Entering Link 1 = C:\G03W\l1.exe PID= 1520. 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 15-Feb-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\chair_TS_RCE.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8303 -2.8063 1.5788 C -0.3973 -3.4549 1.5789 H 0.8917 -1.7341 1.5788 H 1.752 -3.3542 1.5786 H -0.3974 -4.5304 1.5787 C -1.6249 -2.8063 1.5786 H -2.5467 -3.3542 1.5791 H -1.6863 -1.734 1.5791 C -1.1343 -2.4439 -0.556 C 0.0386 -1.7014 -0.5255 H -1.1118 -3.5175 -0.5591 H -2.0957 -1.9696 -0.5775 H -0.0454 -0.6292 -0.524 C 1.3127 -2.2522 -0.4973 H 2.1886 -1.634 -0.4738 H 1.4577 -3.3164 -0.4969 The following ModRedundant input section has been read: B 6 9 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.0723 estimate D2E/DX2 ! ! R4 R(1,10) 2.5051 estimate D2E/DX2 ! ! R5 R(1,14) 2.2023 Frozen ! ! R6 R(1,16) 2.2276 estimate D2E/DX2 ! ! R7 R(2,5) 1.0755 estimate D2E/DX2 ! ! R8 R(2,6) 1.3884 estimate D2E/DX2 ! ! R9 R(2,9) 2.4745 estimate D2E/DX2 ! ! R10 R(2,11) 2.2551 estimate D2E/DX2 ! ! R11 R(3,10) 2.2709 estimate D2E/DX2 ! ! R12 R(3,14) 2.1808 estimate D2E/DX2 ! ! R13 R(4,14) 2.391 estimate D2E/DX2 ! ! R14 R(6,7) 1.0723 estimate D2E/DX2 ! ! R15 R(6,8) 1.0741 estimate D2E/DX2 ! ! R16 R(6,9) 2.22 Frozen ! ! R17 R(6,11) 2.3106 estimate D2E/DX2 ! ! R18 R(6,12) 2.3602 estimate D2E/DX2 ! ! R19 R(7,9) 2.717 estimate D2E/DX2 ! ! R20 R(8,9) 2.3167 estimate D2E/DX2 ! ! R21 R(8,10) 2.7213 estimate D2E/DX2 ! ! R22 R(9,10) 1.3885 estimate D2E/DX2 ! ! R23 R(9,11) 1.0738 estimate D2E/DX2 ! ! R24 R(9,12) 1.0722 estimate D2E/DX2 ! ! R25 R(10,13) 1.0755 estimate D2E/DX2 ! ! R26 R(10,14) 1.3883 estimate D2E/DX2 ! ! R27 R(14,15) 1.0723 estimate D2E/DX2 ! ! R28 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.1271 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4212 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.4517 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.855 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.3007 estimate D2E/DX2 ! ! A6 A(5,2,6) 117.8443 estimate D2E/DX2 ! ! A7 A(2,6,7) 121.4239 estimate D2E/DX2 ! ! A8 A(2,6,8) 121.1268 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.4492 estimate D2E/DX2 ! ! A10 A(10,9,11) 121.1309 estimate D2E/DX2 ! ! A11 A(10,9,12) 121.4193 estimate D2E/DX2 ! ! A12 A(11,9,12) 117.4499 estimate D2E/DX2 ! ! A13 A(9,10,13) 117.8507 estimate D2E/DX2 ! ! A14 A(9,10,14) 124.2987 estimate D2E/DX2 ! ! A15 A(13,10,14) 117.8506 estimate D2E/DX2 ! ! A16 A(10,14,15) 121.4212 estimate D2E/DX2 ! ! A17 A(10,14,16) 121.1314 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.4474 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9883 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0203 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0042 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9722 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -179.9746 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -0.0521 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 0.0575 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 179.98 estimate D2E/DX2 ! ! D9 D(11,9,10,13) 179.9923 estimate D2E/DX2 ! ! D10 D(11,9,10,14) 0.0167 estimate D2E/DX2 ! ! D11 D(12,9,10,13) 0.0028 estimate D2E/DX2 ! ! D12 D(12,9,10,14) -179.9728 estimate D2E/DX2 ! ! D13 D(9,10,14,15) -179.9692 estimate D2E/DX2 ! ! D14 D(9,10,14,16) -0.0517 estimate D2E/DX2 ! ! D15 D(13,10,14,15) 0.0551 estimate D2E/DX2 ! ! D16 D(13,10,14,16) 179.9727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830300 -2.806300 1.578800 2 6 0 -0.397300 -3.454900 1.578900 3 1 0 0.891700 -1.734100 1.578800 4 1 0 1.752000 -3.354200 1.578600 5 1 0 -0.397400 -4.530400 1.578700 6 6 0 -1.624900 -2.806300 1.578600 7 1 0 -2.546700 -3.354200 1.579100 8 1 0 -1.686300 -1.734000 1.579100 9 6 0 -1.134300 -2.443900 -0.556000 10 6 0 0.038600 -1.701400 -0.525500 11 1 0 -1.111800 -3.517500 -0.559100 12 1 0 -2.095700 -1.969600 -0.577500 13 1 0 -0.045400 -0.629200 -0.524000 14 6 0 1.312700 -2.252200 -0.497300 15 1 0 2.188600 -1.634000 -0.473800 16 1 0 1.457700 -3.316400 -0.496900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 H 1.073957 2.150040 0.000000 4 H 1.072252 2.151658 1.834350 0.000000 5 H 2.116546 1.075500 3.079135 2.450177 0.000000 6 C 2.455200 1.388411 2.735487 3.421059 2.116430 7 H 3.421158 2.151758 3.800963 4.298700 2.450089 8 H 2.735526 2.150120 2.578000 3.800915 3.079142 9 C 2.923758 2.474487 3.027518 3.703497 3.074646 10 C 2.505129 2.773675 2.270887 3.177220 3.552604 11 H 2.974588 2.255099 3.430036 3.577398 2.471138 12 H 3.729768 3.121016 3.691835 4.622843 3.753814 13 H 3.150934 3.539859 2.553572 3.882937 4.445741 14 C 2.202255 2.946387 2.180793 2.390972 3.524828 15 H 2.726249 3.770429 2.430049 2.713310 4.391957 16 H 2.227636 2.787320 2.670685 2.096602 3.036990 6 7 8 9 10 6 C 0.000000 7 H 1.072339 0.000000 8 H 1.074057 1.834485 0.000000 9 C 2.220031 2.717015 2.316746 0.000000 10 C 2.900909 3.720869 2.721339 1.388500 0.000000 11 H 2.310593 2.580214 2.843030 1.073840 2.150062 12 H 2.360188 2.602199 2.207723 1.072247 2.151714 13 H 3.414017 4.255015 2.887242 2.116569 1.075486 14 C 3.639489 4.518939 3.684287 2.455199 1.388347 15 H 4.486582 5.440271 4.386257 3.421163 2.151677 16 H 3.751043 4.510701 4.086380 2.735546 2.150090 11 12 13 14 15 11 H 0.000000 12 H 1.834228 0.000000 13 H 3.079077 2.450156 0.000000 14 C 2.735508 3.421036 2.116430 0.000000 15 H 3.800985 4.298675 2.450081 1.072345 0.000000 16 H 2.578108 3.800923 3.079138 1.074033 1.834453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019195 1.437480 -0.278825 2 6 0 -1.090815 0.816329 0.277714 3 1 0 0.416783 1.120387 -1.224742 4 1 0 0.512214 2.250297 0.217145 5 1 0 -1.444599 1.176262 1.227443 6 6 0 -1.773816 -0.239449 -0.310951 7 1 0 -2.627597 -0.685210 0.160498 8 1 0 -1.466180 -0.640117 -1.258803 9 6 0 -0.018431 -1.411494 0.377142 10 6 0 1.064203 -0.839278 -0.277385 11 1 0 -0.353348 -1.038645 1.326851 12 1 0 -0.551667 -2.240866 -0.044180 13 1 0 1.354702 -1.254699 -1.225914 14 6 0 1.796638 0.233621 0.212444 15 1 0 2.625658 0.640076 -0.332942 16 1 0 1.552185 0.689257 1.153818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1181740 3.5119115 2.3888438 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 230.4493702708 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) = -231.549008593 A.U. after 14 cycles Convg = 0.4507D-08 -V/T = 2.0014 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 -- -11.18441 -11.18238 -11.16097 -11.15826 -11.15697 Alpha occ. eigenvalues -- -11.15488 -1.10005 -1.03276 -0.95082 -0.87616 Alpha occ. eigenvalues -- -0.76604 -0.75306 -0.65704 -0.64612 -0.61455 Alpha occ. eigenvalues -- -0.58485 -0.53534 -0.52891 -0.50912 -0.49949 Alpha occ. eigenvalues -- -0.46365 -0.30882 -0.26115 Alpha virt. eigenvalues -- 0.11199 0.19985 0.27363 0.28014 0.28366 Alpha virt. eigenvalues -- 0.29777 0.32796 0.34577 0.36422 0.37512 Alpha virt. eigenvalues -- 0.38674 0.39486 0.42081 0.52906 0.55266 Alpha virt. eigenvalues -- 0.59121 0.59741 0.86437 0.88137 0.94546 Alpha virt. eigenvalues -- 0.95589 0.98325 1.01272 1.02643 1.05385 Alpha virt. eigenvalues -- 1.06634 1.08260 1.13953 1.14942 1.20024 Alpha virt. eigenvalues -- 1.20890 1.29288 1.30957 1.31753 1.34838 Alpha virt. eigenvalues -- 1.36415 1.37249 1.41465 1.42095 1.43011 Alpha virt. eigenvalues -- 1.48362 1.59619 1.60936 1.65111 1.73446 Alpha virt. eigenvalues -- 1.74871 1.85544 2.06823 2.16984 2.26325 Alpha virt. eigenvalues -- 2.62706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416662 0.458915 0.410732 0.394578 -0.036799 -0.093746 2 C 0.458915 5.345452 -0.051876 -0.047653 0.405072 0.436641 3 H 0.410732 -0.051876 0.463008 -0.020117 0.001823 0.001919 4 H 0.394578 -0.047653 -0.020117 0.466467 -0.001294 0.002366 5 H -0.036799 0.405072 0.001823 -0.001294 0.451901 -0.039999 6 C -0.093746 0.436641 0.001919 0.002366 -0.039999 5.327558 7 H 0.002279 -0.047161 0.000011 -0.000042 -0.001161 0.389260 8 H 0.001806 -0.048592 0.001354 -0.000002 0.001782 0.397265 9 C -0.042662 -0.085177 0.000920 0.000725 0.000038 0.048786 10 C -0.083139 -0.047378 -0.018136 0.001070 0.000388 -0.023480 11 H 0.000852 -0.015729 0.000131 -0.000024 0.000302 -0.021858 12 H 0.000676 0.000354 -0.000034 -0.000004 -0.000026 -0.008823 13 H 0.000425 0.000460 0.000342 -0.000028 0.000000 0.000030 14 C 0.037595 -0.021495 -0.026212 -0.009044 0.000129 -0.004843 15 H -0.001807 0.000532 -0.000442 -0.000116 -0.000003 -0.000008 16 H -0.017514 -0.002858 0.001186 -0.002663 0.000286 0.000097 7 8 9 10 11 12 1 C 0.002279 0.001806 -0.042662 -0.083139 0.000852 0.000676 2 C -0.047161 -0.048592 -0.085177 -0.047378 -0.015729 0.000354 3 H 0.000011 0.001354 0.000920 -0.018136 0.000131 -0.000034 4 H -0.000042 -0.000002 0.000725 0.001070 -0.000024 -0.000004 5 H -0.001161 0.001782 0.000038 0.000388 0.000302 -0.000026 6 C 0.389260 0.397265 0.048786 -0.023480 -0.021858 -0.008823 7 H 0.453579 -0.020410 -0.001301 0.000562 -0.000008 -0.000314 8 H -0.020410 0.443788 -0.014854 -0.003207 0.001286 -0.001934 9 C -0.001301 -0.014854 5.400859 0.456898 0.407589 0.392891 10 C 0.000562 -0.003207 0.456898 5.343251 -0.051796 -0.047211 11 H -0.000008 0.001286 0.407589 -0.051796 0.460725 -0.019564 12 H -0.000314 -0.001934 0.392891 -0.047211 -0.019564 0.461054 13 H -0.000003 0.000447 -0.037040 0.404925 0.001827 -0.001256 14 C -0.000005 0.000107 -0.093806 0.438394 0.001812 0.002374 15 H 0.000000 0.000001 0.002252 -0.046944 0.000011 -0.000042 16 H 0.000001 0.000011 0.002012 -0.048550 0.001345 -0.000005 13 14 15 16 1 C 0.000425 0.037595 -0.001807 -0.017514 2 C 0.000460 -0.021495 0.000532 -0.002858 3 H 0.000342 -0.026212 -0.000442 0.001186 4 H -0.000028 -0.009044 -0.000116 -0.002663 5 H 0.000000 0.000129 -0.000003 0.000286 6 C 0.000030 -0.004843 -0.000008 0.000097 7 H -0.000003 -0.000005 0.000000 0.000001 8 H 0.000447 0.000107 0.000001 0.000011 9 C -0.037040 -0.093806 0.002252 0.002012 10 C 0.404925 0.438394 -0.046944 -0.048550 11 H 0.001827 0.001812 0.000011 0.001345 12 H -0.001256 0.002374 -0.000042 -0.000005 13 H 0.452289 -0.039789 -0.001135 0.001779 14 C -0.039789 5.346316 0.390348 0.399079 15 H -0.001135 0.390348 0.454034 -0.020148 16 H 0.001779 0.399079 -0.020148 0.441437 Mulliken atomic charges: 1 1 C -0.448853 2 C -0.279507 3 H 0.235392 4 H 0.215782 5 H 0.217560 6 C -0.411165 7 H 0.224712 8 H 0.241152 9 C -0.438128 10 C -0.275647 11 H 0.233101 12 H 0.221863 13 H 0.216727 14 C -0.420961 15 H 0.223468 16 H 0.244506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002320 2 C -0.061947 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.054699 7 H 0.000000 8 H 0.000000 9 C 0.016835 10 C -0.058920 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.047013 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 581.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0538 Y= -0.1158 Z= 0.0046 Tot= 0.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4274 YY= -41.7046 ZZ= -37.9199 XY= 5.4880 XZ= -2.7336 YZ= 3.5377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9233 YY= -2.3540 ZZ= 1.4307 XY= 5.4880 XZ= -2.7336 YZ= 3.5377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7088 YYY= -0.9362 ZZZ= 0.0160 XYY= -0.0107 XXY= 0.0606 XXZ= -0.4137 XZZ= 0.0594 YZZ= 0.0030 YYZ= 0.3223 XYZ= -0.0473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3806 YYYY= -305.0142 ZZZZ= -89.8405 XXXY= 25.5453 XXXZ= -17.3525 YYYX= 19.8469 YYYZ= 15.8343 ZZZX= -5.2941 ZZZY= 7.4644 XXYY= -121.8299 XXZZ= -84.2461 YYZZ= -65.4080 XXYZ= 4.8624 YYXZ= -3.7617 ZZXY= 2.5725 N-N= 2.304493702708D+02 E-N=-9.990401073157D+02 KE= 2.312148874189D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104639 0.000899336 -0.006472019 2 6 0.014726650 0.004264190 0.050602821 3 1 0.001305372 -0.007890855 0.031321306 4 1 -0.000837236 0.000212726 0.016137841 5 1 -0.000644065 -0.000487661 -0.001711304 6 6 0.029968721 0.007029944 -0.032820663 7 1 0.000017523 -0.000009079 -0.000058940 8 1 -0.000961454 -0.003882957 0.021090866 9 6 -0.001984535 0.005061238 0.015530795 10 6 -0.009286263 -0.003826426 -0.053360241 11 1 -0.001555593 0.006734569 -0.024946828 12 1 0.000491643 -0.000337987 -0.017190055 13 1 0.000323203 0.000626404 0.001916303 14 6 -0.032943210 -0.013067246 0.023534785 15 1 -0.000042468 -0.000070223 0.001722827 16 1 0.001317073 0.004744026 -0.025297495 ------------------------------------------------------------------- Cartesian Forces: Max 0.053360241 RMS 0.016645756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029677110 RMS 0.011503784 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01825 0.01915 0.02242 0.02242 0.02243 Eigenvalues --- 0.02272 0.02330 0.02397 0.02434 0.02656 Eigenvalues --- 0.02689 0.02910 0.03091 0.03146 0.10300 Eigenvalues --- 0.13143 0.13776 0.14870 0.15402 0.15597 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16943 Eigenvalues --- 0.19292 0.31902 0.34973 0.35192 0.35627 Eigenvalues --- 0.36041 0.36432 0.36544 0.36545 0.36606 Eigenvalues --- 0.36935 0.43252 0.43465 0.46028 0.47181 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 --- 1000.000001000.00000 RFO step: Lambda=-5.31366110D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05737721 RMS(Int)= 0.00167605 Iteration 2 RMS(Cart)= 0.00232393 RMS(Int)= 0.00061201 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00061201 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061201 Iteration 1 RMS(Cart)= 0.00015848 RMS(Int)= 0.00006810 Iteration 2 RMS(Cart)= 0.00006486 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00002698 RMS(Int)= 0.00008411 Iteration 4 RMS(Cart)= 0.00001167 RMS(Int)= 0.00008953 Iteration 5 RMS(Cart)= 0.00000545 RMS(Int)= 0.00009289 Iteration 6 RMS(Cart)= 0.00000285 RMS(Int)= 0.00009501 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00009636 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00009724 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00009781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 -0.01561 0.00000 -0.01491 -0.01500 2.60871 R2 2.02948 -0.01153 0.00000 -0.01090 -0.01071 2.01877 R3 2.02626 -0.00356 0.00000 -0.00580 -0.00641 2.01985 R4 4.73401 0.01580 0.00000 0.09841 0.09781 4.83182 R5 4.16166 -0.02550 0.00000 