Entering Link 1 = C:\G03W\l1.exe PID= 3236. 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 08-Dec-2010 ****************************************** %mem=250MB %chk=H:\Year 3\Computational Lab\Module 3\Cope Rearrangement\hexadiene anti1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- hexadiene anti1 opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38696 4.22484 -0.2319 C 0.02292 3.66414 0.93179 H -0.92811 5.14782 -0.21962 H -0.16943 3.74455 -1.16298 H -0.18468 4.15082 1.86182 C 0.81641 2.34443 0.91336 C -0.16476 1.16188 1.01572 H 1.51425 2.32741 1.7243 H 1.32444 2.24993 -0.02359 H -0.67279 1.25638 1.95266 H -0.8626 1.1789 0.20478 C 0.62873 -0.15784 0.99728 C 1.04708 -0.68073 -0.18091 H 0.87014 -0.65001 1.91619 H 1.60848 -1.59155 -0.19271 H 0.816 -0.18276 -1.09934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.9666 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0075 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0097 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.2067 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9136 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.3177 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.6669 estimate D2E/DX2 ! ! A11 A(7,6,9) 107.0307 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.6454 estimate D2E/DX2 ! ! A13 A(6,7,10) 107.0307 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.6669 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.2067 estimate D2E/DX2 ! ! A16 A(10,7,11) 110.6454 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.3177 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9136 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.7318 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.2682 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.2682 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.7318 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -91.23 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 147.1888 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 25.5631 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 90.2341 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -31.3471 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -152.9728 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -61.7654 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 58.8759 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.3587 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.8759 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -59.3587 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 61.7654 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -81.37 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 97.1659 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 161.8369 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -19.6272 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 40.2112 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -141.2529 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.2682 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.2682 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386958 4.224837 -0.231903 2 6 0 0.022923 3.664142 0.931792 3 1 0 -0.928113 5.147822 -0.219623 4 1 0 -0.169426 3.744551 -1.162980 5 1 0 -0.184680 4.150816 1.861819 6 6 0 0.816409 2.344430 0.913360 7 6 0 -0.164757 1.161875 1.015716 8 1 0 1.514252 2.327408 1.724301 9 1 0 1.324443 2.249929 -0.023588 10 1 0 -0.672791 1.256377 1.952664 11 1 0 -0.862600 1.178897 0.204775 12 6 0 0.628728 -0.157837 0.997284 13 6 0 1.047083 -0.680729 -0.180905 14 1 0 0.870139 -0.650007 1.916191 15 1 0 1.608480 -1.591550 -0.192710 16 1 0 0.815999 -0.182758 -1.099342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.104772 1.070000 2.424688 3.051997 0.000000 6 C 2.509114 1.540000 3.490847 2.691355 2.272616 7 C 3.314765 2.510699 4.242234 3.378898 3.106453 8 H 3.322886 2.153831 4.206984 3.630351 2.496016 9 H 2.621556 2.146324 3.675626 2.400781 3.073367 10 H 3.696727 2.706203 4.464008 4.018908 2.936713 11 H 3.113628 2.736631 3.992089 2.988950 3.469535 12 C 4.663728 3.870247 5.661681 4.531271 4.469177 13 C 5.111131 4.600533 6.154259 4.693342 5.388301 14 H 5.473455 4.505408 6.435079 5.465723 4.915639 15 H 6.149282 5.603641 7.200983 5.707568 6.356986 16 H 4.650425 4.421891 5.677228 4.049551 5.343191 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.163246 0.000000 9 H 1.070000 2.117010 1.759871 0.000000 10 H 2.117010 1.070000 2.445898 2.980212 0.000000 11 H 2.163246 1.070000 3.045893 2.445898 1.759871 12 C 2.510699 1.540000 2.736631 2.706203 2.146324 13 C 3.225246 2.509114 3.591232 2.947954 3.355960 14 H 3.158356 2.272616 3.052328 3.518347 2.452807 15 H 4.164457 3.490847 4.363719 3.855676 4.232908 16 H 3.230735 2.691355 3.842063 2.708085 3.688136 11 12 13 14 15 11 H 0.000000 12 C 2.153831 0.000000 13 C 2.693297 1.355200 0.000000 14 H 3.045689 1.070000 2.104772 0.000000 15 H 3.733578 2.105120 1.070000 2.424688 0.000000 16 H 2.524385 2.105120 1.070000 3.051997 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575736 0.737185 -0.174612 2 6 0 -1.916866 -0.401735 0.149918 3 1 0 -3.596568 0.692746 -0.492144 4 1 0 -2.075115 1.680859 -0.113312 5 1 0 -2.421490 -1.343930 0.099677 6 6 0 -0.452819 -0.336381 0.623091 7 6 0 0.479821 -0.477371 -0.594244 8 1 0 -0.264822 -1.112932 1.334797 9 1 0 -0.262639 0.624387 1.053971 10 1 0 0.289642 -1.438139 -1.025124 11 1 0 0.291825 0.299180 -1.305950 12 6 0 1.943869 -0.412017 -0.121071 13 6 0 2.526932 0.788365 0.114910 14 1 0 2.493748 -1.314950 0.043989 15 1 0 3.540484 0.833213 0.454909 16 1 0 1.973737 1.691282 -0.038770 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6526200 1.6127879 1.5146070 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 214.8704444651 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) = -231.681435834 A.U. after 12 cycles Convg = 0.5050D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17702 -11.17674 -11.16485 -11.16433 -11.16047 Alpha occ. eigenvalues -- -11.16008 -1.09519 -1.04040 -0.96668 -0.86279 Alpha occ. eigenvalues -- -0.76159 -0.75292 -0.66055 -0.64445 -0.58839 Alpha occ. eigenvalues -- -0.58279 -0.54337 -0.52678 -0.51475 -0.48575 Alpha occ. eigenvalues -- -0.45922 -0.36220 -0.34215 Alpha virt. eigenvalues -- 0.16777 0.19009 0.27408 0.29313 0.29691 Alpha virt. eigenvalues -- 0.33260 0.34733 0.34893 0.37309 0.37785 Alpha virt. eigenvalues -- 0.38330 0.39529 0.44355 0.49896 0.52023 Alpha virt. eigenvalues -- 0.55336 0.57907 0.85837 0.90428 0.93484 Alpha virt. eigenvalues -- 0.94386 0.98699 0.98942 1.00717 1.04454 Alpha virt. eigenvalues -- 1.08006 1.08952 1.09787 1.10254 1.12720 Alpha virt. eigenvalues -- 1.18426 1.23141 1.26997 1.31002 1.34076 Alpha virt. eigenvalues -- 1.35054 1.37388 1.38839 1.40263 1.40469 Alpha virt. eigenvalues -- 1.45840 1.46424 1.62927 1.64537 1.74072 Alpha virt. eigenvalues -- 1.75818 1.83845 1.98969 2.17329 2.25783 Alpha virt. eigenvalues -- 2.52284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220425 0.527127 0.394264 0.400210 -0.039253 -0.088266 2 C 0.527127 5.313188 -0.050457 -0.054347 0.398937 0.269389 3 H 0.394264 -0.050457 0.462890 -0.018959 -0.001327 0.002504 4 H 0.400210 -0.054347 -0.018959 0.464803 0.001988 -0.001962 5 H -0.039253 0.398937 -0.001327 0.001988 0.445209 -0.030692 6 C -0.088266 0.269389 0.002504 -0.001962 -0.030692 5.468407 7 C 0.000403 -0.091510 -0.000060 0.000287 0.000811 0.227088 8 H 0.002400 -0.042325 -0.000052 0.000062 -0.000916 0.389216 9 H -0.000075 -0.044575 0.000060 0.001610 0.001557 0.390867 10 H 0.000387 -0.000230 -0.000001 0.000006 0.000469 -0.051203 11 H 0.002114 -0.000465 -0.000017 0.000354 0.000101 -0.042460 12 C -0.000045 0.005847 0.000001 -0.000012 -0.000045 -0.090159 13 C -0.000004 -0.000002 0.000000 -0.000001 0.000000 -0.001283 14 H 0.000000 -0.000048 0.000000 0.000000 0.000001 0.001482 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000023 16 H 0.000001 -0.000016 0.000000 0.000015 0.000000 0.000357 7 8 9 10 11 12 1 C 0.000403 0.002400 -0.000075 0.000387 0.002114 -0.000045 2 C -0.091510 -0.042325 -0.044575 -0.000230 -0.000465 0.005847 3 H -0.000060 -0.000052 0.000060 -0.000001 -0.000017 0.000001 4 H 0.000287 0.000062 0.001610 0.000006 0.000354 -0.000012 5 H 0.000811 -0.000916 0.001557 0.000469 0.000101 -0.000045 6 C 0.227088 0.389216 0.390867 -0.051203 -0.042460 -0.090159 7 C 5.475753 -0.043654 -0.051162 0.384843 0.393298 0.270984 8 H -0.043654 0.488982 -0.019250 -0.000939 0.002736 0.000088 9 H -0.051162 -0.019250 0.483608 0.003629 -0.000890 -0.001453 10 H 0.384843 -0.000939 0.003629 0.503477 -0.019450 -0.042266 11 H 0.393298 0.002736 -0.000890 -0.019450 0.468776 -0.042120 12 C 0.270984 0.000088 -0.001453 -0.042266 -0.042120 5.311324 13 C -0.091857 0.000523 0.003149 0.003023 -0.000335 0.523671 14 H -0.030095 0.000205 0.000055 -0.001620 0.001422 0.400552 15 H 0.002403 -0.000005 -0.000022 -0.000051 0.000017 -0.049707 16 H -0.001713 0.000013 0.000645 0.000049 0.001192 -0.054808 13 14 15 16 1 C -0.000004 0.000000 0.000000 0.000001 2 C -0.000002 -0.000048 0.000001 -0.000016 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000000 0.000000 0.000015 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.001283 0.001482 -0.000023 0.000357 7 C -0.091857 -0.030095 0.002403 -0.001713 8 H 0.000523 0.000205 -0.000005 0.000013 9 H 0.003149 0.000055 -0.000022 0.000645 10 H 0.003023 -0.001620 -0.000051 0.000049 11 H -0.000335 0.001422 0.000017 0.001192 12 C 0.523671 0.400552 -0.049707 -0.054808 13 C 5.228343 -0.039849 0.394530 0.400503 14 H -0.039849 0.443729 -0.001371 0.001979 15 H 0.394530 -0.001371 0.461548 -0.018963 16 H 0.400503 0.001979 -0.018963 0.465429 Mulliken atomic charges: 1 1 C -0.419688 2 C -0.230512 3 H 0.211156 4 H 0.205946 5 H 0.223159 6 C -0.443262 7 C -0.445818 8 H 0.222915 9 H 0.232248 10 H 0.219875 11 H 0.235728 12 C -0.231851 13 C -0.420411 14 H 0.223557 15 H 0.211643 16 H 0.205317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002587 2 C -0.007353 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.011901 7 C 0.009785 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008295 13 C -0.003452 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 828.9977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0091 Y= -0.3540 Z= 0.0445 Tot= 0.3569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9500 YY= -35.8661 ZZ= -42.2392 XY= 0.0759 XZ= 1.7893 YZ= -0.4385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0684 YY= 3.1524 ZZ= -3.2208 XY= 0.0759 XZ= 1.7893 YZ= -0.4385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2167 YYY= -0.1984 ZZZ= 0.1274 XYY= -0.0041 XXY= -2.7125 XXZ= 0.4570 XZZ= 0.0072 YZZ= -0.9793 YYZ= 0.1702 XYZ= 1.2676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2977 YYYY= -145.8508 ZZZZ= -97.7844 XXXY= 1.4790 XXXZ= 35.3593 YYYX= -0.0755 