51996 R9 5.27386 0.00034 0.00000 -0.03843 -0.03848 5.23538 R10 4.69113 -0.00070 0.00000 -0.09099 -0.09100 4.60014 R11 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R12 2.62027 0.00235 0.00000 0.00686 0.00689 2.62715 R13 5.10661 -0.00121 0.00000 -0.08812 -0.08812 5.01849 R14 5.27364 0.00034 0.00000 -0.03817 -0.03822 5.23542 R15 5.10643 -0.00119 0.00000 -0.08834 -0.08835 5.01809 R16 5.27335 0.00035 0.00000 -0.03861 -0.03866 5.23470 R17 2.03223 0.00068 0.00000 0.00169 0.00169 2.03393 R18 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02744 R19 5.10646 -0.00119 0.00000 -0.08834 -0.08834 5.01811 R20 3.87179 -0.00097 0.00000 -0.08801 -0.08792 3.78387 R21 4.69075 -0.00071 0.00000 -0.09107 -0.09107 4.59968 R22 4.54376 0.00039 0.00000 -0.02434 -0.02433 4.51943 R23 4.69064 -0.00070 0.00000 -0.09093 -0.09094 4.59970 R24 5.27332 0.00035 0.00000 -0.03857 -0.03861 5.23470 R25 4.54369 0.00039 0.00000 -0.02429 -0.02428 4.51942 R26 2.03223 0.00067 0.00000 0.00169 0.00170 2.03393 R27 2.03087 -0.00081 0.00000 -0.00342 -0.00341 2.02745 R28 2.62061 0.00225 0.00000 0.00670 0.00672 2.62733 R29 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R30 2.62027 0.00235 0.00000 0.00686 0.00689 2.62716 R31 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 R32 2.03089 -0.00083 0.00000 -0.00345 -0.00344 2.02744 A1 1.99115 -0.00027 0.00000 -0.00551 -0.00556 1.98559 A2 2.07650 0.00002 0.00000 -0.00145 -0.00147 2.07502 A3 2.07732 0.00035 0.00000 -0.00142 -0.00148 2.07584 A4 2.06264 -0.00047 0.00000 -0.00017 -0.00020 2.06244 A5 2.10451 0.00123 0.00000 -0.00215 -0.00213 2.10237 A6 2.06276 -0.00048 0.00000 -0.00023 -0.00025 2.06250 A7 2.07741 0.00034 0.00000 -0.00148 -0.00153 2.07588 A8 2.07657 0.00002 0.00000 -0.00151 -0.00153 2.07503 A9 1.99114 -0.00027 0.00000 -0.00552 -0.00558 1.98557 A10 1.99117 -0.00027 0.00000 -0.00552 -0.00558 1.98559 A11 2.07735 0.00034 0.00000 -0.00145 -0.00150 2.07585 A12 2.07646 0.00002 0.00000 -0.00142 -0.00145 2.07502 A13 2.06266 -0.00047 0.00000 -0.00019 -0.00021 2.06244 A14 2.10450 0.00123 0.00000 -0.00214 -0.00213 2.10237 A15 2.06276 -0.00048 0.00000 -0.00023 -0.00026 2.06251 A16 2.07740 0.00034 0.00000 -0.00146 -0.00151 2.07588 A17 2.07654 0.00002 0.00000 -0.00148 -0.00151 2.07503 A18 1.99112 -0.00027 0.00000 -0.00550 -0.00555 1.98556 D1 -2.87724 0.00002 0.00000 0.00702 0.00703 -2.87021 D2 0.61536 -0.00078 0.00000 0.01516 0.01519 0.63054 D3 -0.30796 0.00011 0.00000 -0.01052 -0.01052 -0.31848 D4 -3.09855 -0.00069 0.00000 -0.00239 -0.00237 -3.10091 D5 3.09843 0.00069 0.00000 0.00264 0.00262 3.10105 D6 -0.61518 0.00079 0.00000 -0.01515 -0.01518 -0.63036 D7 0.30786 -0.00010 0.00000 0.01076 0.01077 0.31862 D8 2.87743 0.00000 0.00000 -0.00703 -0.00703 2.87040 D9 -0.30791 0.00011 0.00000 -0.01055 -0.01055 -0.31847 D10 -3.09855 -0.00069 0.00000 -0.00239 -0.00237 -3.10092 D11 -2.87725 0.00002 0.00000 0.00703 0.00704 -2.87021 D12 0.61531 -0.00077 0.00000 0.01519 0.01522 0.63053 D13 3.09848 0.00069 0.00000 0.00259 0.00258 3.10105 D14 -0.61526 0.00079 0.00000 -0.01507 -0.01510 -0.63036 D15 0.30786 -0.00010 0.00000 0.01075 0.01075 0.31862 D16 2.87731 0.00000 0.00000 -0.00692 -0.00692 2.87039 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.074979 0.001800 NO RMS Displacement 0.024696 0.001200 NO Predicted change in Energy=-5.551883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022427 0.096767 0.004206 2 1 0 -0.004478 0.044423 1.075659 3 1 0 0.954155 0.073057 -0.447638 4 6 0 -1.093273 -0.469548 -0.678125 5 1 0 -0.988501 -0.641111 -1.735042 6 6 0 -2.376520 -0.413994 -0.146213 7 1 0 -3.193360 -0.826900 -0.712535 8 1 0 -2.501338 -0.497143 0.916127 9 1 0 0.380656 2.462592 0.411863 10 6 0 -0.436084 2.049702 -0.154614 11 1 0 -0.311192 2.133048 -1.216938 12 6 0 -1.719467 2.105095 0.377226 13 1 0 -1.824284 2.276650 1.434139 14 6 0 -2.790116 1.538705 -0.305163 15 1 0 -3.766782 1.562380 0.146507 16 1 0 -2.807904 1.590915 -1.376620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072881 0.000000 3 H 1.076307 1.800065 0.000000 4 C 1.390323 2.127299 2.130611 0.000000 5 H 2.121968 3.055863 2.437490 1.075865 0.000000 6 C 2.413557 2.707342 3.379567 1.390230 2.121922 7 H 3.379600 3.758432 4.252290 2.130551 2.437507 8 H 2.707273 2.559893 3.758379 2.127215 3.055830 9 H 2.434294 2.537025 2.603368 3.458032 4.014570 10 C 2.002571 2.391861 2.434287 2.655670 3.169131 11 H 2.391865 3.116477 2.537023 2.770465 2.902265 12 C 2.655649 2.770445 3.458011 2.852135 3.540853 13 H 3.169115 2.902247 4.014553 3.540853 4.388117 14 C 3.136079 3.449539 4.023429 2.655458 3.168906 15 H 4.023489 4.162024 4.985814 3.457803 4.014280 16 H 3.449353 4.032928 4.161728 2.770083 2.901832 6 7 8 9 10 6 C 0.000000 7 H 1.076308 0.000000 8 H 1.072874 1.800048 0.000000 9 H 4.023458 4.985842 4.161755 0.000000 10 C 3.136106 4.023516 3.449374 1.076308 0.000000 11 H 3.449559 4.162043 4.032940 1.800068 1.072883 12 C 2.655469 3.457822 2.770086 2.130615 1.390322 13 H 3.168918 4.014299 2.901838 2.437496 2.121967 14 C 2.002338 2.434058 2.391572 3.379569 2.413556 15 H 2.434043 2.602965 2.536789 4.252298 3.379602 16 H 2.391579 2.536811 3.116192 3.758378 2.707271 11 12 13 14 15 11 H 0.000000 12 C 2.127294 0.000000 13 H 3.055860 1.075863 0.000000 14 C 2.707331 1.390231 2.121924 0.000000 15 H 3.758423 2.130556 2.437514 1.076310 0.000000 16 H 2.559878 2.127217 3.055831 1.072876 1.800050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967337 1.207010 -0.257516 2 1 0 -0.829420 1.280210 -1.318975 3 1 0 -1.285292 2.126399 0.202991 4 6 0 -1.397856 0.000240 0.282261 5 1 0 -1.774822 0.000300 1.289923 6 6 0 -0.967739 -1.206547 -0.257556 7 1 0 -1.286058 -2.125891 0.202789 8 1 0 -0.829681 -1.279683 -1.318994 9 1 0 1.286226 2.125851 -0.202988 10 6 0 0.967872 1.206599 0.257515 11 1 0 0.829990 1.279850 1.318977 12 6 0 1.397852 -0.000360 -0.282266 13 1 0 1.774819 -0.000467 -1.289925 14 6 0 0.967207 -1.206957 0.257559 15 1 0 1.285116 -2.126446 -0.202785 16 1 0 0.829126 -1.280028 1.319000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800676 4.1005683 2.4973683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3800041516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619105253 A.U. after 10 cycles Convg = 0.8442D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194390 -0.000988205 -0.003554907 2 1 -0.000216064 0.000570004 0.001144123 3 1 -0.000071930 -0.000681386 0.000127856 4 6 0.000735897 -0.003110138 0.000358929 5 1 0.000013935 -0.000096878 0.000081809 6 6 0.000938059 -0.000737544 -0.003437659 7 1 0.000331523 -0.000595284 0.000152432 8 1 -0.000178534 0.000562919 0.001151756 9 1 -0.000331248 0.000593450 -0.000153694 10 6 -0.001017125 0.000723364 0.003475814 11 1 0.000180124 -0.000578097 -0.001145627 12 6 -0.000578645 0.003145949 -0.000349997 13 1 -0.000017684 0.000095721 -0.000080997 14 6 0.000120971 0.000968364 0.003505645 15 1 0.000073470 0.000683984 -0.000127148 16 1 0.000211641 -0.000556222 -0.001148336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554907 RMS 0.001316246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001792217 RMS 0.000823742 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04103 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03140 Eigenvalues --- 0.03956 0.09832 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32427 Eigenvalues --- 0.32736 0.32919 0.33559 0.34655 0.35647 Eigenvalues --- 0.36476 0.36485 0.36710 0.43874 0.44639 Eigenvalues --- 0.45292 0.458701000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00145 0.00653 0.11009 -0.21954 -0.37723 R6 R7 R8 R9 R10 1 -0.10186 -0.15497 -0.10188 0.02859 -0.21955 R11 R12 R13 R14 R15 1 0.00003 -0.10994 -0.15495 0.02863 0.15460 R16 R17 R18 R19 R20 1 -0.02843 -0.00646 -0.00129 0.15457 0.37740 R21 R22 R23 R24 R25 1 0.22065 0.10214 0.22060 -0.02843 0.10216 R26 R27 R28 R29 R30 1 0.00653 0.00146 0.11008 0.00003 -0.10994 R31 R32 A1 A2 A3 1 -0.00648 -0.00129 -0.02803 -0.05777 -0.05821 A4 A5 A6 A7 A8 1 -0.01012 0.00044 0.00982 0.05835 0.05771 A9 A10 A11 A12 A13 1 0.02780 -0.02801 -0.05824 -0.05776 -0.01012 A14 A15 A16 A17 A18 1 0.00045 0.00981 0.05835 0.05770 0.02780 D1 D2 D3 D4 D5 1 0.11394 0.11154 -0.15711 -0.15952 -0.15879 D6 D7 D8 D9 D10 1 0.11195 -0.15719 0.11356 -0.15711 -0.15952 D11 D12 D13 D14 D15 1 0.11394 0.11153 -0.15875 0.11198 -0.15715 D16 1 0.11358 RFO step: Lambda0=6.220477668D-09 Lambda=-5.00077635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487519 RMS(Int)= 0.00010003 Iteration 2 RMS(Cart)= 0.00008093 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R2 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R3 2.62733 -0.00135 0.00000 -0.00106 -0.00103 2.62630 R4 4.60015 0.00097 0.00000 0.02479 0.02477 4.62492 R5 3.78431 0.00042 0.00000 0.00650 0.00668 3.79099 R6 4.51997 -0.00104 0.00000 -0.03327 -0.03331 4.48666 R7 5.01845 0.00158 0.00000 0.03151 0.03147 5.04992 R8 4.51996 -0.00104 0.00000 -0.03330 -0.03333 4.48663 R9 5.23538 -0.00034 0.00000 -0.00413 -0.00413 5.23125 R10 4.60014 0.00097 0.00000 0.02482 0.02480 4.62493 R11 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R12 2.62715 -0.00127 0.00000 -0.00098 -0.00095 2.62621 R13 5.01849 0.00158 0.00000 0.03147 0.03143 5.04992 R14 5.23542 -0.00034 0.00000 -0.00413 -0.00413 5.23129 R15 5.01809 0.00160 0.00000 0.03159 0.03155 5.04964 R16 5.23470 -0.00033 0.00000 -0.00402 -0.00402 5.23067 R17 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R18 2.02744 0.00179 0.00000 0.00367 0.00369 2.03113 R19 5.01811 0.00160 0.00000 0.03156 0.03151 5.04962 R20 3.78387 0.00042 0.00000 0.00684 0.00702 3.79089 R21 4.59968 0.00096 0.00000 0.02493 0.02491 4.62459 R22 4.51943 -0.00102 0.00000 -0.03277 -0.03280 4.48663 R23 4.59970 0.00096 0.00000 0.02492 0.02490 4.62460 R24 5.23470 -0.00033 0.00000 -0.00403 -0.00403 5.23067 R25 4.51942 -0.00102 0.00000 -0.03274 -0.03278 4.48664 R26 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R27 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R28 2.62733 -0.00135 0.00000 -0.00106 -0.00103 2.62630 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62716 -0.00128 0.00000 -0.00098 -0.00095 2.62621 R31 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 R32 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 A1 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 A2 2.07502 -0.00020 0.00000 -0.00160 -0.00161 2.07341 A3 2.07584 0.00001 0.00000 0.00079 0.00078 2.07662 A4 2.06244 0.00034 0.00000 0.00052 0.00052 2.06296 A5 2.10237 -0.00084 0.00000 -0.00164 -0.00165 2.10073 A6 2.06250 0.00033 0.00000 0.00052 0.00052 2.06302 A7 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A8 2.07503 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A9 1.98557 0.00000 0.00000 -0.00040 -0.00040 1.98517 A10 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 A11 2.07585 0.00001 0.00000 0.00078 0.00077 2.07661 A12 2.07502 -0.00020 0.00000 -0.00159 -0.00160 2.07341 A13 2.06244 0.00034 0.00000 0.00052 0.00052 2.06296 A14 2.10237 -0.00084 0.00000 -0.00164 -0.00165 2.10072 A15 2.06251 0.00033 0.00000 0.00052 0.00052 2.06302 A16 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A17 2.07503 -0.00020 0.00000 -0.00155 -0.00157 2.07347 A18 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 D1 -2.87021 0.00020 0.00000 0.00287 0.00289 -2.86731 D2 0.63054 0.00066 0.00000 0.00462 0.00466 0.63520 D3 -0.31848 -0.00014 0.00000 0.00053 0.00051 -0.31797 D4 -3.10091 0.00032 0.00000 0.00228 0.00227 -3.09864 D5 3.10105 -0.00031 0.00000 -0.00241 -0.00240 3.09865 D6 -0.63036 -0.00065 0.00000 -0.00464 -0.00468 -0.63504 D7 0.31862 0.00015 0.00000 -0.00066 -0.00064 0.31799 D8 2.87040 -0.00019 0.00000 -0.00289 -0.00291 2.86749 D9 -0.31847 -0.00014 0.00000 0.00051 0.00049 -0.31798 D10 -3.10092 0.00032 0.00000 0.00228 0.00227 -3.09864 D11 -2.87021 0.00020 0.00000 0.00288 0.00290 -2.86731 D12 0.63053 0.00066 0.00000 0.00465 0.00468 0.63521 D13 3.10105 -0.00031 0.00000 -0.00242 -0.00241 3.09864 D14 -0.63036 -0.00065 0.00000 -0.00463 -0.00466 -0.63502 D15 0.31862 0.00015 0.00000 -0.00065 -0.00063 0.31799 D16 2.87039 -0.00019 0.00000 -0.00286 -0.00288 2.86751 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.052730 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-2.526704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022091 0.094089 -0.008239 2 1 0 -0.007887 0.053890 1.065751 3 1 0 0.955756 0.065013 -0.455732 4 6 0 -1.090065 -0.482084 -0.685693 5 1 0 -0.982199 -0.669015 -1.739643 6 6 0 -2.374184 -0.416308 -0.158381 7 1 0 -3.190539 -0.834695 -0.720347 8 1 0 -2.500865 -0.486915 0.906616 9 1 0 0.377784 2.470345 0.419879 10 6 0 -0.438408 2.051938 -0.142301 11 1 0 -0.311565 2.122768 -1.207273 12 6 0 -1.722676 2.117635 0.384791 13 1 0 -1.830680 2.304520 1.438736 14 6 0 -2.790456 1.541467 -0.292868 15 1 0 -3.768415 1.570449 0.154398 16 1 0 -2.804425 1.581542 -1.366857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074835 0.000000 3 H 1.075770 1.801011 0.000000 4 C 1.389780 2.127424 2.130160 0.000000 5 H 2.121768 3.056487 2.437806 1.075821 0.000000 6 C 2.411511 2.705355 3.377660 1.389728 2.121761 7 H 3.377691 3.756195 4.251030 2.130147 2.437864 8 H 2.705337 2.555922 3.756175 2.127399 3.056501 9 H 2.447402 2.530839 2.624189 3.477601 4.045822 10 C 2.006106 2.374222 2.447408 2.672303 3.201686 11 H 2.374240 3.088545 2.530864 2.768278 2.920141 12 C 2.672302 2.768258 3.477605 2.881783 3.581473 13 H 3.201676 2.920107 4.045816 3.581462 4.434403 14 C 3.136839 3.435320 4.029957 2.672153 3.201435 15 H 4.030016 4.155970 4.995637 3.477384 4.045440 16 H 3.435075 4.008980 4.155595 2.767954 2.919672 6 7 8 9 10 6 C 0.000000 7 H 1.075774 0.000000 8 H 1.074827 1.801002 0.000000 9 H 4.029948 4.995632 4.155590 0.000000 10 C 3.136833 4.030014 3.435074 1.075770 0.000000 11 H 3.435328 4.155981 4.008991 1.801009 1.074835 12 C 2.672146 3.477384 2.767952 2.130157 1.389780 13 H 3.201419 4.045432 2.919659 2.437803 2.121768 14 C 2.006054 2.447233 2.374228 3.377658 2.411511 15 H 2.447225 2.623706 2.530861 4.251030 3.377693 16 H 2.374221 2.530862 3.088582 3.756175 2.705336 11 12 13 14 15 11 H 0.000000 12 C 2.127424 0.000000 13 H 3.056487 1.075821 0.000000 14 C 2.705356 1.389729 2.121761 0.000000 15 H 3.756197 2.130150 2.437868 1.075774 0.000000 16 H 2.555923 2.127404 3.056506 1.074827 1.801004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969614 1.205770 0.256899 2 1 0 0.806661 1.278080 1.316846 3 1 0 1.297611 2.125455 -0.194632 4 6 0 1.415134 -0.000081 -0.271234 5 1 0 1.818416 -0.000159 -1.268607 6 6 0 0.969497 -1.205741 0.257099 7 1 0 1.297368 -2.125575 -0.194226 8 1 0 0.806379 -1.277842 1.317027 9 1 0 -1.297546 2.125488 0.194634 10 6 0 -0.969580 1.205795 -0.256901 11 1 0 -0.806644 1.278102 -1.316851 12 6 0 -1.415131 -0.000041 0.271237 13 1 0 -1.818399 -0.000108 1.268616 14 6 0 -0.969536 -1.205715 -0.257101 15 1 0 -1.297423 -2.125542 0.194227 16 1 0 -0.806412 -1.277821 -1.317028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991510 4.0565950 2.4790606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0576946056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619248643 A.U. after 12 cycles Convg = 0.4999D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173325 -0.000854467 0.001906568 2 1 0.000212031 -0.000687697 -0.000408030 3 1 0.000200815 -0.000031760 -0.000107540 4 6 -0.000116387 0.000781364 -0.000288243 5 1 -0.000011741 0.000049581 -0.000051339 6 6 -0.000067910 -0.000914644 0.001882189 7 1 -0.000149661 -0.000115247 -0.000129927 8 1 0.000143334 -0.000702589 -0.000407647 9 1 0.000155479 0.000109103 0.000130405 10 6 0.000035882 0.000901301 -0.001892976 11 1 -0.000142165 0.000701553 0.000412483 12 6 0.000181219 -0.000767055 0.000291345 13 1 0.000003536 -0.000051048 0.000050632 14 6 -0.000209129 0.000851851 -0.001899323 15 1 -0.000198295 0.000040461 0.000107491 16 1 -0.000210332 0.000689292 0.000403911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906568 RMS 0.000675729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928556 RMS 0.000378523 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04098 0.00796 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02208 0.02469 Eigenvalues --- 0.02541 0.02569 0.02786 0.02852 0.03155 Eigenvalues --- 0.05365 0.09605 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32250 0.32483 Eigenvalues --- 0.32948 0.33177 0.33565 0.34654 0.35684 Eigenvalues --- 0.36484 0.36488 0.37596 0.43834 0.45287 Eigenvalues --- 0.45352 0.458471000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00132 0.00641 0.10997 -0.21912 -0.37785 R6 R7 R8 R9 R10 1 -0.10154 -0.15514 -0.10156 0.02848 -0.21913 R11 R12 R13 R14 R15 1 0.00004 -0.10980 -0.15512 0.02852 0.15481 R16 R17 R18 R19 R20 1 -0.02836 -0.00633 -0.00122 0.15479 0.37802 R21 R22 R23 R24 R25 1 0.22034 0.10177 0.22029 -0.02836 0.10179 R26 R27 R28 R29 R30 1 0.00641 0.00132 0.10997 0.00003 -0.10981 R31 R32 A1 A2 A3 1 -0.00634 -0.00123 -0.02863 -0.05824 -0.05768 A4 A5 A6 A7 A8 1 -0.01011 0.00042 0.00984 0.05780 0.05816 A9 A10 A11 A12 A13 1 0.02838 -0.02861 -0.05771 -0.05823 -0.01011 A14 A15 A16 A17 A18 1 0.00043 0.00983 0.05780 0.05815 0.02837 D1 D2 D3 D4 D5 1 0.11359 0.11115 -0.15730 -0.15974 -0.15896 D6 D7 D8 D9 D10 1 0.11157 -0.15735 0.11318 -0.15730 -0.15974 D11 D12 D13 D14 D15 1 0.11359 0.11115 -0.15891 0.11161 -0.15731 D16 1 0.11320 RFO step: Lambda0=1.212656364D-11 Lambda=-1.59524102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753954 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R2 2.03291 0.00028 0.00000 0.00033 0.00033 2.03325 R3 2.62630 0.00042 0.00000 -0.00080 -0.00080 2.62550 R4 4.62492 -0.00008 0.00000 0.02319 0.02319 4.64811 R5 3.79099 0.00021 0.00000 0.03065 0.03066 3.82165 R6 4.48666 0.00087 0.00000 0.03621 0.03620 4.52287 R7 5.04992 -0.00046 