0.00000 0.00000 4.16166 R6 4.20962 0.01398 0.00000 0.09311 0.09453 4.30416 R7 2.03240 0.00049 0.00000 0.00047 0.00047 2.03287 R8 2.62372 -0.01184 0.00000 -0.01326 -0.01285 2.61086 R9 4.67610 0.01945 0.00000 0.10309 0.10278 4.77889 R10 4.26152 0.02660 0.00000 0.11764 0.11682 4.37834 R11 4.29135 0.02198 0.00000 0.10688 0.10653 4.39789 R12 4.12110 0.01578 0.00000 0.07028 0.06954 4.19064 R13 4.51828 0.00694 0.00000 0.06970 0.07116 4.58944 R14 2.02643 0.00849 0.00000 0.00420 0.00469 2.03112 R15 2.02967 -0.00767 0.00000 -0.00795 -0.00815 2.02152 R16 4.19525 -0.01029 0.00000 0.00000 0.00001 4.19526 R17 4.36639 -0.00347 0.00000 0.01005 0.00949 4.37588 R18 4.46011 0.01359 0.00000 0.08126 0.08223 4.54234 R19 5.13441 -0.01374 0.00000 -0.04165 -0.04247 5.09194 R20 4.37802 0.01285 0.00000 0.07140 0.07193 4.44995 R21 5.14258 -0.01024 0.00000 -0.01441 -0.01417 5.12842 R22 2.62388 -0.02269 0.00000 -0.01775 -0.01778 2.60610 R23 2.02926 -0.00623 0.00000 -0.00760 -0.00740 2.02186 R24 2.02625 -0.00506 0.00000 -0.00555 -0.00593 2.02032 R25 2.03237 0.00060 0.00000 0.00058 0.00058 2.03296 R26 2.62360 -0.02968 0.00000 -0.02114 -0.02071 2.60288 R27 2.02644 -0.00004 0.00000 -0.00004 -0.00004 2.02640 R28 2.02963 -0.00823 0.00000 -0.00925 -0.00969 2.01994 A1 2.11407 -0.00565 0.00000 -0.01323 -0.01345 2.10062 A2 2.11920 0.00470 0.00000 0.01387 0.01433 2.13353 A3 2.04992 0.00095 0.00000 -0.00064 -0.00091 2.04901 A4 2.05696 0.00154 0.00000 0.00827 0.00843 2.06538 A5 2.16946 -0.00177 0.00000 -0.01406 -0.01437 2.15509 A6 2.05677 0.00024 0.00000 0.00579 0.00594 2.06271 A7 2.11925 -0.00372 0.00000 -0.00001 -0.00065 2.11860 A8 2.11406 0.00675 0.00000 -0.00074 -0.00171 2.11235 A9 2.04988 -0.00305 0.00000 0.00067 0.00013 2.05000 A10 2.11413 -0.01263 0.00000 -0.01948 -0.01937 2.09476 A11 2.11917 0.00963 0.00000 0.01691 0.01700 2.13616 A12 2.04989 0.00300 0.00000 0.00256 0.00225 2.05214 A13 2.05688 0.01132 0.00000 0.01452 0.01456 2.07144 A14 2.16942 -0.02179 0.00000 -0.02741 -0.02773 2.14169 A15 2.05688 0.01047 0.00000 0.01290 0.01290 2.06979 A16 2.11920 0.00130 0.00000 0.00398 0.00402 2.12322 A17 2.11414 -0.00248 0.00000 -0.00772 -0.00807 2.10607 A18 2.04984 0.00120 0.00000 0.00378 0.00382 2.05367 D1 3.14139 -0.00265 0.00000 -0.01356 -0.01287 3.12852 D2 0.00035 -0.00443 0.00000 -0.01171 -0.01061 -0.01026 D3 -0.00007 -0.00785 0.00000 -0.02236 -0.02148 -0.02156 D4 -3.14111 -0.00963 0.00000 -0.02051 -0.01923 3.12285 D5 -3.14115 0.01017 0.00000 0.02463 0.02498 -3.11617 D6 -0.00091 -0.01403 0.00000 -0.04775 -0.04734 -0.04825 D7 0.00100 0.00839 0.00000 0.02648 0.02724 0.02824 D8 3.14124 -0.01581 0.00000 -0.04590 -0.04509 3.09616 D9 3.14146 0.00079 0.00000 0.00946 0.00851 -3.13322 D10 0.00029 -0.00625 0.00000 -0.01565 -0.01696 -0.01667 D11 0.00005 0.00770 0.00000 0.02621 0.02564 0.02569 D12 -3.14112 0.00066 0.00000 0.00111 0.00017 -3.14095 D13 -3.14106 0.00501 0.00000 0.02055 0.02073 -3.12033 D14 -0.00090 0.01414 0.00000 0.04696 0.04597 0.04507 D15 0.00096 -0.00203 0.00000 -0.00455 -0.00473 -0.00376 D16 3.14112 0.00710 0.00000 0.02185 0.02051 -3.12155 Item Value Threshold Converged? Maximum Force 0.028008 0.000450 NO RMS Force 0.010714 0.000300 NO Maximum Displacement 0.188681 0.001800 NO RMS Displacement 0.058927 0.001200 NO Predicted change in Energy=-1.959471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851362 -2.787077 1.618042 2 6 0 -0.358072 -3.451460 1.578461 3 1 0 0.880853 -1.719203 1.622177 4 1 0 1.785648 -3.305087 1.653184 5 1 0 -0.349540 -4.527066 1.563100 6 6 0 -1.580545 -2.808173 1.554241 7 1 0 -2.503166 -3.359499 1.546850 8 1 0 -1.643659 -1.741729 1.609627 9 6 0 -1.155123 -2.424159 -0.590545 10 6 0 0.014971 -1.696150 -0.537884 11 1 0 -1.119974 -3.493343 -0.609201 12 1 0 -2.117320 -1.959801 -0.629775 13 1 0 -0.045663 -0.622375 -0.512084 14 6 0 1.257935 -2.287534 -0.487921 15 1 0 2.156239 -1.705007 -0.427963 16 1 0 1.357854 -3.350936 -0.529810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380472 0.000000 3 H 1.068289 2.130155 0.000000 4 H 1.068859 2.150010 1.826101 0.000000 5 H 2.114887 1.075750 3.066178 2.461783 0.000000 6 C 2.432836 1.381610 2.692387 3.404111 2.114249 7 H 3.403762 2.147297 3.761360 4.290477 2.449813 8 H 2.705172 2.139365 2.524643 3.769102 3.071647 9 C 3.005919 2.528878 3.088414 3.802432 3.115986 10 C 2.556890 2.774741 2.327262 3.244188 3.544162 11 H 3.057055 2.316919 3.482804 3.687338 2.526073 12 H 3.814465 3.193166 3.757422 4.717505 3.811115 13 H 3.166706 3.531529 2.572262 3.903720 4.432306 14 C 2.202254 2.869867 2.217590 2.428626 3.436010 15 H 2.657013 3.660273 2.414516 2.651182 4.266999 16 H 2.277661 2.720168 2.742469 2.224989 2.945972 6 7 8 9 10 6 C 0.000000 7 H 1.074823 0.000000 8 H 1.069744 1.832996 0.000000 9 C 2.220036 2.694539 2.354811 0.000000 10 C 2.856441 3.667950 2.713841 1.379090 0.000000 11 H 2.315614 2.565090 2.874995 1.069924 2.126755 12 H 2.403704 2.616435 2.299312 1.069107 2.150493 13 H 3.376874 4.215492 2.882395 2.117423 1.075795 14 C 3.535316 4.408546 3.621720 2.419100 1.377385 15 H 4.371461 5.324217 4.311884 3.392452 2.144106 16 H 3.643083 4.384070 4.021918 2.679115 2.131131 11 12 13 14 15 11 H 0.000000 12 H 1.829446 0.000000 13 H 3.066925 2.468668 0.000000 14 C 2.668920 3.394094 2.114877 0.000000 15 H 3.736919 4.285902 2.455105 1.072326 0.000000 16 H 2.483186 3.744608 3.068423 1.068907 1.832178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066358 1.477211 -0.283955 2 6 0 -1.106179 0.778387 0.295803 3 1 0 0.317626 1.182340 -1.236241 4 1 0 0.380364 2.327700 0.184624 5 1 0 -1.459368 1.095976 1.261014 6 6 0 -1.716351 -0.310541 -0.296457 7 1 0 -2.539322 -0.816108 0.175098 8 1 0 -1.429502 -0.639751 -1.273028 9 6 0 0.071889 -1.458775 0.345663 10 6 0 1.097992 -0.799143 -0.297679 11 1 0 -0.258582 -1.125963 1.307309 12 1 0 -0.409955 -2.315939 -0.073965 13 1 0 1.407860 -1.147243 -1.267288 14 6 0 1.723796 0.305163 0.237173 15 1 0 2.507253 0.816732 -0.286636 16 1 0 1.454894 0.668449 1.205821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9358241 3.6448136 2.4154791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0198580687 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) = -231.567466191 A.U. after 13 cycles Convg = 0.5443D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001081788 0.002213813 -0.018661300 2 6 0.008731033 -0.001178954 0.050441127 3 1 0.001642218 -0.002029197 0.028571391 4 1 0.000985894 -0.001599279 0.012622741 5 1 -0.000406016 -0.000299024 -0.001694083 6 6 0.020531406 0.003849552 -0.030796515 7 1 0.001403836 0.001237224 -0.000255477 8 1 -0.001595395 -0.001238470 0.017734431 9 6 -0.004939420 0.001061911 0.021917374 10 6 -0.008380307 0.002722984 -0.048714783 11 1 -0.002546974 0.002765544 -0.023631742 12 1 -0.001120631 0.001163271 -0.014162731 13 1 0.000152408 0.000061714 0.001573074 14 6 -0.019135885 -0.009272331 0.028285285 15 1 0.000354681 -0.000546687 -0.001394903 16 1 0.003241364 0.001087929 -0.021833889 ------------------------------------------------------------------- Cartesian Forces: Max 0.050441127 RMS 0.015241297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019730906 RMS 0.007813592 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.42D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41477. Iteration 1 RMS(Cart)= 0.08199801 RMS(Int)= 0.00365173 Iteration 2 RMS(Cart)= 0.00444177 RMS(Int)= 0.00203683 Iteration 3 RMS(Cart)= 0.00002787 RMS(Int)= 0.00203679 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00203679 Iteration 1 RMS(Cart)= 0.00039815 RMS(Int)= 0.00019541 Iteration 2 RMS(Cart)= 0.00016250 RMS(Int)= 0.00021683 Iteration 3 RMS(Cart)= 0.00006880 RMS(Int)= 0.00024351 Iteration 4 RMS(Cart)= 0.00003149 RMS(Int)= 0.00026277 Iteration 5 RMS(Cart)= 0.00001624 RMS(Int)= 0.00027575 Iteration 6 RMS(Cart)= 0.00000942 RMS(Int)= 0.00028439 Iteration 7 RMS(Cart)= 0.00000589 RMS(Int)= 0.00029014 Iteration 8 RMS(Cart)= 0.00000381 RMS(Int)= 0.00029395 Iteration 9 RMS(Cart)= 0.00000250 RMS(Int)= 0.00029647 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00029814 Iteration 11 RMS(Cart)= 0.00000109 RMS(Int)= 0.00029925 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.00775 -0.02122 0.00000 -0.02156 2.58715 R2 2.01877 -0.00457 -0.01515 0.00000 -0.01427 2.00450 R3 2.01985 -0.00015 -0.00907 0.00000 -0.01135 2.00850 R4 4.83182 0.01028 0.13838 0.00000 0.13572 4.96755 R5 4.16166 -0.01826 0.00000 0.00000 0.00000 4.16166 R6 4.30416 0.01096 0.13374 0.00000 0.13804 4.44220 R7 2.03287 0.00032 0.00067 0.00000 0.00067 2.03354 R8 2.61086 -0.00742 -0.01818 0.00000 -0.01662 2.59424 R9 4.77889 0.01380 0.14541 0.00000 0.14399 4.92288 R10 4.37834 0.01973 0.16528 0.00000 0.16267 4.54101 R11 4.39789 0.01691 0.15072 0.00000 0.14977 4.54766 R12 4.19064 0.01029 0.09838 0.00000 0.09541 4.28605 R13 4.58944 0.00523 0.10067 0.00000 0.10557 4.69501 R14 2.03112 0.00453 0.00664 0.00000 0.00830 2.03942 R15 2.02152 -0.00298 -0.01153 0.00000 -0.01225 2.00928 R16 4.19526 -0.00859 0.00001 0.00000 0.00000 4.19526 R17 4.37588 -0.00137 0.01342 0.00000 0.01151 4.38738 R18 4.54234 0.01129 0.11634 0.00000 0.11944 4.66178 R19 5.09194 -0.01057 -0.06009 0.00000 -0.06296 5.02898 R20 4.44995 0.00892 0.10177 0.00000 0.10331 4.55326 R21 5.12842 -0.00603 -0.02004 0.00000 -0.01907 5.10935 R22 2.60610 -0.01079 -0.02516 0.00000 -0.02526 2.58085 R23 2.02186 -0.00247 -0.01047 0.00000 -0.00979 2.01207 R24 2.02032 -0.00234 -0.00839 0.00000 -0.00974 2.01058 R25 2.03296 0.00009 0.00082 0.00000 0.00082 2.03378 R26 2.60288 -0.01267 -0.02931 0.00000 -0.02743 2.57545 R27 2.02640 -0.00008 -0.00005 0.00000 -0.00005 2.02635 R28 2.01994 -0.00326 -0.01370 0.00000 -0.01526 2.00468 A1 2.10062 -0.00400 -0.01903 0.00000 -0.01933 2.08129 A2 2.13353 0.00252 0.02027 0.00000 0.02124 2.15476 A3 2.04901 0.00141 -0.00129 0.00000 -0.00205 2.04696 A4 2.06538 0.00200 0.01192 0.00000 0.01222 2.07760 A5 2.15509 -0.00309 -0.02033 0.00000 -0.02089 2.13420 A6 2.06271 0.00109 0.00840 0.00000 0.00866 2.07136 A7 2.11860 -0.00266 -0.00092 0.00000 -0.00342 2.11518 A8 2.11235 0.00368 -0.00243 0.00000 -0.00538 2.10697 A9 2.05000 -0.00220 0.00018 0.00000 -0.00176 2.04824 A10 2.09476 -0.00691 -0.02740 0.00000 -0.02682 2.06794 A11 2.13616 0.00543 0.02404 0.00000 0.02408 2.16024 A12 2.05214 0.00135 0.00318 0.00000 0.00210 2.05424 A13 2.07144 0.00672 0.02060 0.00000 0.02051 2.09195 A14 2.14169 -0.01323 -0.03923 0.00000 -0.03974 2.10195 A15 2.06979 0.00636 0.01826 0.00000 0.01783 2.08761 A16 2.12322 0.00053 0.00568 0.00000 0.00548 2.12870 A17 2.10607 0.00002 -0.01142 0.00000 -0.01175 2.09432 A18 2.05367 -0.00077 0.00541 0.00000 0.00520 2.05887 D1 3.12852 0.00167 -0.01821 0.00000 -0.01570 3.11282 D2 -0.01026 0.00388 -0.01501 0.00000 -0.01109 -0.02134 D3 -0.02156 -0.00796 -0.03040 0.00000 -0.02753 -0.04909 D4 3.12285 -0.00575 -0.02720 0.00000 -0.02292 3.09993 D5 -3.11617 0.00590 0.03534 0.00000 0.03653 -3.07963 D6 -0.04825 -0.01361 -0.06697 0.00000 -0.06557 -0.11382 D7 0.02824 0.00811 0.03853 0.00000 0.04112 0.06936 D8 3.09616 -0.01140 -0.06379 0.00000 -0.06098 3.03517 D9 -3.13322 -0.00213 0.01204 0.00000 0.00900 -3.12421 D10 -0.01667 -0.00922 -0.02400 0.00000 -0.02834 -0.04501 D11 0.02569 0.00692 0.03628 0.00000 0.03463 0.06033 D12 -3.14095 -0.00017 0.00024 0.00000 -0.00271 3.13952 D13 -3.12033 0.00234 0.02932 0.00000 0.02993 -3.09040 D14 0.04507 0.01368 0.06503 0.00000 0.06215 0.10722 D15 -0.00376 -0.00474 -0.00669 0.00000 -0.00728 -0.01105 D16 -3.12155 0.00660 0.02902 0.00000 0.02494 -3.09662 Item Value Threshold Converged? Maximum Force 0.016521 0.000450 NO RMS Force 0.007152 0.000300 NO Maximum Displacement 0.271029 0.001800 NO RMS Displacement 0.084719 0.001200 NO Predicted change in Energy=-1.576888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881944 -2.759693 1.671261 2 6 0 -0.299248 -3.445197 1.575325 3 1 0 0.866207 -1.699140 1.683197 4 1 0 1.829607 -3.233824 1.753646 5 1 0 -0.277517 -4.520381 1.536511 6 6 0 -1.514018 -2.808272 1.518077 7 1 0 -2.437465 -3.366496 1.499694 8 1 0 -1.582080 -1.755463 1.650333 9 6 0 -1.185072 -2.395729 -0.638346 10 6 0 -0.018769 -1.690081 -0.554672 11 1 0 -1.133838 -3.458497 -0.678050 12 1 0 -2.146155 -1.944117 -0.704369 13 1 0 -0.045463 -0.615723 -0.497084 14 6 0 1.176463 -2.339490 -0.470376 15 1 0 2.102773 -1.811299 -0.357287 16 1 0 1.214432 -3.395198 -0.567360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369063 0.000000 3 H 1.060736 2.102055 0.000000 4 H 1.062851 2.146742 1.813382 0.000000 5 H 2.112470 1.076104 3.047789 2.478376 0.000000 6 C 2.401346 1.372813 2.631142 3.378819 2.112011 7 H 3.378775 2.141001 3.705131 4.276680 2.449118 8 H 2.660889 2.122848 2.449155 3.719655 3.059347 9 C 3.120787 2.605073 3.175302 3.938568 3.172981 10 C 2.628712 2.774164 2.406516 3.335860 3.528540 11 H 3.173479 2.403001 3.559635 3.840004 2.600993 12 H 3.934231 3.295650 3.851598 4.848904 3.892363 13 H 3.187226 3.516419 2.599722 3.928883 4.408595 14 C 2.202254 2.754125 2.268079 2.484493 3.301203 15 H 2.550467 3.489172 2.388567 2.560124 4.073252 16 H 2.350710 2.623895 2.839520 2.406564 2.813934 6 7 8 9 10 6 C 0.000000 7 H 1.079215 0.000000 8 H 1.063264 1.830246 0.000000 9 C 2.220036 2.661220 2.409483 0.000000 10 C 2.789697 3.588993 2.703749 1.365725 0.000000 11 H 2.321703 2.539778 2.919351 1.064743 2.094253 12 H 2.466907 2.639302 2.428661 1.063952 2.147724 13 H 3.320362 4.156386 2.876039 2.118274 1.076231 14 C 3.378224 4.242216 3.528180 2.368169 1.362871 15 H 4.194297 5.145948 4.196642 3.351191 2.134150 16 H 3.483959 4.196413 3.927769 2.600307 2.104369 11 12 13 14 15 11 H 0.000000 12 H 1.821764 0.000000 13 H 3.049373 2.494095 0.000000 14 C 2.575422 3.354231 2.113100 0.000000 15 H 3.645793 4.265150 2.462491 1.072300 0.000000 16 H 2.351730 3.663053 3.052499 1.060832 1.828118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334601 1.499379 0.291467 2 6 0 1.185873 0.618311 -0.319589 3 1 0 -0.051145 1.266106 1.251647 4 1 0 0.045100 2.427726 -0.137501 5 1 0 1.554040 0.845719 -1.304849 6 6 0 1.581487 -0.552825 0.277525 7 1 0 2.297170 -1.207489 -0.195674 8 1 0 1.316557 -0.765305 1.285094 9 6 0 -0.347145 -1.487851 -0.300980 10 6 0 -1.206770 -0.629771 0.323476 11 1 0 -0.000869 -1.239136 -1.276640 12 1 0 -0.029521 -2.414005 0.115369 13 1 0 -1.558024 -0.851366 1.316346 14 6 0 -1.566786 0.541898 -0.272341 15 1 0 -2.202927 1.254498 0.214848 16 1 0 -1.257941 0.748397 -1.265990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7547339 3.8171442 2.4555398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0564363815 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) = -231.582982073 A.U. after 15 cycles Convg = 0.2377D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001916789 0.003082644 -0.030818428 2 6 0.000623339 -0.009607924 0.050610153 3 1 0.001831106 0.005843961 0.025003058 4 1 0.004597045 -0.004699265 0.008730381 5 1 0.000024298 0.000080538 -0.001648191 6 6 0.004869730 -0.002109777 -0.028176564 7 1 0.003760366 0.003253657 -0.000243822 8 1 -0.002548674 0.003441935 0.013685278 9 6 -0.011057727 -0.005068930 0.028920489 10 6 -0.005136101 0.013676875 -0.042515778 11 1 -0.004074674 -0.002504595 -0.022161677 12 1 -0.004135290 0.003466377 -0.010655087 13 1 -0.000100102 -0.000780257 0.001024595 14 6 0.002561883 -0.002183035 0.032217616 15 1 0.001216224 -0.000812347 -0.006361753 16 1 0.005651789 -0.005079855 -0.017610271 ------------------------------------------------------------------- Cartesian Forces: Max 0.050610153 RMS 0.014844937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015438712 RMS 0.005734817 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01434 0.01877 0.01909 0.02242 0.02246 Eigenvalues --- 0.02253 0.02343 0.02412 0.02455 0.02652 Eigenvalues --- 0.02798 0.02931 0.03147 0.05879 0.11511 Eigenvalues --- 0.14111 0.14346 0.15507 0.15693 0.15886 Eigenvalues --- 0.15979 0.15995 0.16000 0.16118 0.17564 Eigenvalues --- 0.19801 0.32655 0.34033 0.34468 0.35114 Eigenvalues --- 0.35573 0.36203 0.36543 0.36544 0.36935 Eigenvalues --- 0.37328 0.43074 0.43682 0.46507 0.51723 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 --- 1000.000001000.00000 RFO step: Lambda=-3.17654658D-02. Quartic linear search produced a step of 0.69712. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.06157898 RMS(Int)= 0.00396702 Iteration 2 RMS(Cart)= 0.00395257 RMS(Int)= 0.00233479 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00233475 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00233475 Iteration 1 RMS(Cart)= 0.00023783 RMS(Int)= 0.00011039 Iteration 2 RMS(Cart)= 0.00009510 RMS(Int)= 0.00012241 Iteration 3 RMS(Cart)= 0.00003990 RMS(Int)= 0.00013753 Iteration 4 RMS(Cart)= 0.00001836 RMS(Int)= 0.00014858 Iteration 5 RMS(Cart)= 0.00000959 RMS(Int)= 0.00015612 Iteration 6 RMS(Cart)= 0.00000560 RMS(Int)= 0.00016118 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00016456 Iteration 8 RMS(Cart)= 0.00000225 RMS(Int)= 0.00016680 Iteration 9 RMS(Cart)= 0.00000147 RMS(Int)= 0.00016829 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00016927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58715 0.00344 -0.01503 0.00087 -0.01393 2.57323 R2 2.00450 0.00539 -0.00995 0.00803 -0.00095 2.00355 R3 2.00850 0.00537 -0.00791 0.00767 -0.00059 2.00791 R4 4.96755 0.00465 0.09462 0.05258 0.14506 5.11260 R5 4.16166 -0.00355 0.00000 0.00000 0.00000 4.16166 R6 4.44220 0.00488 0.09623 0.04805 0.14504 4.58723 R7 2.03354 -0.00002 0.00047 -0.00001 0.00046 2.03400 R8 2.59424 -0.00089 -0.01159 -0.00602 -0.01777 2.57647 R9 4.92288 0.00665 0.10038 0.07334 0.17354 5.09642 R10 4.54101 0.01140 0.11340 0.09773 0.21220 4.75321 R11 4.54766 0.01029 0.10441 0.10965 0.21483 4.76248 R12 4.28605 0.00235 0.06651 0.01741 0.08091 4.36696 R13 4.69501 0.00324 0.07360 0.04766 0.12194 4.81695 R14 2.03942 -0.00201 0.00579 -0.00844 -0.00114 2.03828 R15 2.00928 0.00427 -0.00854 0.00627 -0.00252 2.00676 R16 4.19526 -0.00619 0.00000 0.00000 0.00000 4.19526 R17 4.38738 0.00290 0.00802 0.06590 0.07274 4.46013 R18 4.66178 0.00570 0.08326 0.05564 0.13862 4.80039 R19 5.02898 -0.00499 -0.04389 0.01425 -0.03233 4.99665 R20 4.55326 0.00218 0.07202 0.01609 0.08799 4.64125 R21 5.10935 0.00127 -0.01329 0.05363 0.04260 5.15195 R22 2.58085 0.00931 -0.01761 0.01218 -0.00668 2.57417 R23 2.01207 0.00192 -0.00683 0.00094 -0.00551 2.00656 R24 2.01058 0.00338 -0.00679 0.00538 -0.00127 2.00930 R25 2.03378 -0.00072 0.00057 -0.00122 -0.00064 2.03314 R26 2.57545 0.01258 -0.01912 0.01549 -0.00287 2.57258 R27 2.02635 -0.00002 -0.00004 -0.00002 -0.00005 2.02630 R28 2.00468 0.00510 -0.01064 0.00773 -0.00322 2.00146 A1 2.08129 0.00001 -0.01347 -0.00362 -0.02261 2.05868 A2 2.15476 -0.00145 0.01480 -0.00251 0.00842 2.16318 A3 2.04696 0.00117 -0.00143 0.00324 -0.00250 2.04446 A4 2.07760 0.00213 0.00852 0.00976 0.01703 2.09464 A5 2.13420 -0.00415 -0.01457 -0.01963 -0.03681 2.09739 A6 2.07136 0.00197 0.00603 0.00918 0.01357 2.08493 A7 2.11518 -0.00010 -0.00238 0.00381 -0.00228 2.11289 A8 2.10697 -0.00081 -0.00375 -0.01102 -0.01912 2.08784 A9 2.04824 -0.00083 -0.00123 -0.00235 -0.00648 2.04176 A10 2.06794 0.00134 -0.01870 0.00635 -0.01584 2.05210 A11 2.16024 -0.00090 0.01679 -0.00492 0.00925 2.16949 A12 2.05424 -0.00086 0.00147 -0.00588 -0.00694 2.04730 A13 2.09195 -0.00153 0.01429 -0.00670 0.00731 2.09926 A14 2.10195 0.00259 -0.02771 0.01016 -0.01981 2.08214 A15 2.08761 -0.00135 0.01243 -0.00604 0.00608 2.09369 A16 2.12870 -0.00070 0.00382 -0.00406 -0.00685 2.12185 A17 2.09432 0.00320 -0.00819 0.00803 -0.00663 2.08769 A18 2.05887 -0.00327 0.00363 -0.01314 -0.01636 2.04251 D1 3.11282 0.00769 -0.01094 0.08066 0.07151 -3.09885 D2 -0.02134 0.01544 -0.00773 0.19092 0.18439 0.16305 D3 -0.04909 -0.00847 -0.01919 -0.09240 -0.11047 -0.15956 D4 3.09993 -0.00073 -0.01598 0.01787 0.00241 3.10234 D5 -3.07963 -0.00065 0.02547 -0.06619 -0.03879 -3.11842 D6 -0.11382 -0.01261 -0.04571 -0.13148 -0.17466 -0.28848 D7 0.06936 0.00707 0.02867 0.04369 0.07345 0.14281 D8 3.03517 -0.00490 -0.04251 -0.02160 -0.06243 2.97275 D9 -3.12421 -0.00490 0.00628 -0.05044 -0.04421 3.11477 D10 -0.04501 -0.01030 -0.01976 -0.09877 -0.11824 -0.16326 D11 0.06033 0.00714 0.02414 0.07500 0.09899 0.15932 D12 3.13952 0.00173 -0.00189 0.02667 0.02495 -3.11871 D13 -3.09040 -0.00273 0.02086 -0.04724 -0.02582 -3.11622 D14 0.10722 0.01395 0.04333 0.14981 0.19156 0.29878 D15 -0.01105 -0.00813 -0.00508 -0.09548 -0.09957 -0.11062 D16 -3.09662 0.00855 0.01738 0.10158 0.11781 -2.97881 Item Value Threshold Converged? Maximum Force 0.015694 0.000450 NO RMS Force 0.005651 0.000300 NO Maximum Displacement 0.161063 0.001800 NO RMS Displacement 0.061991 0.001200 NO Predicted change in Energy=-1.972804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884065 -2.790881 1.684999 2 6 0 -0.293091 -3.474137 1.644100 3 1 0 0.842986 -1.734208 1.761464 4 1 0 1.832198 -3.250295 1.822726 5 1 0 -0.290224 -4.549820 1.606464 6 6 0 -1.471398 -2.801637 1.509107 7 1 0 -2.413509 -3.326678 1.496384 8 1 0 -1.504357 -1.757200 1.698206 9 6 0 -1.194499 -2.389589 -0.654711 10 6 0 -0.038340 -1.671444 -0.598773 11 1 0 -1.114014 -3.445441 -0.733285 12 1 0 -2.159195 -1.962756 -0.787875 13 1 0 -0.068999 -0.597398 -0.543730 14 6 0 1.146121 -2.326186 -0.451659 15 1 0 2.075510 -1.796172 -0.380328 16 1 0 1.198548 -3.364757 -0.652591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361693 0.000000 3 H 1.060232 2.081297 0.000000 4 H 1.062538 2.144496 1.811302 0.000000 5 H 2.116362 1.076345 3.039056 2.498040 0.000000 6 C 2.362046 1.363410 2.561145 3.348641 2.112059 7 H 3.346139 2.130666 3.634692 4.258915 2.452863 8 H 2.602543 2.101896 2.348308 3.657518 3.046516 9 C 3.155267 2.696909 3.227812 4.004923 3.255338 10 C 2.705474 2.888786 2.520197 3.443159 3.634771 11 H 3.204507 2.515293 3.603046 3.905309 2.715273 12 H 4.007784 3.417766 3.945182 4.940062 3.989839 13 H 3.269087 3.621111 2.727264 4.031442 4.504876 14 C 2.202254 2.789503 2.310897 2.549021 3.353133 15 H 2.583518 3.538947 2.471888 2.650873 4.138431 16 H 2.427460 2.740755 2.934753 2.557696 2.953666 6 7 8 9 10 6 C 0.000000 7 H 1.078611 0.000000 8 H 1.061929 1.824979 0.000000 9 C 2.220038 2.644113 2.456044 0.000000 10 C 2.788217 3.573641 2.726293 1.362191 0.000000 11 H 2.360197 2.583451 2.985745 1.061826 2.078998 12 H 2.540259 2.672602 2.579083 1.063277 2.149104 13 H 3.322579 4.136153 2.903734 2.119201 1.075892 14 C 3.304855 4.179333 3.459870 2.350267 1.361352 15 H 4.142642 5.100568 4.139719 3.334724 2.128765 16 H 3.481186 4.203153 3.926345 2.584111 2.097641 11 12 13 14 15 11 H 0.000000 12 H 1.814866 0.000000 13 H 3.039627 2.508531 0.000000 14 C 2.537766 3.342191 2.115113 0.000000 15 H 3.608009 4.257532 2.462251 1.072271 0.000000 16 H 2.315375 3.641201 3.045784 1.059127 1.817594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721130 1.377070 0.265731 2 6 0 1.368480 0.328582 -0.313767 3 1 0 0.350966 1.249417 1.251010 4 1 0 0.716297 2.363207 -0.129866 5 1 0 1.792130 0.434646 -1.297530 6 6 0 1.361867 -0.896330 0.284928 7 1 0 1.887568 -1.731430 -0.150559 8 1 0 1.089043 -0.979161 1.307864 9 6 0 -0.727345 -1.368653 -0.298741 10 6 0 -1.369838 -0.338894 0.319614 11 1 0 -0.372426 -1.204643 -1.285964 12 1 0 -0.699333 -2.365444 0.070285 13 1 0 -1.768881 -0.465417 1.310725 14 6 0 -1.362600 0.893769 -0.258113 15 1 0 -1.836818 1.735014 0.207924 16 1 0 -1.108710 0.990540 -1.281796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7762533 3.7242204 2.4170218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2484211066 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) = -231.599977085 A.U. after 15 cycles Convg = 0.2414D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011770336 0.009825630 -0.024352967 2 6 0.000934831 -0.013766131 0.024363835 3 1 0.003740866 0.006681743 0.018583520 4 1 0.005186446 -0.004627864 0.005009649 5 1 0.000398811 0.000720278 -0.001050853 6 6 -0.011298526 -0.000119917 -0.020830064 7 1 0.002767127 0.003191422 -0.000264469 8 1 -0.003814597 0.005398188 0.008135463 9 6 -0.013060941 -0.007530241 0.024556504 10 6 -0.004848795 0.013145159 -0.023464044 11 1 -0.004419598 -0.005842945 -0.016496174 12 1 -0.004520952 0.004199291 -0.006140214 13 1 -0.000242922 -0.000706049 0.000947769 14 6 0.011771722 -0.002874756 0.023473445 15 1 0.001224930 -0.000517946 -0.002539054 16 1 0.004411264 -0.007175863 -0.009932347 ------------------------------------------------------------------- Cartesian Forces: Max 0.024556504 RMS 0.010836408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019659801 RMS 0.006186802 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.61D-01 RLast= 6.36D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01689 0.01884 0.01964 0.02256 0.02260 Eigenvalues --- 0.02331 0.02385 0.02439 0.02510 0.02754 Eigenvalues --- 0.02812 0.02959 0.03442 0.06325 0.12871 Eigenvalues --- 0.14395 0.14838 0.15211 0.15460 0.15672 Eigenvalues --- 0.15891 0.15922 0.15978 0.16097 0.17515 Eigenvalues --- 0.20248 0.32962 0.33567 0.33904 0.34806 Eigenvalues --- 0.35424 0.36122 0.36544 0.36547 0.36938 Eigenvalues --- 0.37311 0.43628 0.45239 0.46536 0.53853 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 --- 1000.000001000.00000 RFO step: Lambda=-1.41542050D-02. Quartic linear search produced a step of 0.77030. Iteration 1 RMS(Cart)= 0.05955009 RMS(Int)= 0.02742252 Iteration 2 RMS(Cart)= 0.04490152 RMS(Int)= 0.00332212 Iteration 3 RMS(Cart)= 0.00111103 RMS(Int)= 0.00320739 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00320739 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00320739 Iteration 1 RMS(Cart)= 0.00036617 RMS(Int)= 0.00012005 Iteration 2 RMS(Cart)= 0.00014361 RMS(Int)= 0.00013343 Iteration 3 RMS(Cart)= 0.00005687 RMS(Int)= 0.00014628 Iteration 4 RMS(Cart)= 0.00002303 RMS(Int)= 0.00015341 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.00015731 Iteration 6 RMS(Cart)= 0.00000455 RMS(Int)= 0.00015955 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00016089 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00016173 Iteration 9 RMS(Cart)= 0.00000085 RMS(Int)= 0.00016226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57323 0.01822 -0.01073 0.05220 0.04198 2.61520 R2 2.00355 0.00707 -0.00073 0.01716 0.01627 2.01982 R3 2.00791 0.00724 -0.00046 0.01831 0.01835 2.02625 R4 5.11260 -0.00181 0.11174 0.00989 0.12093 5.23353 R5 4.16166 -0.01098 0.00000 0.00000 0.00000 4.16166 R6 4.58723 0.00399 0.11172 0.13011 0.23929 4.82653 R7 2.03400 -0.00068 0.00035 -0.00274 -0.00239 2.03160 R8 2.57647 0.01498 -0.01369 0.04674 0.03220 2.60867 R9 5.09642 0.00049 0.13368 0.02411 0.15853 5.25495 R10 4.75321 0.01242 0.16346 0.21221 0.37731 5.13052 R11 4.76248 0.01145 0.16548 0.19793 0.36361 5.12609 R12 4.36696 0.00135 0.06233 0.16786 0.23047 4.59743 R13 4.81695 0.00008 0.09393 0.05038 0.14343 4.96039 R14 2.03828 -0.00095 -0.00088 -0.00806 -0.00799 2.03029 R15 2.00676 0.00611 -0.00194 0.01666 0.01521 2.02197 R16 4.19526 -0.00913 0.00000 0.00000 0.00000 4.19526 R17 4.46013 0.00180 0.05603 0.10600 0.16288 4.62301 R18 4.80039 0.00144 0.10678 0.07276 0.17796 4.97835 R19 4.99665 -0.00534 -0.02490 -0.05258 -0.07924 4.91741 R20 4.64125 0.00048 0.06778 0.08098 0.14706 4.78831 R21 5.15195 0.00411 0.03282 0.08046 0.11477 5.26672 R22 2.57417 0.01486 -0.00514 0.04050 0.03420 2.60837 R23 2.00656 0.00564 -0.00425 0.01758 0.01276 2.01932 R24 2.00930 0.00585 -0.00098 0.01562 0.01552 2.02482 R25 2.03314 -0.00065 -0.00049 -0.00177 -0.00227 2.03087 R26 2.57258 0.01966 -0.00221 0.04928 0.04709 2.61967 R27 2.02630 0.00064 -0.00004 0.00264 0.00260 2.02890 R28 2.00146 0.00746 -0.00248 0.02213 0.02096 2.02242 A1 2.05868 0.00109 -0.01742 0.02523 0.00024 2.05892 A2 2.16318 -0.00340 0.00648 -0.02586 -0.02729 2.13589 A3 2.04446 0.00081 -0.00193 -0.00563 -0.01558 2.02888 A4 2.09464 -0.00288 0.01312 -0.02634 -0.01583 2.07880 A5 2.09739 0.00516 -0.02835 0.04808 0.01753 2.11492 A6 2.08493 -0.00242 0.01045 -0.02186 -0.01404 2.07090 A7 2.11289 -0.00022 -0.00176 0.00256 -0.00318 2.10971 A8 2.08784 -0.00002 -0.01473 0.01093 -0.00838 2.07946 A9 2.04176 -0.00138 -0.00499 -0.01626 -0.02474 2.01702 A10 2.05210 0.00240 -0.01220 0.02936 0.01132 2.06342 A11 2.16949 -0.00354 0.00713 -0.03085 -0.02936 2.14013 A12 2.04730 0.00024 -0.00535 -0.00623 -0.01681 2.03049 A13 2.09926 -0.00414 0.00563 -0.03075 -0.02639 2.07287 A14 2.08214 0.00751 -0.01526 0.05593 0.03822 2.12036 A15 2.09369 -0.00350 0.00468 -0.02785 -0.02385 2.06984 A16 