YYYZ= -0.5356 ZZZX= 0.7392 ZZZY= -1.5662 XXYY= -165.7088 XXZZ= -185.9019 YYZZ= -41.9675 XXYZ= -1.1302 YYXZ= 1.2036 ZZXY= 0.1107 N-N= 2.148704444651D+02 E-N=-9.678488147949D+02 KE= 2.311320141976D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012563817 -0.017060894 0.050425552 2 6 0.001234695 0.009571649 -0.052894627 3 1 -0.002472825 0.000992690 -0.005343585 4 1 -0.000706075 0.002983718 -0.004430816 5 1 -0.000694767 -0.002027379 0.004225531 6 6 -0.025803546 0.018809028 -0.001445428 7 6 0.024331266 -0.019350691 0.015872787 8 1 0.007840537 -0.003047045 0.005188584 9 1 0.009289371 0.002627323 -0.004886619 10 1 -0.011724481 -0.001456881 0.005886467 11 1 -0.005719950 0.002402407 -0.004631116 12 6 0.003690924 -0.006524924 -0.052367413 13 6 -0.013998608 0.014869326 0.050765755 14 1 -0.000559953 0.001057226 0.003818135 15 1 0.002135680 -0.000927953 -0.005436500 16 1 0.000593914 -0.002917600 -0.004746706 ------------------------------------------------------------------- Cartesian Forces: Max 0.052894627 RMS 0.017400879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043158676 RMS 0.008870723 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04405 Eigenvalues --- 0.04405 0.05516 0.05516 0.08554 0.08554 Eigenvalues --- 0.12322 0.12322 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.22027 0.22027 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51176887D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.07415587 RMS(Int)= 0.00228412 Iteration 2 RMS(Cart)= 0.00296524 RMS(Int)= 0.00042460 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00042459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04316 0.00000 -0.07584 -0.07584 2.48511 R2 2.02201 0.00205 0.00000 0.00514 0.00514 2.02715 R3 2.02201 0.00237 0.00000 0.00597 0.00597 2.02797 R4 2.02201 0.00289 0.00000 0.00726 0.00726 2.02926 R5 2.91018 -0.00996 0.00000 -0.03230 -0.03230 2.87787 R6 2.91018 0.01127 0.00000 0.03657 0.03657 2.94675 R7 2.02201 0.00909 0.00000 0.02287 0.02287 2.04488 R8 2.02201 0.00846 0.00000 0.02127 0.02127 2.04328 R9 2.02201 0.01059 0.00000 0.02664 0.02664 2.04864 R10 2.02201 0.00728 0.00000 0.01830 0.01830 2.04031 R11 2.91018 -0.00886 0.00000 -0.02874 -0.02874 2.88144 R12 2.56096 -0.04301 0.00000 -0.07559 -0.07559 2.48537 R13 2.02201 0.00267 0.00000 0.00671 0.00671 2.02871 R14 2.02201 0.00197 0.00000 0.00496 0.00496 2.02696 R15 2.02201 0.00259 0.00000 0.00651 0.00651 2.02852 A1 2.09440 0.00419 0.00000 0.02330 0.02330 2.11770 A2 2.09440 0.00265 0.00000 0.01476 0.01476 2.10915 A3 2.09440 -0.00684 0.00000 -0.03806 -0.03806 2.05633 A4 2.09381 -0.00327 0.00000 -0.00847 -0.00892 2.08489 A5 2.09453 0.01302 0.00000 0.05421 0.05377 2.14829 A6 2.09456 -0.00972 0.00000 -0.04451 -0.04494 2.04962 A7 1.90602 0.00661 0.00000 0.03600 0.03537 1.94139 A8 1.91835 0.00005 0.00000 -0.00082 -0.00049 1.91786 A9 1.90795 -0.00338 0.00000 -0.00530 -0.00701 1.90095 A10 1.93150 -0.00522 0.00000 -0.03640 -0.03603 1.89547 A11 1.86804 0.00395 0.00000 0.04537 0.04487 1.91291 A12 1.93113 -0.00183 0.00000 -0.03678 -0.03642 1.89471 A13 1.86804 0.00262 0.00000 0.03559 0.03488 1.90291 A14 1.93150 -0.00409 0.00000 -0.02855 -0.02825 1.90326 A15 1.90602 0.00671 0.00000 0.03679 0.03618 1.94219 A16 1.93113 -0.00192 0.00000 -0.03854 -0.03830 1.89282 A17 1.90795 -0.00223 0.00000 0.00344 0.00192 1.90987 A18 1.91835 -0.00089 0.00000 -0.00657 -0.00627 1.91209 A19 2.09453 0.01243 0.00000 0.05150 0.05150 2.14603 A20 2.09456 -0.00925 0.00000 -0.04263 -0.04263 2.05194 A21 2.09381 -0.00318 0.00000 -0.00887 -0.00887 2.08494 A22 2.09440 0.00418 0.00000 0.02328 0.02327 2.11766 A23 2.09440 0.00274 0.00000 0.01526 0.01525 2.10965 A24 2.09440 -0.00693 0.00000 -0.03854 -0.03855 2.05585 D1 -0.01277 -0.00039 0.00000 0.00099 0.00132 -0.01145 D2 -3.12882 -0.00190 0.00000 -0.05421 -0.05454 3.09982 D3 3.12882 -0.00027 0.00000 0.00391 0.00424 3.13306 D4 0.01277 -0.00177 0.00000 -0.05129 -0.05162 -0.03885 D5 -1.59226 -0.00272 0.00000 -0.03649 -0.03660 -1.62886 D6 2.56893 -0.00052 0.00000 -0.01396 -0.01418 2.55475 D7 0.44616 0.00388 0.00000 0.03552 0.03516 0.48132 D8 1.57488 -0.00432 0.00000 -0.09224 -0.09190 1.48299 D9 -0.54711 -0.00213 0.00000 -0.06971 -0.06947 -0.61658 D10 -2.66988 0.00227 0.00000 -0.02024 -0.02014 -2.69002 D11 -1.07801 0.00217 0.00000 0.04779 0.04884 -1.02917 D12 1.02758 -0.00091 0.00000 0.00644 0.00704 1.03462 D13 3.14159 -0.00024 0.00000 0.00411 0.00422 -3.13738 D14 1.03600 0.00323 0.00000 0.04709 0.04758 1.08358 D15 3.14159 0.00015 0.00000 0.00575 0.00578 -3.13582 D16 -1.02758 0.00082 0.00000 0.00342 0.00295 -1.02462 D17 3.14159 0.00043 0.00000 0.00941 0.00928 -3.13231 D18 -1.03600 -0.00265 0.00000 -0.03193 -0.03252 -1.06853 D19 1.07801 -0.00198 0.00000 -0.03427 -0.03534 1.04267 D20 -1.42017 0.00152 0.00000 -0.01766 -0.01762 -1.43780 D21 1.69586 0.00156 0.00000 -0.01757 -0.01755 1.67832 D22 2.82459 -0.00418 0.00000 -0.08330 -0.08331 2.74128 D23 -0.34256 -0.00414 0.00000 -0.08322 -0.08323 -0.42579 D24 0.70182 0.00019 0.00000 -0.03360 -0.03361 0.66821 D25 -2.46533 0.00023 0.00000 -0.03351 -0.03353 -2.49886 D26 3.12882 -0.00086 0.00000 -0.01954 -0.01954 3.10928 D27 -0.01277 -0.00121 0.00000 -0.02770 -0.02769 -0.04046 D28 0.01277 -0.00081 0.00000 -0.01913 -0.01914 -0.00637 D29 -3.12882 -0.00116 0.00000 -0.02729 -0.02729 3.12707 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008871 0.000300 NO Maximum Displacement 0.294210 0.001800 NO RMS Displacement 0.073066 0.001200 NO Predicted change in Energy=-8.257933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384911 4.289774 -0.193148 2 6 0 0.027203 3.678021 0.895576 3 1 0 -0.966349 5.189754 -0.141198 4 1 0 -0.150719 3.900240 -1.165302 5 1 0 -0.213248 4.091744 1.856903 6 6 0 0.808756 2.371214 0.869685 7 6 0 -0.142127 1.141870 0.996631 8 1 0 1.514325 2.348008 1.689795 9 1 0 1.358695 2.310025 -0.059258 10 1 0 -0.695302 1.217354 1.925912 11 1 0 -0.845949 1.154761 0.177979 12 6 0 0.639877 -0.166971 0.976789 13 6 0 1.037759 -0.745952 -0.135067 14 1 0 0.888819 -0.611360 1.921803 15 1 0 1.611985 -1.651756 -0.117682 16 1 0 0.790314 -0.328522 -1.092567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315066 0.000000 3 H 1.072722 2.085038 0.000000 4 H 1.073157 2.080446 1.837631 0.000000 5 H 2.066734 1.073840 2.401082 3.028911 0.000000 6 C 2.497064 1.522905 3.480956 2.720236 2.231438 7 C 3.373991 2.543806 4.284783 3.504659 3.073578 8 H 3.305000 2.147382 4.193065 3.651489 2.460294 9 H 2.641495 2.134477 3.702078 2.455697 3.052409 10 H 3.745199 2.763781 4.486242 4.129171 2.915348 11 H 3.190391 2.764811 4.049387 3.134550 3.441651 12 C 4.720330 3.894345 5.703013 4.664311 4.431600 13 C 5.233154 4.653492 6.264909 4.905197 5.379244 14 H 5.487852 4.493808 6.430439 5.564655 4.830937 15 H 6.268578 5.651968 7.311266 5.918555 6.341786 16 H 4.849615 4.537338 5.868759 4.332812 5.407888 6 7 8 9 10 6 C 0.000000 7 C 1.559353 0.000000 8 H 1.082102 2.163118 0.000000 9 H 1.081255 2.175306 1.756374 0.000000 10 H 2.170069 1.084096 2.493308 3.058387 0.000000 11 H 2.167086 1.079686 3.046362 2.500274 1.755529 12 C 2.546051 1.524791 2.756476 2.779496 2.144737 13 C 3.283092 2.497347 3.623510 3.073718 3.332523 14 H 3.163718 2.234414 3.033636 3.560881 2.419432 15 H 4.219521 3.481802 4.390288 3.970299 4.210896 16 H 3.337566 2.719604 3.928045 2.890106 3.702432 11 12 13 14 15 11 H 0.000000 12 C 2.143070 0.000000 13 C 2.694265 1.315201 0.000000 14 H 3.028122 1.073548 2.066643 0.000000 15 H 3.742378 2.085053 1.072622 2.401019 0.000000 16 H 2.547895 2.081096 1.073444 3.029212 1.837524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638243 0.685598 -0.177267 2 6 0 -1.929058 -0.373112 0.147677 3 1 0 -3.643157 0.593697 -0.541185 4 1 0 -2.226053 1.672447 -0.088414 5 1 0 -2.366433 -1.349689 0.057499 6 6 0 -0.482742 -0.292729 0.617729 7 6 0 0.508643 -0.465017 -0.573511 8 1 0 -0.288033 -1.070760 1.344161 9 1 0 -0.320168 0.666697 1.089092 10 1 0 0.331422 -1.425072 -1.044840 11 1 0 0.324406 0.311734 -1.300447 12 6 0 1.957162 -0.390632 -0.103142 13 6 0 2.587441 0.746485 0.095522 14 1 0 2.464265 -1.316482 0.092191 15 1 0 3.597822 0.768796 0.454897 16 1 0 2.106709 1.685084 -0.105005 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2818069 1.5588608 1.4782835 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 214.7944020311 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) = -231.689449501 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111704 0.000309613 0.002220564 2 6 0.002341210 -0.005741420 -0.000960211 3 1 0.000184817 0.000612696 -0.002508754 4 1 -0.001153790 0.001823460 -0.002364465 5 1 -0.000378503 -0.001635936 0.002331695 6 6 -0.007004504 0.005404074 0.003060943 7 6 0.006878240 -0.004428723 0.003077327 8 1 0.002556414 -0.000201887 -0.000054282 9 1 0.001058296 -0.003033736 -0.000280580 10 1 -0.001590180 0.001231781 -0.001060004 11 1 -0.001945516 0.001565766 -0.001247670 12 6 -0.002038647 0.005559815 -0.001905187 13 6 -0.001046115 -0.000997408 0.002301714 14 1 0.000540624 0.001552547 0.002234105 15 1 0.000161548 -0.000371159 -0.002519991 16 1 0.001324403 -0.001649484 -0.002325203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004504 RMS 0.002636923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004563463 RMS 0.001802405 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01237 0.01260 Eigenvalues --- 0.02680 0.02681 0.02682 0.02720 0.04130 Eigenvalues --- 0.04240 0.05320 0.05369 0.08949 0.09068 Eigenvalues --- 0.12579 0.12948 0.14591 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16023 0.20807 0.21985 Eigenvalues --- 0.22001 0.22349 0.27789 0.28519 0.29111 Eigenvalues --- 0.36699 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37391 Eigenvalues --- 0.53930 0.610391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35395571D-03. Quartic linear search produced a step of 0.07348. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.09708659 RMS(Int)= 0.00455078 Iteration 2 RMS(Cart)= 0.00691209 RMS(Int)= 0.00003551 Iteration 3 RMS(Cart)= 0.00002206 RMS(Int)= 0.00003342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48511 0.00374 -0.00557 0.00522 -0.00035 2.48476 R2 2.02715 0.00029 0.00038 0.00073 0.00111 2.02826 R3 2.02797 0.00123 0.00044 0.00293 0.00337 2.03134 R4 2.02926 0.00154 0.00053 0.00367 0.00421 2.03347 R5 2.87787 -0.00456 -0.00237 -0.01418 -0.01655 2.86132 R6 2.94675 -0.00345 0.00269 -0.01019 -0.00750 2.93925 R7 2.04488 0.00163 0.00168 0.00403 0.00571 2.05059 R8 2.04328 0.00095 0.00156 0.00243 0.00399 2.04727 R9 2.04864 -0.00001 0.00196 0.00024 0.00219 2.05084 R10 2.04031 0.00223 0.00134 0.00540 0.00674 2.04705 R11 2.88144 -0.00403 -0.00211 -0.01252 -0.01463 2.86681 R12 2.48537 0.00361 -0.00555 0.00501 -0.00054 2.48483 R13 2.02871 0.00145 0.00049 0.00345 0.00395 2.03266 R14 2.02696 0.00036 0.00036 0.00089 0.00125 2.02821 R15 2.02852 0.00113 0.00048 0.00270 0.00318 2.03169 A1 2.11770 0.00141 0.00171 0.00772 0.00940 2.12710 A2 2.10915 0.00229 0.00108 0.01246 0.01351 2.12266 A3 2.05633 -0.00370 -0.00280 -0.02014 -0.02297 2.03337 A4 2.08489 0.00042 -0.00066 0.00478 0.00409 2.08898 A5 2.14829 0.00344 0.00395 0.01399 0.01790 2.16620 A6 2.04962 -0.00386 -0.00330 -0.01857 -0.02190 2.02772 A7 1.94139 -0.00147 0.00260 -0.00339 -0.00083 1.94056 A8 1.91786 0.00035 -0.00004 0.00362 0.00361 1.92147 A9 1.90095 0.00264 -0.00051 0.02144 0.02081 1.92175 A10 1.89547 0.00077 -0.00265 0.00060 -0.00204 1.89343 A11 1.91291 -0.00139 0.00330 -0.01182 -0.00862 1.90429 A12 1.89471 -0.00092 -0.00268 -0.01087 -0.01362 1.88109 A13 1.90291 -0.00069 0.00256 -0.00924 -0.00676 1.89615 A14 1.90326 -0.00010 -0.00208 -0.00135 -0.00346 1.89979 A15 1.94219 -0.00080 0.00266 -0.00070 0.00191 1.94411 A16 1.89282 -0.00081 -0.00281 -0.01080 -0.01369 1.87914 A17 1.90987 0.00120 0.00014 0.00859 0.00863 1.91850 A18 1.91209 0.00118 -0.00046 0.01306 0.01262 1.92471 A19 2.14603 0.00363 0.00378 0.01471 0.01849 2.16452 A20 2.05194 -0.00382 -0.00313 -0.01821 -0.02134 2.03059 A21 2.08494 0.00019 -0.00065 0.00361 0.00296 2.08790 A22 2.11766 0.00143 0.00171 0.00784 0.00955 2.12721 A23 2.10965 0.00226 0.00112 0.01225 0.01337 2.12302 A24 2.05585 -0.00369 -0.00283 -0.02007 -0.02290 2.03295 D1 -0.01145 0.00044 0.00010 0.01051 0.01061 -0.00084 D2 3.09982 0.00047 -0.00401 0.01849 0.01448 3.11430 D3 3.13306 -0.00006 0.00031 -0.00467 -0.00435 3.12871 D4 -0.03885 -0.00004 -0.00379 0.00332 -0.00048 -0.03933 D5 -1.62886 -0.00029 -0.00269 -0.11049 -0.11319 -1.74205 D6 2.55475 -0.00053 -0.00104 -0.11145 -0.11248 2.44227 D7 0.48132 -0.00121 0.00258 -0.11325 -0.11067 0.37065 D8 1.48299 -0.00019 -0.00675 -0.10228 -0.10904 1.37395 D9 -0.61658 -0.00044 -0.00510 -0.10324 -0.10833 -0.72492 D10 -2.69002 -0.00111 -0.00148 -0.10504 -0.10652 -2.79654 D11 -1.02917 0.00125 0.00359 0.03222 0.03585 -0.99332 D12 1.03462 -0.00019 0.00052 0.01309 0.01367 1.04828 D13 -3.13738 0.00071 0.00031 0.02805 0.02836 -3.10902 D14 1.08358 0.00127 0.00350 0.03499 0.03847 1.12205 D15 -3.13582 -0.00017 0.00042 0.01586 0.01629 -3.11953 D16 -1.02462 0.00073 0.00022 0.03082 0.03098 -0.99365 D17 -3.13231 -0.00020 0.00068 0.01541 0.01608 -3.11623 D18 -1.06853 -0.00163 -0.00239 -0.00373 -0.00610 -1.07463 D19 1.04267 -0.00073 -0.00260 0.01124 0.00859 1.05125 D20 -1.43780 -0.00106 -0.00129 -0.13649 -0.13778 -1.57558 D21 1.67832 -0.00095 -0.00129 -0.13122 -0.13253 1.54579 D22 2.74128 -0.00048 -0.00612 -0.13017 -0.13628 2.60500 D23 -0.42579 -0.00037 -0.00612 -0.12490 -0.13103 -0.55682 D24 0.66821 -0.00092 -0.00247 -0.12997 -0.13242 0.53579 D25 -2.49886 -0.00081 -0.00246 -0.12469 -0.12716 -2.62602 D26 3.10928 0.00012 -0.00144 0.00593 0.00452 3.11380 D27 -0.04046 0.00019 -0.00203 0.00841 0.00640 -0.03406 D28 -0.00637 0.00006 -0.00141 0.00086 -0.00057 -0.00694 D29 3.12707 0.00014 -0.00201 0.00334 0.00131 3.12838 Item Value Threshold Converged? Maximum Force 0.004563 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.343828 0.001800 NO RMS Displacement 0.098616 0.001200 NO Predicted change in Energy=-1.433111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360010 4.356510 -0.169407 2 6 0 -0.019370 3.662373 0.894099 3 1 0 -0.957801 5.245124 -0.098671 4 1 0 -0.044008 4.068199 -1.155569 5 1 0 -0.343144 3.985942 1.867953 6 6 0 0.792260 2.384885 0.850251 7 6 0 -0.123099 1.133005 0.969105 8 1 0 1.505725 2.368285 1.667680 9 1 0 1.350049 2.329631 -0.076845 10 1 0 -0.696919 1.208736 1.887134 11 1 0 -0.823528 1.131850 0.142766 12 6 0 0.689300 -0.148184 0.971508 13 6 0 1.004802 -0.821210 -0.113154 14 1 0 1.030673 -0.495125 1.930720 15 1 0 1.603179 -1.711350 -0.073950 16 1 0 0.671020 -0.510468 -1.086767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314879 0.000000 3 H 1.073311 2.090777 0.000000 4 H 1.074939 2.089603 1.826802 0.000000 5 H 2.070855 1.076066 2.414737 3.039397 0.000000 6 C 2.500946 1.514147 3.484844 2.748855 2.210938 7 C 3.426853 2.532605 4.329712 3.624343 2.999266 8 H 3.287688 2.144530 4.179134 3.641719 2.464800 9 H 2.653508 2.143418 3.718434 2.475815 3.064720 10 H 3.775096 2.732311 4.505987 4.226212 2.799714 11 H 3.272725 2.759478 4.122542 3.303857 3.369404 12 C 4.763927 3.876667 5.739861 4.779130 4.354372 13 C 5.354872 4.708079 6.375927 5.108127 5.371262 14 H 5.466525 4.411571 6.404914 5.612847 4.687353 15 H 6.378255 5.696198 7.412946 6.106252 6.326001 16 H 5.058858 4.670446 6.062692 4.634673 5.475089 6 7 8 9 10 6 C 0.000000 7 C 1.555382 0.000000 8 H 1.085126 2.160323 0.000000 9 H 1.083368 2.167046 1.751884 0.000000 10 H 2.162431 1.085256 2.498871 3.050196 0.000000 11 H 2.163655 1.083254 3.046237 2.491454 1.750646 12 C 2.538059 1.517050 2.735658 2.770415 2.145042 13 C 3.354455 2.502479 3.687164 3.169907 3.319290 14 H 3.085241 2.215107 2.914444 3.480167 2.426853 15 H 4.276783 3.486883 4.436913 4.048902 4.202761 16 H 3.485657 2.749225 4.070741 3.089852 3.697433 11 12 13 14 15 11 H 0.000000 12 C 2.148010 0.000000 13 C 2.687513 1.314913 0.000000 14 H 3.046619 1.075636 2.069885 0.000000 15 H 3.744283 2.090848 1.073285 2.413642 0.000000 16 H 2.538234 2.089995 1.075125 3.038884 1.826701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695939 0.668438 -0.132511 2 6 0 -1.924904 -0.372940 0.090967 3 1 0 -3.692543 0.563664 -0.516957 4 1 0 -2.363260 1.670072 0.071323 5 1 0 -2.293905 -1.362926 -0.113203 6 6 0 -0.501592 -0.282219 0.599491 7 6 0 0.521158 -0.430828 -0.562881 8 1 0 -0.314240 -1.067038 1.325065 9 1 0 -0.342200 0.669136 1.092649 10 1 0 0.338113 -1.374011 -1.067540 11 1 0 0.353822 0.363622 -1.280019 12 6 0 1.949085 -0.386244 -0.052508 13 6 0 2.655170 0.717059 0.062220 14 1 0 2.379700 -1.326373 0.243669 15 1 0 3.655377 0.712044 0.451451 16 1 0 2.261271 1.672220 -0.235109 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8028765 1.5199877 1.4458816 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 214.3741220410 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) = -231.691033171 A.U. after 12 cycles Convg = 0.3321D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538090 0.001479453 -0.001057383 2 6 0.001737284 -0.002515227 0.001178896 3 1 -0.000123670 -0.000008401 -0.000362808 4 1 -0.000458613 0.000248623 -0.000165721 5 1 -0.000792511 -0.000829489 0.000333535 6 6 -0.001077409 0.001129506 0.001040564 7 6 0.001075775 -0.001396716 0.000342561 8 1 0.000706740 0.000707210 -0.000309851 9 1 -0.000419847 -0.000907687 -0.000023901 10 1 -0.000512866 -0.000443346 -0.000488595 11 1 0.000401255 0.000439598 -0.000419453 12 6 -0.002121481 0.002633307 0.001296011 13 6 -0.000378596 -0.001116882 -0.001212200 14 1 0.001165534 0.000990484 0.000338397 15 1 0.000050795 -0.000023944 -0.000334055 16 1 0.000209519 -0.000386489 -0.000155997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633307 RMS 0.000968629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002345899 RMS 0.000665464 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.11D+00 RLast= 4.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00146 0.00237 0.00240 0.01260 0.01285 Eigenvalues --- 0.02680 0.02681 0.02696 0.02756 0.04097 Eigenvalues --- 0.04206 0.05375 0.05600 0.08943 0.09402 Eigenvalues --- 0.12466 0.12926 0.15869 0.15997 0.16000 Eigenvalues --- 0.16000 0.16016 0.16092 0.20839 0.21978 Eigenvalues --- 0.22092 0.22307 0.27132 0.28538 0.29561 Eigenvalues --- 0.37040 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37287 0.37513 Eigenvalues --- 0.53930 0.603951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32678604D-03. Quartic linear search produced a step of 1.08113. Iteration 1 RMS(Cart)= 0.15010316 RMS(Int)= 0.03997759 Iteration 2 RMS(Cart)= 0.06674436 RMS(Int)= 0.00232458 Iteration 3 RMS(Cart)= 0.00304783 RMS(Int)= 0.00004639 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00004622 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48476 0.00220 -0.00038 0.00322 0.00284 2.48760 R2 2.02826 0.00004 0.00120 -0.00043 0.00077 2.02903 R3 2.03134 -0.00005 0.00364 -0.00264 0.00100 2.03234 R4 2.03347 0.00029 0.00455 -0.00162 0.00293 2.03640 R5 2.86132 -0.00186 -0.01789 0.00009 -0.01780 2.84352 R6 2.93925 -0.00054 -0.00811 0.00480 -0.00331 2.93593 R7 2.05059 0.00022 0.00618 -0.00230 0.00388 2.05447 R8 2.04727 -0.00015 0.00432 -0.00276 0.00156 2.04883 R9 2.05084 -0.00017 0.00237 -0.00110 0.00128 2.05211 R10 2.04705 0.00006 0.00729 -0.00416 0.00313 2.05018 R11 2.86681 -0.00235 -0.01581 -0.00433 -0.02015 2.84666 R12 2.48483 0.00216 -0.00059 0.00324 0.00265 2.48748 R13 2.03266 0.00035 0.00427 -0.00115 0.00312 2.03578 R14 2.02821 0.00004 0.00135 -0.00056 0.00079 2.02900 R15 2.03169 -0.00004 0.00343 -0.00239 0.00105 2.03274 A1 2.12710 0.00015 0.01016 -0.00462 0.00546 2.13256 A2 2.12266 0.00041 0.01461 -0.00559 0.00893 2.13159 A3 2.03337 -0.00056 -0.02483 0.01056 -0.01435 2.01901 A4 2.08898 0.00002 0.00443 -0.00258 0.00180 2.09079 A5 2.16620 0.00085 0.01936 -0.00487 0.01444 2.18064 A6 2.02772 -0.00087 -0.02368 0.00697 -0.01676 2.01097 A7 1.94056 -0.00039 -0.00090 -0.00013 -0.00102 1.93954 A8 1.92147 -0.00037 0.00390 -0.00896 -0.00506 1.91641 A9 1.92175 0.00075 0.02249 -0.00690 0.01562 1.93737 A10 1.89343 0.00067 -0.00221 0.00771 0.00548 1.89891 A11 1.90429 -0.00051 -0.00932 0.00180 -0.00758 1.89671 A12 1.88109 -0.00015 -0.01472 0.00699 -0.00782 1.87327 A13 1.89615 0.00027 -0.00731 0.00787 0.00052 1.89667 A14 1.89979 0.00015 -0.00374 0.00356 -0.00025 1.89955 A15 1.94411 -0.00074 0.00207 -0.00593 -0.00386 1.94024 A16 1.87914 -0.00014 -0.01480 0.00944 -0.00545 1.87368 A17 1.91850 0.00006 0.00933 -0.00987 -0.00054 1.91796 A18 1.92471 0.00042 0.01364 -0.00425 0.00939 1.93409 A19 2.16452 0.00049 0.01999 -0.00837 0.01149 2.17601 A20 2.03059 -0.00066 -0.02308 0.00833 -0.01487 2.01572 A21 2.08790 0.00017 0.00320 -0.00058 0.00249 2.09039 A22 2.12721 0.00013 0.01032 -0.00506 0.00526 2.13246 A23 2.12302 0.00041 0.01445 -0.00562 0.00883 2.13184 A24 2.03295 -0.00054 -0.02476 0.01069 -0.01407 2.01887 D1 -0.00084 -0.00005 0.01147 -0.00855 0.00295 0.00210 D2 3.11430 -0.00020 0.01566 -0.03128 -0.01566 3.09865 D3 3.12871 0.00030 -0.00471 0.02667 0.02199 -3.13249 D4 -0.03933 0.00015 -0.00052 0.00394 0.00339 -0.03594 D5 -1.74205 -0.00020 -0.12237 -0.09217 -0.21459 -1.95664 D6 2.44227 -0.00054 -0.12160 -0.09582 -0.21744 2.22483 D7 0.37065 -0.00059 -0.11965 -0.09463 -0.21428 0.15637 D8 1.37395 -0.00032 -0.11789 -0.11430 -0.23220 1.14175 D9 -0.72492 -0.00067 -0.11712 -0.11796 -0.23505 -0.95997 D10 -2.79654 -0.00071 -0.11517 -0.11676 -0.23189 -3.02843 D11 -0.99332 0.00018 0.03876 -0.00154 0.03718 -0.95614 D12 1.04828 0.00025 0.01477 0.01605 0.03084 1.07912 D13 -3.10902 0.00040 0.03066 0.00929 0.03994 -3.06908 D14 1.12205 -0.00009 0.04159 -0.00770 0.03385 1.15590 D15 -3.11953 -0.00002 0.01761 0.00989 0.02750 -3.09203 D16 -0.99365 0.00013 0.03349 0.00314 0.03660 -0.95705 D17 -3.11623 -0.00017 0.01739 0.00598 