0.00000 0.01034 0.01033 5.06025 R8 4.48663 0.00087 0.00000 0.03625 0.03624 4.52287 R9 5.23125 0.00028 0.00000 0.01749 0.01750 5.24875 R10 4.62493 -0.00008 0.00000 0.02318 0.02318 4.64811 R11 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R12 2.62621 0.00044 0.00000 -0.00078 -0.00078 2.62542 R13 5.04992 -0.00046 0.00000 0.01034 0.01032 5.06024 R14 5.23129 0.00028 0.00000 0.01744 0.01745 5.24874 R15 5.04964 -0.00045 0.00000 0.01044 0.01043 5.06006 R16 5.23067 0.00029 0.00000 0.01771 0.01773 5.24840 R17 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R18 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R19 5.04962 -0.00045 0.00000 0.01045 0.01044 5.06006 R20 3.79089 0.00021 0.00000 0.03055 0.03056 3.82145 R21 4.62459 -0.00008 0.00000 0.02327 0.02327 4.64785 R22 4.48663 0.00086 0.00000 0.03601 0.03600 4.52263 R23 4.62460 -0.00008 0.00000 0.02326 0.02326 4.64786 R24 5.23067 0.00029 0.00000 0.01771 0.01773 5.24840 R25 4.48664 0.00086 0.00000 0.03600 0.03599 4.52263 R26 2.03291 0.00028 0.00000 0.00033 0.00033 2.03324 R27 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R28 2.62630 0.00042 0.00000 -0.00080 -0.00080 2.62550 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62621 0.00044 0.00000 -0.00078 -0.00078 2.62542 R31 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R32 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 A1 1.98518 0.00005 0.00000 0.00152 0.00152 1.98669 A2 2.07341 0.00007 0.00000 0.00144 0.00142 2.07484 A3 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07693 A4 2.06296 -0.00004 0.00000 -0.00026 -0.00027 2.06269 A5 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A6 2.06302 -0.00005 0.00000 -0.00028 -0.00028 2.06274 A7 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A8 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A9 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A10 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 A11 2.07661 -0.00006 0.00000 0.00032 0.00031 2.07693 A12 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A13 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A14 2.10072 0.00016 0.00000 0.00342 0.00339 2.10411 A15 2.06302 -0.00005 0.00000 -0.00028 -0.00028 2.06274 A16 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A17 2.07347 0.00006 0.00000 0.00140 0.00139 2.07486 A18 1.98517 0.00005 0.00000 0.00151 0.00150 1.98668 D1 -2.86731 -0.00008 0.00000 -0.00317 -0.00317 -2.87048 D2 0.63520 -0.00032 0.00000 -0.01195 -0.01196 0.62324 D3 -0.31797 0.00004 0.00000 0.00324 0.00325 -0.31472 D4 -3.09864 -0.00020 0.00000 -0.00554 -0.00554 -3.10418 D5 3.09865 0.00020 0.00000 0.00558 0.00559 3.10423 D6 -0.63504 0.00033 0.00000 0.01188 0.01189 -0.62315 D7 0.31799 -0.00004 0.00000 -0.00320 -0.00320 0.31478 D8 2.86749 0.00009 0.00000 0.00309 0.00310 2.87058 D9 -0.31798 0.00004 0.00000 0.00324 0.00325 -0.31473 D10 -3.09864 -0.00020 0.00000 -0.00554 -0.00555 -3.10419 D11 -2.86731 -0.00008 0.00000 -0.00318 -0.00318 -2.87049 D12 0.63521 -0.00032 0.00000 -0.01196 -0.01197 0.62323 D13 3.09864 0.00021 0.00000 0.00558 0.00558 3.10423 D14 -0.63502 0.00033 0.00000 0.01186 0.01187 -0.62315 D15 0.31799 -0.00004 0.00000 -0.00321 -0.00321 0.31478 D16 2.86751 0.00009 0.00000 0.00307 0.00308 2.87059 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.018537 0.001800 NO RMS Displacement 0.007541 0.001200 NO Predicted change in Energy=-8.070965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019922 0.086546 -0.003840 2 1 0 -0.005639 0.044335 1.069283 3 1 0 0.957366 0.058273 -0.453029 4 6 0 -1.090309 -0.481438 -0.683525 5 1 0 -0.983370 -0.663504 -1.738471 6 6 0 -2.373578 -0.424175 -0.154248 7 1 0 -3.189455 -0.841573 -0.717973 8 1 0 -2.499515 -0.496724 0.909917 9 1 0 0.376783 2.477224 0.417211 10 6 0 -0.439030 2.059816 -0.146598 11 1 0 -0.313053 2.132464 -1.210754 12 6 0 -1.722368 2.117006 0.382628 13 1 0 -1.829325 2.299065 1.437574 14 6 0 -2.792655 1.548985 -0.297102 15 1 0 -3.769988 1.577220 0.151992 16 1 0 -2.806857 1.591120 -1.370227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.075947 1.801391 0.000000 4 C 1.389355 2.127271 2.130115 0.000000 5 H 2.121262 3.056219 2.437165 1.075869 0.000000 6 C 2.413122 2.706228 3.378937 1.389314 2.121254 7 H 3.378954 3.757100 4.251592 2.130093 2.437198 8 H 2.706204 2.556866 3.757083 2.127240 3.056218 9 H 2.459675 2.547625 2.635473 3.481043 4.044892 10 C 2.022332 2.393400 2.459674 2.677766 3.201068 11 H 2.393397 3.106986 2.547622 2.777513 2.923225 12 C 2.677769 2.777521 3.481046 2.878904 3.574411 13 H 3.201070 2.923230 4.044895 3.574408 4.424896 14 C 3.148457 3.449412 4.038464 2.677671 3.200963 15 H 4.038488 4.166711 5.002112 3.480925 4.044741 16 H 3.449313 4.023751 4.166562 2.777335 2.923018 6 7 8 9 10 6 C 0.000000 7 H 1.075946 0.000000 8 H 1.074044 1.801377 0.000000 9 H 4.038461 5.002110 4.166560 0.000000 10 C 3.148452 4.038486 3.449308 1.075946 0.000000 11 H 3.449401 4.166703 4.023741 1.801390 1.074047 12 C 2.677669 3.480927 2.777333 2.130114 1.389355 13 H 3.200959 4.044742 2.923014 2.437169 2.121264 14 C 2.022225 2.459543 2.393272 3.378936 2.413121 15 H 2.459537 2.635226 2.547507 4.251595 3.378955 16 H 2.393271 2.547510 3.106864 3.757083 2.706205 11 12 13 14 15 11 H 0.000000 12 C 2.127269 0.000000 13 H 3.056220 1.075870 0.000000 14 C 2.706221 1.389315 2.121255 0.000000 15 H 3.757097 2.130096 2.437202 1.075947 0.000000 16 H 2.556862 2.127245 3.056222 1.074045 1.801379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978074 1.206556 0.256664 2 1 0 0.823742 1.278464 1.317130 3 1 0 1.302714 2.125757 -0.198683 4 6 0 1.412367 -0.000057 -0.277921 5 1 0 1.804831 -0.000074 -1.279652 6 6 0 0.977959 -1.206566 0.256700 7 1 0 1.302527 -2.125835 -0.198558 8 1 0 0.823537 -1.278402 1.317155 9 1 0 -1.302631 2.125807 0.198676 10 6 0 -0.978025 1.206592 -0.256664 11 1 0 -0.823689 1.278488 -1.317130 12 6 0 -1.412368 -0.000003 0.277922 13 1 0 -1.804829 -0.000005 1.279656 14 6 0 -0.978009 -1.206529 -0.256701 15 1 0 -1.302605 -2.125788 0.198560 16 1 0 -0.823586 -1.278374 -1.317156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886908 4.0301916 2.4697140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7025555918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321029 A.U. after 9 cycles Convg = 0.7270D-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 -0.000277071 0.000048572 -0.000156052 2 1 -0.000000825 0.000013908 0.000132219 3 1 0.000012811 0.000083448 -0.000024824 4 6 0.000060578 -0.000122910 0.000052888 5 1 -0.000011213 0.000039108 0.000004530 6 6 0.000213523 0.000157556 -0.000108346 7 1 -0.000042131 0.000068961 -0.000029908 8 1 -0.000019326 0.000002895 0.000133674 9 1 0.000043585 -0.000071286 0.000028768 10 6 -0.000249759 -0.000162526 0.000122889 11 1 0.000021260 -0.000009231 -0.000131444 12 6 0.000009718 0.000137655 -0.000049589 13 1 0.000006626 -0.000039976 -0.000005052 14 6 0.000244385 -0.000059219 0.000138308 15 1 -0.000012480 -0.000080372 0.000026076 16 1 0.000000317 -0.000006584 -0.000134135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277071 RMS 0.000104119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187718 RMS 0.000073851 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04106 0.00902 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02205 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15621 0.15875 0.19019 0.32295 0.32500 Eigenvalues --- 0.32921 0.33141 0.33630 0.34670 0.35682 Eigenvalues --- 0.36484 0.36488 0.37597 0.43861 0.45351 Eigenvalues --- 0.45416 0.458941000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00134 -0.00650 -0.10998 0.21966 0.37783 R6 R7 R8 R9 R10 1 0.10185 0.15522 0.10187 -0.02855 0.21967 R11 R12 R13 R14 R15 1 -0.00003 0.10982 0.15521 -0.02859 -0.15431 R16 R17 R18 R19 R20 1 0.02877 0.00639 0.00123 -0.15428 -0.37713 R21 R22 R23 R24 R25 1 -0.21986 -0.10159 -0.21981 0.02877 -0.10160 R26 R27 R28 R29 R30 1 -0.00650 -0.00134 -0.10997 -0.00003 0.10982 R31 R32 A1 A2 A3 1 0.00641 0.00123 0.02791 0.05765 0.05759 A4 A5 A6 A7 A8 1 0.01022 -0.00033 -0.00997 -0.05769 -0.05757 A9 A10 A11 A12 A13 1 -0.02765 0.02788 0.05762 0.05764 0.01022 A14 A15 A16 A17 A18 1 -0.00034 -0.00996 -0.05769 -0.05755 -0.02765 D1 D2 D3 D4 D5 1 -0.11397 -0.11175 0.15759 0.15981 0.15927 D6 D7 D8 D9 D10 1 -0.11181 0.15752 -0.11356 0.15759 0.15982 D11 D12 D13 D14 D15 1 -0.11397 -0.11175 0.15923 -0.11184 0.15748 D16 1 -0.11359 RFO step: Lambda0=1.184145757D-09 Lambda=-3.19952579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115324 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 R2 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R3 2.62550 -0.00019 0.00000 -0.00024 -0.00024 2.62526 R4 4.64811 -0.00006 0.00000 -0.00481 -0.00481 4.64330 R5 3.82165 0.00000 0.00000 -0.00303 -0.00303 3.81863 R6 4.52287 0.00001 0.00000 -0.00173 -0.00173 4.52114 R7 5.06025 0.00001 0.00000 -0.00141 -0.00141 5.05884 