Entering Link 1 = C:\G03W\l1.exe PID= 3144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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, 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-G03RevC.01 3-Apr-2004 28-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Google Drive\Year 3\Labs\Computational\Computa tional Lab\Optimising Reactants and Products2\Hartree-Fock\Gauche\Gauche3\react_ guache3_HF321G_opt.chk Default route: MaxDisk=2000MB ---------------------------------------- # opt hf/3-21g geom=connectivity gfprint ---------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=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(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 -1.41265 1.42751 0.06483 H -0.46064 1.06841 -0.26625 H -2.02818 0.59882 0.34641 C -1.2174 2.35715 1.27695 H -0.74525 1.81527 2.06964 H -2.16941 2.71626 1.60804 C -2.09219 2.20741 -1.07604 H -1.92988 3.26038 -1.17507 C -0.33149 3.54985 0.87169 H 0.40921 3.4312 0.10868 C -2.89576 1.56009 -1.95458 H -3.3679 2.10196 -2.74726 H -3.05806 0.50711 -1.85554 C -0.49002 4.7497 1.48144 H -1.23072 4.86835 2.24446 H 0.12551 5.57839 1.19986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 179.9998 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -0.0001 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -0.0002 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 179.9999 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412653 1.427510 0.064832 2 1 0 -0.460641 1.068406 -0.266254 3 1 0 -2.028185 0.598816 0.346411 4 6 0 -1.217396 2.357152 1.276954 5 1 0 -0.745250 1.815275 2.069637 6 1 0 -2.169408 2.716256 1.608039 7 6 0 -2.092191 2.207408 -1.076040 8 1 0 -1.929881 3.260379 -1.175074 9 6 0 -0.331491 3.549852 0.871689 10 1 0 0.409208 3.431204 0.108677 11 6 0 -2.895755 1.560086 -1.954576 12 1 0 -3.367904 2.101964 -2.747258 13 1 0 -3.058063 0.507115 -1.855543 14 6 0 -0.490021 4.749700 1.481444 15 1 0 -1.230719 4.868347 2.244457 16 1 0 0.125508 5.578395 1.199861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.545589 3.744306 2.272510 2.790944 11 C 2.509019 3.003658 2.640315 3.727598 4.569911 12 H 3.490808 3.959268 3.691218 4.569910 5.492083 13 H 2.691159 3.096367 2.432625 4.077159 4.739981 14 C 3.727598 4.075197 4.569911 2.509019 3.003658 15 H 4.077159 4.619117 4.739982 2.691159 3.096367 16 H 4.569910 4.778395 5.492083 3.490808 3.959268 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 2.948875 2.613022 0.000000 10 H 3.067328 3.026256 2.673674 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.303765 4.322138 12 H 4.558767 2.105120 2.425200 4.940947 4.918314 13 H 4.203143 2.105120 3.052261 4.912254 4.942714 14 C 2.640315 3.946000 3.368733 1.355200 2.105120 15 H 2.432625 4.341478 3.842861 2.105120 3.052261 16 H 3.691218 4.632652 3.903606 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.759742 5.977445 0.000000 15 H 5.599001 6.094067 6.258557 1.070000 0.000000 16 H 5.935091 6.314210 6.722239 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.745134 0.919490 0.228780 2 1 0 -0.730205 1.165111 1.270100 3 1 0 -1.335756 1.638920 -0.298938 4 6 0 0.692824 0.932272 -0.322322 5 1 0 1.116232 1.906204 -0.191628 6 1 0 0.677895 0.686651 -1.363642 7 6 0 -1.354526 -0.482245 0.040679 8 1 0 -0.723152 -1.346037 0.052129 9 6 0 1.542877 -0.103170 0.437197 10 1 0 1.316252 -0.337335 1.456368 11 6 0 -2.690451 -0.621743 -0.139352 12 1 0 -3.113859 -1.595675 -0.270049 13 1 0 -3.321824 0.242049 -0.150800 14 6 0 2.577954 -0.717780 -0.185248 15 1 0 2.804581 -0.483613 -1.204417 16 1 0 3.168573 -1.437213 0.342469 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949553 