0.02338 -3.09285 D18 -1.07463 -0.00010 -0.00660 0.02357 0.01704 -1.05759 D19 1.05125 0.00005 0.00929 0.01681 0.02613 1.07739 D20 -1.57558 -0.00063 -0.14896 -0.15978 -0.30879 -1.88437 D21 1.54579 -0.00086 -0.14328 -0.19529 -0.33854 1.20725 D22 2.60500 -0.00052 -0.14733 -0.15922 -0.30659 2.29841 D23 -0.55682 -0.00076 -0.14166 -0.19472 -0.33633 -0.89315 D24 0.53579 -0.00065 -0.14316 -0.16212 -0.30531 0.23048 D25 -2.62602 -0.00088 -0.13748 -0.19763 -0.33506 -2.96108 D26 3.11380 -0.00018 0.00488 -0.02431 -0.01948 3.09432 D27 -0.03406 -0.00015 0.00692 -0.02410 -0.01723 -0.05130 D28 -0.00694 0.00007 -0.00062 0.01220 0.01163 0.00469 D29 3.12838 0.00010 0.00142 0.01241 0.01388 -3.14092 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.671031 0.001800 NO RMS Displacement 0.207934 0.001200 NO Predicted change in Energy=-1.578033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291012 4.480777 -0.109174 2 6 0 -0.101753 3.638955 0.884994 3 1 0 -0.951063 5.323671 -0.027109 4 1 0 0.201013 4.364797 -1.058434 5 1 0 -0.620917 3.786475 1.817711 6 6 0 0.765611 2.411023 0.821238 7 6 0 -0.089420 1.116515 0.904518 8 1 0 1.473602 2.416952 1.646269 9 1 0 1.340636 2.388719 -0.097635 10 1 0 -0.702313 1.161693 1.799821 11 1 0 -0.761554 1.085320 0.053466 12 6 0 0.783594 -0.110520 0.942415 13 6 0 0.920542 -0.963163 -0.051031 14 1 0 1.356091 -0.244530 1.845098 15 1 0 1.587342 -1.802921 0.003922 16 1 0 0.368732 -0.865562 -0.969217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316379 0.000000 3 H 1.073719 2.095597 0.000000 4 H 1.075469 2.096527 1.819436 0.000000 5 H 2.074555 1.077615 2.423908 3.046676 0.000000 6 C 2.503198 1.504727 3.485711 2.769327 2.192553 7 C 3.519443 2.522546 4.394374 3.806425 2.871428 8 H 3.233391 2.134145 4.138624 3.567772 2.508385 9 H 2.653133 2.146890 3.724353 2.475229 3.077331 10 H 3.850942 2.708211 4.552100 4.386969 2.626105 11 H 3.431762 2.765471 4.243351 3.594138 3.229332 12 C 4.831214 3.853012 5.786143 4.936726 4.233836 13 C 5.577430 4.806321 6.559555 5.469894 5.331731 14 H 5.372212 4.257765 6.311338 5.568716 4.489801 15 H 6.559411 5.765704 7.565235 6.410246 6.277547 16 H 5.455115 4.893887 6.398127 5.233808 5.512516 6 7 8 9 10 6 C 0.000000 7 C 1.553630 0.000000 8 H 1.087181 2.164340 0.000000 9 H 1.084195 2.160526 1.749193 0.000000 10 H 2.161771 1.085931 2.516716 3.046239 0.000000 11 H 2.163145 1.084909 3.050604 2.478081 1.749028 12 C 2.524517 1.506388 2.712865 2.763729 2.135788 13 C 3.488551 2.501631 3.822549 3.378426 3.251819 14 H 2.906702 2.196960 2.671485 3.272377 2.493299 15 H 4.370420 3.485069 4.529632 4.200122 4.154120 16 H 3.754897 2.765758 4.340093 3.506365 3.595062 11 12 13 14 15 11 H 0.000000 12 C 2.146567 0.000000 13 C 2.652668 1.316317 0.000000 14 H 3.076177 1.077287 2.073992 0.000000 15 H 3.723131 2.095472 1.073702 2.423219 0.000000 16 H 2.475756 2.096793 1.075680 3.046462 1.819520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797388 0.622546 -0.039201 2 6 0 -1.921056 -0.359721 -0.032425 3 1 0 -3.758231 0.528580 -0.509120 4 1 0 -2.594339 1.573430 0.420392 5 1 0 -2.160838 -1.294510 -0.511933 6 6 0 -0.540184 -0.278640 0.559876 7 6 0 0.548479 -0.343984 -0.546608 8 1 0 -0.386968 -1.103535 1.251276 9 1 0 -0.411007 0.640567 1.120100 10 1 0 0.388711 -1.239950 -1.139032 11 1 0 0.427094 0.507290 -1.208141 12 6 0 1.931047 -0.364557 0.051127 13 6 0 2.779796 0.640736 0.009905 14 1 0 2.193907 -1.265167 0.580611 15 1 0 3.740859 0.597656 0.486705 16 1 0 2.556644 1.557362 -0.506901 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0419124 1.4469519 1.3956282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7010920635 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) = -231.692392975 A.U. after 13 cycles Convg = 0.3430D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235038 0.000525513 -0.001272652 2 6 -0.002391952 0.000925538 -0.000803159 3 1 0.000396733 0.000000258 0.001244825 4 1 0.000351356 -0.000842722 0.000886145 5 1 0.000254844 0.000679781 -0.000427986 6 6 0.003030078 -0.002005774 0.000089161 7 6 -0.002633515 0.001058848 0.000103610 8 1 -0.000442215 -0.000064011 0.000137806 9 1 -0.000801407 0.000930057 -0.000049834 10 1 -0.000131996 -0.000254736 0.000593710 11 1 0.001226812 -0.000433617 0.000183703 12 6 0.002184416 0.000000847 -0.001381268 13 6 -0.000569417 -0.001429167 -0.000992141 14 1 -0.000116294 -0.000266506 -0.000326039 15 1 -0.000193807 0.000071311 0.001166777 16 1 0.000071403 0.001104381 0.000847342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030078 RMS 0.001040316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001971725 RMS 0.000600328 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.62D-01 RLast= 9.69D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00164 0.00237 0.00245 0.01277 0.01434 Eigenvalues --- 0.02681 0.02684 0.02693 0.02885 0.04113 Eigenvalues --- 0.04205 0.05376 0.05622 0.08923 0.09384 Eigenvalues --- 0.12623 0.12961 0.15936 0.15991 0.16000 Eigenvalues --- 0.16001 0.16013 0.16695 0.20862 0.21978 Eigenvalues --- 0.22091 0.22362 0.27584 0.28543 0.29572 Eigenvalues --- 0.37043 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37274 0.37603 Eigenvalues --- 0.53931 0.607651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.11437520D-04. Quartic linear search produced a step of 0.05321. Iteration 1 RMS(Cart)= 0.06321892 RMS(Int)= 0.00185967 Iteration 2 RMS(Cart)= 0.00342261 RMS(Int)= 0.00009017 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00009009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48760 -0.00092 0.00015 -0.00138 -0.00123 2.48637 R2 2.02903 -0.00015 0.00004 -0.00035 -0.00031 2.02873 R3 2.03234 -0.00053 0.00005 -0.00127 -0.00122 2.03113 R4 2.03640 -0.00040 0.00016 -0.00083 -0.00068 2.03572 R5 2.84352 0.00197 -0.00095 0.00587 0.00492 2.84844 R6 2.93593 0.00022 -0.00018 0.00019 0.00002 2.93595 R7 2.05447 -0.00018 0.00021 -0.00020 0.00000 2.05448 R8 2.04883 -0.00040 0.00008 -0.00093 -0.00085 2.04798 R9 2.05211 0.00055 0.00007 0.00155 0.00162 2.05373 R10 2.05018 -0.00089 0.00017 -0.00208 -0.00191 2.04827 R11 2.84666 0.00120 -0.00107 0.00317 0.00210 2.84876 R12 2.48748 -0.00068 0.00014 -0.00093 -0.00079 2.48669 R13 2.03578 -0.00030 0.00017 -0.00057 -0.00041 2.03537 R14 2.02900 -0.00012 0.00004 -0.00025 -0.00021 2.02879 R15 2.03274 -0.00066 0.00006 -0.00163 -0.00158 2.03116 A1 2.13256 -0.00068 0.00029 -0.00374 -0.00353 2.12903 A2 2.13159 -0.00083 0.00048 -0.00432 -0.00393 2.12766 A3 2.01901 0.00152 -0.00076 0.00820 0.00736 2.02637 A4 2.09079 -0.00039 0.00010 -0.00190 -0.00207 2.08872 A5 2.18064 -0.00046 0.00077 -0.00067 -0.00017 2.18047 A6 2.01097 0.00087 -0.00089 0.00419 0.00303 2.01400 A7 1.93954 0.00062 -0.00005 0.00174 0.00169 1.94122 A8 1.91641 0.00004 -0.00027 0.00087 0.00060 1.91701 A9 1.93737 -0.00105 0.00083 -0.00888 -0.00805 1.92932 A10 1.89891 -0.00045 0.00029 -0.00111 -0.00082 1.89810 A11 1.89671 0.00046 -0.00040 0.00329 0.00288 1.89959 A12 1.87327 0.00039 -0.00042 0.00431 0.00389 1.87716 A13 1.89667 0.00001 0.00003 0.00194 0.00197 1.89864 A14 1.89955 0.00020 -0.00001 0.00046 0.00043 1.89998 A15 1.94024 0.00013 -0.00021 -0.00060 -0.00081 1.93944 A16 1.87368 0.00032 -0.00029 0.00458 0.00429 1.87798 A17 1.91796 -0.00005 -0.00003 0.00080 0.00077 1.91874 A18 1.93409 -0.00059 0.00050 -0.00685 -0.00635 1.92774 A19 2.17601 0.00007 0.00061 0.00185 0.00214 2.17814 A20 2.01572 0.00029 -0.00079 0.00115 0.00004 2.01576 A21 2.09039 -0.00033 0.00013 -0.00092 -0.00111 2.08928 A22 2.13246 -0.00062 0.00028 -0.00335 -0.00308 2.12939 A23 2.13184 -0.00089 0.00047 -0.00476 -0.00430 2.12754 A24 2.01887 0.00150 -0.00075 0.00809 0.00734 2.02621 D1 0.00210 0.00030 0.00016 0.00027 0.00047 0.00257 D2 3.09865 0.00092 -0.00083 0.04599 0.04512 -3.13942 D3 -3.13249 -0.00038 0.00117 -0.02567 -0.02446 3.12624 D4 -0.03594 0.00024 0.00018 0.02005 0.02019 -0.01575 D5 -1.95664 -0.00048 -0.01142 -0.05158 -0.06302 -2.01966 D6 2.22483 -0.00035 -0.01157 -0.05189 -0.06349 2.16134 D7 0.15637 -0.00020 -0.01140 -0.05228 -0.06370 0.09267 D8 1.14175 0.00009 -0.01235 -0.00786 -0.02019 1.12156 D9 -0.95997 0.00022 -0.01251 -0.00818 -0.02066 -0.98063 D10 -3.02843 0.00037 -0.01234 -0.00856 -0.02088 -3.04931 D11 -0.95614 -0.00044 0.00198 -0.01627 -0.01430 -0.97043 D12 1.07912 0.00005 0.00164 -0.00950 -0.00785 1.07127 D13 -3.06908 -0.00047 0.00212 -0.01816 -0.01604 -3.08512 D14 1.15590 -0.00030 0.00180 -0.01482 -0.01302 1.14288 D15 -3.09203 0.00019 0.00146 -0.00805 -0.00658 -3.09861 D16 -0.95705 -0.00033 0.00195 -0.01671 -0.01477 -0.97181 D17 -3.09285 0.00017 0.00124 -0.00849 -0.00724 -3.10010 D18 -1.05759 0.00066 0.00091 -0.00171 -0.00080 -1.05840 D19 1.07739 0.00014 0.00139 -0.01038 -0.00899 1.06840 D20 -1.88437 -0.00048 -0.01643 -0.10717 -0.12361 -2.00798 D21 1.20725 0.00014 -0.01801 -0.05864 -0.07665 1.13060 D22 2.29841 -0.00054 -0.01631 -0.10974 -0.12606 2.17235 D23 -0.89315 0.00008 -0.01790 -0.06121 -0.07910 -0.97225 D24 0.23048 -0.00053 -0.01624 -0.11167 -0.12792 0.10256 D25 -2.96108 0.00008 -0.01783 -0.06315 -0.08096 -3.04204 D26 3.09432 0.00080 -0.00104 0.04272 0.04167 3.13599 D27 -0.05130 0.00063 -0.00092 0.03639 0.03546 -0.01584 D28 0.00469 0.00014 0.00062 -0.00780 -0.00717 -0.00248 D29 -3.14092 -0.00003 0.00074 -0.01413 -0.01338 3.12888 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.190224 0.001800 NO RMS Displacement 0.063277 0.001200 NO Predicted change in Energy=-2.336136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281386 4.511664 -0.096978 2 6 0 -0.143489 3.634302 0.873777 3 1 0 -0.933878 5.359590 -0.008671 4 1 0 0.265377 4.429665 -1.018703 5 1 0 -0.698827 3.759178 1.788375 6 6 0 0.753611 2.424090 0.822372 7 6 0 -0.071520 1.109215 0.886033 8 1 0 1.446619 2.442731 1.659844 9 1 0 1.341248 2.424734 -0.088224 10 1 0 -0.692138 1.128364 1.777981 11 1 0 -0.732294 1.068304 0.027813 12 6 0 0.831203 -0.097796 0.913782 13 6 0 0.896510 -1.008663 -0.033659 14 1 0 1.456753 -0.188912 1.785831 15 1 0 1.560899 -1.849551 0.030290 16 1 0 0.280441 -0.958714 -0.913009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315729 0.000000 3 H 1.073556 2.092856 0.000000 4 H 1.074826 2.093144 1.822947 0.000000 5 H 2.072450 1.077257 2.417838 3.042849 0.000000 6 C 2.504872 1.507330 3.486461 2.765910 2.196632 7 C 3.547818 2.526143 4.428300 3.842774 2.868804 8 H 3.217593 2.136864 4.118103 3.538057 2.520414 9 H 2.643538 2.143116 3.714284 2.458259 3.076406 10 H 3.889847 2.719987 4.599330 4.431350 2.630842 11 H 3.474999 2.765265 4.296172 3.659138 3.215820 12 C 4.848362 3.857484 5.809431 4.955054 4.240537 13 C 5.644950 4.843776 6.626129 5.562738 5.347636 14 H 5.353645 4.243771 6.302478 5.533177 4.498216 15 H 6.623841 5.804228 7.628705 6.496717 6.297227 16 H 5.559370 4.946526 6.497180 5.389437 5.524033 6 7 8 9 10 6 C 0.000000 7 C 1.553638 0.000000 8 H 1.087183 2.163746 0.000000 9 H 1.083746 2.162332 1.751334 0.000000 10 H 2.163858 1.086787 