R8 4.52287 0.00001 0.00000 -0.00173 -0.00173 4.52114 R9 5.24875 -0.00005 0.00000 -0.00079 -0.00079 5.24796 R10 4.64811 -0.00006 0.00000 -0.00481 -0.00481 4.64330 R11 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R12 2.62542 -0.00016 0.00000 -0.00021 -0.00021 2.62522 R13 5.06024 0.00001 0.00000 -0.00140 -0.00140 5.05884 R14 5.24874 -0.00005 0.00000 -0.00078 -0.00078 5.24796 R15 5.06006 0.00002 0.00000 -0.00131 -0.00131 5.05876 R16 5.24840 -0.00005 0.00000 -0.00065 -0.00065 5.24775 R17 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R19 5.06006 0.00002 0.00000 -0.00130 -0.00130 5.05876 R20 3.82145 0.00000 0.00000 -0.00289 -0.00289 3.81856 R21 4.64785 -0.00006 0.00000 -0.00464 -0.00464 4.64321 R22 4.52263 0.00002 0.00000 -0.00160 -0.00160 4.52102 R23 4.64786 -0.00006 0.00000 -0.00466 -0.00466 4.64320 R24 5.24840 -0.00005 0.00000 -0.00065 -0.00065 5.24775 R25 4.52263 0.00002 0.00000 -0.00161 -0.00161 4.52102 R26 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R27 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R28 2.62550 -0.00019 0.00000 -0.00024 -0.00024 2.62526 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62542 -0.00016 0.00000 -0.00021 -0.00021 2.62522 R31 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 A1 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A2 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A3 2.07693 0.00000 0.00000 0.00011 0.00011 2.07703 A4 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A5 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A6 2.06274 0.00006 0.00000 0.00014 0.00014 2.06288 A7 2.07695 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A9 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A11 2.07693 0.00000 0.00000 0.00011 0.00011 2.07703 A12 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A13 2.06270 0.00007 0.00000 0.00017 0.00016 2.06286 A14 2.10411 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A15 2.06274 0.00006 0.00000 0.00014 0.00014 2.06288 A16 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A17 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07484 A18 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 D1 -2.87048 -0.00003 0.00000 -0.00078 -0.00078 -2.87127 D2 0.62324 0.00007 0.00000 0.00180 0.00180 0.62504 D3 -0.31472 -0.00001 0.00000 -0.00067 -0.00067 -0.31539 D4 -3.10418 0.00009 0.00000 0.00191 0.00191 -3.10227 D5 3.10423 -0.00008 0.00000 -0.00194 -0.00194 3.10229 D6 -0.62315 -0.00007 0.00000 -0.00182 -0.00181 -0.62496 D7 0.31478 0.00002 0.00000 0.00064 0.00064 0.31542 D8 2.87058 0.00003 0.00000 0.00076 0.00076 2.87135 D9 -0.31473 -0.00001 0.00000 -0.00066 -0.00066 -0.31539 D10 -3.10419 0.00009 0.00000 0.00192 0.00192 -3.10227 D11 -2.87049 -0.00003 0.00000 -0.00078 -0.00078 -2.87127 D12 0.62323 0.00007 0.00000 0.00180 0.00180 0.62504 D13 3.10423 -0.00008 0.00000 -0.00193 -0.00193 3.10230 D14 -0.62315 -0.00007 0.00000 -0.00182 -0.00182 -0.62497 D15 0.31478 0.00002 0.00000 0.00065 0.00065 0.31542 D16 2.87059 0.00003 0.00000 0.00075 0.00075 2.87134 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.598792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020594 0.087236 -0.003690 2 1 0 -0.006301 0.044783 1.069634 3 1 0 0.956830 0.060278 -0.452836 4 6 0 -1.090240 -0.481705 -0.683485 5 1 0 -0.983498 -0.662797 -1.738604 6 6 0 -2.373276 -0.423316 -0.154055 7 1 0 -3.189800 -0.839579 -0.717822 8 1 0 -2.499162 -0.496117 0.910313 9 1 0 0.377151 2.475183 0.417009 10 6 0 -0.439333 2.058916 -0.146811 11 1 0 -0.313420 2.131794 -1.211172 12 6 0 -1.722411 2.117277 0.382588 13 1 0 -1.829166 2.298367 1.437706 14 6 0 -2.792003 1.548326 -0.297233 15 1 0 -3.769455 1.575270 0.151854 16 1 0 -2.806236 1.590722 -1.370557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801604 0.000000 4 C 1.389229 2.127332 2.130127 0.000000 5 H 2.121241 3.056433 2.437399 1.075855 0.000000 6 C 2.412133 2.705384 3.378275 1.389204 2.121233 7 H 3.378289 3.756562 4.251411 2.130119 2.437420 8 H 2.705365 2.555839 3.756545 2.127313 3.056433 9 H 2.457128 2.545545 2.631430 3.479585 4.042890 10 C 2.020729 2.392486 2.457128 2.677024 3.199632 11 H 2.392484 3.106769 2.545543 2.777100 2.921803 12 C 2.677024 2.777103 3.479585 2.879386 3.574110 13 H 3.199634 2.921808 4.042891 3.574111 4.424093 14 C 3.146690 3.448058 4.036366 2.676980 3.199579 15 H 4.036384 4.164858 4.999862 3.479531 4.042812 16 H 3.447985 4.022947 4.164750 2.776989 2.921674 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801602 0.000000 9 H 4.036367 4.999863 4.164751 0.000000 10 C 3.146691 4.036384 3.447985 1.076019 0.000000 11 H 3.448056 4.164855 4.022945 1.801604 1.074258 12 C 2.676981 3.479530 2.776989 2.130127 1.389230 13 H 3.199581 4.042812 2.921674 2.437401 2.121242 14 C 2.020694 2.457077 2.392420 3.378275 2.412133 15 H 2.457080 2.631317 2.545496 4.251411 3.378288 16 H 2.392422 2.545496 3.106696 3.756544 2.705364 11 12 13 14 15 11 H 0.000000 12 C 2.127331 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705382 1.389204 2.121233 0.000000 15 H 3.756559 2.130117 2.437418 1.076019 0.000000 16 H 2.555836 2.127312 3.056431 1.074256 1.801601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977191 1.206072 0.256787 2 1 0 0.822952 1.277948 1.317482 3 1 0 1.300622 2.125693 -0.198742 4 6 0 1.412658 -0.000019 -0.277694 5 1 0 1.804275 -0.000027 -1.279742 6 6 0 0.977162 -1.206061 0.256811 7 1 0 1.300568 -2.125718 -0.198664 8 1 0 0.822852 -1.277891 1.317498 9 1 0 -1.300615 2.125698 0.198741 10 6 0 -0.977186 1.206075 -0.256787 11 1 0 -0.822945 1.277949 -1.317482 12 6 0 -1.412658 -0.000015 0.277694 13 1 0 -1.804276 -0.000022 1.279741 14 6 0 -0.977166 -1.206057 -0.256811 15 1 0 -1.300578 -2.125713 0.198662 16 1 0 -0.822858 -1.277887 -1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911912 4.0329332 2.4715669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571211317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 8 cycles Convg = 0.4422D-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 0.000064538 0.000036948 -0.000020421 2 1 0.000001649 -0.000000584 -0.000018124 3 1 -0.000010052 -0.000014528 0.000028531 4 6 0.000003955 0.000055803 0.000007849 5 1 -0.000000364 -0.000005618 0.000006671 6 6 -0.000086240 0.000000791 -0.000021146 7 1 0.000012765 -0.000010431 0.000029408 8 1 0.000001509 -0.000004780 -0.000017484 9 1 -0.000011661 0.000009834 -0.000029901 10 6 0.000070850 -0.000007668 0.000029078 11 1 -0.000000886 0.000000894 0.000018200 12 6 0.000027989 -0.000049020 -0.000005659 13 1 -0.000001696 0.000005184 -0.000006692 14 6 -0.000080172 -0.000036336 0.000010279 15 1 0.000010546 0.000015281 -0.000027732 16 1 -0.000002731 0.000004231 0.000017143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086240 RMS 0.000028863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059630 RMS 0.000022687 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04105 0.00527 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02096 0.02113 0.02205 0.02463 Eigenvalues --- 0.02559 0.02582 0.02773 0.02838 0.03426 Eigenvalues --- 0.05365 0.09743 0.13091 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19257 0.32303 0.32502 Eigenvalues --- 0.32924 0.33136 0.33777 0.34671 0.35681 Eigenvalues --- 0.36485 0.36488 0.37596 0.43868 0.45347 Eigenvalues --- 0.45666 0.458831000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00128 -0.00643 -0.11004 0.21928 0.37787 R6 R7 R8 R9 R10 1 0.10181 0.15546 0.10183 -0.02859 0.21929 R11 R12 R13 R14 R15 1 -0.00001 0.10970 0.15544 -0.02863 -0.15429 R16 R17 R18 R19 R20 1 0.02884 0.00646 0.00128 -0.15426 -0.37716 R21 R22 R23 R24 R25 1 -0.22017 -0.10164 -0.22013 0.02884 -0.10165 R26 R27 R28 R29 R30 1 -0.00644 -0.00128 -0.11003 -0.00001 0.10971 R31 R32 A1 A2 A3 1 0.00648 0.00129 0.02797 0.05773 0.05748 A4 A5 A6 A7 A8 1 0.01024 -0.00057 -0.00985 -0.05772 -0.05748 A9 A10 A11 A12 A13 1 -0.02754 0.02795 0.05751 0.05773 0.01024 A14 A15 A16 A17 A18 1 -0.00058 -0.00985 -0.05772 -0.05747 -0.02754 D1 D2 D3 D4 D5 1 -0.11414 -0.11161 0.15760 0.16012 0.15892 D6 D7 D8 D9 D10 1 -0.11189 0.15745 -0.11335 0.15760 0.16013 D11 D12 D13 D14 D15 1 -0.11414 -0.11161 0.15887 -0.11192 0.15741 D16 1 -0.11338 RFO step: Lambda0=1.922749113D-11 Lambda=-2.66613189D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026092 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R2 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R3 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R4 4.64330 0.00000 0.00000 -0.00057 -0.00057 4.64272 R5 3.81863 -0.00002 0.00000 -0.00146 -0.00146 3.81717 R6 4.52114 -0.00001 0.00000 -0.00107 -0.00107 4.52007 R7 5.05884 -0.00002 0.00000 -0.00108 -0.00108 5.05776 R8 4.52114 -0.00001 0.00000 -0.00107 -0.00107 4.52007 R9 5.24796 0.00001 0.00000 -0.00077 -0.00077 5.24720 R10 4.64330 0.00000 0.00000 -0.00057 -0.00057 4.64273 R11 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R12 