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -1.408099719357 1.737583398142 0.432331676671 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -1.408099719357 1.737583398142 0.432331676671 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.408099719357 1.737583398142 0.432331676671 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -1.379888062811 2.201739827109 2.400141393116 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -1.379888062811 2.201739827109 2.400141393116 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -2.524212388735 3.097110001005 -0.564910570854 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -2.524212388735 3.097110001005 -0.564910570854 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 1.309247180384 1.761737978462 -0.609099931747 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 1.309247180384 1.761737978462 -0.609099931747 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 1.309247180384 1.761737978462 -0.609099931747 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 2.109372919646 3.602203721138 -0.362124564618 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 2.109372919646 3.602203721138 -0.362124564618 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 1.281035536289 1.297581560646 -2.576909657008 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 1.281035536289 1.297581560646 -2.576909657008 0.1831915800D+00 0.1000000000D+01 Atom C7 Shell 15 S 3 bf 27 - 27 -2.559682551356 -0.911311209465 0.076871784349 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C7 Shell 16 SP 2 bf 28 - 31 -2.559682551356 -0.911311209465 0.076871784349 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C7 Shell 17 SP 1 bf 32 - 35 -2.559682551356 -0.911311209465 0.076871784349 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 -1.366559901040 -2.543641547959 0.098509020090 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 -1.366559901040 -2.543641547959 0.098509020090 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 2.915614945762 -0.194963844242 0.826183303383 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 2.915614945762 -0.194963844242 0.826183303383 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 2.915614945762 -0.194963844242 0.826183303383 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 2.487355373694 -0.637471419209 2.752135789107 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 2.487355373694 -0.637471419209 2.752135789107 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 -5.084215439320 -1.174923455182 -0.263337370963 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 -5.084215439320 -1.174923455182 -0.263337370963 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 -5.084215439320 -1.174923455182 -0.263337370963 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 28 S 2 bf 58 - 58 -5.884340519027 -3.015388789154 -0.510317891645 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 29 S 1 bf 59 - 59 -5.884340519027 -3.015388789154 -0.510317891645 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 -6.277338515875 0.457406614272 -0.284971215156 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 -6.277338515875 0.457406614272 -0.284971215156 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 4.871627321774 -1.356407013383 -0.350067248839 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 4.871627321774 -1.356407013383 -0.350067248839 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 4.871627321774 -1.356407013383 -0.350067248839 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 5.299889204704 -0.913896690012 -2.276018584674 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 5.299889204704 -0.913896690012 -2.276018584674 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 5.987735925835 -2.715938403832 0.647173004515 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 5.987735925835 -2.715938403832 0.647173004515 0.1831915800D+00 0.1000000000D+01 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 215.8553167865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.680690651 A.U. after 12 cycles Convg = 0.3016D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448924 0.384550 0.395193 0.248611 -0.042987 -0.042144 2 H 0.384550 0.502964 -0.021844 -0.046765 -0.001435 0.003274 3 H 0.395193 -0.021844 0.480606 -0.039105 -0.001541 -0.001289 4 C 0.248611 -0.046765 -0.039105 5.446335 0.387249 0.389456 5 H -0.042987 -0.001435 -0.001541 0.387249 0.490427 -0.021378 6 H -0.042144 0.003274 -0.001289 0.389456 -0.021378 0.484241 7 C 0.270990 -0.048435 -0.045176 -0.089802 0.004117 -0.000067 8 H -0.031507 0.001099 0.001549 -0.004335 0.000094 0.000496 9 C -0.088569 -0.002003 0.003823 0.272556 -0.046075 -0.046859 10 H -0.002099 0.001851 0.000029 -0.032774 0.001007 0.001736 11 C -0.084349 -0.001252 -0.000328 0.002707 -0.000049 0.000188 12 H 0.002630 -0.000062 0.000062 -0.000074 0.000000 -0.000003 13 H -0.001385 0.000284 0.001607 0.000004 0.000000 0.000009 14 C 0.002681 0.000031 -0.000063 -0.084069 -0.001143 -0.000018 15 H 0.000019 0.000002 0.000001 -0.001363 0.000254 0.001619 16 H -0.000076 0.000001 0.000001 0.002611 -0.000058 0.000058 7 8 9 10 11 12 1 C 0.270990 -0.031507 -0.088569 -0.002099 -0.084349 0.002630 2 H -0.048435 0.001099 -0.002003 0.001851 -0.001252 -0.000062 3 H -0.045176 0.001549 0.003823 0.000029 -0.000328 0.000062 4 C -0.089802 -0.004335 0.272556 -0.032774 0.002707 -0.000074 5 H 0.004117 0.000094 -0.046075 0.001007 -0.000049 0.000000 6 H -0.000067 0.000496 -0.046859 0.001736 0.000188 -0.000003 7 C 5.311986 0.394423 -0.005981 0.000127 0.538754 -0.051284 8 H 0.394423 0.428356 0.004838 0.000157 -0.036862 -0.001150 9 C -0.005981 0.004838 5.307826 0.397992 0.000104 0.000000 10 H 0.000127 0.000157 0.397992 0.443255 -0.000025 0.000000 11 C 0.538754 -0.036862 0.000104 -0.000025 5.212627 0.394393 12 H -0.051284 -0.001150 0.000000 0.000000 0.394393 0.465251 13 H -0.054627 0.001878 -0.000002 0.000000 0.400392 -0.019057 14 C -0.000387 0.000844 0.537397 -0.038507 0.000012 0.000000 15 H -0.000002 0.000012 -0.054026 0.001957 0.000000 0.000000 16 H -0.000002 0.000027 -0.051294 -0.001271 0.000000 0.000000 13 14 15 16 1 C -0.001385 0.002681 0.000019 -0.000076 2 H 0.000284 0.000031 0.000002 0.000001 3 H 0.001607 -0.000063 0.000001 0.000001 4 C 0.000004 -0.084069 -0.001363 0.002611 5 H 0.000000 -0.001143 0.000254 -0.000058 6 H 0.000009 -0.000018 0.001619 0.000058 7 C -0.054627 -0.000387 -0.000002 -0.000002 8 H 0.001878 0.000844 0.000012 0.000027 9 C -0.000002 0.537397 -0.054026 -0.051294 10 H 0.000000 -0.038507 0.001957 -0.001271 11 C 0.400392 0.000012 0.000000 0.000000 12 H -0.019057 0.000000 0.000000 0.000000 13 H 0.465645 0.000000 0.000000 0.000000 14 C 0.000000 5.214323 0.400032 0.393950 15 H 0.000000 0.400032 0.461016 -0.018763 16 H 0.000000 0.393950 -0.018763 0.464194 Mulliken atomic charges: 1 1 C -0.460480 2 H 0.227743 3 H 0.226477 4 C -0.451244 5 H 0.231518 6 H 0.230682 7 C -0.224634 8 H 0.240081 9 C -0.229727 10 H 0.226565 11 C -0.426312 12 H 0.209293 13 H 0.205252 14 C -0.425081 15 H 0.209243 16 H 0.210623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006260 2 H 0.000000 3 H 0.000000 4 C 0.010957 5 H 0.000000 6 H 0.000000 7 C 0.015448 8 H 0.000000 9 C -0.003161 10 H 0.000000 11 C -0.011767 12 H 0.000000 13 H 0.000000 14 C -0.005215 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0787 