2.513125 3.049255 0.000000 11 H 2.162728 1.083899 3.049629 2.480512 1.751659 12 C 2.524735 1.507499 2.718386 2.761760 2.137961 13 C 3.540764 2.503662 3.883645 3.462511 3.220672 14 H 2.872359 2.197814 2.634677 3.218163 2.520518 15 H 4.420760 3.485883 4.592624 4.281566 4.122934 16 H 3.831292 2.763468 4.421467 3.640508 3.541643 11 12 13 14 15 11 H 0.000000 12 C 2.142254 0.000000 13 C 2.640184 1.315898 0.000000 14 H 3.076223 1.077072 2.072778 0.000000 15 H 3.711148 2.093242 1.073590 2.418779 0.000000 16 H 2.453483 2.093247 1.074845 3.043032 1.822904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824166 0.613021 -0.006935 2 6 0 -1.925942 -0.345022 -0.087487 3 1 0 -3.787876 0.529591 -0.472579 4 1 0 -2.641392 1.518319 0.542865 5 1 0 -2.152519 -1.243729 -0.636552 6 6 0 -0.556686 -0.299443 0.541087 7 6 0 0.559141 -0.312281 -0.539910 8 1 0 -0.421367 -1.158671 1.193302 9 1 0 -0.446144 0.591890 1.147560 10 1 0 0.422179 -1.184303 -1.173885 11 1 0 0.452047 0.567075 -1.164490 12 6 0 1.927361 -0.346040 0.092061 13 6 0 2.820778 0.615740 0.000550 14 1 0 2.156460 -1.235627 0.654406 15 1 0 3.781860 0.546509 0.473967 16 1 0 2.633829 1.513094 -0.560787 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4640917 1.4220078 1.3781816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3428870758 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) = -231.692554415 A.U. after 11 cycles Convg = 0.3994D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725172 0.001023514 -0.000601327 2 6 0.001022473 0.001384283 0.001414404 3 1 -0.000479718 -0.000514817 0.000128560 4 1 -0.000257426 -0.000542043 0.000031206 5 1 -0.000509348 -0.000247897 -0.000395537 6 6 -0.000380222 -0.001389868 -0.000527056 7 6 0.000514752 0.001339535 -0.000857661 8 1 -0.000488887 0.000365757 0.000066675 9 1 -0.000224743 0.000355452 -0.000073199 10 1 0.000369564 -0.000401561 0.000212650 11 1 0.000205526 -0.000232221 0.000066906 12 6 -0.001194658 -0.001529042 0.001153713 13 6 -0.000220555 -0.000741073 -0.000582844 14 1 0.000515379 0.000288821 -0.000363249 15 1 0.000254080 0.000376672 0.000238385 16 1 0.000148613 0.000464488 0.000088374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529042 RMS 0.000668069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001195118 RMS 0.000364932 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.91D-01 RLast= 2.95D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.00237 0.00244 0.01269 0.01761 Eigenvalues --- 0.02621 0.02683 0.02688 0.03473 0.04192 Eigenvalues --- 0.04312 0.05370 0.05530 0.08927 0.09358 Eigenvalues --- 0.12455 0.12923 0.15073 0.15951 0.16000 Eigenvalues --- 0.16000 0.16005 0.16034 0.20848 0.21903 Eigenvalues --- 0.22120 0.22569 0.27045 0.28521 0.29552 Eigenvalues --- 0.37016 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37262 0.37422 Eigenvalues --- 0.53940 0.606201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.45604005D-05. Quartic linear search produced a step of -0.19272. Iteration 1 RMS(Cart)= 0.00873490 RMS(Int)= 0.00005817 Iteration 2 RMS(Cart)= 0.00007879 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48637 0.00030 0.00024 0.00070 0.00093 2.48730 R2 2.02873 -0.00010 0.00006 -0.00039 -0.00033 2.02840 R3 2.03113 -0.00012 0.00023 -0.00059 -0.00036 2.03077 R4 2.03572 -0.00010 0.00013 -0.00047 -0.00034 2.03538 R5 2.84844 0.00061 -0.00095 0.00427 0.00332 2.85176 R6 2.93595 0.00005 0.00000 -0.00077 -0.00077 2.93518 R7 2.05448 -0.00025 0.00000 -0.00068 -0.00068 2.05379 R8 2.04798 -0.00006 0.00016 -0.00053 -0.00036 2.04762 R9 2.05373 -0.00004 -0.00031 0.00028 -0.00003 2.05370 R10 2.04827 -0.00017 0.00037 -0.00104 -0.00067 2.04760 R11 2.84876 0.00063 -0.00040 0.00355 0.00314 2.85191 R12 2.48669 0.00012 0.00015 0.00060 0.00075 2.48744 R13 2.03537 -0.00002 0.00008 -0.00022 -0.00014 2.03523 R14 2.02879 -0.00012 0.00004 -0.00038 -0.00033 2.02846 R15 2.03116 -0.00014 0.00030 -0.00081 -0.00051 2.03066 A1 2.12903 -0.00029 0.00068 -0.00275 -0.00209 2.12694 A2 2.12766 -0.00020 0.00076 -0.00229 -0.00156 2.12610 A3 2.02637 0.00051 -0.00142 0.00523 0.00379 2.03015 A4 2.08872 0.00008 0.00040 -0.00056 -0.00017 2.08855 A5 2.18047 -0.00047 0.00003 -0.00226 -0.00223 2.17824 A6 2.01400 0.00039 -0.00058 0.00282 0.00222 2.01622 A7 1.94122 0.00101 -0.00033 0.00371 0.00339 1.94461 A8 1.91701 -0.00059 -0.00012 -0.00320 -0.00332 1.91369 A9 1.92932 -0.00053 0.00155 -0.00523 -0.00369 1.92563 A10 1.89810 -0.00015 0.00016 -0.00063 -0.00047 1.89763 A11 1.89959 -0.00005 -0.00056 0.00213 0.00158 1.90117 A12 1.87716 0.00029 -0.00075 0.00331 0.00256 1.87972 A13 1.89864 -0.00018 -0.00038 -0.00086 -0.00123 1.89741 A14 1.89998 -0.00016 -0.00008 0.00171 0.00163 1.90161 A15 1.93944 0.00120 0.00016 0.00409 0.00425 1.94369 A16 1.87798 0.00029 -0.00083 0.00267 0.00183 1.87981 A17 1.91874 -0.00071 -0.00015 -0.00394 -0.00409 1.91465 A18 1.92774 -0.00046 0.00122 -0.00364 -0.00242 1.92532 A19 2.17814 -0.00008 -0.00041 0.00044 0.00006 2.17820 A20 2.01576 0.00013 -0.00001 0.00037 0.00039 2.01615 A21 2.08928 -0.00005 0.00021 -0.00083 -0.00058 2.08869 A22 2.12939 -0.00032 0.00059 -0.00271 -0.00214 2.12725 A23 2.12754 -0.00020 0.00083 -0.00249 -0.00168 2.12586 A24 2.02621 0.00053 -0.00141 0.00529 0.00386 2.03007 D1 0.00257 -0.00024 -0.00009 0.00276 0.00266 0.00523 D2 -3.13942 -0.00077 -0.00869 -0.00977 -0.01845 3.12532 D3 3.12624 0.00067 0.00471 0.01627 0.02097 -3.13598 D4 -0.01575 0.00014 -0.00389 0.00374 -0.00014 -0.01589 D5 -2.01966 0.00019 0.01215 -0.00455 0.00760 -2.01206 D6 2.16134 0.00012 0.01223 -0.00405 0.00820 2.16955 D7 0.09267 0.00045 0.01228 -0.00292 0.00936 0.10203 D8 1.12156 -0.00032 0.00389 -0.01661 -0.01273 1.10883 D9 -0.98063 -0.00039 0.00398 -0.01610 -0.01213 -0.99275 D10 -3.04931 -0.00006 0.00402 -0.01498 -0.01097 -3.06027 D11 -0.97043 -0.00010 0.00276 -0.01079 -0.00803 -0.97847 D12 1.07127 0.00006 0.00151 -0.00713 -0.00562 1.06565 D13 -3.08512 0.00015 0.00309 -0.00791 -0.00481 -3.08993 D14 1.14288 -0.00029 0.00251 -0.01285 -0.01034 1.13254 D15 -3.09861 -0.00014 0.00127 -0.00919 -0.00793 -3.10654 D16 -0.97181 -0.00005 0.00285 -0.00996 -0.00712 -0.97893 D17 -3.10010 -0.00005 0.00140 -0.00806 -0.00667 -3.10676 D18 -1.05840 0.00011 0.00015 -0.00441 -0.00426 -1.06265 D19 1.06840 0.00019 0.00173 -0.00518 -0.00344 1.06496 D20 -2.00798 0.00014 0.02382 -0.02988 -0.00606 -2.01404 D21 1.13060 -0.00031 0.01477 -0.03581 -0.02104 1.10956 D22 2.17235 0.00006 0.02429 -0.02885 -0.00455 2.16780 D23 -0.97225 -0.00039 0.01524 -0.03478 -0.01953 -0.99179 D24 0.10256 0.00043 0.02465 -0.02744 -0.00279 0.09977 D25 -3.04204 -0.00003 0.01560 -0.03337 -0.01778 -3.05981 D26 3.13599 -0.00047 -0.00803 -0.00215 -0.01018 3.12581 D27 -0.01584 0.00003 -0.00683 0.01027 0.00344 -0.01239 D28 -0.00248 0.00001 0.00138 0.00401 0.00539 0.00291 D29 3.12888 0.00050 0.00258 0.01643 0.01900 -3.13530 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.025473 0.001800 NO RMS Displacement 0.008757 0.001200 NO Predicted change in Energy=-5.243344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276609 4.512273 -0.098741 2 6 0 -0.140843 3.639622 0.877216 3 1 0 -0.939701 5.352601 -0.019331 4 1 0 0.270357 4.422271 -1.019377 5 1 0 -0.710230 3.760527 1.783460 6 6 0 0.754811 2.426019 0.829119 7 6 0 -0.068889 1.110500 0.887900 8 1 0 1.441917 2.445377 1.670956 9 1 0 1.346084 2.430247 -0.078882 10 1 0 -0.687027 1.125797 1.781624 11 1 0 -0.730199 1.070711 0.030487 12 6 0 0.830818 -0.100908 0.912255 13 6 0 0.889099 -1.012590 -0.035413 14 1 0 1.470233 -0.186665 1.774647 15 1 0 1.558141 -1.849905 0.023763 16 1 0 0.271167 -0.957675 -0.912830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316223 0.000000 3 H 1.073382 2.091953 0.000000 4 H 1.074636 2.092532 1.824787 0.000000 5 H 2.072638 1.077078 2.416073 3.042261 0.000000 6 C 2.505435 1.509086 3.486563 2.763450 2.199551 7 C 3.548051 2.530168 4.424568 3.836746 2.869841 8 H 3.218263 2.135737 4.120816 3.538157 2.524681 9 H 2.639764 2.141883 3.710594 2.451505 3.076749 10 H 3.895181 2.726828 4.601430 4.430455 2.634833 11 H 3.473729 2.768320 4.287302 3.651888 3.210674 12 C 4.850767 3.864831 5.808902 4.950198 4.247882 13 C 5.646857 4.851469 6.622720 5.557765 5.352457 14 H 5.351734 4.247520 6.301556 5.521645 4.509415 15 H 6.622584 5.809461 7.623462 6.487428 6.302300 16 H 5.557259 4.950673 6.487228 5.381002 5.522187 6 7 8 9 10 6 C 0.000000 7 C 1.553231 0.000000 8 H 1.086821 2.162779 0.000000 9 H 1.083553 2.162995 1.752525 0.000000 10 H 2.162577 1.086771 2.507178 3.049034 0.000000 11 H 2.163314 1.083545 3.049416 2.484200 1.752535 12 C 2.529436 1.509163 2.726286 2.766694 2.136459 13 C 3.548166 2.505545 3.895490 3.473306 3.218461 14 H 2.869141 2.199512 2.634237 3.209238 2.525148 15 H 4.424643 3.486826 4.601761 4.286631 4.121365 16 H 3.836363 2.763261 4.430279 3.650881 3.538230 11 12 13 14 15 11 H 0.000000 12 C 2.141723 0.000000 13 C 2.639434 1.316296 0.000000 14 H 3.076522 1.076998 2.072724 0.000000 15 H 3.710329 2.092226 1.073413 2.416545 0.000000 16 H 2.450904 2.092413 1.074577 3.042161 1.824714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823258 0.617218 0.000839 2 6 0 1.930534 -0.345908 0.089569 3 1 0 3.781295 0.547738 0.479887 4 1 0 2.632706 1.516867 -0.555186 5 1 0 2.156107 -1.230896 0.660544 6 6 0 0.558972 -0.309609 -0.538794 7 6 0 -0.559054 -0.309366 0.539419 8 1 0 0.426876 -1.178444 -1.178212 9 1 0 0.451344 0.573781 -1.156957 10 1 0 -0.426625 -1.177807 1.179219 11 1 0 -0.452093 0.574404 1.157141 12 6 0 -1.930112 -0.345652 -0.090230 13 6 0 -2.823599 0.616801 -0.000776 14 1 0 -2.155457 -1.231034 -0.660530 15 1 0 -3.781459 0.547536 -0.480277 16 1 0 -2.632693 1.516947 0.554209 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4211454 1.4203229 1.3760960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2397231128 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) = -231.692598326 A.U. after 13 cycles Convg = 0.2183D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049237 -0.000285035 -0.000085564 2 6 -0.000228000 -0.000206140 -0.000051061 3 1 0.000025709 0.000009869 0.000042652 4 1 0.000128159 0.000084463 0.000104010 5 1 0.000172662 0.000089745 0.000081031 6 6 -0.000101829 -0.000293027 -0.000133655 7 6 0.000251624 0.000415346 -0.000233232 8 1 0.000024802 0.000090884 0.000021168 9 1 0.000071751 0.000127641 -0.000018616 10 1 -0.000007228 -0.000205540 0.000060100 11 1 -0.000077830 -0.000066053 -0.000009663 12 6 -0.000106560 -0.000067167 0.000064802 13 6 0.000260899 0.000518809 -0.000166067 14 1 -0.000081486 -0.000070083 0.000105590 15 1 -0.000062010 0.000001942 0.000095047 16 1 -0.000221427 -0.000145654 0.000123457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518809 RMS 0.000162485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312867 RMS 0.000118545 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 8.37D-01 RLast= 6.10D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.00237 