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R13 5.05884 -0.00002 0.00000 -0.00108 -0.00108 5.05776 R14 5.24796 0.00001 0.00000 -0.00076 -0.00076 5.24720 R15 5.05876 -0.00001 0.00000 -0.00104 -0.00104 5.05772 R16 5.24775 0.00001 0.00000 -0.00065 -0.00065 5.24710 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 5.05876 -0.00001 0.00000 -0.00104 -0.00104 5.05772 R20 3.81856 -0.00002 0.00000 -0.00144 -0.00144 3.81712 R21 4.64321 0.00000 0.00000 -0.00053 -0.00053 4.64267 R22 4.52102 -0.00001 0.00000 -0.00099 -0.00099 4.52003 R23 4.64320 0.00000 0.00000 -0.00053 -0.00053 4.64268 R24 5.24775 0.00001 0.00000 -0.00064 -0.00064 5.24710 R25 4.52102 -0.00001 0.00000 -0.00099 -0.00099 4.52003 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R28 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 A1 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A3 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A4 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A12 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A16 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A17 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -2.87127 0.00001 0.00000 0.00046 0.00046 -2.87080 D2 0.62504 -0.00001 0.00000 0.00031 0.00031 0.62535 D3 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D4 -3.10227 -0.00003 0.00000 -0.00046 -0.00046 -3.10273 D5 3.10229 0.00003 0.00000 0.00046 0.00046 3.10275 D6 -0.62496 0.00002 0.00000 -0.00037 -0.00037 -0.62533 D7 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D8 2.87135 -0.00001 0.00000 -0.00052 -0.00052 2.87083 D9 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D10 -3.10227 -0.00003 0.00000 -0.00046 -0.00046 -3.10273 D11 -2.87127 0.00001 0.00000 0.00046 0.00046 -2.87080 D12 0.62504 -0.00001 0.00000 0.00031 0.00031 0.62535 D13 3.10230 0.00003 0.00000 0.00046 0.00046 3.10275 D14 -0.62497 0.00002 0.00000 -0.00036 -0.00036 -0.62533 D15 0.31542 0.00000 0.00000 0.00030 0.00030 0.31572 D16 2.87134 -0.00001 0.00000 -0.00051 -0.00051 2.87083 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.332830D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,10) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,14) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,12) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,12) 2.777 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8794 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0053 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1931 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4917 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1945 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0066 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8799 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.827 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0053 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1932 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1944 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0065 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8798 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5114 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8121 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0707 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7471 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7483 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -35.8078 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 18.0721 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 164.516 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0707 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7472 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5115 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.812 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7485 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.808 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0723 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020594 0.087236 -0.003690 2 1 0 -0.006301 0.044783 1.069634 3 1 0 0.956830 0.060278 -0.452836 4 6 0 -1.090240 -0.481705 -0.683485 5 1 0 -0.983498 -0.662797 -1.738604 6 6 0 -2.373276 -0.423316 -0.154055 7 1 0 -3.189800 -0.839579 -0.717822 8 1 0 -2.499162 -0.496117 0.910313 9 1 0 0.377151 2.475183 0.417009 10 6 0 -0.439333 2.058916 -0.146811 11 1 0 -0.313420 2.131794 -1.211172 12 6 0 -1.722411 2.117277 0.382588 13 1 0 -1.829166 2.298367 1.437706 14 6 0 -2.792003 1.548326 -0.297233 15 1 0 -3.769455 1.575270 0.151854 16 1 0 -2.806236 1.590722 -1.370557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801604 0.000000 4 C 1.389229 2.127332 2.130127 0.000000 5 H 2.121241 3.056433 2.437399 1.075855 0.000000 6 C 2.412133 2.705384 3.378275 1.389204 2.121233 7 H 3.378289 3.756562 4.251411 2.130119 2.437420 8 H 2.705365 2.555839 3.756545 2.127313 3.056433 9 H 2.457128 2.545545 2.631430 3.479585 4.042890 10 C 2.020729 2.392486 2.457128 2.677024 3.199632 11 H 2.392484 3.106769 2.545543 2.777100 2.921803 12 C 2.677024 2.777103 3.479585 2.879386 3.574110 13 H 3.199634 2.921808 4.042891 3.574111 4.424093 14 C 3.146690 3.448058 4.036366 2.676980 3.199579 15 H 4.036384 4.164858 4.999862 3.479531 4.042812 16 H 3.447985 4.022947 4.164750 2.776989 2.921674 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801602 0.000000 9 H 4.036367 4.999863 4.164751 0.000000 10 C 3.146691 4.036384 3.447985 1.076019 0.000000 11 H 3.448056 4.164855 4.022945 1.801604 1.074258 12 C 2.676981 3.479530 2.776989 2.130127 1.389230 13 H 3.199581 4.042812 2.921674 2.437401 2.121242 14 C 2.020694 2.457077 2.392420 3.378275 2.412133 15 H 2.457080 2.631317 2.545496 4.251411 3.378288 16 H 2.392422 2.545496 3.106696 3.756544 2.705364 11 12 13 14 15 11 H 0.000000 12 C 2.127331 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705382 1.389204 2.121233 0.000000 15 H 3.756559 2.130117 2.437418 1.076019 0.000000 16 H 2.555836 2.127312 3.056431 1.074256 1.801601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977191 1.206072 0.256787 2 1 0 0.822952 1.277948 1.317482 3 1 0 1.300622 2.125693 -0.198742 4 6 0 1.412658 -0.000019 -0.277694 5 1 0 1.804275 -0.000027 -1.279742 6 6 0 0.977162 -1.206061 0.256811 7 1 0 1.300568 -2.125718 -0.198664 8 1 0 0.822852 -1.277891 1.317498 9 1 0 -1.300615 2.125698 0.198741 10 6 0 -0.977186 1.206075 -0.256787 11 1 0 -0.822945 1.277949 -1.317482 12 6 0 -1.412658 -0.000015 0.277694 13 1 0 -1.804276 -0.000022 1.279741 14 6 0 -0.977166 -1.206057 -0.256811 15 1 0 -1.300578 -2.125713 0.198662 16 1 0 -0.822858 -1.277887 -1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911912 4.0329332 2.4715669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373075 0.397084 0.387643 0.438440 -0.042371 -0.112912 2 H 0.397084 0.474367 -0.024065 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024065 0.471784 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049729 -0.044494 5.303676 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112912 0.000555 0.003388 0.438441 -0.042372 5.373116 7 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 8 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397087 9 H -0.010559 -0.000563 -0.000292 0.001082 -0.000016 0.000187 10 C 0.093350 -0.020983 -0.010559 -0.055760 0.000216 -0.018473 11 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 12 C -0.055759 -0.006379 0.001082 -0.052595 0.000010 -0.055768 13 H 0.000216 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018473 0.000461 0.000187 -0.055768 0.000216 0.093328 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010560 16 H 0.000461 -0.000005 -0.000011 -0.006381 0.000398 -0.020987 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093350 -0.020983 -0.055759 2 H -0.000042 0.001855 -0.000563 -0.020983 0.000958 -0.006379 3 H -0.000062 -0.000042 -0.000292 -0.010559 -0.000563 0.001082 4 C -0.044493 -0.049729 0.001082 -0.055760 -0.006379 -0.052595 5 H -0.002378 0.002274 -0.000016 0.000216 0.000397 0.000010 6 C 0.387645 0.397087 0.000187 -0.018473 0.000461 -0.055768 7 H 0.471778 -0.024065 0.000000 0.000187 -0.000011 0.001082 8 H -0.024065 0.474364 -0.000011 0.000461 -0.000005 -0.006381 9 H 0.000000 -0.000011 0.471784 0.387643 -0.024065 -0.044494 10 C 0.000187 0.000461 0.387643 5.373074 0.397084 0.438440 11 H -0.000011 -0.000005 -0.024065 0.397084 0.474367 -0.049729 12 C 0.001082 -0.006381 -0.044494 0.438440 -0.049729 5.303676 13 H -0.000016 0.000398 -0.002378 -0.042371 0.002274 0.407697 14 C -0.010561 -0.020988 0.003388 -0.112912 0.000555 0.438441 15 H -0.000292 -0.000563 -0.000062 0.003388 -0.000042 -0.044493 16 H -0.000563 0.000958 -0.000042 0.000555 0.001855 -0.049729 13 14 15 16 1 C 0.000216 -0.018473 0.000187 0.000461 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055768 0.001082 -0.006381 