2.12185 -0.00088 -0.00527 -0.00249 -0.01584 2.10601 A17 2.08769 0.00213 -0.00511 0.01526 0.00103 2.08872 A18 2.04251 -0.00266 -0.01260 -0.01177 -0.03321 2.00930 D1 -3.09885 0.00467 0.05509 0.01523 0.06934 -3.02952 D2 0.16305 0.00622 0.14204 0.01787 0.15764 0.32069 D3 -0.15956 -0.00412 -0.08509 -0.02215 -0.10596 -0.26552 D4 3.10234 -0.00257 0.00186 -0.01951 -0.01766 3.08468 D5 -3.11842 0.00266 -0.02988 0.01654 -0.01200 -3.13042 D6 -0.28848 -0.00358 -0.13454 0.00336 -0.12993 -0.41841 D7 0.14281 0.00424 0.05658 0.01952 0.07605 0.21887 D8 2.97275 -0.00201 -0.04809 0.00634 -0.04187 2.93088 D9 3.11477 -0.00169 -0.03405 -0.01786 -0.04953 3.06524 D10 -0.16326 -0.00302 -0.09108 -0.04236 -0.13028 -0.29353 D11 0.15932 0.00407 0.07625 0.03215 0.10836 0.26768 D12 -3.11871 0.00274 0.01922 0.00766 0.02761 -3.09109 D13 -3.11622 -0.00131 -0.01989 0.01677 -0.00191 -3.11813 D14 0.29878 0.00515 0.14756 0.01422 0.16177 0.46054 D15 -0.11062 -0.00270 -0.07670 -0.00790 -0.08273 -0.19335 D16 -2.97881 0.00377 0.09075 -0.01046 0.08094 -2.89786 Item Value Threshold Converged? Maximum Force 0.019902 0.000450 NO RMS Force 0.005735 0.000300 NO Maximum Displacement 0.264261 0.001800 NO RMS Displacement 0.081693 0.001200 NO Predicted change in Energy=-1.321019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941975 -2.768648 1.721710 2 6 0 -0.260036 -3.453286 1.681278 3 1 0 0.913131 -1.715396 1.901305 4 1 0 1.875161 -3.258099 1.919987 5 1 0 -0.248794 -4.525687 1.606293 6 6 0 -1.454811 -2.788825 1.489839 7 1 0 -2.386216 -3.323959 1.469448 8 1 0 -1.522803 -1.753348 1.750641 9 6 0 -1.263472 -2.395643 -0.686709 10 6 0 -0.069562 -1.705559 -0.627030 11 1 0 -1.229692 -3.450406 -0.854614 12 1 0 -2.200421 -1.913216 -0.880307 13 1 0 -0.094948 -0.635568 -0.529879 14 6 0 1.136647 -2.360864 -0.433688 15 1 0 2.055253 -1.808997 -0.367935 16 1 0 1.240388 -3.381098 -0.739838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383905 0.000000 3 H 1.068844 2.108316 0.000000 4 H 1.072246 2.157347 1.818181 0.000000 5 H 2.125661 1.075078 3.055296 2.493264 0.000000 6 C 2.408060 1.380451 2.632243 3.390274 2.117717 7 H 3.383616 2.140616 3.695898 4.285633 2.455901 8 H 2.665858 2.118768 2.440884 3.720095 3.054471 9 C 3.286884 2.780801 3.449370 4.170097 3.290063 10 C 2.769467 2.901571 2.712612 3.560846 3.601802 11 H 3.437786 2.714956 3.898338 4.168394 2.859100 12 H 4.168562 3.563513 4.179797 5.124522 4.100857 13 H 3.270305 3.585527 2.844804 4.094001 4.440712 14 C 2.202254 2.759926 2.432855 2.624923 3.281375 15 H 2.554787 3.501932 2.542176 2.714207 4.072666 16 H 2.554087 2.849261 3.139633 2.737286 3.005342 6 7 8 9 10 6 C 0.000000 7 H 1.074383 0.000000 8 H 1.069978 1.814214 0.000000 9 C 2.220037 2.602179 2.533865 0.000000 10 C 2.752002 3.518710 2.787026 1.380289 0.000000 11 H 2.446391 2.598999 3.123023 1.068578 2.107650 12 H 2.634430 2.747010 2.721510 1.071489 2.155882 13 H 3.250386 4.058899 2.913584 2.118468 1.074692 14 C 3.255574 4.118257 3.494716 2.413669 1.386271 15 H 4.090470 5.039616 4.158599 3.385219 2.143052 16 H 3.547725 4.246936 4.060453 2.691331 2.129819 11 12 13 14 15 11 H 0.000000 12 H 1.818220 0.000000 13 H 3.052279 2.487609 0.000000 14 C 2.638909 3.396451 2.121963 0.000000 15 H 3.704314 4.287674 2.454899 1.073647 0.000000 16 H 2.473717 3.743471 3.060252 1.070218 1.809369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121808 1.167750 0.251670 2 6 0 1.415423 -0.055296 -0.325516 3 1 0 0.858244 1.182871 1.287398 4 1 0 1.461663 2.095554 -0.164731 5 1 0 1.782988 -0.082182 -1.335449 6 6 0 1.021865 -1.238184 0.267385 7 1 0 1.261242 -2.185364 -0.179658 8 1 0 0.841318 -1.257711 1.321840 9 6 0 -1.132318 -1.168029 -0.264727 10 6 0 -1.410239 0.048281 0.325652 11 1 0 -0.857685 -1.177558 -1.297366 12 1 0 -1.464883 -2.099521 0.147356 13 1 0 -1.755988 0.062336 1.343111 14 6 0 -1.019163 1.242979 -0.258731 15 1 0 -1.223411 2.180686 0.222628 16 1 0 -0.887739 1.295877 -1.319530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638401 3.7008541 2.3566472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3205859973 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) = -231.611712676 A.U. after 15 cycles Convg = 0.2682D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005618257 0.002409300 -0.022053673 2 6 -0.001983109 0.000367700 0.010681253 3 1 0.002714297 0.001489345 0.007870876 4 1 -0.000394261 -0.001568318 -0.000755640 5 1 0.000688211 -0.000283336 0.000232878 6 6 0.003199169 -0.001940804 -0.010215221 7 1 0.000774728 -0.000239436 0.000338450 8 1 -0.001689197 0.001526979 0.000719718 9 6 0.008207352 -0.002094037 0.018481169 10 6 0.000378453 -0.001565392 -0.011543167 11 1 -0.002560556 -0.001726398 -0.007944048 12 1 0.000050611 0.001947064 0.000914702 13 1 -0.000087156 0.000693461 -0.000290090 14 6 -0.003498733 0.001749427 0.015989082 15 1 -0.000309467 0.001173073 -0.002719660 16 1 0.000127915 -0.001938628 0.000293373 ------------------------------------------------------------------- Cartesian Forces: Max 0.022053673 RMS 0.006042757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007326442 RMS 0.002534109 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.88D-01 RLast= 8.35D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01544 0.01954 0.02022 0.02279 0.02284 Eigenvalues --- 0.02401 0.02474 0.02555 0.02667 0.02811 Eigenvalues --- 0.02921 0.03103 0.03606 0.06828 0.13018 Eigenvalues --- 0.14346 0.14936 0.15153 0.15365 0.15507 Eigenvalues --- 0.15703 0.15803 0.15846 0.16054 0.17584 Eigenvalues --- 0.20725 0.32823 0.33117 0.33320 0.33877 Eigenvalues --- 0.34942 0.35902 0.36545 0.36551 0.36937 Eigenvalues --- 0.37055 0.43800 0.45371 0.46812 0.54776 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 --- 1000.000001000.00000 RFO step: Lambda=-5.26923955D-03. Quartic linear search produced a step of 0.16415. Iteration 1 RMS(Cart)= 0.04620706 RMS(Int)= 0.00190993 Iteration 2 RMS(Cart)= 0.00172122 RMS(Int)= 0.00121948 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00121948 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121948 Iteration 1 RMS(Cart)= 0.00014990 RMS(Int)= 0.00006233 Iteration 2 RMS(Cart)= 0.00005889 RMS(Int)= 0.00006915 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00007729 Iteration 4 RMS(Cart)= 0.00001063 RMS(Int)= 0.00008300 Iteration 5 RMS(Cart)= 0.00000528 RMS(Int)= 0.00008679 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00008929 Iteration 7 RMS(Cart)= 0.00000180 RMS(Int)= 0.00009093 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00009201 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00009272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61520 -0.00232 0.00689 -0.00302 0.00409 2.61929 R2 2.01982 0.00272 0.00267 0.00159 0.00470 2.02452 R3 2.02625 0.00105 0.00301 0.00121 0.00370 2.02995 R4 5.23353 -0.00297 0.01985 0.00649 0.02479 5.25833 R5 4.16166 -0.00184 0.00000 0.00000 0.00000 4.16166 R6 4.82653 -0.00396 0.03928 -0.05715 -0.01714 4.80938 R7 2.03160 0.00027 -0.00039 0.00050 0.00010 2.03171 R8 2.60867 -0.00280 0.00529 -0.00460 0.00180 2.61047 R9 5.25495 -0.00323 0.02602 -0.00344 0.02089 5.27584 R10 5.13052 0.00136 0.06194 0.09625 0.15862 5.28915 R11 5.12609 0.00221 0.05969 0.10833 0.16824 5.29433 R12 4.59743 -0.00074 0.03783 0.07510 0.11190 4.70933 R13 4.96039 -0.00144 0.02354 -0.03034 -0.00588 4.95451 R14 2.03029 -0.00120 -0.00131 -0.00115 -0.00224 2.02805 R15 2.02197 0.00302 0.00250 0.00499 0.00714 2.02911 R16 4.19526 -0.00227 0.00000 0.00000 0.00000 4.19526 R17 4.62301 0.00063 0.02674 0.05971 0.08479 4.70780 R18 4.97835 -0.00158 0.02921 -0.03568 -0.00522 4.97313 R19 4.91741 0.00120 -0.01301 0.05668 0.04327 4.96067 R20 4.78831 -0.00363 0.02414 -0.07005 -0.04487 4.74344 R21 5.26672 0.00226 0.01884 0.12460 0.14278 5.40950 R22 2.60837 -0.00369 0.00561 -0.01540 -0.00970 2.59867 R23 2.01932 0.00242 0.00209 0.00450 0.00726 2.02658 R24 2.02482 0.00155 0.00255 0.00377 0.00562 2.03044 R25 2.03087 0.00067 -0.00037 0.00250 0.00213 2.03300 R26 2.61967 -0.00244 0.00773 -0.01490 -0.00657 2.61310 R27 2.02890 0.00017 0.00043 0.00108 0.00150 2.03040 R28 2.02242 0.00382 0.00344 0.00803 0.01110 2.03352 A1 2.05892 0.00271 0.00004 0.01327 0.01002 2.06894 A2 2.13589 -0.00413 -0.00448 -0.03141 -0.03810 2.09780 A3 2.02888 -0.00042 -0.00256 -0.01204 -0.01768 2.01119 A4 2.07880 0.00005 -0.00260 -0.00813 -0.01146 2.06734 A5 2.11492 -0.00182 0.00288 -0.00040 0.00136 2.11628 A6 2.07090 0.00110 -0.00230 -0.00192 -0.00527 2.06563 A7 2.10971 -0.00075 -0.00052 -0.00371 -0.00489 2.10482 A8 2.07946 0.00041 -0.00138 0.00889 0.00776 2.08722 A9 2.01702 0.00001 -0.00406 -0.00233 -0.00689 2.01013 A10 2.06342 0.00353 0.00186 0.01242 0.01064 2.07406 A11 2.14013 -0.00456 -0.00482 -0.03428 -0.04114 2.09900 A12 2.03049 -0.00048 -0.00276 -0.00761 -0.01341 2.01708 A13 2.07287 0.00007 -0.00433 -0.00002 -0.00451 2.06836 A14 2.12036 -0.00016 0.00627 -0.00726 -0.00268 2.11768 A15 2.06984 -0.00032 -0.00391 -0.00224 -0.00665 2.06319 A16 2.10601 -0.00229 -0.00260 -0.01634 -0.02049 2.08552 A17 2.08872 -0.00041 0.00017 -0.01047 -0.01153 2.07719 A18 2.00930 0.00083 -0.00545 0.00642 -0.00078 2.00852 D1 -3.02952 0.00370 0.01138 0.06720 0.07850 -2.95102 D2 0.32069 0.00733 0.02588 0.12547 0.15138 0.47207 D3 -0.26552 -0.00192 -0.01739 -0.02696 -0.04317 -0.30869 D4 3.08468 0.00171 -0.00290 0.03131 0.02972 3.11440 D5 -3.13042 -0.00251 -0.00197 -0.05024 -0.05219 3.10058 D6 -0.41841 -0.00340 -0.02133 -0.04318 -0.06435 -0.48276 D7 0.21887 0.00122 0.01248 0.00850 0.02135 0.24022 D8 2.93088 0.00033 -0.00687 0.01555 0.00919 2.94007 D9 3.06524 -0.00401 -0.00813 -0.09134 -0.09949 2.96575 D10 -0.29353 -0.00624 -0.02139 -0.14228 -0.16431 -0.45784 D11 0.26768 0.00114 0.01779 0.00953 0.02620 0.29387 D12 -3.09109 -0.00110 0.00453 -0.04142 -0.03863 -3.12972 D13 -3.11813 -0.00129 -0.00031 -0.00339 -0.00308 -3.12121 D14 0.46054 0.00342 0.02655 0.04839 0.07431 0.53485 D15 -0.19335 -0.00348 -0.01358 -0.05398 -0.06746 -0.26081 D16 -2.89786 0.00123 0.01329 -0.00220 0.00993 -2.88793 Item Value Threshold Converged? Maximum Force 0.007463 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.133597 0.001800 NO RMS Displacement 0.046227 0.001200 NO Predicted change in Energy=-3.161180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928088 -2.762130 1.709912 2 6 0 -0.271282 -3.456641 1.728875 3 1 0 0.920064 -1.719931 1.957913 4 1 0 1.851578 -3.273249 1.909513 5 1 0 -0.243382 -4.528988 1.656730 6 6 0 -1.474455 -2.815294 1.506793 7 1 0 -2.393302 -3.369435 1.486662 8 1 0 -1.573922 -1.774795 1.752608 9 6 0 -1.244219 -2.386871 -0.659311 10 6 0 -0.050795 -1.703729 -0.670079 11 1 0 -1.243543 -3.432930 -0.895618 12 1 0 -2.166298 -1.869083 -0.849413 13 1 0 -0.072687 -0.630699 -0.595829 14 6 0 1.150022 -2.350399 -0.442098 15 1 0 2.063282 -1.784385 -0.438632 16 1 0 1.252651 -3.380039 -0.737526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386071 0.000000 3 H 1.071330 2.118472 0.000000 4 H 1.074204 2.138410 1.811866 0.000000 5 H 2.120603 1.075133 3.055343 2.455532 0.000000 6 C 2.411700 1.381402 2.671526 3.381479 2.115365 7 H 3.383828 2.137578 3.731130 4.266973 2.448600 8 H 2.690113 2.127449 2.503023 3.742196 3.060246 9 C 3.236195 2.791853 3.461039 4.119281 3.309741 10 C 2.782587 2.979312 2.801638 3.568853 3.665136 11 H 3.457563 2.798896 3.969660 4.180195 2.952312 12 H 4.113746 3.571973 4.174800 5.072147 4.129583 13 H 3.295603 3.664647 2.948488 4.118568 4.505532 14 C 2.202254 2.820815 2.492072 2.621813 3.330601 15 H 2.619331 3.597876 2.656037 2.788426 4.152600 16 H 2.545017 2.900237 3.183076 2.716051 3.048059 6 7 8 9 10 6 C 0.000000 7 H 1.073199 0.000000 8 H 1.073759 1.812454 0.000000 9 C 2.220036 2.625076 2.510119 0.000000 10 C 2.828632 3.593529 2.862583 1.375159 0.000000 11 H 2.491260 2.645985 3.141921 1.072418 2.112736 12 H 2.631667 2.785648 2.670265 1.074463 2.129520 13 H 3.340424 4.150024 3.012942 2.112027 1.075818 14 C 3.301846 4.160973 3.545127 2.404351 1.382795 15 H 4.166897 5.106885 4.246278 3.369162 2.128237 16 H 3.576733 4.270843 4.094764 2.688283 2.124509 11 12 13 14 15 11 H 0.000000 12 H 1.816378 0.000000 13 H 3.051766 2.445630 0.000000 14 C 2.665841 3.375730 2.115661 0.000000 15 H 3.723120 4.250324 2.432708 1.074443 0.000000 16 H 2.501754 3.739615 3.055401 1.076090 1.814545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944033 -1.287378 -0.258588 2 6 0 1.454588 -0.128459 0.304823 3 1 0 0.739650 -1.298303 -1.310186 4 1 0 1.171946 -2.244040 0.173579 5 1 0 1.825309 -0.169421 1.313188 6 6 0 1.201722 1.110504 -0.251325 7 1 0 1.570897 2.004043 0.214566 8 1 0 1.011978 1.189856 -1.305203 9 6 0 -0.953151 1.283852 0.253684 10 6 0 -1.450671 0.129027 -0.303014 11 1 0 -0.735439 1.299807 1.303650 12 1 0 -1.175544 2.237585 -0.188365 13 1 0 -1.820831 0.163719 -1.312550 14 6 0 -1.189929 -1.108811 0.255458 15 1 0 -1.577924 -1.993568 -0.214746 16 1 0 -1.049604 -1.182090 1.319840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976503 3.6051501 2.3143220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3745763233 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) = -231.614058228 A.U. after 14 cycles Convg = 0.3742D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159599 0.002486496 -0.012223969 2 6 -0.002035637 0.003244065 -0.004294415 3 1 0.001517469 0.000912040 0.001799038 4 1 0.000207553 0.000070777 -0.001486908 5 1 0.000113872 -0.000504875 0.000731217 6 6 0.005218096 0.003582435 -0.008483067 7 1 -0.000253340 -0.000623606 -0.000499345 8 1 -0.000312039 -0.001032119 0.000275550 9 6 -0.003294625 -0.003924314 0.004577804 10 6 -0.001924511 0.001260752 0.004174851 11 1 -0.001844491 0.000127721 -0.001576963 12 1 -0.000376527 -0.000735212 0.001760646 13 1 -0.000150529 0.000192918 -0.000488007 14 6 0.000907656 -0.005805975 0.012025847 15 1 0.000565039 -0.000834037 0.001109776 16 1 0.000502416 0.001582932 0.002597945 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223969 RMS 0.003488935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012497378 RMS 0.002693160 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 7.42D-01 RLast= 4.