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2917 YYYY= -187.2897 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5538 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5270 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553167865D+02 E-N=-9.698064478015D+02 KE= 2.311302372087D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011429864 0.027598932 -0.004894272 2 1 0.009958862 -0.004835358 -0.002428753 3 1 -0.004046468 -0.009140639 -0.000562751 4 6 0.020040941 0.005853418 -0.022294882 5 1 0.004189207 -0.005122503 0.009406575 6 1 -0.007127036 0.003196378 0.004811134 7 6 -0.028806002 -0.046107964 -0.026146276 8 1 0.003003047 0.001565962 0.002863217 9 6 -0.021712973 0.039434781 0.040508991 10 1 0.001983583 -0.004555189 -0.001576338 11 6 0.030277536 0.032152036 0.031687344 12 1 -0.002950313 -0.003419797 -0.003445065 13 1 -0.003733440 -0.002078390 -0.003532341 14 6 0.011858358 -0.044074199 -0.029404232 15 1 -0.000698885 0.004958815 0.001480762 16 1 -0.000806554 0.004573715 0.003526889 ------------------------------------------------------------------- Cartesian Forces: Max 0.046107964 RMS 0.018070890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770011 RMS 0.009151991 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56859303D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654518 RMS(Int)= 0.00205099 Iteration 2 RMS(Cart)= 0.00267759 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R2 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R5 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R6 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R7 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R8 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R9 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R10 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R11 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R12 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R13 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R14 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A2 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A3 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A4 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A5 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A6 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A7 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A8 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A12 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A13 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A14 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A15 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A16 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A17 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A18 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A19 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A20 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A21 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A23 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D2 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D3 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D4 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D5 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D6 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D7 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D8 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D11 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D12 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D13 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D14 