0.00244 0.01280 0.01761 Eigenvalues --- 0.02660 0.02683 0.02911 0.03831 0.04180 Eigenvalues --- 0.04298 0.05333 0.05464 0.08750 0.08971 Eigenvalues --- 0.12540 0.12860 0.14427 0.15950 0.15999 Eigenvalues --- 0.16000 0.16004 0.16046 0.20556 0.22002 Eigenvalues --- 0.22119 0.23027 0.27969 0.28547 0.29958 Eigenvalues --- 0.37031 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37238 0.37271 0.37417 Eigenvalues --- 0.53937 0.605731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.94335743D-06. Quartic linear search produced a step of -0.13741. Iteration 1 RMS(Cart)= 0.00224161 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48730 -0.00018 -0.00013 -0.00003 -0.00016 2.48714 R2 2.02840 -0.00001 0.00005 -0.00008 -0.00004 2.02836 R3 2.03077 -0.00003 0.00005 -0.00013 -0.00008 2.03069 R4 2.03538 -0.00001 0.00005 -0.00010 -0.00006 2.03533 R5 2.85176 -0.00027 -0.00046 -0.00011 -0.00056 2.85120 R6 2.93518 -0.00030 0.00011 -0.00104 -0.00094 2.93425 R7 2.05379 0.00003 0.00009 -0.00010 0.00000 2.05379 R8 2.04762 0.00006 0.00005 0.00005 0.00010 2.04772 R9 2.05370 0.00005 0.00000 0.00006 0.00006 2.05376 R10 2.04760 0.00006 0.00009 0.00001 0.00010 2.04770 R11 2.85191 -0.00031 -0.00043 -0.00019 -0.00062 2.85128 R12 2.48744 -0.00030 -0.00010 -0.00026 -0.00037 2.48707 R13 2.03523 0.00004 0.00002 0.00006 0.00008 2.03531 R14 2.02846 -0.00003 0.00005 -0.00015 -0.00011 2.02835 R15 2.03066 0.00002 0.00007 -0.00004 0.00003 2.03069 A1 2.12694 -0.00003 0.00029 -0.00056 -0.00027 2.12667 A2 2.12610 -0.00001 0.00021 -0.00035 -0.00013 2.12596 A3 2.03015 0.00003 -0.00052 0.00091 0.00039 2.03055 A4 2.08855 0.00012 0.00002 0.00054 0.00057 2.08911 A5 2.17824 -0.00019 0.00031 -0.00127 -0.00096 2.17728 A6 2.01622 0.00007 -0.00031 0.00074 0.00044 2.01666 A7 1.94461 -0.00024 -0.00047 -0.00023 -0.00070 1.94392 A8 1.91369 0.00001 0.00046 -0.00131 -0.00086 1.91283 A9 1.92563 0.00001 0.00051 -0.00089 -0.00039 1.92524 A10 1.89763 0.00012 0.00006 0.00054 0.00060 1.89823 A11 1.90117 0.00017 -0.00022 0.00151 0.00130 1.90247 A12 1.87972 -0.00006 -0.00035 0.00044 0.00009 1.87981 A13 1.89741 0.00016 0.00017 0.00068 0.00085 1.89825 A14 1.90161 0.00005 -0.00022 0.00117 0.00095 1.90256 A15 1.94369 -0.00005 -0.00058 0.00078 0.00020 1.94389 A16 1.87981 -0.00003 -0.00025 0.00022 -0.00003 1.87977 A17 1.91465 -0.00015 0.00056 -0.00256 -0.00200 1.91265 A18 1.92532 0.00002 0.00033 -0.00028 0.00006 1.92538 A19 2.17820 -0.00021 -0.00001 -0.00088 -0.00088 2.17732 A20 2.01615 0.00009 -0.00005 0.00049 0.00044 2.01659 A21 2.08869 0.00011 0.00008 0.00035 0.00043 2.08912 A22 2.12725 -0.00008 0.00029 -0.00085 -0.00056 2.12669 A23 2.12586 0.00003 0.00023 -0.00015 0.00007 2.12594 A24 2.03007 0.00005 -0.00053 0.00102 0.00048 2.03055 D1 0.00523 -0.00001 -0.00037 -0.00139 -0.00176 0.00347 D2 3.12532 0.00008 0.00254 -0.00102 0.00152 3.12683 D3 -3.13598 -0.00020 -0.00288 -0.00269 -0.00557 -3.14155 D4 -0.01589 -0.00011 0.00002 -0.00232 -0.00230 -0.01819 D5 -2.01206 -0.00005 -0.00104 0.00248 0.00144 -2.01062 D6 2.16955 -0.00006 -0.00113 0.00282 0.00170 2.17124 D7 0.10203 0.00001 -0.00129 0.00363 0.00235 0.10437 D8 1.10883 0.00003 0.00175 0.00284 0.00459 1.11342 D9 -0.99275 0.00003 0.00167 0.00318 0.00485 -0.98790 D10 -3.06027 0.00009 0.00151 0.00399 0.00550 -3.05477 D11 -0.97847 -0.00005 0.00110 -0.00008 0.00103 -0.97744 D12 1.06565 0.00004 0.00077 0.00121 0.00199 1.06763 D13 -3.08993 0.00006 0.00066 0.00217 0.00283 -3.08710 D14 1.13254 -0.00011 0.00142 -0.00150 -0.00008 1.13246 D15 -3.10654 -0.00003 0.00109 -0.00021 0.00088 -3.10565 D16 -0.97893 0.00000 0.00098 0.00075 0.00172 -0.97720 D17 -3.10676 -0.00002 0.00092 0.00017 0.00109 -3.10568 D18 -1.06265 0.00006 0.00058 0.00146 0.00205 -1.06061 D19 1.06496 0.00009 0.00047 0.00242 0.00289 1.06785 D20 -2.01404 0.00001 0.00083 0.00296 0.00379 -2.01025 D21 1.10956 0.00003 0.00289 -0.00009 0.00280 1.11236 D22 2.16780 -0.00006 0.00063 0.00331 0.00393 2.17173 D23 -0.99179 -0.00004 0.00268 0.00025 0.00293 -0.98885 D24 0.09977 0.00005 0.00038 0.00478 0.00517 0.10494 D25 -3.05981 0.00007 0.00244 0.00173 0.00417 -3.05565 D26 3.12581 0.00009 0.00140 -0.00018 0.00121 3.12703 D27 -0.01239 -0.00024 -0.00047 -0.00715 -0.00763 -0.02002 D28 0.00291 0.00006 -0.00074 0.00299 0.00225 0.00516 D29 -3.13530 -0.00026 -0.00261 -0.00398 -0.00659 3.14130 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007977 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-4.617446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277871 4.510596 -0.098755 2 6 0 -0.140635 3.638816 0.877658 3 1 0 -0.939779 5.351724 -0.018195 4 1 0 0.269197 4.420790 -1.019301 5 1 0 -0.706009 3.761728 1.786108 6 6 0 0.755045 2.425672 0.827817 7 6 0 -0.068976 1.110934 0.886480 8 1 0 1.442416 2.445226 1.669430 9 1 0 1.345945 2.431516 -0.080481 10 1 0 -0.687371 1.125557 1.780076 11 1 0 -0.730084 1.070191 0.028891 12 6 0 0.829796 -0.100710 0.913110 13 6 0 0.891037 -1.010344 -0.036068 14 1 0 1.466193 -0.187943 1.777635 15 1 0 1.558449 -1.848744 0.025096 16 1 0 0.271775 -0.956808 -0.912651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316137 0.000000 3 H 1.073363 2.091706 0.000000 4 H 1.074594 2.092343 1.824958 0.000000 5 H 2.072875 1.077049 2.416245 3.042319 0.000000 6 C 2.504467 1.508789 3.485676 2.761954 2.199556 7 C 3.545705 2.528913 4.422785 3.834255 2.870862 8 H 3.217393 2.134856 4.119546 3.536746 2.522404 9 H 2.638122 2.141384 3.708912 2.449078 3.076383 10 H 3.893095 2.725757 4.599779 4.428329 2.636244 11 H 3.472345 2.768699 4.286923 3.650176 3.214462 12 C 4.849221 3.863554 5.807560 4.948985 4.247264 13 C 5.643674 4.849117 6.620280 5.554337 5.351967 14 H 5.351530 4.246874 6.300922 5.522325 4.507598 15 H 6.620319 5.807501 7.621663 6.485368 6.301296 16 H 5.554912 4.949248 6.485791 5.378657 5.523038 6 7 8 9 10 6 C 0.000000 7 C 1.552736 0.000000 8 H 1.086819 2.162788 0.000000 9 H 1.083606 2.163551 1.752622 0.000000 10 H 2.162790 1.086803 2.507939 3.049849 0.000000 11 H 2.163613 1.083598 3.049893 2.484968 1.752581 12 C 2.528926 1.508835 2.725639 2.768718 2.134750 13 C 3.545560 2.504504 3.892776 3.472076 3.217426 14 H 2.870343 2.199542 2.635498 3.213817 2.522524 15 H 4.422720 3.485712 4.599508 4.286832 4.119482 16 H 3.834573 2.761981 4.428473 3.650628 3.536522 11 12 13 14 15 11 H 0.000000 12 C 2.141513 0.000000 13 C 2.638348 1.316102 0.000000 14 H 3.076466 1.077040 2.072840 0.000000 15 H 3.709121 2.091680 1.073356 2.416229 0.000000 16 H 2.449275 2.092294 1.074592 3.042273 1.824951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821874 0.617074 0.001970 2 6 0 1.929711 -0.346613 0.088961 3 1 0 3.780552 0.546197 0.479484 4 1 0 2.631360 1.516834 -0.553808 5 1 0 2.156529 -1.234217 0.655307 6 6 0 0.558458 -0.308338 -0.539248 7 6 0 -0.558473 -0.308379 0.539387 8 1 0 0.426340 -1.176725 -1.179267 9 1 0 0.452344 0.575563 -1.157035 10 1 0 -0.426495 -1.176909 1.179214 11 1 0 -0.452329 0.575346 1.157405 12 6 0 -1.929748 -0.346653 -0.088881 13 6 0 -2.821798 0.617122 -0.002228 14 1 0 -2.156082 -1.233804 -0.656112 15 1 0 -3.780524 0.546141 -0.479619 16 1 0 -2.631836 1.516305 0.554667 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4221120 1.4215814 1.3772139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2875866717 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) = -231.692601988 A.U. after 9 cycles Convg = 0.3751D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013425 -0.000001712 0.000066223 2 6 -0.000017161 0.000027943 -0.000058927 3 1 -0.000003956 0.000021510 -0.000027422 4 1 -0.000031339 -0.000007891 -0.000006077 5 1 -0.000003105 -0.000021728 -0.000016640 6 6 -0.000109424 -0.000112088 0.000020470 7 6 0.000101425 0.000059245 0.000061303 8 1 0.000061196 -0.000029687 0.000006978 9 1 0.000019326 -0.000019564 0.000013341 10 1 -0.000076299 0.000048511 0.000020150 11 1 -0.000009461 0.000014493 0.000003998 12 6 0.000119333 0.000111587 -0.000126532 13 6 -0.000153513 -0.000125560 0.000123713 14 1 -0.000024878 -0.000002989 0.000009885 15 1 0.000041433 0.000001158 -0.000050343 16 1 0.000072999 0.000036772 -0.000040119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153513 RMS 0.000061205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158890 RMS 0.000034537 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 7.93D-01 RLast= 1.92D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00185 0.00237 0.00243 0.01302 0.01773 Eigenvalues --- 0.02671 0.02680 0.03080 0.04175 0.04291 Eigenvalues --- 0.04464 0.05357 0.05563 0.08866 0.08981 Eigenvalues --- 0.12544 0.12848 0.14559 0.15944 0.15996 Eigenvalues --- 0.16000 0.16001 0.16093 0.20681 0.21986 Eigenvalues --- 0.22111 0.22963 0.27911 0.28512 0.29425 Eigenvalues --- 0.37036 0.37165 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37254 0.37263 0.37480 Eigenvalues --- 0.53998 0.605511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89328656D-07. Quartic linear search produced a step of -0.17137. Iteration 1 RMS(Cart)= 0.00152767 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 -0.00001 0.00003 -0.00009 -0.00006 2.48708 R2 2.02836 0.00002 0.00001 0.00003 0.00004 2.02840 R3 2.03069 -0.00001 0.00001 -0.00004 -0.00003 2.03066 R4 2.03533 -0.00001 0.00001 -0.00005 -0.00004 2.03529 R5 2.85120 0.00004 0.00010 -0.00007 0.00003 2.85123 R6 2.93425 -0.00016 0.00016 -0.00059 -0.00043 2.93381 R7 2.05379 0.00004 0.00000 0.00009 0.00009 2.05388 R8 2.04772 0.00000 -0.00002 0.00002 0.00001 2.04772 R9 2.05376 0.00006 -0.00001 0.00014 0.00013 2.05389 R10 2.04770 0.00000 -0.00002 0.00003 0.00001 2.04771 R11 2.85128 0.00001 0.00011 -0.00015 -0.00004 2.85124 R12 2.48707 0.00003 0.00006 -0.00006 0.00000 2.48707 R13 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R14 2.02835 0.00002 0.00002 0.00003 0.00004 2.02839 R15 2.03069 -0.00001 -0.00001 -0.00001 -0.00001 2.03068 A1 2.12667 0.00004 0.00005 0.00014 0.00018 2.12685 A2 2.12596 -0.00001 0.00002 -0.00007 -0.00004 2.12592 A3 2.03055 -0.00003 -0.00007 -0.00007 -0.00014 2.03041 A4 2.08911 -0.00001 -0.00010 0.00010 0.00000 2.08911 A5 2.17728 0.00004 0.00016 -0.00006 0.00010 2.17738 A6 2.01666 -0.00003 -0.00008 -0.00003 -0.00010 2.01656 A7 1.94392 -0.00004 0.00012 -0.00031 -0.00020 1.94372 A8 1.91283 0.00004 0.00015 0.00021 0.00036 1.91319 A9 1.92524 0.00002 0.00007 0.00001 0.00008 1.92532 A10 1.89823 0.00000 -0.00010 0.00020 0.00009 1.89833 A11 1.90247 0.00000 -0.00022 0.00014 -0.00008 1.90239 A12 1.87981 -0.00002 -0.00001 -0.00024 -0.00025 1.87956 A13 1.89825 0.00000 -0.00015 0.00030 0.00015 1.89841 A14 1.90256 0.00000 -0.00016 -0.00005 -0.00022 1.90235 A15 1.94389 -0.00005 -0.00003 -0.00015 -0.00019 1.94370 A16 1.87977 -0.00002 0.00001 -0.00022 -0.00021 1.87956 A17 1.91265 0.00006 0.00034 0.00016 0.00050 1.91315 A18 1.92538 0.00001 -0.00001 -0.00003 -0.00004 1.92533 A19 2.17732 0.00004 0.00015 -0.00011 0.00004 2.17736 A20 2.01659 -0.00003 -0.00008 0.00003 -0.00004 2.01655 A21 2.08912 -0.00001 -0.00007 0.00010 0.00002 2.08914 A22 2.12669 0.00003 0.00010 0.00006 0.00015 2.12684 A23 2.12594 0.00000 -0.00001 0.00001 0.00000 2.12593 A24 2.03055 -0.00003 -0.00008 -0.00006 -0.00014 2.03041 D1 0.00347 0.00000 0.00030 -0.00029 0.00001 0.00348 D2 3.12683 -0.00001 -0.00026 -0.00005 -0.00031 3.12652 D3 -3.14155 0.00003 0.00095 -0.00034 0.00061 -3.14093 D4 -0.01819 0.00002 0.00039 -0.00010 0.00030 -0.01789 D5 -2.01062 0.00001 -0.00025 0.00154 0.00130 -2.00932 D6 2.17124 0.00001 -0.00029 0.00136 0.00107 2.17231 D7 0.10437 0.00000 -0.00040 0.00152 0.00112 0.10549 D8 1.11342 0.00001 -0.00079 0.00178 0.00099 1.11441 D9 -0.98790 0.00000 -0.00083 0.00160 0.00077 -0.98714 D10 -3.05477 -0.00001 -0.00094 0.00175 0.00081 -3.05396 D11 -0.97744 0.00001 -0.00018 0.00025 0.00007 -0.97737 D12 1.06763 -0.00001 -0.00034 0.00012 -0.00022 1.06741 D13 -3.08710 -0.00003 -0.00048 -0.00006 -0.00054 -3.08764 D14 1.13246 0.00004 0.00001 0.00044 0.00045 1.13291 D15 -3.10565 0.00001 -0.00015 0.00031 0.00016 -3.10549 D16 -0.97720 0.00000 -0.00030 0.00014 -0.00016 -0.97736 D17 -3.10568 0.00002 -0.00019 0.00034 0.00016 -3.10552 D18 -1.06061 -0.00001 -0.00035 0.00022 -0.00013 -1.06074 D19 1.06785 -0.00003 -0.00050 0.00004 -0.00045 1.06739 D20 -2.01025 0.00000 -0.00065 0.00199 0.00134 -2.00891 D21 1.11236 0.00003 -0.00048 0.00321 0.00273 1.11508 D22 2.17173 0.00000 -0.00067 0.00161 0.00093 2.17266 D23 -0.98885 0.00002 -0.00050 0.00282 0.00232 -0.98653 D24 0.10494 -0.00002 -0.00089 0.00180 0.00091 0.10585 D25 -3.05565 0.00000 -0.00071 0.00301 0.00230 -3.05335 D26 3.12703 -0.00003 -0.00021 -0.00042 -0.00063 3.12640 D27 -0.02002 0.00009 0.00131 0.00107 0.00238 -0.01764 D28 0.00516 -0.00006 -0.00039 -0.00168 -0.00207 0.00309 D29 3.14130 0.00006 0.00113 -0.00019 0.00094 -3.14095 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005289 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-4.081953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278231 4.509635 -0.099270 2 6 0 -0.140038 3.638782 0.877790 3 1 0 -0.940091 5.350859 -0.019054 4 1 0 0.267604 4.418684 -1.020419 5 1 0 -0.704585 3.762479 1.786624 6 6 0 0.755365 2.425403 0.828237 7 6 0 -0.069098 1.111229 0.887262 8 1 0 1.443100 2.444796 1.669620 9 1 0 1.346150 2.430712 -0.080143 10 1 0 -0.687620 1.126240 1.780847 11 1 0 -0.730324 1.070851 0.029739 12 6 0 0.829356 -0.100635 0.913428 13 6 0 0.890976 -1.009533 -0.036430 14 1 0 1.464239 -0.189390 1.778901 15 1 0 1.558530 -1.847898 0.024071 16 1 0 0.273797 -0.954010 -0.914350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316104 0.000000 3 H 1.073383 2.091799 0.000000 4 H 1.074580 2.092276 1.824886 0.000000 5 H 2.072828 1.077029 2.416379 3.042244 0.000000 6 C 2.504518 1.508804 3.485795 2.761994 2.199484 7 C 3.544876 2.528566 4.422047 3.832998 2.870857 8 H 3.217998 2.135163 4.120245 3.537561 2.522405 9 H 2.638352 2.141453 3.709163 2.449370 3.076351 10 H 3.892275 2.725477 4.598999 4.427159 2.636300 11 H 3.470773 2.768014 4.285423 3.647832 3.214369 12 C 4.848391 3.863190 5.806828 4.947684 4.247246 13 C 5.642004 4.848260 6.618738 5.551790 5.351770 14 H 5.352062 4.247424 6.301413 5.522905 4.507896 15 H 6.618695 5.806688 7.620175 6.482862 6.301160 16 H 5.551621 4.947399 6.482781 5.373744 5.522477 6 7 8 9 10 6 C 0.000000 7 C 1.552506 0.000000 8 H 1.086868 2.162690 0.000000 9 H 1.083609 2.163292 1.752504 0.000000 10 H 2.162752 1.086871 2.508172 3.049779 0.000000 11 H 2.163257 1.083603 3.049706 2.484560 1.752504 12 C 2.528557 1.508814 2.725386 2.768028 2.135147 13 C 3.544690 2.504512 3.892022 3.470501 3.218072 14 H 2.871134 2.199490 2.636537 3.214798 2.522179 15 H 4.421862 3.485786 4.598737 4.285145 4.120310 16 H 3.832616 2.761991 4.426743 3.647216 3.537775 11 12 13 14 15 11 H 0.000000 12 C 2.141468 0.000000 13 C 2.638369 1.316101 0.000000 14 H 3.076342 1.077032 2.072846 0.000000 15 H 3.709175 2.091789 1.073380 2.416396 0.000000 16 H 2.449413 2.092288 1.074587 3.042269 1.824887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821050 0.617579 -0.002382 2 6 0 -1.929551 -0.346783 -0.088204 3 1 0 -3.779845 0.546936 -0.479742 4 1 0 -2.629680 1.518095 0.551848 5 1 0 -2.156960 -1.234904 -0.653464 6 6 0 -0.558083 -0.308635 0.539578 7 6 0 0.558138 -0.309124 -0.539462 8 1 0 -0.425654 -1.176712 1.180036 9 1 0 -0.451470 0.575450 1.157021 10 1 0 0.425752 -1.177737 -1.179209 11 1 0 0.451533 0.574445 -1.157633 12 6 0 1.929601 -0.346773 0.088384 13 6 0 2.820952 0.617680 0.002096 14 1 0 2.157199 -1.234695 0.653885 15 1 0 3.779700 0.547462 0.479608 16 1 0 2.629383 1.517996 -0.552404 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4108756 1.4222671 1.3776814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3005429938 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) = -231.692602349 A.U. after 14 cycles Convg = 0.2347D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018111 0.000003656 0.000000630 2 6 0.000008137 0.000020346 0.000002127 3 1 0.000005255 0.000005064 -0.000006218 4 1 0.000001494 0.000005615 -0.000006644 5 1 -0.000003072 -0.000007101 0.000002168 6 6 -0.000037592 -0.000025140 0.000019530 7 6 0.000043776 0.000022803 0.000003566 8 1 0.000013390 0.000001146 -0.000001955 9 1 0.000006430 -0.000007004 0.000001096 10 1 -0.000009862 0.000008224 -0.000003711 11 1 -0.000010184 0.000001274 -0.000002113 12 6 -0.000036398 -0.000029431 0.000017448 13 6 0.000043542 0.000012274 -0.000020154 14 1 0.000011773 0.000011967 -0.000007768 15 1 -0.000013032 -0.000014597 -0.000000492 16 1 -0.000005545 -0.000009095 0.000002492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043776 RMS 0.000016004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025656 RMS 0.000009047 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 8.85D-01 RLast= 6.44D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00237 0.00243 0.01320 0.01892 Eigenvalues --- 0.02679 0.02755 0.03171 0.04158 0.04259 Eigenvalues --- 0.04837 0.05312 0.05414 0.08757 0.08972 Eigenvalues --- 0.12555 0.12853 0.14407 0.15905 0.15988 Eigenvalues --- 0.16000 0.16005 0.16047 0.20615 0.21975 Eigenvalues --- 0.22082 0.23332 0.27102 0.28552 0.28795 Eigenvalues --- 0.36864 0.37172 0.37208 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37241 0.37263 0.37459 Eigenvalues --- 0.53970 0.606831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.46049374D-08. Quartic linear search produced a step of -0.10289. Iteration 1 RMS(Cart)= 0.00031315 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.00002 0.00001 0.00001 0.00002 2.48710 R2 2.02840 0.00000 0.00000 0.00001 0.00000 2.02840 R3 2.03066 0.00001 0.00000 0.00001 0.00001 2.03067 R4 2.03529 0.00000 0.00000 0.00000 0.00001 2.03530 R5 2.85123 0.00003 0.00000 0.00007 0.00007 2.85130 R6 2.93381 -0.00002 0.00004 -0.00012 -0.00007 2.93374 R7 2.05388 0.00001 -0.00001 0.00004 0.00003 2.05391 R8 2.04772 0.00000 0.00000 0.00001 0.00001 2.04773 R9 2.05389 0.00000 -0.00001 0.00003 0.00002 2.05391 R10 2.04771 0.00001 0.00000 0.00002 0.00002 2.04773 R11 2.85124 0.00002 0.00000 0.00005 0.00005 2.85130 R12 2.48707 0.00002 0.00000 0.00003 0.00003 2.48710 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02839 0.00000 0.00000 0.00002 0.00001 2.02841 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03067 A1 2.12685 0.00001 -0.00002 0.00007 0.00005 2.12691 A2 2.12592 0.00000 0.00000 0.00001 0.00001 2.12593 A3 2.03041 -0.00001 0.00001 -0.00008 -0.00007 2.03034 A4 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A5 2.17738 0.00001 -0.00001 0.00009 0.00008 2.17746 A6 2.01656 -0.00001 0.00001 -0.00009 -0.00008 2.01648 A7 1.94372 0.00001 0.00002 0.00004 0.00006 1.94378 A8 1.91319 0.00000 -0.00004 0.00009 0.00005 1.91324 A9 1.92532 0.00000 -0.00001 0.00003 0.00002 1.92534 A10 1.89833 0.00000 -0.00001 0.00005 0.00004 1.89837 A11 1.90239 -0.00001 0.00001 -0.00009 -0.00008 1.90231 A12 1.87956 0.00000 0.00003 -0.00014 -0.00011 1.87945 A13 1.89841 -0.00001 -0.00002 -0.00002 -0.00004 1.89837 A14 1.90235 0.00000 0.00002 -0.00005 -0.00002 1.90232 A15 1.94370 0.00001 0.00002 0.00004 0.00006 1.94376 A16 1.87956 0.00000 0.00002 -0.00012 -0.00010 1.87946 A17 1.91315 0.00000 -0.00005 0.00015 0.00010 1.91325 A18 1.92533 0.00000 0.00000 -0.00001 0.00000 1.92533 A19 2.17736 0.00002 0.00000 0.00009 0.00009 2.17745 A20 2.01655 -0.00001 0.00000 -0.00007 -0.00007 2.01648 A21 2.08914 -0.00001 0.00000 -0.00002 -0.00002 2.08912 A22 2.12684 0.00001 -0.00002 0.00008 0.00007 2.12691 A23 2.12593 0.00000 0.00000 0.00000 0.00000 2.12593 A24 2.03041 -0.00001 0.00001 -0.00008 -0.00007 2.03034 D1 0.00348 0.00001 0.00000 0.00021 0.00021 0.00369 D2 3.12652 0.00000 0.00003 0.00005 0.00008 3.12661 D3 -3.14093 0.00000 -0.00006 0.00011 0.00005 -3.14088 D4 -0.01789 0.00000 -0.00003 -0.00004 -0.00007 -0.01796 D5 -2.00932 0.00000 -0.00013 0.00019 0.00006 -2.00926 D6 2.17231 0.00000 -0.00011 0.00004 -0.00007 2.17224 D7 0.10549 0.00000 -0.00011 0.00013 0.00002 0.10551 D8 1.11441 0.00000 -0.00010 0.00004 -0.00006 1.11435 D9 -0.98714 -0.00001 -0.00008 -0.00011 -0.00019 -0.98733 D10 -3.05396 0.00000 -0.00008 -0.00002 -0.00010 -3.05406 D11 -0.97737 0.00001 -0.00001 0.00007 0.00006 -0.97731 D12 1.06741 0.00000 0.00002 -0.00012 -0.00010 1.06732 D13 -3.08764 0.00000 0.00006 -0.00013 -0.00008 -3.08772 D14 1.13291 0.00001 -0.00005 0.00024 0.00019 1.13310 D15 -3.10549 0.00000 -0.00002 0.00005 0.00004 -3.10546 D16 -0.97736 0.00000 0.00002 0.00004 0.00006 -0.97731 D17 -3.10552 0.00000 -0.00002 0.00006 0.00004 -3.10548 D18 -1.06074 -0.00001 0.00001 -0.00013 -0.00011 -1.06085 D19 1.06739 -0.00001 0.00005 -0.00014 -0.00009 1.06730 D20 -2.00891 0.00000 -0.00014 -0.00025 -0.00039 -2.00930 D21 1.11508 -0.00001 -0.00028 -0.00055 -0.00083 1.11425 D22 2.17266 0.00000 -0.00010 -0.00035 -0.00045 2.17221 D23 -0.98653 -0.00001 -0.00024 -0.00065 -0.00089 -0.98742 D24 0.10585 0.00001 -0.00009 -0.00029 -0.00038 0.10547 D25 -3.05335 0.00000 -0.00024 -0.00059 -0.00082 -3.05417 D26 3.12640 0.00001 0.00006 0.00011 0.00017 3.12657 D27 -0.01764 -0.00001 -0.00024 -0.00013 -0.00038 -0.01802 D28 0.00309 0.00002 0.00021 0.00042 0.00063 0.00372 D29 -3.14095 0.00000 -0.00010 0.00018 0.00008 -3.14087 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-2.711828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5525 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8596 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8062 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.334 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6973 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7545 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5403 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.367 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.6177 -DE/DX = 0.0 ! ! A9 A(2,6,9) 110.3126 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.7661 