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01437 0.01935 0.02050 0.02301 0.02316 Eigenvalues --- 0.02456 0.02532 0.02708 0.02780 0.02883 Eigenvalues --- 0.02955 0.03141 0.03610 0.08442 0.13076 Eigenvalues --- 0.14180 0.14809 0.14959 0.15126 0.15430 Eigenvalues --- 0.15653 0.15767 0.15864 0.16428 0.17386 Eigenvalues --- 0.21682 0.33080 0.33249 0.33522 0.33976 Eigenvalues --- 0.34858 0.35954 0.36539 0.36549 0.36937 Eigenvalues --- 0.37838 0.43683 0.45730 0.46792 0.55427 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 --- 1000.000001000.00000 RFO step: Lambda=-1.04588479D-03. Quartic linear search produced a step of -0.13381. Iteration 1 RMS(Cart)= 0.02328239 RMS(Int)= 0.00036032 Iteration 2 RMS(Cart)= 0.00025344 RMS(Int)= 0.00022786 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022786 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00002213 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00002528 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002780 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002959 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003081 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61929 0.00129 -0.00055 -0.00246 -0.00305 2.61625 R2 2.02452 0.00041 -0.00063 0.00286 0.00210 2.02662 R3 2.02995 0.00189 -0.00050 0.00180 0.00157 2.03152 R4 5.25833 -0.00329 -0.00332 0.00942 0.00647 5.26479 R5 4.16166 -0.01250 0.00000 0.00000 0.00000 4.16166 R6 4.80938 -0.00122 0.00229 -0.02458 -0.02253 4.78685 R7 2.03171 0.00046 -0.00001 0.00135 0.00133 2.03304 R8 2.61047 -0.00140 -0.00024 -0.01027 -0.01071 2.59976 R9 5.27584 -0.00239 -0.00279 0.00925 0.00680 5.28264 R10 5.28915 0.00509 -0.02122 0.09002 0.06873 5.35787 R11 5.29433 0.00409 -0.02251 0.09188 0.06943 5.36376 R12 4.70933 0.00005 -0.01497 0.05481 0.04007 4.74941 R13 4.95451 -0.00358 0.00079 -0.02682 -0.02651 4.92800 R14 2.02805 0.00303 0.00030 0.00112 0.00148 2.02954 R15 2.02911 -0.00102 -0.00096 -0.00106 -0.00180 2.02731 R16 4.19526 -0.00495 0.00000 0.00000 0.00000 4.19526 R17 4.70780 -0.00183 -0.01135 0.05843 0.04739 4.75518 R18 4.97313 -0.00020 0.00070 -0.02925 -0.02912 4.94401 R19 4.96067 -0.00449 -0.00579 -0.03052 -0.03643 4.92424 R20 4.74344 0.00163 0.00600 0.03519 0.04072 4.78416 R21 5.40950 -0.00296 -0.01911 0.00022 -0.01886 5.39064 R22 2.59867 0.00239 0.00130 0.00285 0.00417 2.60285 R23 2.02658 0.00004 -0.00097 0.00027 -0.00083 2.02575 R24 2.03044 -0.00023 -0.00075 0.00183 0.00139 2.03183 R25 2.03300 0.00016 -0.00028 0.00097 0.00069 2.03369 R26 2.61310 0.00279 0.00088 0.00441 0.00505 2.61816 R27 2.03040 0.00004 -0.00020 0.00032 0.00012 2.03052 R28 2.03352 -0.00156 -0.00148 -0.00122 -0.00259 2.03093 A1 2.06894 0.00111 -0.00134 0.01724 0.01622 2.08515 A2 2.09780 -0.00109 0.00510 -0.01036 -0.00525 2.09254 A3 2.01119 0.00026 0.00237 -0.00456 -0.00192 2.00927 A4 2.06734 -0.00270 0.00153 -0.00630 -0.00478 2.06257 A5 2.11628 0.00556 -0.00018 0.00775 0.00781 2.12409 A6 2.06563 -0.00203 0.00071 -0.00240 -0.00159 2.06404 A7 2.10482 -0.00322 0.00065 -0.00945 -0.00883 2.09599 A8 2.08722 0.00208 -0.00104 0.00793 0.00671 2.09393 A9 2.01013 -0.00046 0.00092 -0.00192 -0.00097 2.00916 A10 2.07406 -0.00010 -0.00142 0.01852 0.01742 2.09148 A11 2.09900 0.00164 0.00550 -0.00619 -0.00078 2.09821 A12 2.01708 -0.00035 0.00179 -0.00715 -0.00517 2.01191 A13 2.06836 0.00027 0.00060 -0.00458 -0.00407 2.06429 A14 2.11768 -0.00091 0.00036 0.00999 0.01062 2.12830 A15 2.06319 0.00069 0.00089 -0.00388 -0.00298 2.06021 A16 2.08552 0.00129 0.00274 0.00248 0.00523 2.09075 A17 2.07719 0.00109 0.00154 0.01010 0.01155 2.08874 A18 2.00852 -0.00129 0.00010 -0.00476 -0.00465 2.00387 D1 -2.95102 -0.00040 -0.01050 0.02575 0.01514 -2.93588 D2 0.47207 -0.00342 -0.02026 0.03004 0.00954 0.48161 D3 -0.30869 0.00030 0.00578 0.02973 0.03520 -0.27349 D4 3.11440 -0.00272 -0.00398 0.03402 0.02959 -3.13919 D5 3.10058 0.00403 0.00698 -0.00263 0.00452 3.10510 D6 -0.48276 -0.00023 0.00861 -0.01194 -0.00357 -0.48633 D7 0.24022 0.00111 -0.00286 0.00226 -0.00059 0.23963 D8 2.94007 -0.00314 -0.00123 -0.00705 -0.00869 2.93138 D9 2.96575 0.00121 0.01331 -0.03019 -0.01684 2.94891 D10 -0.45784 0.00155 0.02199 -0.02467 -0.00245 -0.46029 D11 0.29387 -0.00152 -0.00351 -0.04066 -0.04384 0.25004 D12 -3.12972 -0.00119 0.00517 -0.03514 -0.02944 3.12403 D13 -3.12121 0.00093 0.00041 -0.01066 -0.01035 -3.13155 D14 0.53485 -0.00101 -0.00994 -0.02597 -0.03583 0.49903 D15 -0.26081 0.00120 0.00903 -0.00528 0.00384 -0.25697 D16 -2.88793 -0.00075 -0.00133 -0.02059 -0.02164 -2.90957 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.064843 0.001800 NO RMS Displacement 0.023294 0.001200 NO Predicted change in Energy=-6.058454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936489 -2.754183 1.721076 2 6 0 -0.265662 -3.440884 1.720258 3 1 0 0.950674 -1.715612 1.988106 4 1 0 1.855638 -3.283262 1.896962 5 1 0 -0.237993 -4.513398 1.640406 6 6 0 -1.463189 -2.801714 1.496582 7 1 0 -2.377171 -3.364993 1.468360 8 1 0 -1.574261 -1.766160 1.753887 9 6 0 -1.256957 -2.398837 -0.676830 10 6 0 -0.061138 -1.715472 -0.663807 11 1 0 -1.273244 -3.440382 -0.929932 12 1 0 -2.179592 -1.871908 -0.841587 13 1 0 -0.087985 -0.642459 -0.585753 14 6 0 1.146228 -2.355184 -0.434552 15 1 0 2.057884 -1.786582 -0.422831 16 1 0 1.262077 -3.387570 -0.709845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384459 0.000000 3 H 1.072443 2.127857 0.000000 4 H 1.075033 2.134475 1.812399 0.000000 5 H 2.116779 1.075839 3.059645 2.441792 0.000000 6 C 2.410624 1.375732 2.692201 3.377396 2.109894 7 H 3.378949 2.127835 3.750352 4.255238 2.434033 8 H 2.698357 2.125620 2.536279 3.753168 3.057091 9 C 3.269164 2.795453 3.527367 4.134593 3.298370 10 C 2.786009 2.950024 2.838381 3.562237 3.628921 11 H 3.518754 2.835265 4.054083 4.219706 2.971489 12 H 4.129844 3.562003 4.222577 5.076874 4.111881 13 H 3.290955 3.630487 2.975772 4.112831 4.467937 14 C 2.202254 2.795601 2.513278 2.607786 3.298395 15 H 2.605785 3.567690 2.653973 2.768103 4.118680 16 H 2.533094 2.870928 3.189256 2.675562 3.006889 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072807 1.811755 0.000000 9 C 2.220036 2.605797 2.531669 0.000000 10 C 2.795165 3.554021 2.852605 1.377368 0.000000 11 H 2.516335 2.641239 3.177501 1.071980 2.124932 12 H 2.616259 2.757571 2.667226 1.075199 2.131648 13 H 3.299953 4.107547 2.990926 2.111790 1.076183 14 C 3.276847 4.129786 3.540802 2.415762 1.385468 15 H 4.136737 5.073234 4.234501 3.380465 2.133865 16 H 3.555084 4.241369 4.091914 2.706329 2.132822 11 12 13 14 15 11 H 0.000000 12 H 1.813665 0.000000 13 H 3.058050 2.439634 0.000000 14 C 2.697573 3.385308 2.116500 0.000000 15 H 3.753481 4.258972 2.437276 1.074506 0.000000 16 H 2.545404 3.762934 3.061650 1.074722 1.810759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051949 1.220826 -0.253139 2 6 0 -1.443987 0.017641 0.308446 3 1 0 -0.875662 1.277445 -1.309478 4 1 0 -1.335991 2.147221 0.212488 5 1 0 -1.800270 0.023003 1.323564 6 6 0 -1.099090 -1.189337 -0.254483 7 1 0 -1.388605 -2.107683 0.221190 8 1 0 -0.927294 -1.258308 -1.311197 9 6 0 1.061479 -1.221043 0.254927 10 6 0 1.440450 -0.022834 -0.308826 11 1 0 0.871113 -1.278238 1.308316 12 1 0 1.334187 -2.149691 -0.213364 13 1 0 1.798651 -0.027573 -1.323637 14 6 0 1.091210 1.194535 0.252927 15 1 0 1.397662 2.108801 -0.221171 16 1 0 0.937525 1.266292 1.314180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5667968 3.6396176 2.3236788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5133649000 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) = -231.614682957 A.U. after 14 cycles Convg = 0.2149D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002676476 0.001537068 -0.013942354 2 6 0.001185924 0.000208535 -0.000883502 3 1 0.000342016 0.000240535 0.000646957 4 1 -0.000269802 0.000586643 -0.000465586 5 1 0.000118369 -0.000045181 0.000318863 6 6 -0.001311522 0.001359815 -0.008678028 7 1 -0.000317798 0.000118422 0.000158590 8 1 0.000093357 0.000098099 -0.000781248 9 6 -0.001058531 -0.000163257 0.009033172 10 6 0.000221376 -0.000719661 -0.000287284 11 1 -0.000268836 -0.000393706 -0.000446498 12 1 0.000592120 -0.000543362 0.000508701 13 1 -0.000093368 -0.000193095 -0.000114434 14 6 -0.001382550 -0.002959363 0.013611200 15 1 -0.000059843 -0.000085710 0.000340486 16 1 -0.000467388 0.000954218 0.000980965 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942354 RMS 0.003446236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009812481 RMS 0.001798969 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.03D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01337 0.01904 0.02084 0.02296 0.02306 Eigenvalues --- 0.02440 0.02531 0.02604 0.02802 0.02904 Eigenvalues --- 0.02959 0.03098 0.03556 0.08590 0.12926 Eigenvalues --- 0.14375 0.14918 0.15050 0.15318 0.15531 Eigenvalues --- 0.15680 0.15805 0.15900 0.16617 0.17485 Eigenvalues --- 0.20980 0.33175 0.33369 0.33625 0.33653 Eigenvalues --- 0.34879 0.35960 0.36544 0.36558 0.36938 Eigenvalues --- 0.37852 0.43872 0.46246 0.48285 0.55498 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 --- 1000.000001000.00000 RFO step: Lambda=-1.15305604D-04. Quartic linear search produced a step of 0.06831. Iteration 1 RMS(Cart)= 0.01035491 RMS(Int)= 0.00006018 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001635 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000560 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61625 0.00185 -0.00021 0.00140 0.00120 2.61745 R2 2.02662 0.00041 0.00014 0.00077 0.00091 2.02753 R3 2.03152 0.00080 0.00011 -0.00126 -0.00113 2.03039 R4 5.26479 -0.00221 0.00044 0.00936 0.00979 5.27459 R5 4.16166 -0.00981 0.00000 0.00000 0.00000 4.16166 R6 4.78685 -0.00176 -0.00154 -0.01769 -0.01924 4.76761 R7 2.03304 0.00002 0.00009 0.00018 0.00027 2.03331 R8 2.59976 0.00323 -0.00073 0.00371 0.00301 2.60276 R9 5.28264 -0.00120 0.00046 0.00301 0.00344 5.28608 R10 5.35787 0.00206 0.00469 0.01695 0.02164 5.37952 R11 5.36376 0.00166 0.00474 0.02024 0.02499 5.38875 R12 4.74941 -0.00085 0.00274 0.01233 0.01508 4.76449 R13 4.92800 -0.00252 -0.00181 -0.00777 -0.00962 4.91839 R14 2.02954 0.00112 0.00010 0.00018 0.00029 2.02983 R15 2.02731 0.00068 -0.00012 0.00067 0.00057 2.02788 R16 4.19526 -0.00391 0.00000 0.00000 0.00000 4.19526 R17 4.75518 -0.00209 0.00324 -0.00142 0.00180 4.75699 R18 4.94401 -0.00065 -0.00199 -0.00750 -0.00948 4.93453 R19 4.92424 -0.00169 -0.00249 0.01323 0.01072 4.93497 R20 4.78416 -0.00098 0.00278 -0.02424 -0.02148 4.76268 R21 5.39064 -0.00127 -0.00129 0.00293 0.00161 5.39225 R22 2.60285 -0.00075 0.00029 -0.00050 -0.00021 2.60264 R23 2.02575 0.00102 -0.00006 0.00147 0.00142 2.02717 R24 2.03183 -0.00050 0.00009 -0.00202 -0.00193 2.02990 R25 2.03369 -0.00020 0.00005 -0.00054 -0.00049 2.03320 R26 2.61816 -0.00107 0.00035 -0.00152 -0.00118 2.61697 R27 2.03052 -0.00009 0.00001 -0.00028 -0.00027 2.03025 R28 2.03093 -0.00034 -0.00018 -0.00285 -0.00302 2.02791 A1 2.08515 -0.00044 0.00111 0.00227 0.00337 2.08852 A2 2.09254 -0.00030 -0.00036 0.00206 0.00168 2.09423 A3 2.00927 0.00016 -0.00013 -0.00260 -0.00274 2.00654 A4 2.06257 -0.00154 -0.00033 -0.00317 -0.00353 2.05904 A5 2.12409 0.00297 0.00053 0.00715 0.00768 2.13177 A6 2.06404 -0.00104 -0.00011 -0.00129 -0.00143 2.06262 A7 2.09599 -0.00067 -0.00060 0.00285 0.00223 2.09822 A8 2.09393 0.00017 0.00046 0.00021 0.00066 2.09459 A9 2.00916 -0.00039 -0.00007 -0.00072 -0.00080 2.00836 A10 2.09148 -0.00102 0.00119 0.00130 0.00247 2.09396 A11 2.09821 0.00044 -0.00005 -0.00009 -0.00015 2.09806 A12 2.01191 0.00036 -0.00035 -0.00240 -0.00276 2.00914 A13 2.06429 0.00066 -0.00028 -0.00196 -0.00224 2.06205 A14 2.12830 -0.00180 0.00073 0.00146 0.00217 2.13047 A15 2.06021 0.00100 -0.00020 -0.00087 -0.00107 2.05913 A16 2.09075 0.00038 0.00036 0.00327 0.00359 2.09434 A17 2.08874 -0.00076 0.00079 0.00013 0.00088 2.08961 A18 2.00387 0.00019 -0.00032 0.00174 0.00138 2.00525 D1 -2.93588 0.00054 0.00103 0.01269 0.01371 -2.92217 D2 0.48161 -0.00091 0.00065 0.00178 0.00242 0.48403 D3 -0.27349 -0.00077 0.00240 0.01605 0.01844 -0.25506 D4 -3.13919 -0.00222 0.00202 0.00515 0.00715 -3.13205 D5 3.10510 0.00200 0.00031 0.00598 0.00631 3.11141 D6 -0.48633 -0.00035 -0.00024 0.01172 0.01144 -0.47489 D7 0.23963 0.00063 -0.00004 -0.00465 -0.00469 0.23494 D8 2.93138 -0.00172 -0.00059 0.00109 0.00044 2.93182 D9 2.94891 -0.00002 -0.00115 -0.01124 -0.01239 2.93651 D10 -0.46029 -0.00050 -0.00017 -0.01732 -0.01749 -0.47778 D11 0.25004 0.00044 -0.00299 -0.00757 -0.01056 0.23947 D12 3.12403 -0.00004 -0.00201 -0.01365 -0.01567 3.10836 D13 -3.13155 0.00051 -0.00071 0.00857 0.00787 -3.12368 D14 0.49903 0.00092 -0.00245 -0.00366 -0.00610 0.49292 D15 -0.25697 -0.00001 0.00026 0.00234 0.00261 -0.25436 D16 -2.90957 0.00040 -0.00148 -0.00988 -0.01137 -2.92094 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.026916 0.001800 NO RMS Displacement 0.010349 0.001200 NO Predicted change in Energy=-6.178827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940249 -2.749814 1.723498 2 6 0 -0.261499 -3.438470 1.717280 3 1 0 0.956220 -1.712150 1.995819 4 1 0 1.860710 -3.277420 1.893180 5 1 0 -0.227965 -4.511459 1.644453 6 6 0 -1.465774 -2.808685 1.493418 7 1 0 -2.376699 -3.377310 1.467866 8 1 0 -1.583855 -1.771796 1.743380 9 6 0 -1.259624 -2.392918 -0.677571 10 6 0 -0.060097 -1.716241 -0.668526 11 1 0 -1.286255 -3.433068 -0.938591 12 1 0 -2.179501 -1.860288 -0.832461 13 1 0 -0.083248 -0.643189 -0.593439 14 6 0 1.144389 -2.358116 -0.434007 15 1 0 2.059077 -1.794775 -0.418195 16 1 0 1.255672 -3.392900 -0.695601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385093 0.000000 3 H 1.072922 2.130870 0.000000 4 H 1.074434 2.135568 1.810720 0.000000 5 H 2.115269 1.075980 3.059720 2.438704 0.000000 6 C 2.417715 1.377323 2.705708 3.383048 2.110550 7 H 3.385445 2.130732 3.762957 4.259871 2.436091 8 H 2.707030 2.127700 2.553286 3.762229 3.058427 9 C 3.275965 2.797274 3.538422 4.138549 3.308222 10 C 2.791190 2.949357 2.851606 3.562179 3.631982 11 H 3.537071 2.846718 4.074435 4.236336 2.992494 12 H 4.130015 3.559574 4.225383 5.075499 4.119745 13 H 3.294482 3.631086 2.987881 4.111133 4.471310 14 C 2.202255 2.787780 2.521257 2.602697 3.292451 15 H 2.598215 3.556270 2.655294 2.753187 4.106756 16 H 2.522913 2.850593 3.187215 2.661052 2.988010 6 7 8 9 10 6 C 0.000000 7 H 