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093328 -0.010560 -0.020987 7 H -0.000016 -0.010561 -0.000292 -0.000563 8 H 0.000398 -0.020988 -0.000563 0.000958 9 H -0.002378 0.003388 -0.000062 -0.000042 10 C -0.042371 -0.112912 0.003388 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407697 0.438441 -0.044493 -0.049729 13 H 0.468710 -0.042372 -0.002378 0.002274 14 C -0.042372 5.373116 0.387645 0.397087 15 H -0.002378 0.387645 0.471778 -0.024065 16 H 0.002274 0.397087 -0.024065 0.474364 Mulliken atomic charges: 1 1 C -0.433341 2 H 0.223826 3 H 0.218397 4 C -0.225100 5 H 0.207336 6 C -0.433351 7 H 0.218402 8 H 0.223831 9 H 0.218398 10 C -0.433341 11 H 0.223826 12 C -0.225100 13 H 0.207336 14 C -0.433351 15 H 0.218402 16 H 0.223831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017764 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 H 0.000000 12 C -0.017764 13 H 0.000000 14 C 0.008881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7212 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0001 XXXZ= -13.2387 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317571211317D+02 E-N=-1.001855034188D+03 KE= 2.312267165769D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,1,B8,4,A7,6,D6,0 C,1,B9,4,A8,6,D7,0 H,10,B10,1,A9,4,D8,0 C,10,B11,1,A10,4,D9,0 H,12,B12,10,A11,1,D10,0 C,12,B13,10,A12,1,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07425762 B2=1.07601924 B3=1.38922948 B4=1.07585494 B5=1.38920444 B6=1.07601965 B7=1.07425619 B8=2.45712822 B9=2.02072949 B10=1.07425764 B11=1.38922965 B12=1.07585481 B13=1.38920415 B14=1.07601933 B15=1.07425592 A1=113.82695623 A2=118.87939307 A3=118.1931251 A4=120.49169769 A5=119.00656943 A6=118.87989857 A7=127.33139553 A8=101.85218212 A9=96.43520818 A10=101.8522042 A11=118.19318419 A12=120.49167429 A13=119.00651144 A14=118.87981343 D1=148.09519396 D2=-164.5113953 D3=35.81213046 D4=177.74831244 D5=-35.80783999 D6=-67.30997137 D7=-68.46071566 D8=-66.369772 D9=54.98172228 D10=91.21581867 D11=-68.46064951 D12=177.74849079 D13=-35.80804364 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||cope chair transiti on state frozen coord set part 2||0,1|C,-0.0205940617,0.0872362206,-0. 0036895692|H,-0.0063006511,0.0447826807,1.0696336995|H,0.9568300799,0. 0602781953,-0.4528362244|C,-1.090239559,-0.4817054659,-0.683485439|H,- 0.9834983298,-0.662797004,-1.7386044025|C,-2.3732761938,-0.423315754,- 0.1540549846|H,-3.1897996246,-0.8395789122,-0.7178215743|H,-2.49916163 17,-0.4961171834,0.9103129802|H,0.3771510271,2.4751831434,0.4170091735 |C,-0.4393330454,2.0589161237,-0.1468107853|H,-0.3134198345,2.13179444 17,-1.2111716666|C,-1.722411275,2.1172774666,0.3825881613|H,-1.8291664 754,2.2983673161,1.4377058599|C,-2.7920029867,1.5483264343,-0.29723274 63|H,-3.7694552948,1.5752697776,0.1518536943|H,-2.8062363234,1.5907221 313,-1.370557398||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6193224|R MSD=4.422e-009|RMSF=2.886e-005|Thermal=0.|Dipole=-0.0000225,-0.0000045 ,-0.0000015|PG=C01 [X(C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 18:54:11 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------------------------------- cope chair transition state frozen coord set part 2 --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: C:\g03W\Scratch\cope_chair_trans_frozen_coord_set_part_2.chk Charge = 0 Multiplicity = 1 C,0,-0.0205940617,0.0872362206,-0.0036895692 H,0,-0.0063006511,0.0447826807,1.0696336995 H,0,0.9568300799,0.0602781953,-0.4528362244 C,0,-1.090239559,-0.4817054659,-0.683485439 H,0,-0.9834983298,-0.662797004,-1.7386044025 C,0,-2.3732761938,-0.423315754,-0.1540549846 H,0,-3.1897996246,-0.8395789122,-0.7178215743 H,0,-2.4991616317,-0.4961171834,0.9103129802 H,0,0.3771510271,2.4751831434,0.4170091735 C,0,-0.4393330454,2.0589161237,-0.1468107853 H,0,-0.3134198345,2.1317944417,-1.2111716666 C,0,-1.722411275,2.1172774666,0.3825881613 H,0,-1.8291664754,2.2983673161,1.4377058599 C,0,-2.7920029867,1.5483264343,-0.2972327463 H,0,-3.7694552948,1.5752697776,0.1518536943 H,0,-2.8062363234,1.5907221313,-1.370557398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4571 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.677 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.677 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.777 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.827 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8794 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0053 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1931 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4917 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1945 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0066 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8799 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.827 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0053 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8793 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1932 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4917 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1944 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0065 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8798 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5114 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8121 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0707 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7471 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 177.7483 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -35.8078 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 18.0721 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 164.516 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.0707 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.7472 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5115 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.812 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 177.7485 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -35.808 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0723 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.5157 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020594 0.087236 -0.003690 2 1 0 -0.006301 0.044783 1.069634 3 1 0 0.956830 0.060278 -0.452836 4 6 0 -1.090240 -0.481705 -0.683485 5 1 0 -0.983498 -0.662797 -1.738604 6 6 0 -2.373276 -0.423316 -0.154055 7 1 0 -3.189800 -0.839579 -0.717822 8 1 0 -2.499162 -0.496117 0.910313 9 1 0 0.377151 2.475183 0.417009 10 6 0 -0.439333 2.058916 -0.146811 11 1 0 -0.313420 2.131794 -1.211172 12 6 0 -1.722411 2.117277 0.382588 13 1 0 -1.829166 2.298367 1.437706 14 6 0 -2.792003 1.548326 -0.297233 15 1 0 -3.769455 1.575270 0.151854 16 1 0 -2.806236 1.590722 -1.370557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801604 0.000000 4 C 1.389229 2.127332 2.130127 0.000000 5 H 2.121241 3.056433 2.437399 1.075855 0.000000 6 C 2.412133 2.705384 3.378275 1.389204 2.121233 7 H 3.378289 3.756562 4.251411 2.130119 2.437420 8 H 2.705365 2.555839 3.756545 2.127313 3.056433 9 H 2.457128 2.545545 2.631430 3.479585 4.042890 10 C 2.020729 2.392486 2.457128 2.677024 3.199632 11 H 2.392484 3.106769 2.545543 2.777100 2.921803 12 C 2.677024 2.777103 3.479585 2.879386 3.574110 13 H 3.199634 2.921808 4.042891 3.574111 4.424093 14 C 3.146690 3.448058 4.036366 2.676980 3.199579 15 H 4.036384 4.164858 4.999862 3.479531 4.042812 16 H 3.447985 4.022947 4.164750 2.776989 2.921674 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801602 0.000000 9 H 4.036367 4.999863 4.164751 0.000000 10 C 3.146691 4.036384 3.447985 1.076019 0.000000 11 H 3.448056 4.164855 4.022945 1.801604 1.074258 12 C 2.676981 3.479530 2.776989 2.130127 1.389230 13 H 3.199581 4.042812 2.921674 2.437401 2.121242 14 C 2.020694 2.457077 2.392420 3.378275 2.412133 15 H 2.457080 2.631317 2.545496 4.251411 3.378288 16 H 2.392422 2.545496 3.106696 3.756544 2.705364 11 12 13 14 15 11 H 0.000000 12 C 2.127331 0.000000 13 H 3.056434 1.075855 0.000000 14 C 2.705382 1.389204 2.121233 0.000000 15 H 3.756559 2.130117 2.437418 1.076019 0.000000 16 H 2.555836 2.127312 3.056431 1.074256 1.801601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977191 1.206072 0.256787 2 1 0 0.822952 1.277948 1.317482 3 1 0 1.300622 2.125693 -0.198742 4 6 0 1.412658 -0.000019 -0.277694 5 1 0 1.804275 -0.000027 -1.279742 6 6 0 0.977162 -1.206061 0.256811 7 1 0 1.300568 -2.125718 -0.198664 8 1 0 0.822852 -1.277891 1.317498 9 1 0 -1.300615 2.125698 0.198741 10 6 0 -0.977186 1.206075 -0.256787 11 1 0 -0.822945 1.277949 -1.317482 12 6 0 -1.412658 -0.000015 0.277694 13 1 0 -1.804276 -0.000022 1.279741 14 6 0 -0.977166 -1.206057 -0.256811 15 1 0 -1.300578 -2.125713 0.198662 16 1 0 -0.822858 -1.277887 -1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911912 4.0329332 2.4715669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571211317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\g03W\Scratch\cope_chair_trans_frozen_coord_set_part_2.