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9988 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.6907 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.7707 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.9964 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3658 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.6909 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.6156 -DE/DX = 0.0 ! ! A18 A(11,7,12) 110.3135 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7534 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5399 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6991 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8591 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8071 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3337 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1995 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.1366 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9622 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -1.0251 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -115.1257 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 124.4643 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 6.0442 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 63.8511 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -56.5589 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -174.9791 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -55.9991 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 61.1583 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -176.9089 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.9109 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -177.9317 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -55.9988 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -177.9332 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -60.7758 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 61.157 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -115.102 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 63.8895 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 124.4844 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -56.5242 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.0646 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.9439 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.1296 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0108 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1773 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278231 4.509635 -0.099270 2 6 0 -0.140038 3.638782 0.877790 3 1 0 -0.940091 5.350859 -0.019054 4 1 0 0.267604 4.418684 -1.020419 5 1 0 -0.704585 3.762479 1.786624 6 6 0 0.755365 2.425403 0.828237 7 6 0 -0.069098 1.111229 0.887262 8 1 0 1.443100 2.444796 1.669620 9 1 0 1.346150 2.430712 -0.080143 10 1 0 -0.687620 1.126240 1.780847 11 1 0 -0.730324 1.070851 0.029739 12 6 0 0.829356 -0.100635 0.913428 13 6 0 0.890976 -1.009533 -0.036430 14 1 0 1.464239 -0.189390 1.778901 15 1 0 1.558530 -1.847898 0.024071 16 1 0 0.273797 -0.954010 -0.914350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316104 0.000000 3 H 1.073383 2.091799 0.000000 4 H 1.074580 2.092276 1.824886 0.000000 5 H 2.072828 1.077029 2.416379 3.042244 0.000000 6 C 2.504518 1.508804 3.485795 2.761994 2.199484 7 C 3.544876 2.528566 4.422047 3.832998 2.870857 8 H 3.217998 2.135163 4.120245 3.537561 2.522405 9 H 2.638352 2.141453 3.709163 2.449370 3.076351 10 H 3.892275 2.725477 4.598999 4.427159 2.636300 11 H 3.470773 2.768014 4.285423 3.647832 3.214369 12 C 4.848391 3.863190 5.806828 4.947684 4.247246 13 C 5.642004 4.848260 6.618738 5.551790 5.351770 14 H 5.352062 4.247424 6.301413 5.522905 4.507896 15 H 6.618695 5.806688 7.620175 6.482862 6.301160 16 H 5.551621 4.947399 6.482781 5.373744 5.522477 6 7 8 9 10 6 C 0.000000 7 C 1.552506 0.000000 8 H 1.086868 2.162690 0.000000 9 H 1.083609 2.163292 1.752504 0.000000 10 H 2.162752 1.086871 2.508172 3.049779 0.000000 11 H 2.163257 1.083603 3.049706 2.484560 1.752504 12 C 2.528557 1.508814 2.725386 2.768028 2.135147 13 C 3.544690 2.504512 3.892022 3.470501 3.218072 14 H 2.871134 2.199490 2.636537 3.214798 2.522179 15 H 4.421862 3.485786 4.598737 4.285145 4.120310 16 H 3.832616 2.761991 4.426743 3.647216 3.537775 11 12 13 14 15 11 H 0.000000 12 C 2.141468 0.000000 13 C 2.638369 1.316101 0.000000 14 H 3.076342 1.077032 2.072846 0.000000 15 H 3.709175 2.091789 1.073380 2.416396 0.000000 16 H 2.449413 2.092288 1.074587 3.042269 1.824887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821050 0.617579 -0.002382 2 6 0 -1.929551 -0.346783 -0.088204 3 1 0 -3.779845 0.546936 -0.479742 4 1 0 -2.629680 1.518095 0.551848 5 1 0 -2.156960 -1.234904 -0.653464 6 6 0 -0.558083 -0.308635 0.539578 7 6 0 0.558138 -0.309124 -0.539462 8 1 0 -0.425654 -1.176712 1.180036 9 1 0 -0.451470 0.575450 1.157021 10 1 0 0.425752 -1.177737 -1.179209 11 1 0 0.451533 0.574445 -1.157633 12 6 0 1.929601 -0.346773 0.088384 13 6 0 2.820952 0.617680 0.002096 14 1 0 2.157199 -1.234695 0.653885 15 1 0 3.779700 0.547462 0.479608 16 1 0 2.629383 1.517996 -0.552404 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4108756 1.4222671 1.3776814 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09901 -1.05386 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75535 -0.66087 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54874 -0.51609 -0.50738 -0.48285 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18368 0.19670 0.27885 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30704 0.33671 0.35886 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43969 0.51376 0.52705 Alpha virt. eigenvalues -- 0.60495 0.60505 0.86230 0.89314 0.93988 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99923 1.01455 1.02000 Alpha virt. eigenvalues -- 1.08625 1.10568 1.12084 1.12153 1.12706 Alpha virt. eigenvalues -- 1.16562 1.19382 1.28796 1.31661 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41349 Alpha virt. eigenvalues -- 1.45483 1.47140 1.62024 1.64194 1.73408 Alpha virt. eigenvalues -- 1.73439 1.79848 1.99837 2.14849 2.23395 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194384 0.545276 0.396085 0.399775 -0.040750 -0.079783 2 C 0.545276 5.269556 -0.051331 -0.054738 0.397890 0.272547 3 H 0.396085 -0.051331 0.466462 -0.021609 -0.002133 0.002631 4 H 0.399775 -0.054738 -0.021609 0.468198 0.002314 -0.001869 5 H -0.040750 0.397890 -0.002133 0.002314 0.460062 -0.040288 6 C -0.079783 0.272547 0.002631 -0.001869 -0.040288 5.464885 7 C 0.000818 -0.081867 -0.000068 0.000055 -0.000070 0.233699 8 H 0.000967 -0.048109 -0.000062 0.000058 -0.000488 0.385498 9 H 0.001736 -0.047382 0.000057 0.002200 0.002134 0.389224 10 H 0.000192 0.000341 0.000000 0.000004 0.001575 -0.050080 11 H 0.000843 0.000413 -0.000009 0.000055 0.000191 -0.042664 12 C -0.000035 0.004572 0.000001 -0.000002 -0.000063 -0.081872 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000817 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000069 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000818 0.000967 0.001736 0.000192 0.000843 -0.000035 2 C -0.081867 -0.048109 -0.047382 0.000341 0.000413 0.004572 3 H -0.000068 -0.000062 0.000057 0.000000 -0.000009 0.000001 4 H 0.000055 0.000058 0.002200 0.000004 0.000055 -0.000002 5 H -0.000070 -0.000488 0.002134 0.001575 0.000191 -0.000063 6 C 0.233699 0.385498 0.389224 -0.050080 -0.042664 -0.081872 7 C 5.464886 -0.050090 -0.042657 0.385503 0.389221 0.272556 8 H -0.050090 0.512161 -0.022505 -0.000964 0.003074 0.000341 9 H -0.042657 -0.022505 0.488011 0.003073 -0.001118 0.000413 10 H 0.385503 -0.000964 0.003073 0.512155 -0.022505 -0.048109 11 H 0.389221 0.003074 -0.001118 -0.022505 0.488014 -0.047379 12 C 0.272556 0.000341 0.000413 -0.048109 -0.047379 5.269559 13 C -0.079789 0.000193 0.000844 0.000969 0.001735 0.545270 14 H -0.040288 0.001574 0.000191 -0.000489 0.002134 0.397891 15 H 0.002631 0.000000 -0.000009 -0.000062 0.000057 -0.051332 16 H -0.001870 0.000004 0.000055 0.000058 0.002199 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000817 -0.000069 -0.000068 0.000055 7 C -0.079789 -0.040288 0.002631 -0.001870 8 H 0.000193 0.001574 0.000000 0.000004 9 H 0.000844 0.000191 -0.000009 0.000055 10 H 0.000969 -0.000489 -0.000062 0.000058 11 H 0.001735 0.002134 0.000057 0.002199 12 C 0.545270 0.397891 -0.051332 -0.054735 13 C 5.194386 -0.040747 0.396085 0.399775 14 H -0.040747 0.460055 -0.002133 0.002313 15 H 0.396085 -0.002133 0.466464 -0.021610 16 H 0.399775 0.002313 -0.021610 0.468195 Mulliken atomic charges: 1 1 C -0.419509 2 C -0.207069 3 H 0.209976 4 H 0.205562 5 H 0.219624 6 C -0.452663 7 C -0.452673 8 H 0.218350 9 H 0.225734 10 H 0.218340 11 H 0.225738 12 C -0.207076 13 C -0.419503 14 H 0.219629 15 H 0.209976 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003972 2 C 0.012555 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.008579 7 C -0.008594 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012553 13 C -0.003964 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2023 Z= 0.0002 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1956 YY= -37.1277 ZZ= -40.7064 XY= 0.0004 XZ= 1.8714 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1857 YY= 1.8822 ZZ= -1.6965 XY= 0.0004 XZ= 1.8714 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= -0.0819 ZZZ= 0.0005 XYY= -0.0003 XXY= 4.8009 XXZ= 0.0016 XZZ= 0.0021 YZZ= -0.7233 YYZ= -0.0001 XYZ= -5.0165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1924 YYYY= -120.6733 ZZZZ= -94.9165 XXXY= 0.0097 XXXZ= 41.6001 YYYX= -0.0016 YYYZ= 0.0015 ZZZX= 1.2366 ZZZY= -0.0033 XXYY= -185.2144 XXZZ= -198.6850 YYZZ= -33.6548 XXYZ= 0.0003 YYXZ= -1.9360 ZZXY= 0.0013 N-N= 2.133005429938D+02 E-N=-9.647820447720D+02 KE= 2.312831238812D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|08-Dec-2010|0||# opt hf/3-21g geom=connectivity||hexadiene anti1 opt||0,1|C,-0.2782308062,4.5096347 833,-0.0992703903|C,-0.1400377022,3.6387819047,0.8777903897|H,-0.94009 10701,5.3508590529,-0.0190541256|H,0.2676038297,4.4186840624,-1.020419 3433|H,-0.7045850148,3.7624787811,1.7866235693|C,0.7553645746,2.425402 8278,0.8282367379|C,-0.069098254,1.1112288054,0.8872619893|H,1.4430995 948,2.4447958211,1.6696204125|H,1.3461496992,2.4307117386,-0.080142910 7|H,-0.6876202317,1.1262396322,1.7808471789|H,-0.7303238694,1.07085081 92,0.0297389078|C,0.8293558296,-0.10063522,0.9134280207|C,0.8909760739 ,-1.0095332506,-0.0364300105|H,1.4642394418,-0.189390266,1.7789007799| H,1.5585304795,-1.8478981153,0.0240708256|H,0.2737969752,-0.9540095869 ,-0.9143503912||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926023|RMS D=2.347e-009|RMSF=1.600e-005|Thermal=0.|Dipole=0.003203,0.0015705,0.07 95004|PG=C01 [X(C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 08 18:53:55 2010.