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D15 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D16 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D17 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D18 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D19 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D20 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D21 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D22 3.14159 0.00024 0.00000 0.00528 0.00526 -3.13634 D23 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D24 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 D25 3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 D26 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02217 D27 -3.14159 -0.00080 0.00000 -0.02101 -0.02111 3.12049 D28 -3.14159 -0.00047 0.00000 -0.00879 -0.00870 3.13290 D29 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.233938 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409243 1.453940 0.025341 2 1 0 -0.439953 1.102372 -0.313485 3 1 0 -1.998984 0.592356 0.311631 4 6 0 -1.203710 2.382949 1.255513 5 1 0 -0.740298 1.818626 2.058780 6 1 0 -2.167810 2.734270 1.599193 7 6 0 -2.131165 2.149120 -1.122654 8 1 0 -1.964861 3.202739 -1.233063 9 6 0 -0.319650 3.585869 0.947703 10 1 0 0.467775 3.437259 0.232471 11 6 0 -2.930930 1.527367 -1.960252 12 1 0 -3.416872 2.053431 -2.759139 13 1 0 -3.122334 0.475713 -1.865554 14 6 0 -0.463806 4.763281 1.513932 15 1 0 -1.247010 4.940198 2.225479 16 1 0 0.194011 5.578371 1.281359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085324 0.000000 3 H 1.082628 1.755410 0.000000 4 C 1.555193 2.164477 2.174764 0.000000 5 H 2.171488 2.496172 2.478016 1.085564 0.000000 6 H 2.166029 3.050725 2.504819 1.082142 1.757104 7 C 1.523922 2.147239 2.120886 2.563304 3.487874 8 H 2.224992 2.753636 3.033371 2.728445 3.775123 9 C 2.565752 2.787979 3.490826 1.524246 2.129456 10 H 2.738550 2.563930 3.766250 2.225320 2.723017 11 C 2.502699 3.016195 2.627588 3.749194 4.586537 12 H 3.484723 3.968348 3.684395 4.596096 5.516478 13 H 2.732599 3.161770 2.452683 4.130342 4.783086 14 C 3.749866 4.091734 4.604228 2.506037 3.007374 15 H 4.125642 4.671894 4.809575 2.735367 3.166821 16 H 4.599884 4.793747 5.532626 3.487838 3.951329 6 7 8 9 10 6 H 0.000000 7 C 2.784277 0.000000 8 H 2.877903 1.072362 0.000000 9 C 2.136669 3.103581 2.758486 0.000000 10 H 3.050973 3.201586 2.849650 1.074095 0.000000 11 C 3.835182 1.314447 2.066147 4.417286 4.472910 12 H 4.584622 2.083334 2.399615 5.067724 5.094624 13 H 4.244605 2.081972 3.029267 5.044058 5.105032 14 C 2.650997 4.070076 3.497777 1.314419 2.065991 15 H 2.471078 4.447678 3.936443 2.080124 3.028431 16 H 3.710543 4.790145 4.077582 2.084524 2.399890 11 12 13 14 15 11 C 0.000000 12 H 1.072894 0.000000 13 H 1.073116 1.836964 0.000000 14 C 5.350496 5.858586 6.072227 0.000000 15 H 5.657150 6.155334 6.339165 1.072850 0.000000 16 H 6.056726 6.464465 6.851155 1.072933 1.837163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.750654 0.885692 0.225357 2 1 0 -0.723357 1.153908 1.276662 3 1 0 -1.346225 1.624615 -0.295577 4 6 0 0.701315 0.892583 -0.331747 5 1 0 1.116776 1.891316 -0.240247 6 1 0 0.679512 0.628337 -1.380904 7 6 0 -1.437901 -0.464320 0.059534 8 1 0 -0.813335 -1.334994 0.102020 9 6 0 1.621898 -0.074758 0.403171 10 1 0 1.435030 -0.218938 1.451013 11 6 0 -2.731095 -0.602340 -0.131178 12 1 0 -3.176761 -1.572362 -0.238609 13 1 0 -3.376671 0.252989 -0.187940 14 6 0 2.618113 -0.713524 -0.168870 15 1 0 2.821171 -0.593196 -1.215434 16 1 0 3.253799 -1.371678 0.391416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975003 1.6844122 1.5098505 