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 1 cycles Convg = 0.1386D-08 -V/T = 2.0017 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= 4652182. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.68D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373075 0.397084 0.387643 0.438439 -0.042371 -0.112912 2 H 0.397084 0.474367 -0.024065 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024065 0.471784 -0.044494 -0.002378 0.003388 4 C 0.438439 -0.049729 -0.044494 5.303676 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112912 0.000555 0.003388 0.438441 -0.042372 5.373116 7 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 8 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397087 9 H -0.010559 -0.000563 -0.000292 0.001082 -0.000016 0.000187 10 C 0.093350 -0.020983 -0.010559 -0.055760 0.000216 -0.018473 11 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 12 C -0.055759 -0.006379 0.001082 -0.052595 0.000010 -0.055768 13 H 0.000216 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018473 0.000461 0.000187 -0.055768 0.000216 0.093328 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010560 16 H 0.000461 -0.000005 -0.000011 -0.006381 0.000398 -0.020987 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093350 -0.020983 -0.055759 2 H -0.000042 0.001855 -0.000563 -0.020983 0.000958 -0.006379 3 H -0.000062 -0.000042 -0.000292 -0.010559 -0.000563 0.001082 4 C -0.044493 -0.049729 0.001082 -0.055760 -0.006379 -0.052595 5 H -0.002378 0.002274 -0.000016 0.000216 0.000397 0.000010 6 C 0.387645 0.397087 0.000187 -0.018473 0.000461 -0.055768 7 H 0.471778 -0.024065 0.000000 0.000187 -0.000011 0.001082 8 H -0.024065 0.474364 -0.000011 0.000461 -0.000005 -0.006381 9 H 0.000000 -0.000011 0.471784 0.387643 -0.024065 -0.044494 10 C 0.000187 0.000461 0.387643 5.373074 0.397084 0.438440 11 H -0.000011 -0.000005 -0.024065 0.397084 0.474367 -0.049729 12 C 0.001082 -0.006381 -0.044494 0.438440 -0.049729 5.303676 13 H -0.000016 0.000398 -0.002378 -0.042371 0.002274 0.407697 14 C -0.010560 -0.020988 0.003388 -0.112912 0.000555 0.438441 15 H -0.000292 -0.000563 -0.000062 0.003388 -0.000042 -0.044493 16 H -0.000563 0.000958 -0.000042 0.000555 0.001855 -0.049729 13 14 15 16 1 C 0.000216 -0.018473 0.000187 0.000461 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055768 0.001082 -0.006381 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093328 -0.010560 -0.020987 7 H -0.000016 -0.010560 -0.000292 -0.000563 8 H 0.000398 -0.020988 -0.000563 0.000958 9 H -0.002378 0.003388 -0.000062 -0.000042 10 C -0.042371 -0.112912 0.003388 0.000555 11 H 0.002274 0.000555 -0.000042 0.001855 12 C 0.407697 0.438441 -0.044493 -0.049729 13 H 0.468710 -0.042372 -0.002378 0.002274 14 C -0.042372 5.373116 0.387645 0.397087 15 H -0.002378 0.387645 0.471778 -0.024065 16 H 0.002274 0.397087 -0.024065 0.474364 Mulliken atomic charges: 1 1 C -0.433341 2 H 0.223826 3 H 0.218397 4 C -0.225100 5 H 0.207336 6 C -0.433351 7 H 0.218402 8 H 0.223831 9 H 0.218398 10 C -0.433341 11 H 0.223826 12 C -0.225100 13 H 0.207336 14 C -0.433351 15 H 0.218402 16 H 0.223831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017764 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 H 0.000000 12 C -0.017764 13 H 0.000000 14 C 0.008881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084156 2 H -0.009692 3 H 0.017969 4 C -0.212339 5 H 0.027470 6 C 0.084148 7 H 0.017976 8 H -0.009688 9 H 0.017969 10 C 0.084156 11 H -0.009692 12 C -0.212339 13 H 0.027470 14 C 0.084148 15 H 0.017976 16 H -0.009688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092433 2 H 0.000000 3 H 0.000000 4 C -0.184869 5 H 0.000000 6 C 0.092436 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092433 11 H 0.000000 12 C -0.184869 13 H 0.000000 14 C 0.092436 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7212 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0001 XXXZ= -13.2387 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317571211317D+02 E-N=-1.001855034719D+03 KE= 2.312267167426D+02 Exact polarizability: 64.161 0.000 70.940 -5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7592 -4.0542 -2.8292 0.0002 0.0003 0.0007 Low frequencies --- 5.8074 209.5283 395.8814 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399299 2.5556499 0.4524106 Diagonal vibrational hyperpolarizability: 0.0000324 0.0049148 0.0000238 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 A Frequencies -- -817.7592 209.5283 395.8814 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9379 Depolar (P) -- 0.1816 0.7473 0.3828 Depolar (U) -- 0.3074 0.8554 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 10 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1693 422.1400 497.2009 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2310 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 10 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1344 574.6896 876.2677 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5938 Raman Activ -- 0.0000 36.1905 0.0000 Depolar (P) -- 0.7500 0.7495 0.7221 Depolar (U) -- 0.8571 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7709 905.3111 909.7458 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0001 30.1386 0.0000 Raman Activ -- 9.7583 0.0000 0.7396 Depolar (P) -- 0.7221 0.5139 0.7500 Depolar (U) -- 0.8386 0.6790 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 10 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 11 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1939 1087.3464 1097.2635 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5003 0.0000 38.4785 Raman Activ -- 0.0000 36.3436 0.0000 Depolar (P) -- 0.2045 0.1283 0.7398 Depolar (U) -- 0.3395 0.2275 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 10 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5122 1135.4929 1137.3101 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2565 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7494 0.0970 Depolar (U) -- 0.8571 0.8568 0.1768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 10 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0238 1221.9497 1247.3397 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9492 12.5545 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 0.19 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 10 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 11 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 -0.19 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 15 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1060 1367.9018 1391.6116 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8775 Depolar (P) -- 0.7499 0.3191 0.2105 Depolar (U) -- 0.8571 0.4838 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 10 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 11 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9081 1414.4681 1575.2739 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0000 1.1763 4.9143 Raman Activ -- 26.1147 0.0011 0.0000 Depolar (P) -- 0.7500 0.7500 0.1738 Depolar (U) -- 0.8571 0.8571 0.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 10 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9763 1677.7406 1679.4855 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5101 Raman Activ -- 18.3175 0.0002 0.0000 Depolar (P) -- 0.7500 0.7496 0.7499 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 11 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7300 1732.1113 3298.9795 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9861 Raman Activ -- 18.7558 3.3453 0.0010 Depolar (P) -- 0.7470 0.7500 0.7476 Depolar (U) -- 0.8552 0.8571 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 2 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 10 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.4461 3303.8074 3305.8171 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0004 0.0001 42.2002 Raman Activ -- 48.7055 150.1079 0.0002 Depolar (P) -- 0.7500 0.2654 0.4816 Depolar (U) -- 0.8571 0.4195 0.6501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 3 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 9 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8172 3319.3777 3372.3038 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5556 0.0000 6.2262 Raman Activ -- 0.0000 319.1466 0.0000 Depolar (P) -- 0.1668 0.1424 0.5520 Depolar (U) -- 0.2860 0.2493 0.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 9 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 11 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3377.9451 3378.2961 3382.8277 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3180 Raman Activ -- 124.6613 93.1520 0.0000 Depolar (P) -- 0.6440 0.7500 0.7343 Depolar (U) -- 0.7835 0.8571 0.