1.074138 0.000000 8 H 1.073109 1.811680 0.000000 9 C 2.220035 2.611472 2.520302 0.000000 10 C 2.800601 3.562298 2.853457 1.377258 0.000000 11 H 2.517290 2.642577 3.168810 1.072731 2.126944 12 H 2.611240 2.762561 2.645294 1.074179 2.130610 13 H 3.309943 4.121203 2.997716 2.110092 1.075925 14 C 3.275810 4.129641 3.539506 2.416570 1.384843 15 H 4.136043 5.073239 4.236023 3.382134 2.135353 16 H 3.541098 4.227878 4.079156 2.706843 2.131470 11 12 13 14 15 11 H 0.000000 12 H 1.811847 0.000000 13 H 3.057741 2.435722 0.000000 14 C 2.705209 3.384501 2.115061 0.000000 15 H 3.761125 4.259279 2.438527 1.074364 0.000000 16 H 2.553830 3.764046 3.060073 1.073122 1.810087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071301 1.208914 0.257562 2 6 0 1.441249 -0.000863 -0.306408 3 1 0 0.900158 1.271625 1.314888 4 1 0 1.363382 2.131108 -0.210045 5 1 0 1.804438 0.004500 -1.319226 6 6 0 1.081790 -1.208764 0.249274 7 1 0 1.362000 -2.128720 -0.229198 8 1 0 0.901526 -1.281639 1.304621 9 6 0 -1.081612 -1.207766 -0.248965 10 6 0 -1.443975 -0.000156 0.305300 11 1 0 -0.898295 -1.280026 -1.303444 12 1 0 -1.362280 -2.127835 0.229112 13 1 0 -1.805977 0.005036 1.318483 14 6 0 -1.069947 1.208762 -0.257203 15 1 0 -1.357213 2.131407 0.212331 16 1 0 -0.900579 1.273777 -1.314879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574637 3.6415310 2.3201302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4366681701 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) = -231.614731955 A.U. after 14 cycles Convg = 0.2656D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772518 0.002193941 -0.014504033 2 6 0.000479971 0.000062742 0.000569733 3 1 -0.000038795 0.000073934 0.000037596 4 1 -0.000199201 -0.000019652 -0.000056856 5 1 -0.000026327 -0.000010983 -0.000158831 6 6 0.000867380 0.002310610 -0.008970777 7 1 0.000066967 -0.000068012 -0.000004668 8 1 0.000185799 -0.000257746 -0.000154600 9 6 -0.001073093 -0.002117420 0.008706508 10 6 0.000316605 0.000032632 0.000574866 11 1 0.000023095 0.000041317 -0.000025593 12 1 0.000056373 -0.000021867 -0.000029084 13 1 0.000002273 0.000069543 -0.000009201 14 6 -0.001101291 -0.002412024 0.014185371 15 1 -0.000150159 0.000100680 -0.000279398 16 1 -0.000182116 0.000022305 0.000118966 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504033 RMS 0.003516065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008665393 RMS 0.001578957 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 7.93D-01 RLast= 6.76D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01223 0.01854 0.02089 0.02297 0.02338 Eigenvalues --- 0.02417 0.02504 0.02593 0.02811 0.02882 Eigenvalues --- 0.02903 0.03516 0.03749 0.08594 0.12947 Eigenvalues --- 0.14408 0.14946 0.15042 0.15331 0.15541 Eigenvalues --- 0.15694 0.15778 0.15898 0.16693 0.17989 Eigenvalues --- 0.21608 0.33188 0.33230 0.33416 0.33693 Eigenvalues --- 0.35010 0.35989 0.36543 0.36577 0.36938 Eigenvalues --- 0.37851 0.43802 0.46232 0.49149 0.55586 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 --- 1000.000001000.00000 RFO step: Lambda=-1.56475709D-05. Quartic linear search produced a step of -0.16326. Iteration 1 RMS(Cart)= 0.00648262 RMS(Int)= 0.00002351 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61745 0.00040 -0.00020 -0.00088 -0.00107 2.61637 R2 2.02753 0.00044 -0.00015 0.00053 0.00038 2.02791 R3 2.03039 0.00109 0.00018 -0.00080 -0.00062 2.02977 R4 5.27459 -0.00241 -0.00160 0.00036 -0.00125 5.27334 R5 4.16166 -0.00867 0.00000 0.00000 0.00000 4.16166 R6 4.76761 -0.00143 0.00314 -0.01014 -0.00701 4.76061 R7 2.03331 0.00002 -0.00004 0.00011 0.00007 2.03338 R8 2.60276 0.00140 -0.00049 0.00098 0.00050 2.60326 R9 5.28608 -0.00132 -0.00056 -0.00120 -0.00177 5.28431 R10 5.37952 0.00116 -0.00353 0.00220 -0.00133 5.37819 R11 5.38875 0.00086 -0.00408 0.00807 0.00399 5.39274 R12 4.76449 -0.00116 -0.00246 -0.00018 -0.00263 4.76185 R13 4.91839 -0.00229 0.00157 -0.00274 -0.00115 4.91723 R14 2.02983 0.00115 -0.00005 0.00019 0.00014 2.02996 R15 2.02788 0.00020 -0.00009 -0.00068 -0.00077 2.02711 R16 4.19526 -0.00379 0.00000 0.00000 0.00000 4.19526 R17 4.75699 -0.00158 -0.00029 0.00821 0.00791 4.76490 R18 4.93453 -0.00026 0.00155 -0.00387 -0.00232 4.93221 R19 4.93497 -0.00215 -0.00175 -0.00068 -0.00242 4.93255 R20 4.76268 -0.00017 0.00351 -0.00044 0.00307 4.76575 R21 5.39225 -0.00177 -0.00026 -0.01317 -0.01344 5.37881 R22 2.60264 -0.00005 0.00003 0.00038 0.00042 2.60306 R23 2.02717 0.00045 -0.00023 0.00012 -0.00011 2.02706 R24 2.02990 0.00009 0.00031 -0.00069 -0.00038 2.02953 R25 2.03320 0.00007 0.00008 0.00004 0.00012 2.03332 R26 2.61697 -0.00042 0.00019 -0.00088 -0.00068 2.61629 R27 2.03025 -0.00008 0.00004 -0.00025 -0.00021 2.03005 R28 2.02791 0.00064 0.00049 -0.00090 -0.00040 2.02751 A1 2.08852 -0.00049 -0.00055 0.00031 -0.00024 2.08828 A2 2.09423 -0.00089 -0.00027 -0.00026 -0.00053 2.09370 A3 2.00654 0.00051 0.00045 -0.00033 0.00011 2.00665 A4 2.05904 -0.00071 0.00058 -0.00063 -0.00005 2.05898 A5 2.13177 0.00148 -0.00125 0.00086 -0.00040 2.13137 A6 2.06262 -0.00060 0.00023 -0.00069 -0.00046 2.06216 A7 2.09822 -0.00136 -0.00036 0.00002 -0.00035 2.09787 A8 2.09459 0.00039 -0.00011 0.00044 0.00033 2.09493 A9 2.00836 -0.00015 0.00013 0.00017 0.00029 2.00866 A10 2.09396 -0.00088 -0.00040 0.00119 0.00079 2.09474 A11 2.09806 0.00020 0.00003 -0.00010 -0.00007 2.09799 A12 2.00914 0.00039 0.00045 -0.00057 -0.00012 2.00903 A13 2.06205 0.00082 0.00037 -0.00008 0.00029 2.06233 A14 2.13047 -0.00187 -0.00035 0.00116 0.00080 2.13126 A15 2.05913 0.00091 0.00018 0.00015 0.00032 2.05945 A16 2.09434 -0.00019 -0.00059 -0.00064 -0.00122 2.09312 A17 2.08961 -0.00063 -0.00014 -0.00126 -0.00140 2.08822 A18 2.00525 0.00027 -0.00022 0.00124 0.00102 2.00627 D1 -2.92217 0.00059 -0.00224 0.00380 0.00156 -2.92061 D2 0.48403 -0.00007 -0.00039 0.00597 0.00558 0.48960 D3 -0.25506 -0.00134 -0.00301 0.00305 0.00005 -0.25501 D4 -3.13205 -0.00200 -0.00117 0.00522 0.00406 -3.12798 D5 3.11141 0.00179 -0.00103 0.00076 -0.00028 3.11113 D6 -0.47489 -0.00113 -0.00187 0.00239 0.00052 -0.47437 D7 0.23494 0.00115 0.00077 0.00292 0.00369 0.23863 D8 2.93182 -0.00178 -0.00007 0.00456 0.00449 2.93631 D9 2.93651 -0.00010 0.00202 -0.00303 -0.00101 2.93551 D10 -0.47778 -0.00056 0.00286 0.00219 0.00504 -0.47275 D11 0.23947 0.00052 0.00172 -0.00424 -0.00252 0.23696 D12 3.10836 0.00006 0.00256 0.00098 0.00353 3.11189 D13 -3.12368 -0.00003 -0.00129 -0.00731 -0.00860 -3.13228 D14 0.49292 0.00121 0.00100 -0.00609 -0.00509 0.48783 D15 -0.25436 -0.00050 -0.00043 -0.00214 -0.00257 -0.25693 D16 -2.92094 0.00074 0.00186 -0.00092 0.00094 -2.92000 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.016797 0.001800 NO RMS Displacement 0.006475 0.001200 NO Predicted change in Energy=-9.828196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940431 -2.754283 1.723136 2 6 0 -0.263337 -3.438267 1.718714 3 1 0 0.960813 -1.717343 1.998690 4 1 0 1.858816 -3.285857 1.889573 5 1 0 -0.233834 -4.511278 1.643942 6 6 0 -1.465377 -2.803873 1.494237 7 1 0 -2.378451 -3.369231 1.469854 8 1 0 -1.579299 -1.766371 1.741817 9 6 0 -1.258554 -2.398033 -0.678565 10 6 0 -0.061560 -1.716498 -0.665601 11 1 0 -1.280992 -3.438333 -0.939137 12 1 0 -2.179902 -1.868950 -0.835471 13 1 0 -0.088942 -0.643383 -0.591980 14 6 0 1.145464 -2.353355 -0.432586 15 1 0 2.057542 -1.785886 -0.421872 16 1 0 1.258982 -3.387657 -0.694251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384526 0.000000 3 H 1.073121 2.130378 0.000000 4 H 1.074106 2.134468 1.810677 0.000000 5 H 2.114758 1.076017 3.059264 2.437452 0.000000 6 C 2.417182 1.377588 2.705812 3.382138 2.110532 7 H 3.384861 2.130822 3.762856 4.258819 2.435972 8 H 2.706540 2.127798 2.553538 3.761821 3.058491 9 C 3.275762 2.796335 3.543533 4.135403 3.303013 10 C 2.790529 2.947909 2.853716 3.560850 3.629665 11 H 3.534169 2.846014 4.076558 4.228859 2.986646 12 H 4.131194 3.558067 4.233148 5.073927 4.112976 13 H 3.297767 3.630578 2.994486 4.115159 4.470006 14 C 2.202254 2.791030 2.519864 2.602087 3.297130 15 H 2.605147 3.563559 2.658314 2.762640 4.116522 16 H 2.519206 2.853492 3.182889 2.654489 2.993020 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.072699 1.811565 0.000000 9 C 2.220034 2.610191 2.521928 0.000000 10 C 2.796067 3.558044 2.846345 1.377481 0.000000 11 H 2.521478 2.648099 3.173635 1.072672 2.127570 12 H 2.610013 2.757678 2.648331 1.073979 2.130603 13 H 3.303724 4.113788 2.988122 2.110519 1.075985 14 C 3.275990 4.131496 3.535097 2.416983 1.384482 15 H 4.137479 5.075789 4.231848 3.381880 2.134201 16 H 3.542939 4.232565 4.076620 2.705105 2.130124 11 12 13 14 15 11 H 0.000000 12 H 1.811560 0.000000 13 H 3.058308 2.435861 0.000000 14 C 2.705820 3.384527 2.114987 0.000000 15 H 3.760845 4.258392 2.437549 1.074254 0.000000 16 H 2.552255 3.761960 3.059150 1.072910 1.810403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070532 1.210567 0.252696 2 6 0 1.442044 -0.000513 -0.306031 3 1 0 0.902361 1.277904 1.310417 4 1 0 1.360010 2.130640 -0.219926 5 1 0 1.803614 0.000999 -1.319480 6 6 0 1.081825 -1.206588 0.253765 7 1 0 1.363202 -2.128178 -0.221025 8 1 0 0.899092 -1.275631 1.308528 9 6 0 -1.079377 -1.208491 -0.253930 10 6 0 -1.441555 -0.003351 0.306353 11 1 0 -0.896026 -1.276452 -1.308629 12 1 0 -1.358918 -2.130615 0.220387 13 1 0 -1.804390 -0.002863 1.319317 14 6 0 -1.072975 1.208483 -0.252574 15 1 0 -1.367578 2.127768 0.218749 16 1 0 -0.904336 1.275789 -1.310008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577929 3.6426596 2.3207906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4582071731 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) = -231.614738494 A.U. after 10 cycles Convg = 0.7587D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125934 0.002951371 -0.014027179 2 6 0.000095590 -0.000110096 0.000057397 3 1 0.000009927 -0.000067256 0.000001460 4 1 0.000050980 -0.000068795 0.000028937 5 1 -0.000073694 -0.000003492 -0.000037152 6 6 0.000843251 0.001545044 -0.009139625 7 1 0.000081460 -0.000012885 0.000057958 8 1 0.000150084 0.000024303 -0.000089141 9 6 -0.000830045 -0.001633178 0.009313819 10 6 0.000080068 0.000081554 -0.000292969 11 1 0.000101292 -0.000021113 0.000085104 12 1 -0.000057404 0.000085589 -0.000081220 13 1 -0.000053670 0.000009046 0.000071213 14 6 -0.001507393 -0.002694377 0.013888233 15 1 -0.000014041 0.000005318 0.000212879 16 1 -0.000002337 -0.000091034 -0.000049714 ------------------------------------------------------------------- Cartesian Forces: Max 0.014027179 RMS 0.003494559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009256329 RMS 0.001663468 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 6.65D-01 RLast= 2.43D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01216 0.01652 0.02102 0.02296 0.02322 Eigenvalues --- 0.02465 0.02590 0.02704 0.02785 0.02870 Eigenvalues --- 0.02928 0.03528 0.04525 0.09070 0.13003 Eigenvalues --- 0.14645 0.14941 0.15207 0.15348 0.15548 Eigenvalues --- 0.15689 0.15845 0.15982 0.16739 0.18920 Eigenvalues --- 0.21678 0.33178 0.33349 0.33463 0.33945 Eigenvalues --- 0.35033 0.36012 0.36542 0.36570 0.36923 Eigenvalues --- 0.37852 0.43742 0.46280 0.48702 0.55593 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 --- 1000.000001000.00000 RFO step: Lambda=-2.60926718D-06. Quartic linear search produced a step of -0.24938. Iteration 1 RMS(Cart)= 0.00130124 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61637 0.00106 0.00027 -0.00050 -0.00023 2.61614 R2 2.02791 0.00014 -0.00009 -0.00002 -0.00011 2.02779 R3 2.02977 0.00137 0.00015 -0.00001 0.00015 2.02991 R4 5.27334 -0.00227 0.00031 -0.00030 0.00001 5.27335 R5 4.16166 -0.00926 0.00000 0.00000 0.00000 4.16166 R6 4.76061 -0.00108 0.00175 -0.00046 0.00128 4.76189 R7 2.03338 0.00000 -0.00002 0.00002 0.00001 2.03338 R8 2.60326 0.00130 -0.00012 -0.00014 -0.00027 2.60300 R9 5.28431 -0.00117 0.00044 0.00047 0.00092 5.28522 R10 5.37819 0.00138 0.00033 -0.00113 -0.00080 5.37739 R11 5.39274 0.00093 -0.00099 0.00003 -0.00097 5.39177 R12 4.76185 -0.00089 0.00066 -0.00017 0.00049 4.76234 R13 4.91723 -0.00234 0.00029 -0.00062 -0.00033 4.91690 R14 2.02996 0.00107 -0.00003 -0.00014 -0.00018 2.02979 R15 2.02711 0.00057 0.00019 -0.00021 -0.00001 2.02709 R16 4.19526 -0.00388 0.00000 0.00000 0.00000 4.19525 R17 4.76490 -0.00199 -0.00197 0.00055 -0.00142 4.76348 R18 4.93221 -0.00013 0.00058 0.00050 0.00108 4.93329 R19 4.93255 -0.00209 0.00060 0.00090 0.00150 4.93405 R20 4.76575 -0.00043 -0.00077 -0.00129 -0.00206 4.76370 R21 5.37881 -0.00158 0.00335 -0.00464 -0.00129 5.37752 R22 2.60306 -0.00053 -0.00011 0.00013 0.00002 2.60308 R23 2.02706 0.00062 0.00003 0.00000 0.00003 2.02709 R24 2.02953 0.00017 0.00009 0.00006 0.00016 2.02968 R25 2.03332 0.00002 -0.00003 0.00007 0.00004 2.03336 R26 2.61629 -0.00045 0.00017 -0.00022 -0.00005 2.61624 R27 2.03005 -0.00001 0.00005 -0.00009 -0.00004 2.03001 R28 2.02751 0.00063 0.00010 0.00006 0.00016 2.02767 A1 2.08828 -0.00038 0.00006 0.00006 0.00012 2.08840 A2 2.09370 -0.00084 0.00013 -0.00048 -0.00035 2.09335 A3 2.00665 0.00043 -0.00003 0.00015 0.00013 2.00678 A4 2.05898 -0.00076 0.00001 0.00079 0.00080 2.05978 A5 2.13137 0.00167 0.00010 -0.00109 -0.00099 2.13037 A6 2.06216 -0.00066 0.00011 -0.00011 0.00000 2.06216 A7 2.09787 -0.00125 0.00009 -0.00012 -0.00004 2.09784 A8 2.09493 0.00023 -0.00008 -0.00069 -0.00077 2.09415 A9 2.00866 -0.00013 -0.00007 0.00073 0.00066 2.00931 A10 2.09474 -0.00113 -0.00020 -0.00043 -0.00063 2.09412 A11 2.09799 0.00032 0.00002 0.00002 0.00004 2.09803 A12 2.00903 0.00053 0.00003 0.00037 0.00039 2.00942 A13 2.06233 0.00094 -0.00007 0.00000 -0.00008 2.06226 A14 2.13126 -0.00232 -0.00020 -0.00077 -0.00097 2.13029 A15 2.05945 0.00116 -0.00008 0.00052 0.00044 2.05989 A16 2.09312 0.00010 0.00030 0.00029 0.00059 2.09372 A17 2.08822 -0.00044 0.00035 0.00003 0.00037 2.08859 A18 2.00627 0.00005 -0.00025 0.00088 0.00063 2.00690 D1 -2.92061 0.00046 -0.00039 -0.00020 -0.00058 -2.92120 D2 0.48960 -0.00047 -0.00139 0.00161 0.00022 0.48982 D3 -0.25501 -0.00127 -0.00001 -0.00078 -0.00080 -0.25581 D4 -3.12798 -0.00221 -0.00101 0.00102 0.00001 -3.12798 D5 3.11113 0.00196 0.00007 0.00068 0.00075 3.11189 D6 -0.47437 -0.00104 -0.00013 