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 215.3570855199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.688923495 A.U. after 11 cycles Convg = 0.6605D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002760355 0.007676817 -0.000720667 2 1 0.000915782 -0.000224163 -0.000129472 3 1 0.002487132 -0.002128513 0.002359812 4 6 0.002740916 0.002111107 -0.006750922 5 1 -0.001041918 -0.002306655 -0.000437505 6 1 -0.001034390 -0.000770640 0.002257380 7 6 0.002769893 -0.002151054 0.005048013 8 1 0.002380841 0.002159393 0.000533655 9 6 -0.004267502 -0.004709350 -0.000145465 10 1 0.001896786 -0.002460939 -0.000441564 11 6 -0.000156907 0.001680172 0.000764052 12 1 -0.000869172 -0.001956807 -0.000938971 13 1 -0.002104813 -0.001112523 -0.002174211 14 6 0.000112804 -0.000185444 -0.001870816 15 1 -0.000195317 0.003118073 0.000987938 16 1 -0.000873780 0.001260527 0.001658742 ------------------------------------------------------------------- Cartesian Forces: Max 0.007676817 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006458574 RMS 0.002010559 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.602181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83714403D-03. Quartic linear search produced a step of 0.03922. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.09399611 RMS(Int)= 0.00401169 Iteration 2 RMS(Cart)= 0.00533524 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00002578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05096 0.00093 0.00114 0.00308 0.00422 2.05518 R2 2.04587 0.00096 0.00094 0.00295 0.00389 2.04976 R3 2.93889 -0.00646 0.00113 -0.01648 -0.01535 2.92354 R4 2.87980 -0.00402 -0.00119 -0.01213 -0.01333 2.86647 R5 2.05142 0.00043 0.00115 0.00205 0.00321 2.05463 R6 2.04495 0.00139 0.00090 0.00380 0.00470 2.04966 R7 2.88041 -0.00432 -0.00117 -0.01291 -0.01408 2.86632 R8 2.02647 0.00244 0.00018 0.00527 0.00544 2.03191 R9 2.48395 0.00406 -0.00302 0.00282 -0.00020 2.48374 R10 2.02975 0.00203 0.00030 0.00454 0.00484 2.03459 R11 2.48389 0.00420 -0.00302 0.00301 -0.00001 2.48388 R12 2.02748 0.00013 0.00021 0.00049 0.00071 2.02818 R13 2.02790 0.00127 0.00023 0.00290 0.00313 2.03102 R14 2.02739 0.00131 0.00021 0.00296 0.00317 2.03056 R15 2.02755 0.00006 0.00022 0.00035 0.00057 2.02811 A1 1.88731 -0.00105 -0.00091 -0.00837 -0.00936 1.87795 A2 1.89908 0.00132 -0.00045 -0.00063 -0.00113 1.89795 A3 1.91311 0.00056 0.00010 -0.00018 -0.00012 1.91299 A4 1.91581 -0.00108 0.00020 -0.00754 -0.00733 1.90848 A5 1.87989 0.00370 -0.00121 0.02521 0.02400 1.90388 A6 1.96707 -0.00339 0.00221 -0.00851 -0.00630 1.96077 A7 1.90837 -0.00057 -0.00009 -0.00997 -0.01004 1.89832 A8 1.90436 0.00091 -0.00025 0.00294 0.00269 1.90705 A9 1.96963 -0.00331 0.00231 -0.00824 -0.00593 1.96370 A10 1.89029 -0.00099 -0.00080 -0.00769 -0.00856 1.88173 A11 1.88819 0.00230 -0.00088 0.01057 0.00963 1.89782 A12 1.90144 0.00172 -0.00036 0.01234 0.01195 1.91339 A13 2.04014 -0.00330 -0.00213 -0.01610 -0.01824 2.02190 A14 2.15614 0.00286 0.00242 0.01244 0.01485 2.17099 A15 2.08690 0.00044 -0.00029 0.00368 0.00337 2.09027 A16 2.03810 -0.00330 -0.00221 -0.01624 -0.01846 2.01964 A17 2.16076 0.00281 0.00260 0.01241 0.01500 2.17576 A18 2.08426 0.00049 -0.00040 0.00373 0.00332 2.08757 A19 2.11546 0.00113 0.00083 0.00626 0.00708 2.12254 A20 2.11279 0.00243 0.00072 0.01241 0.01313 2.12592 A21 2.05493 -0.00357 -0.00155 -0.01866 -0.02021 2.03472 A22 2.11004 0.00253 0.00061 0.01279 0.01340 2.12344 A23 2.11751 0.00100 0.00091 0.00566 0.00657 2.12408 A24 2.05564 -0.00353 -0.00152 -0.01845 -0.01997 2.03566 D1 -1.07436 -0.00046 -0.00107 -0.02706 -0.02815 -1.10250 D2 -3.13889 0.00053 0.00011 -0.01368 -0.01359 3.13071 D3 1.02796 -0.00010 -0.00075 -0.02599 -0.02674 1.00122 D4 0.98779 -0.00158 -0.00233 -0.04193 -0.04426 0.94353 D5 -1.07674 -0.00058 -0.00116 -0.02855 -0.02970 -1.10644 D6 3.09011 -0.00122 -0.00202 -0.04086 -0.04286 3.04725 D7 3.08307 0.00014 -0.00230 -0.02077 -0.02308 3.05999 D8 1.01854 0.00113 -0.00112 -0.00739 -0.00852 1.01002 D9 -1.09780 0.00050 -0.00198 -0.01970 -0.02167 -1.11947 D10 -1.56580 0.00118 0.00020 0.10248 0.10266 -1.46314 D11 1.57816 0.00100 0.00029 0.09305 0.09336 1.67152 D12 2.66786 0.00003 0.00196 0.09826 0.10017 2.76803 D13 -0.47137 -0.00016 0.00205 0.08883 0.09088 -0.38050 D14 0.55200 0.00098 0.00111 0.09582 0.09693 0.64894 D15 -2.58723 0.00080 0.00121 0.08639 0.08764 -2.49959 D16 -0.58164 -0.00055 -0.00228 -0.13726 -0.13950 -0.72113 D17 2.57311 -0.00039 -0.00176 -0.12824 -0.13001 2.44310 D18 1.53219 -0.00179 -0.00151 -0.14777 -0.14931 1.38288 D19 -1.59625 -0.00162 -0.00100 -0.13875 -0.13982 -1.73607 D20 -2.69963 -0.00074 -0.00320 -0.14425 -0.14740 -2.84703 D21 0.45512 -0.00057 -0.00269 -0.13522 -0.13791 0.31721 D22 -3.13634 0.00033 0.00021 0.01115 0.01139 -3.12495 D23 0.00885 0.00019 0.00035 0.00767 0.00805 0.01690 D24 0.00768 0.00014 0.00030 0.00151 0.00178 0.00946 D25 -3.13032 0.00001 0.00044 -0.00197 -0.00156 -3.13188 D26 -0.02217 -0.00033 -0.00087 -0.01110 -0.01201 -0.03418 D27 3.12049 -0.00039 -0.00083 -0.01285 -0.01371 3.10678 D28 3.13290 -0.00013 -0.00034 -0.00171 -0.00202 3.13088 D29 -0.00762 -0.00020 -0.00030 -0.00346 -0.00372 -0.01134 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.342100 0.001800 NO RMS Displacement 0.093956 0.001200 NO Predicted change in Energy=-1.627442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369773 1.449747 0.013271 2 1 0 -0.390068 1.131137 -0.335220 3 1 0 -1.924136 0.559982 0.291732 4 6 0 -1.186146 2.349759 1.258134 5 1 0 -0.731731 1.761147 2.051343 6 1 0 -2.158281 2.681549 1.606409 7 6 0 -2.102932 2.160004 -1.108741 8 1 0 -1.873425 3.203202 -1.232074 9 6 0 -0.306499 3.553654 0.979707 10 1 0 0.562741 3.366714 0.372529 11 6 0 -2.967369 1.582585 -1.912994 12 1 0 -3.449992 2.125242 -2.703250 13 1 0 -3.227565 0.544517 -1.813769 14 6 0 -0.526613 4.763612 1.443639 15 1 0 -1.388433 4.989223 2.044447 16 1 0 0.145379 5.575789 1.242093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087556 0.000000 3 H 1.084685 1.752897 0.000000 4 C 1.547069 2.158137 2.163761 0.000000 5 H 2.158195 2.491852 2.441487 1.087262 0.000000 6 H 2.162676 3.049635 2.506840 1.084631 1.755036 7 C 1.516871 2.142616 2.133861 2.545309 3.467767 8 H 2.208880 2.701509 3.051421 2.720634 3.763484 9 C 2.547739 2.757645 3.471618 1.516794 2.131268 10 H 2.745621 2.531118 3.750844 2.208416 2.659307 11 C 2.506084 3.055431 2.644782 3.717171 4.554771 12 H 3.487563 3.994865 3.707856 4.568147 5.488868 13 H 2.758425 3.252940 2.476349 4.106443 4.759041 14 C 3.706557 4.046956 4.577168 2.509199 3.070207 15 H 4.080920 4.641592 4.793450 2.761517 3.294203 16 H 4.563979 4.746531 5.508575 3.490056 3.996961 6 7 8 9 10 6 H 0.000000 7 C 2.765341 0.000000 8 H 2.900043 1.075243 0.000000 9 C 2.140658 3.087240 2.733139 0.000000 10 H 3.065268 3.279653 2.921711 1.076657 0.000000 11 C 3.774725 1.314339 2.070451 4.396938 4.568196 12 H 4.533339 2.087640 2.410792 5.048374 5.206121 13 H 4.172277 2.090852 3.039847 5.038952 5.206834 14 C 2.650249 3.972178 3.377606 1.314413 2.070095 15 H 2.471821 4.296229 3.763067 2.089284 3.038902 16 H 3.717015 4.716875 3.978221 2.088557 2.410466 11 12 13 14 15 11 C 0.000000 12 H 1.073269 0.000000 13 H 1.074770 1.827386 0.000000 14 C 5.229074 5.718726 5.975501 0.000000 15 H 5.455233 5.915492 6.166332 1.074526 0.000000 16 H 5.965690 6.355997 6.784448 1.073232 