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 9 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 10 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 11 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.08779 447.50089 730.20124 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.46 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.44 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814361D-57 -57.089183 -131.452701 Total V=0 0.129360D+14 13.111800 30.191034 Vib (Bot) 0.217175D-69 -69.663190 -160.405422 Vib (Bot) 1 0.948100D+00 -0.023146 -0.053295 Vib (Bot) 2 0.451580D+00 -0.345266 -0.795003 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869492 Vib (Bot) 4 0.415269D+00 -0.381670 -0.878828 Vib (Bot) 5 0.331377D+00 -0.479678 -1.104498 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266564D+00 -0.574198 -1.322139 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157186D+01 0.196415 0.452263 Vib (V=0) 2 0.117374D+01 0.069572 0.160194 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064542 0.000036971 -0.000020418 2 1 0.000001648 -0.000000585 -0.000018123 3 1 -0.000010052 -0.000014530 0.000028531 4 6 0.000003939 0.000055800 0.000007850 5 1 -0.000000363 -0.000005620 0.000006670 6 6 -0.000086233 0.000000783 -0.000021147 7 1 0.000012767 -0.000010430 0.000029407 8 1 0.000001509 -0.000004777 -0.000017484 9 1 -0.000011662 0.000009836 -0.000029901 10 6 0.000070864 -0.000007687 0.000029075 11 1 -0.000000887 0.000000894 0.000018198 12 6 0.000027973 -0.000049024 -0.000005662 13 1 -0.000001696 0.000005186 -0.000006690 14 6 -0.000080169 -0.000036326 0.000010281 15 1 0.000010548 0.000015280 -0.000027731 16 1 -0.000002729 0.000004228 0.000017143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086233 RMS 0.000028863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059622 RMS 0.000022687 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01127 -0.01564 -0.13945 0.19670 0.37805 R6 R7 R8 R9 R10 1 0.09500 0.13743 0.09500 -0.05202 0.19670 R11 R12 R13 R14 R15 1 0.00000 0.13944 0.13743 -0.05202 -0.13745 R16 R17 R18 R19 R20 1 0.05201 0.01564 0.01127 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.19669 -0.09499 -0.19669 0.05202 -0.09499 R26 R27 R28 R29 R30 1 -0.01564 -0.01127 -0.13945 0.00000 0.13944 R31 R32 A1 A2 A3 1 0.01564 0.01127 0.01759 0.06773 0.06342 A4 A5 A6 A7 A8 1 0.02053 0.00000 -0.02054 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 0.01759 0.06342 0.06773 0.02053 A14 A15 A16 A17 A18 1 0.00000 -0.02054 -0.06342 -0.06772 -0.01758 D1 D2 D3 D4 D5 1 -0.11638 -0.11230 0.16214 0.16622 0.16623 D6 D7 D8 D9 D10 1 -0.11230 0.16215 -0.11638 0.16214 0.16622 D11 D12 D13 D14 D15 1 -0.11638 -0.11230 0.16623 -0.11230 0.16215 D16 1 -0.11638 Angle between quadratic step and forces= 61.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016014 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R2 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R3 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R4 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R5 3.81863 -0.00002 0.00000 -0.00056 -0.00056 3.81806 R6 4.52114 -0.00001 0.00000 -0.00044 -0.00044 4.52070 R7 5.05884 -0.00002 0.00000 -0.00050 -0.00050 5.05834 R8 4.52114 -0.00001 0.00000 -0.00044 -0.00044 4.52070 R9 5.24796 0.00001 0.00000 -0.00043 -0.00043 5.24753 R10 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R11 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62522 0.00006 0.00000 0.00012 0.00012 2.62534 R13 5.05884 -0.00002 0.00000 -0.00050 -0.00050 5.05834 R14 5.24796 0.00001 0.00000 -0.00043 -0.00043 5.24753 R15 5.05876 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R16 5.24775 0.00001 0.00000 -0.00022 -0.00022 5.24753 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05876 -0.00001 0.00000 -0.00042 -0.00042 5.05834 R20 3.81856 -0.00002 0.00000 -0.00050 -0.00050 3.81806 R21 4.64321 0.00000 0.00000 0.00010 0.00010 4.64331 R22 4.52102 -0.00001 0.00000 -0.00032 -0.00032 4.52070 R23 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R24 5.24775 0.00001 0.00000 -0.00022 -0.00022 5.24753 R25 4.52102 -0.00001 0.00000 -0.00032 -0.00032 4.52070 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.62522 0.00006 0.00000 0.00012 0.00012 2.62534 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A2 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A3 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A4 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A5 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A6 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A7 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A11 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A12 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A13 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A14 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A15 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A16 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A17 2.07484 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -2.87127 0.00001 0.00000 0.00023 0.00023 -2.87103 D2 0.62504 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D3 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D4 -3.10227 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D5 3.10229 0.00003 0.00000 0.00039 0.00039 3.10268 D6 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D7 0.31542 0.00000 0.00000 0.00015 0.00015 0.31556 D8 2.87135 -0.00001 0.00000 -0.00031 -0.00031 2.87103 D9 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D10 -3.10227 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D11 -2.87127 0.00001 0.00000 0.00023 0.00023 -2.87103 D12 0.62504 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D13 3.10230 0.00003 0.00000 0.00039 0.00039 3.10268 D14 -0.62497 0.00002 0.00000 -0.00006 -0.00006 -0.62503 D15 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D16 2.87134 -0.00001 0.00000 -0.00031 -0.00031 2.87103 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-8.529945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,10) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,10) 2.677 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,14) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,12) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,12) 2.777 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8794 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0053 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1931 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4917 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1945 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0066 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8799 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.827 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0053 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1932 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1944 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0065 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8798 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5114 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8121 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0707 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7471 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 177.7483 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -35.8078 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 18.0721 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 164.516 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0707 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7472 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5115 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.812 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7485 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.808 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0723 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||cope chair transition state frozen coord set part 2||0,1|C,-0.0205940617,0.0872362206,-0.003 6895692|H,-0.0063006511,0.0447826807,1.0696336995|H,0.9568300799,0.060 2781953,-0.4528362244|C,-1.090239559,-0.4817054659,-0.683485439|H,-0.9 834983298,-0.662797004,-1.7386044025|C,-2.3732761938,-0.423315754,-0.1 540549846|H,-3.1897996246,-0.8395789122,-0.7178215743|H,-2.4991616317, -0.4961171834,0.9103129802|H,0.3771510271,2.4751831434,0.4170091735|C, -0.4393330454,2.0589161237,-0.1468107853|H,-0.3134198345,2.1317944417, -1.2111716666|C,-1.722411275,2.1172774666,0.3825881613|H,-1.8291664754 ,2.2983673161,1.4377058599|C,-2.7920029867,1.5483264343,-0.2972327463| 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 18:55:00 2010.