0.00066 0.00053 -0.47384 D7 0.23863 0.00104 -0.00092 0.00236 0.00144 0.24007 D8 2.93631 -0.00196 -0.00112 0.00233 0.00122 2.93752 D9 2.93551 0.00001 0.00025 0.00219 0.00244 2.93794 D10 -0.47275 -0.00073 -0.00126 0.00116 -0.00009 -0.47284 D11 0.23696 0.00061 0.00063 0.00221 0.00283 0.23979 D12 3.11189 -0.00013 -0.00088 0.00118 0.00031 3.11220 D13 -3.13228 0.00056 0.00214 0.00267 0.00482 -3.12746 D14 0.48783 0.00122 0.00127 -0.00039 0.00088 0.48872 D15 -0.25693 -0.00021 0.00064 0.00158 0.00222 -0.25471 D16 -2.92000 0.00045 -0.00023 -0.00148 -0.00172 -2.92172 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006225 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-2.115404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939977 -2.753619 1.722621 2 6 0 -0.263058 -3.438644 1.718795 3 1 0 0.959619 -1.716622 1.997780 4 1 0 1.858755 -3.284625 1.889201 5 1 0 -0.233476 -4.511644 1.643856 6 6 0 -1.464945 -2.804340 1.494101 7 1 0 -2.378032 -3.369540 1.470690 8 1 0 -1.577859 -1.766585 1.741047 9 6 0 -1.258559 -2.397573 -0.678568 10 6 0 -0.061523 -1.716072 -0.666435 11 1 0 -1.280476 -3.438012 -0.938694 12 1 0 -2.180010 -1.868579 -0.835743 13 1 0 -0.088847 -0.643058 -0.591038 14 6 0 1.144893 -2.354001 -0.433357 15 1 0 2.057362 -1.787289 -0.418577 16 1 0 1.257981 -3.388399 -0.695178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384402 0.000000 3 H 1.073062 2.130290 0.000000 4 H 1.074183 2.134210 1.810765 0.000000 5 H 2.115147 1.076020 3.059556 2.437867 0.000000 6 C 2.416287 1.377447 2.704687 3.381384 2.110410 7 H 3.384082 2.130597 3.761632 4.258254 2.435880 8 H 2.704455 2.127200 2.550922 3.759882 3.058131 9 C 3.275063 2.796820 3.542153 4.134967 3.303596 10 C 2.790536 2.949100 2.853204 3.560773 3.630735 11 H 3.532903 2.845591 4.074812 4.227919 2.986379 12 H 4.130720 3.558859 4.231929 5.073671 4.113782 13 H 3.296356 3.630562 2.992290 4.113711 4.470081 14 C 2.202255 2.791153 2.520121 2.601911 3.296989 15 H 2.601360 3.560855 2.654961 2.758134 4.113840 16 H 2.519885 2.853655 3.183690 2.655318 2.992858 6 7 8 9 10 6 C 0.000000 7 H 1.074117 0.000000 8 H 1.072692 1.811860 0.000000 9 C 2.220033 2.610987 2.520841 0.000000 10 C 2.796754 3.559139 2.845663 1.377493 0.000000 11 H 2.520727 2.648481 3.172243 1.072689 2.127217 12 H 2.610583 2.758937 2.648177 1.074063 2.130707 13 H 3.303421 4.113975 2.986317 2.110499 1.076006 14 C 3.275539 4.131310 3.533621 2.416322 1.384456 15 H 4.135140 5.074010 4.228386 3.381623 2.134521 16 H 3.542371 4.232249 4.075226 2.704623 2.130398 11 12 13 14 15 11 H 0.000000 12 H 1.811872 0.000000 13 H 3.058204 2.436133 0.000000 14 C 2.704231 3.384159 2.115255 0.000000 15 H 3.759864 4.258634 2.438283 1.074235 0.000000 16 H 2.550593 3.761568 3.059687 1.072995 1.810821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070583 1.209637 0.253309 2 6 0 1.442485 -0.000837 -0.306165 3 1 0 0.902043 1.276259 1.310957 4 1 0 1.360388 2.130000 -0.218722 5 1 0 1.803968 0.000588 -1.319648 6 6 0 1.081498 -1.206626 0.253407 7 1 0 1.363311 -2.128252 -0.220843 8 1 0 0.897891 -1.274658 1.308077 9 6 0 -1.079883 -1.207935 -0.253523 10 6 0 -1.442297 -0.002679 0.306387 11 1 0 -0.896065 -1.275404 -1.308188 12 1 0 -1.360084 -2.130069 0.220575 13 1 0 -1.803555 -0.001811 1.319936 14 6 0 -1.072582 1.208375 -0.253415 15 1 0 -1.362821 2.128564 0.218809 16 1 0 -0.903901 1.275176 -1.310960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598077 3.6418309 2.3211591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4708451382 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) = -231.614740458 A.U. after 10 cycles Convg = 0.3536D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325159 0.002657342 -0.013971464 2 6 0.000078484 -0.000049712 -0.000092795 3 1 0.000001535 -0.000030856 -0.000005917 4 1 0.000042273 -0.000005110 0.000017645 5 1 -0.000006122 0.000009398 0.000017824 6 6 0.000740066 0.001704862 -0.009130224 7 1 -0.000004382 0.000007489 0.000006521 8 1 0.000045998 0.000002177 -0.000030555 9 6 -0.000920891 -0.001706045 0.009178417 10 6 0.000078976 -0.000021401 -0.000003103 11 1 0.000035819 0.000006128 0.000014695 12 1 -0.000022400 0.000017929 -0.000030599 13 1 0.000000064 -0.000007812 -0.000009551 14 6 -0.001383089 -0.002584397 0.014145291 15 1 -0.000010208 0.000000718 -0.000061754 16 1 -0.000001284 -0.000000712 -0.000044430 ------------------------------------------------------------------- Cartesian Forces: Max 0.014145291 RMS 0.003498684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009122060 RMS 0.001645836 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 9.28D-01 RLast= 8.53D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01309 0.01532 0.02112 0.02287 0.02312 Eigenvalues --- 0.02482 0.02578 0.02712 0.02839 0.02897 Eigenvalues --- 0.03397 0.03545 0.04858 0.08967 0.12795 Eigenvalues --- 0.14460 0.14669 0.14982 0.15392 0.15544 Eigenvalues --- 0.15703 0.15773 0.15931 0.16875 0.18851 Eigenvalues --- 0.21724 0.33142 0.33399 0.33433 0.33674 Eigenvalues --- 0.34997 0.35987 0.36545 0.36598 0.36913 Eigenvalues --- 0.37885 0.43670 0.46325 0.49971 0.55575 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 --- 1000.000001000.00000 RFO step: Lambda=-4.98725857D-07. Quartic linear search produced a step of -0.06705. Iteration 1 RMS(Cart)= 0.00061015 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61614 0.00114 0.00002 -0.00002 -0.00001 2.61613 R2 2.02779 0.00022 0.00001 -0.00012 -0.00011 2.02768 R3 2.02991 0.00130 -0.00001 0.00012 0.00011 2.03002 R4 5.27335 -0.00231 0.00000 0.00030 0.00030 5.27365 R5 4.16166 -0.00912 0.00000 0.00000 0.00000 4.16166 R6 4.76189 -0.00116 -0.00009 0.00076 0.00068 4.76257 R7 2.03338 -0.00001 0.00000 -0.00002 -0.00002 2.03336 R8 2.60300 0.00155 0.00002 0.00009 0.00011 2.60311 R9 5.28522 -0.00128 -0.00006 0.00013 0.00007 5.28529 R10 5.37739 0.00139 0.00005 -0.00083 -0.00077 5.37661 R11 5.39177 0.00097 0.00006 -0.00023 -0.00016 5.39161 R12 4.76234 -0.00099 -0.00003 0.00032 0.00029 4.76263 R13 4.91690 -0.00229 0.00002 0.00027 0.00029 4.91719 R14 2.02979 0.00115 0.00001 -0.00005 -0.00004 2.02975 R15 2.02709 0.00053 0.00000 -0.00002 -0.00002 2.02708 R16 4.19525 -0.00392 0.00000 0.00000 0.00000 4.19525 R17 4.76348 -0.00192 0.00010 -0.00084 -0.00075 4.76274 R18 4.93329 -0.00020 -0.00007 0.00145 0.00137 4.93466 R19 4.93405 -0.00212 -0.00010 0.00063 0.00053 4.93458 R20 4.76370 -0.00038 0.00014 -0.00099 -0.00085 4.76285 R21 5.37752 -0.00153 0.00009 -0.00080 -0.00072 5.37681 R22 2.60308 -0.00038 0.00000 0.00007 0.00007 2.60315 R23 2.02709 0.00058 0.00000 0.00000 0.00000 2.02708 R24 2.02968 0.00014 -0.00001 0.00008 0.00007 2.02975 R25 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R26 2.61624 -0.00036 0.00000 -0.00011 -0.00010 2.61614 R27 2.03001 -0.00001 0.00000 -0.00003 -0.00003 2.02998 R28 2.02767 0.00058 -0.00001 0.00005 0.00004 2.02771 A1 2.08840 -0.00047 -0.00001 0.00003 0.00002 2.08842 A2 2.09335 -0.00072 0.00002 0.00008 0.00011 2.09346 A3 2.00678 0.00042 -0.00001 0.00002 0.00001 2.00679 A4 2.05978 -0.00090 -0.00005 0.00037 0.00032 2.06010 A5 2.13037 0.00181 0.00007 -0.00028 -0.00021 2.13016 A6 2.06216 -0.00066 0.00000 0.00011 0.00011 2.06227 A7 2.09784 -0.00121 0.00000 0.00020 0.00020 2.09804 A8 2.09415 0.00030 0.00005 -0.00047 -0.00042 2.09373 A9 2.00931 -0.00022 -0.00004 0.00031 0.00027 2.00958 A10 2.09412 -0.00106 0.00004 -0.00047 -0.00043 2.09368 A11 2.09803 0.00031 0.00000 0.00010 0.00010 2.09813 A12 2.00942 0.00046 -0.00003 0.00016 0.00013 2.00955 A13 2.06226 0.00085 0.00001 0.00005 0.00006 2.06231 A14 2.13029 -0.00199 0.00007 -0.00016 -0.00010 2.13020 A15 2.05989 0.00096 -0.00003 0.00015 0.00012 2.06001 A16 2.09372 0.00001 -0.00004 -0.00029 -0.00033 2.09339 A17 2.08859 -0.00047 -0.00003 -0.00027 -0.00029 2.08830 A18 2.00690 0.00005 -0.00004 -0.00009 -0.00013 2.00676 D1 -2.92120 0.00049 0.00004 -0.00005 -0.00002 -2.92121 D2 0.48982 -0.00047 -0.00001 -0.00097 -0.00098 0.48884 D3 -0.25581 -0.00122 0.00005 0.00026 0.00032 -0.25549 D4 -3.12798 -0.00218 0.00000 -0.00065 -0.00065 -3.12863 D5 3.11189 0.00193 -0.00005 0.00101 0.00096 3.11285 D6 -0.47384 -0.00101 -0.00004 0.00120 0.00117 -0.47267 D7 0.24007 0.00100 -0.00010 0.00006 -0.00004 0.24003 D8 2.93752 -0.00194 -0.00008 0.00026 0.00017 2.93770 D9 2.93794 -0.00008 -0.00016 -0.00020 -0.00036 2.93758 D10 -0.47284 -0.00065 0.00001 -0.00003 -0.00002 -0.47286 D11 0.23979 0.00054 -0.00019 0.00031 0.00012 0.23991 D12 3.11220 -0.00004 -0.00002 0.00048 0.00046 3.11265 D13 -3.12746 0.00023 -0.00032 -0.00115 -0.00147 -3.12893 D14 0.48872 0.00120 -0.00006 0.00040 0.00034 0.48905 D15 -0.25471 -0.00035 -0.00015 -0.00099 -0.00114 -0.25585 D16 -2.92172 0.00062 0.00012 0.00055 0.00067 -2.92105 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-2.638991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939876 -2.753415 1.723040 2 6 0 -0.262848 -3.438974 1.718490 3 1 0 0.958898 -1.716448 1.998125 4 1 0 1.858922 -3.283977 1.889939 5 1 0 -0.233081 -4.511962 1.643639 6 6 0 -1.464898 -2.804753 1.494070 7 1 0 -2.378038 -3.369839 1.470870 8 1 0 -1.577354 -1.766948 1.740974 9 6 0 -1.258669 -2.397155 -0.678458 10 6 0 -0.061433 -1.715933 -0.666310 11 1 0 -1.280364 -3.437613 -0.938522 12 1 0 -2.180019 -1.868087 -0.836209 13 1 0 -0.088445 -0.642884 -0.591389 14 6 0 1.144689 -2.354225 -0.433027 15 1 0 2.057309 -1.787750 -0.419633 16 1 0 1.257254 -3.388639 -0.695098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384398 0.000000 3 H 1.073003 2.130248 0.000000 4 H 1.074242 2.134320 1.810773 0.000000 5 H 2.115330 1.076007 3.059636 2.438254 0.000000 6 C 2.416195 1.377507 2.704305 3.381441 2.110522 7 H 3.384098 2.130757 3.761228 4.258499 2.436213 8 H 2.703681 2.126995 2.549755 3.759197 3.058046 9 C 3.275318 2.796857 3.541900 4.135515 3.303994 10 C 2.790695 2.949018 2.853118 3.561030 3.630854 11 H 3.532918 2.845181 4.074383 4.228346 2.986400 12 H 4.131259 3.559455 4.231931 5.074413 4.114643 13 H 3.296720 3.630989 2.992498 4.113952 4.470574 14 C 2.202255 2.790496 2.520273 2.602065 3.296456 15 H 2.602347 3.561072 2.656528 2.759017 4.113916 16 H 2.520244 2.852832 3.184131 2.656196 2.992097 6 7 8 9 10 6 C 0.000000 7 H 1.074097 0.000000 8 H 1.072683 1.811990 0.000000 9 C 2.220033 2.611267 2.520391 0.000000 10 C 2.796870 3.559438 2.845283 1.377528 0.000000 11 H 2.520331 2.648519 3.171597 1.072687 2.126988 12 H 2.611310 2.759907 2.648642 1.074097 2.130827 13 H 3.304155 4.114782 2.986685 2.110562 1.076000 14 C 3.275153 4.131090 3.532803 2.416238 1.384402 15 H 4.135516 5.074377 4.228408 3.381430 2.134262 16 H 3.541679 4.231681 4.074228 2.704290 2.130190 11 12 13 14 15 11 H 0.000000 12 H 1.811977 0.000000 13 H 3.058052 2.436337 0.000000 14 C 2.703727 3.384164 2.115274 0.000000 15 H 3.759170 4.258513 2.438130 1.074220 0.000000 16 H 2.549738 3.761228 3.059548 1.073017 1.810750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071771 1.208722 -0.253731 2 6 0 -1.442288 -0.001858 0.306421 3 1 0 -0.903142 1.274918 -1.311331 4 1 0 -1.362479 2.129127 0.217798 5 1 0 -1.803964 -0.000596 1.319820 6 6 0 -1.080539 -1.207457 -0.253217 7 1 0 -1.361813 -2.129370 0.220751 8 1 0 -0.896644 -1.274826 -1.307869 9 6 0 1.080969 -1.207157 0.253169 10 6 0 1.442362 -0.001378 -0.306363 11 1 0 0.897022 -1.274611 1.307812 12 1 0 1.362547 -2.128989 -0.220778 13 1 0 1.804224 0.000108 -1.319689 14 6 0 1.071228 1.209061 0.253694 15 1 0 1.361957 2.129523 -0.217660 16 1 0 0.902533 1.275118 1.311306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601295 3.6417311 2.3212441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4724165364 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) = -231.614740645 A.U. after 14 cycles Convg = 0.6831D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376552 0.002563145 -0.014065614 2 6 -0.000029995 -0.000001633 0.000020251 3 1 -0.000000167 0.000005280 0.000008158 4 1 0.000000164 0.000011431 0.000001759 5 1 0.000013586 0.000010499 0.000002891 6 6 0.000847751 0.001726797 -0.009133999 7 1 -0.000007841 0.000005610 -0.000012175 8 1 -0.000001248 -0.000005386 -0.000002670 9 6 -0.000861455 -0.001735477 0.009133239 10 6 -0.000042064 0.000008360 -0.000002720 11 1 -0.000003555 0.000007066 0.000004122 12 1 -0.000003845 0.000001082 0.000007635 13 1 0.000003513 -0.000003551 0.000000643 14 6 -0.001317916 -0.002588806 0.014015055 15 1 0.000018600 -0.000004422 0.000020435 16 1 0.000007920 0.000000006 0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.014065614 RMS 0.003492469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009091503 RMS 0.001639262 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 7.09D-01 RLast= 3.80D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01276 0.01420 0.02147 0.02302 0.02340 Eigenvalues --- 0.02495 0.02538 0.02702 0.02835 0.02908 Eigenvalues --- 0.03528 0.04127 0.05125 0.09040 0.12514 Eigenvalues --- 0.14567 0.14805 0.15072 0.15384 0.15598 Eigenvalues --- 0.15728 0.15842 0.16239 0.16833 0.18789 Eigenvalues --- 0.21926 0.33210 0.33369 0.33433 0.33660 Eigenvalues --- 0.35167 0.36142 0.36554 0.36588 0.37003 Eigenvalues --- 0.37864 0.43573 0.46391 0.49418 0.56807 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 --- 1000.000001000.00000 RFO step: Lambda=-3.77884168D-08. Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00035685 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 0.00114 0.00000 0.00005 0.00005 2.61618 R2 2.02768 0.00027 0.00002 -0.00001 0.00001 2.02770 R3 2.03002 0.00126 -0.00002 0.00001 -0.00001 2.03001 R4 5.27365 -0.00231 -0.00007 0.00013 0.00006 5.27371 R5 4.16166 -0.00909 0.00000 0.00000 0.00000 4.16166 R6 4.76257 -0.00118 -0.00015 0.00008 -0.00007 4.76250 R7 2.03336 -0.00001 0.00001 -0.00003 -0.00002 2.03333 R8 2.60311 0.00148 -0.00003 0.00009 0.00006 2.60317 R9 5.28529 -0.00130 -0.00002 -0.00008 -0.00010 5.28519 R10 5.37661 0.00140 0.00017 -0.00034 -0.00016 5.37645 R11 5.39161 0.00097 0.00004 0.00011 0.00014 5.39176 R12 4.76263 -0.00102 -0.00006 -0.00025 -0.00032 4.76231 R13 4.91719 -0.00230 -0.00006 0.00022 0.00016 4.91735 R14 2.02975 0.00115 0.00001 0.00001 0.00002 2.02977 R15 2.02708 0.00052 0.00000 -0.00002 -0.00001 2.02706 R16 4.19525 -0.00390 0.00000 0.00000 0.00000 4.19525 R17 4.76274 -0.00188 0.00017 0.00008 0.00024 4.76298 R18 4.93466 -0.00025 -0.00031 0.00000 -0.00030 4.93436 R19 4.93458 -0.00212 -0.00012 -0.00010 -0.00021 4.93437 R20 4.76285 -0.00035 0.00019 -0.00015 0.00003 4.76288 R21 5.37681 -0.00153 0.00016 -0.00063 -0.00047 5.37634 R22 2.60315 -0.00039 -0.00001 0.00002 0.00000 2.60316 R23 2.02708 0.00056 0.00000 -0.00003 -0.00003 2.02706 R24 2.02975 0.00014 -0.00001 0.00003 0.00002 2.02977 R25 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R26 2.61614 -0.00027 0.00002 0.00001 0.00003 2.61617 R27 2.02998 0.00001 0.00001 0.00002 0.00003 2.03001 R28 2.02771 0.00058 -0.00001 0.00001 0.00000 2.02771 A1 2.08842 -0.00048 0.00000 -0.00009 -0.00010 2.08832 A2 2.09346 -0.00073 -0.00002 0.00010 0.00007 2.09353 A3 2.00679 0.00043 0.00000 -0.00006 -0.00006 2.00673 A4 2.06010 -0.00093 -0.00007 -0.00004 -0.00011 2.05999 A5 2.13016 0.00182 0.00005 0.00002 0.00007 2.13023 A6 2.06227 -0.00065 -0.00002 0.00005 0.00002 2.06229 A7 2.09804 -0.00123 -0.00005 0.00013 0.00009 2.09813 A8 2.09373 0.00036 0.00009 -0.00009 0.00000 2.09374 A9 2.00958 -0.00025 -0.00006 0.00004 -0.00002 2.00957 A10 2.09368 -0.00100 0.00010 -0.00005 0.00004 2.09373 A11 2.09813 0.00029 -0.00002 0.00002 0.00000 2.09812 A12 2.00955 0.00044 -0.00003 0.00004 0.00001 2.00956 A13 2.06231 0.00084 -0.00001 -0.00001 -0.00002 2.06229 A14 2.13020 -0.00197 0.00002 0.00002 0.00004 2.13023 A15 2.06001 0.00095 -0.00003 -0.00001 -0.00004 2.05997 A16 2.09339 0.00006 0.00007 0.00006 0.00013 2.09352 A17 2.08830 -0.00045 0.00006 -0.00003 0.00003 2.08833 A18 2.00676 0.00002 0.00003 -0.00005 -0.00002 2.00674 D1 -2.92121 0.00050 0.00000 0.00022 0.00023 -2.92099 D2 0.48884 -0.00042 0.00022 0.00009 0.00031 0.48915 D3 -0.25549 -0.00124 -0.00007 0.00008 0.00001 -0.25548 D4 -3.12863 -0.00216 0.00014 -0.00005 0.00010 -3.12853 D5 3.11285 0.00188 -0.00021 -0.00002 -0.00023 3.11261 D6 -0.47267 -0.00105 -0.00026 0.00021 -0.00005 -0.47272 D7 0.24003 0.00100 0.00001 -0.00013 -0.00012 0.23991 D8 2.93770 -0.00193 -0.00004 0.00010 0.00006 2.93776 D9 2.93758 -0.00004 0.00008 0.00016 0.00024 2.93782 D10 -0.47286 -0.00063 0.00001 0.00015 0.00016 -0.47271 D11 0.23991 0.00054 -0.00003 0.00014 0.00011 0.24002 D12 3.11265 -0.00005 -0.00010 0.00013 0.00003 3.11268 D13 -3.12893 0.00031 0.00033 0.00015 0.00048 -3.12846 D14 0.48905 0.00119 -0.00008 0.00022 0.00015 0.48920 D15 -0.25585 -0.00029 0.00025 0.00014 0.00039 -0.25546 D16 -2.92105 0.00059 -0.00015 0.00021 0.00006 -2.92099 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.929556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 -DE/DX = 0.0011 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0013 ! ! R4 R(1,10) 2.7907 -DE/DX = -0.0023 ! ! R5 R(1,14) 2.2023 -DE/DX = -0.0091 ! ! R6 R(1,16) 2.5202 -DE/DX = -0.0012 ! ! R7 R(2,5) 1.076 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3775 -DE/DX = 0.0015 ! ! R9 R(2,9) 2.7969 -DE/DX = -0.0013 ! ! R10 R(2,11) 2.8452 -DE/DX = 0.0014 ! ! R11 R(3,10) 2.8531 -DE/DX = 0.001 ! ! R12 R(3,14) 2.5203 -DE/DX = -0.001 ! ! R13 R(4,14) 2.6021 -DE/DX = -0.0023 ! ! R14 R(6,7) 1.0741 -DE/DX = 0.0012 ! ! R15 R(6,8) 1.0727 -DE/DX = 0.0005 ! ! R16 R(6,9) 2.22 -DE/DX = -0.0039 ! ! R17 R(6,11) 2.5203 -DE/DX = -0.0019 ! ! R18 R(6,12) 2.6113 -DE/DX = -0.0002 ! ! R19 R(7,9) 2.6113 -DE/DX = -0.0021 ! ! R20 R(8,9) 2.5204 -DE/DX = -0.0004 ! ! R21 R(8,10) 2.8453 -DE/DX = -0.0015 ! ! R22 R(9,10) 1.3775 -DE/DX = -0.0004 ! ! R23 R(9,11) 1.0727 -DE/DX = 0.0006 ! ! R24 R(9,12) 1.0741 -DE/DX = 0.0001 ! ! R25 R(10,13) 1.076 -DE/DX = 0.0 ! ! R26 R(10,14) 1.3844 -DE/DX = -0.0003 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R28 R(14,16) 1.073 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 119.6577 -DE/DX = -0.0005 ! ! A2 A(2,1,4) 119.9464 -DE/DX = -0.0007 ! ! A3 A(3,1,4) 114.9806 -DE/DX = 0.0004 ! ! A4 A(1,2,5) 118.0349 -DE/DX = -0.0009 ! ! A5 A(1,2,6) 122.0494 -DE/DX = 0.0018 ! ! A6 A(5,2,6) 118.1595 -DE/DX = -0.0007 ! ! A7 A(2,6,7) 120.209 -DE/DX = -0.0012 ! ! A8 A(2,6,8) 119.9621 -DE/DX = 0.0004 ! ! A9 A(7,6,8) 115.1407 -DE/DX = -0.0003 ! ! A10 A(10,9,11) 119.9592 -DE/DX = -0.001 ! ! A11 A(10,9,12) 120.2138 -DE/DX = 0.0003 ! ! A12 A(11,9,12) 115.1389 -DE/DX = 0.0004 ! ! A13 A(9,10,13) 118.1619 -DE/DX = 0.0008 ! ! A14 A(9,10,14) 122.0512 -DE/DX = -0.002 ! ! A15 A(13,10,14) 118.03 -DE/DX = 0.001 ! ! A16 A(10,14,15) 119.9423 -DE/DX = 0.0001 ! ! A17 A(10,14,16) 119.6508 -DE/DX = -0.0005 ! ! A18 A(15,14,16) 114.979 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -167.3732 -DE/DX = 0.0005 ! ! D2 D(3,1,2,6) 28.0084 -DE/DX = -0.0004 ! ! D3 D(4,1,2,5) -14.6387 -DE/DX = -0.0012 ! ! D4 D(4,1,2,6) -179.2571 -DE/DX = -0.0022 ! ! D5 D(1,2,6,7) 178.3529 -DE/DX = 0.0019 ! ! D6 D(1,2,6,8) -27.0822 -DE/DX = -0.0011 ! ! D7 D(5,2,6,7) 13.7528 -DE/DX = 0.001 ! ! D8 D(5,2,6,8) 168.3176 -DE/DX = -0.0019 ! ! D9 D(11,9,10,13) 168.311 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) -27.093 -DE/DX = -0.0006 ! ! D11 D(12,9,10,13) 13.7459 -DE/DX = 0.0005 ! ! D12 D(12,9,10,14) 178.3419 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -179.2747 -DE/DX = 0.0003 ! ! D14 D(9,10,14,16) 28.0207 -DE/DX = 0.0012 ! ! D15 D(13,10,14,15) -14.6593 -DE/DX = -0.0003 ! ! D16 D(13,10,14,16) -167.3639 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939876 -2.753415 1.723040 2 6 0 -0.262848 -3.438974 1.718490 3 1 0 0.958898 -1.716448 1.998125 4 1 0 1.858922 -3.283977 1.889939 5 1 0 -0.233081 -4.511962 1.643639 6 6 0 -1.464898 -2.804753 1.494070 7 1 0 -2.378038 -3.369839 1.470870 8 1 0 -1.577354 -1.766948 1.740974 9 6 0 -1.258669 -2.397155 -0.678458 10 6 0 -0.061433 -1.715933 -0.666310 11 1 0 -1.280364 -3.437613 -0.938522 12 1 0 -2.180019 -1.868087 -0.836209 13 1 0 -0.088445 -0.642884 -0.591389 14 6 0 1.144689 -2.354225 -0.433027 15 1 0 2.057309 -1.787750 -0.419633 16 1 0 1.257254 -3.388639 -0.695098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384398 0.000000 3 H 1.073003 2.130248 0.000000 4 H 1.074242 2.134320 1.810773 0.000000 5 H 2.115330 1.076007 3.059636 2.438254 0.000000 6 C 2.416195 1.377507 2.704305 3.381441 2.110522 7 H 3.384098 2.130757 3.761228 4.258499 2.436213 8 H 2.703681 2.126995 2.549755 3.759197 3.058046 9 C 3.275318 2.796857 3.541900 4.135515 3.303994 10 C 2.790695 2.949018 2.853118 3.561030 3.630854 11 H 3.532918 2.845181 4.074383 4.228346 2.986400 12 H 4.131259 3.559455 4.231931 5.074413 4.114643 13 H 3.296720 3.630989 2.992498 4.113952 4.470574 14 C 2.202255 2.790496 2.520273 2.602065 3.296456 15 H 2.602347 3.561072 2.656528 2.759017 4.113916 16 H 2.520244 2.852832 3.184131 2.656196 2.992097 6 7 8 9 10 6 C 0.000000 7 H 1.074097 0.000000 8 H 1.072683 1.811990 0.000000 9 C 2.220033 2.611267 2.520391 0.000000 10 C 2.796870 3.559438 2.845283 1.377528 0.000000 11 H 2.520331 2.648519 3.171597 1.072687 2.126988 12 H 2.611310 2.759907 2.648642 1.074097 2.130827 13 H 3.304155 4.114782 2.986685 2.110562 1.076000 14 C 3.275153 4.131090 3.532803 2.416238 1.384402 15 H 4.135516 5.074377 4.228408 3.381430 2.134262 16 H 3.541679 4.231681 4.074228 2.704290 2.130190 11 12 13 14 15 11 H 0.000000 12 H 1.811977 0.000000 13 H 3.058052 2.436337 0.000000 14 C 2.703727 3.384164 2.115274 0.000000 15 H 3.759170 4.258513 2.438130 1.074220 0.000000 16 H 2.549738 3.761228 3.059548 1.073017 1.810750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071771 1.208722 -0.253731 2 6 0 -1.442288 -0.001858 0.306421 3 1 0 -0.903142 1.274918 -1.311331 4 1 0 -1.362479 2.129127 0.217798 5 1 0 -1.803964 -0.000596 1.319820 6 6 0 -1.080539 -1.207457 -0.253217 7 1 0 -1.361813 -2.129370 0.220751 8 1 0 -0.896644 -1.274826 -1.307869 9 6 0 1.080969 -1.207157 0.253169 10 6 0 1.442362 -0.001378 -0.306363 11 1 0 0.897022 -1.274611 1.307812 12 1 0 1.362547 -2.128989 -0.220778 13 1 0 1.804224 0.000108 -1.319689 14 6 0 1.071228 1.209061 0.253694 15 1 0 1.361957 2.129523 -0.217660 16 1 0 0.902533 1.275118 1.311306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601295 3.6417311 2.3212441 ********************************************************************** 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 -- -11.17096 -11.17020 -11.16942 -11.16876 -11.15308 Alpha occ. eigenvalues -- -11.15306 -1.08901 -1.03986 -0.93929 -0.87986 Alpha occ. eigenvalues -- -0.75779 -0.74719 -0.65306 -0.63723 -0.60318 Alpha occ. eigenvalues -- -0.57921 -0.52964 -0.51296 -0.50399 -0.49580 Alpha occ. eigenvalues -- -0.47949 -0.30400 -0.29865 Alpha virt. eigenvalues -- 0.15548 0.17031 0.28189 0.28802 0.31341 Alpha virt. eigenvalues -- 0.31862 0.32711 0.32976 0.37688 0.38187 Alpha virt. eigenvalues -- 0.38744 0.38758 0.41737 0.53989 0.53996 Alpha virt. eigenvalues -- 0.58287 0.58697 0.87462 0.88064 0.88571 Alpha virt. eigenvalues -- 0.93188 0.98256 0.99770 1.06095 1.07128 Alpha virt. eigenvalues -- 1.07218 1.08273 1.11507 1.13306 1.18157 Alpha virt. eigenvalues -- 1.24156 1.30052 1.30373 1.31637 1.33922 Alpha virt. eigenvalues -- 1.34763 1.38096 1.40375 1.41025 1.43294 Alpha virt. eigenvalues -- 1.46199 1.51192 1.60738 1.64612 1.65790 Alpha virt. eigenvalues -- 1.75729 1.85913 1.97079 2.22978 2.26032 Alpha virt. eigenvalues -- 2.65535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300707 0.435573 0.396667 0.389531 -0.040657 -0.105654 2 C 0.435573 5.271361 -0.051668 -0.046030 0.405787 0.447048 3 H 0.396667 -0.051668 0.470148 -0.023631 0.002184 0.000631 4 H 0.389531 -0.046030 -0.023631 0.471394 -0.002124 0.003061 5 H -0.040657 0.405787 0.002184 -0.002124 0.463923 -0.040968 6 C -0.105654 0.447048 0.000631 0.003061 -0.040968 5.300918 7 H 0.003034 -0.046373 -0.000015 -0.000058 -0.002129 0.390091 8 H 0.000544 -0.051822 0.001810 -0.000015 0.002196 0.397555 9 C -0.016680 -0.034712 0.000316 0.000122 0.000107 0.088358 10 C -0.035866 -0.037647 -0.003530 0.000500 0.000026 -0.034710 11 H 0.000310 -0.003683 0.000002 -0.000005 0.000261 -0.011154 12 H 0.000117 0.000477 -0.000005 0.000000 -0.000007 -0.005953 13 H 0.000150 0.000026 0.000256 -0.000007 0.000003 0.000107 14 C 0.104396 -0.035889 -0.011655 -0.006774 0.000150 -0.016684 15 H -0.006770 0.000500 -0.000222 -0.000030 -0.000007 0.000122 16 H -0.011661 -0.003534 0.000506 -0.000222 0.000256 0.000316 7 8 9 10 11 12 1 C 0.003034 0.000544 -0.016680 -0.035866 0.000310 0.000117 2 C -0.046373 -0.051822 -0.034712 -0.037647 -0.003683 0.000477 3 H -0.000015 0.001810 0.000316 -0.003530 0.000002 -0.000005 4 H -0.000058 -0.000015 0.000122 0.000500 -0.000005 0.000000 5 H -0.002129 0.002196 0.000107 0.000026 0.000261 -0.000007 6 C 0.390091 0.397555 0.088358 -0.034710 -0.011154 -0.005953 7 H 0.470401 -0.023545 -0.005957 0.000477 -0.000239 -0.000048 8 H -0.023545 0.468750 -0.011150 -0.003681 0.000500 -0.000238 9 C -0.005957 -0.011150 5.300907 0.447059 0.397553 0.390087 10 C 0.000477 -0.003681 0.447059 5.271333 -0.051826 -0.046362 11 H -0.000239 0.000500 0.397553 -0.051826 0.468768 -0.023548 12 H -0.000048 -0.000238 0.390087 -0.046362 -0.023548 0.470394 13 H -0.000007 0.000261 -0.040965 0.405784 0.002196 -0.002128 14 C 0.000117 0.000311 -0.105641 0.435566 0.000543 0.003033 15 H 0.000000 -0.000005 0.003061 -0.046033 -0.000015 -0.000058 16 H -0.000005 0.000002 0.000631 -0.051681 0.001811 -0.000015 13 14 15 16 1 C 0.000150 0.104396 -0.006770 -0.011661 2 C 0.000026 -0.035889 0.000500 -0.003534 3 H 0.000256 -0.011655 -0.000222 0.000506 4 H -0.000007 -0.006774 -0.000030 -0.000222 5 H 0.000003 0.000150 -0.000007 0.000256 6 C 0.000107 -0.016684 0.000122 0.000316 7 H -0.000007 0.000117 0.000000 -0.000005 8 H 0.000261 0.000311 -0.000005 0.000002 9 C -0.040965 -0.105641 0.003061 0.000631 10 C 0.405784 0.435566 -0.046033 -0.051681 11 H 0.002196 0.000543 -0.000015 0.001811 12 H -0.002128 0.003033 -0.000058 -0.000015 13 H 0.463945 -0.040670 -0.002125 0.002186 14 C -0.040670 5.300747 0.389537 0.396665 15 H -0.002125 0.389537 0.471408 -0.023635 16 H 0.002186 0.396665 -0.023635 0.470196 Mulliken atomic charges: 1 1 C -0.413741 2 C -0.249414 3 H 0.218206 4 H 0.214287 5 H 0.210999 6 C -0.413084 7 H 0.214255 8 H 0.218528 9 C -0.413097 10 C -0.249409 11 H 0.218524 12 H 0.214255 13 H 0.210989 14 C -0.413753 15 H 0.214271 16 H 0.218184 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018751 2 C -0.038416 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.019699 7 H 0.000000 8 H 0.000000 9 C 0.019683 10 C -0.038420 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.018702 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 596.3006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0013 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9473 YY= -35.6235 ZZ= -36.5944 XY= -0.0012 XZ= -1.9007 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2256 YY= 3.0982 ZZ= 2.1274 XY= -0.0012 XZ= -1.9007 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.1527 ZZZ= 0.0000 XYY= 0.0006 XXY= 0.1624 XXZ= -0.0012 XZZ= -0.0011 YZZ= -0.0139 YYZ= 0.0001 XYZ= 0.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3856 YYYY= -307.7526 ZZZZ= -87.1223 XXXY= -0.0076 XXXZ= -13.6045 YYYX= -0.0025 YYYZ= -0.0013 ZZZX= -2.5942 ZZZY= -0.0013 XXYY= -116.7300 XXZZ= -79.1023 YYZZ= -68.7593 XXYZ= -0.0015 YYXZ= -4.1376 ZZXY= -0.0004 N-N= 2.274724165364D+02 E-N=-9.932132115537D+02 KE= 2.311102748765D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.93987609 53,-2.753414961,1.7230396233|C,-0.2628475778,-3.4389743894,1.718489938 8|H,0.9588976776,-1.7164475107,1.9981245597|H,1.8589215553,-3.28397749 87,1.889938954|H,-0.2330811181,-4.5119616716,1.6436392161|C,-1.4648977 943,-2.804753271,1.4940697794|H,-2.3780376276,-3.3698387269,1.47087025 74|H,-1.5773544624,-1.7669476698,1.7409739558|C,-1.2586685008,-2.39715 47584,-0.6784581256|C,-0.0614329297,-1.7159328338,-0.6663095003|H,-1.2 803642929,-3.4376129898,-0.9385224151|H,-2.1800187307,-1.8680865272,-0 .8362089743|H,-0.0884447021,-0.6428838643,-0.5913888061|C,1.1446893149 ,-2.3542246713,-0.4330274371|H,2.0573088318,-1.7877498078,-0.419632811 6|H,1.2572542615,-3.3886388484,-0.6950982141||Version=IA32W-G03RevE.01 |State=1-A|HF=-231.6147406|RMSD=6.831e-009|RMSF=3.492e-003|Thermal=0.| Dipole=-0.0005156,-0.0000226,-0.0000195|PG=C01 [X(C6H10)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 20:51:23 2011.