1.827680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.740190 0.903874 0.218760 2 1 0 -0.686019 1.205514 1.262243 3 1 0 -1.344114 1.637829 -0.303855 4 6 0 0.689283 0.901355 -0.372866 5 1 0 1.081229 1.915125 -0.344808 6 1 0 0.646310 0.590815 -1.411203 7 6 0 -1.409478 -0.453425 0.115365 8 1 0 -0.769641 -1.304300 0.266256 9 6 0 1.632779 -0.007148 0.392053 10 1 0 1.541882 0.021407 1.464487 11 6 0 -2.687489 -0.633945 -0.132807 12 1 0 -3.117902 -1.615923 -0.181497 13 1 0 -3.354783 0.192328 -0.297491 14 6 0 2.539446 -0.780526 -0.162493 15 1 0 2.652364 -0.841861 -1.229307 16 1 0 3.204567 -1.382039 0.427102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1461300 1.7408501 1.5453968 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 216.0647642936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.690696216 A.U. after 13 cycles Convg = 0.2803D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002074626 0.001559804 -0.001262478 2 1 -0.000032682 0.000464767 -0.000065722 3 1 0.001398731 -0.000603163 -0.000083584 4 6 0.000027334 0.002149161 -0.001070629 5 1 -0.000131281 -0.000377169 -0.000599594 6 1 0.000456512 -0.000406655 0.001046196 7 6 0.002836648 -0.000027854 0.002766972 8 1 0.001058371 0.000107830 -0.000205897 9 6 -0.000707063 -0.004207110 0.000060652 10 1 0.000920314 -0.000786125 0.000775817 11 6 -0.001725575 -0.000494674 -0.000516743 12 1 -0.000433296 -0.000394464 -0.000115898 13 1 -0.000455802 -0.000050217 -0.000540576 14 6 -0.000956222 0.002003335 -0.000457015 15 1 0.000234935 0.000616932 0.000219266 16 1 -0.000416298 0.000445600 0.000049234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207110 RMS 0.001173705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002946191 RMS 0.000801946 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00147 0.00237 0.00241 0.01258 0.01290 Eigenvalues --- 0.02681 0.02681 0.02682 0.02749 0.03958 Eigenvalues --- 0.03993 0.05319 0.05334 0.09160 0.09620 Eigenvalues --- 0.12713 0.13083 0.15381 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16083 0.20802 0.21980 Eigenvalues --- 0.22002 0.23323 0.27316 0.28519 0.31883 Eigenvalues --- 0.37135 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.37840 Eigenvalues --- 0.53929 0.589231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26195466D-03. Quartic linear search produced a step of 1.12449. Iteration 1 RMS(Cart)= 0.15366222 RMS(Int)= 0.03758145 Iteration 2 RMS(Cart)= 0.06837665 RMS(Int)= 0.00224866 Iteration 3 RMS(Cart)= 0.00320894 RMS(Int)= 0.00003425 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003402 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00014 0.00474 -0.00282 0.00193 2.05711 R2 2.04976 -0.00024 0.00437 -0.00332 0.00105 2.05081 R3 2.92354 -0.00038 -0.01726 0.01426 -0.00300 2.92054 R4 2.86647 -0.00205 -0.01498 -0.00241 -0.01740 2.84907 R5 2.05463 -0.00029 0.00361 -0.00253 0.00108 2.05571 R6 2.04966 -0.00020 0.00529 -0.00395 0.00134 2.05100 R7 2.86632 -0.00218 -0.01584 -0.00253 -0.01836 2.84796 R8 2.03191 0.00035 0.00612 -0.00317 0.00295 2.03487 R9 2.48374 0.00285 -0.00023 0.00476 0.00453 2.48827 R10 2.03459 0.00044 0.00544 -0.00194 0.00350 2.03809 R11 2.48388 0.00295 -0.00001 0.00490 0.00488 2.48876 R12 2.02818 0.00008 0.00080 0.00009 0.00088 2.02907 R13 2.03102 0.00011 0.00352 -0.00206 0.00145 2.03247 R14 2.03056 0.00006 0.00356 -0.00236 0.00120 2.03176 R15 2.02811 0.00007 0.00064 0.00016 0.00080 2.02891 A1 1.87795 -0.00044 -0.01053 0.00007 -0.01052 1.86743 A2 1.89795 0.00057 -0.00127 0.00263 0.00131 1.89926 A3 1.91299 0.00005 -0.00014 -0.00395 -0.00411 1.90888 A4 1.90848 0.00004 -0.00825 0.00899 0.00072 1.90920 A5 1.90388 0.00097 0.02699 -0.00898 0.01802 1.92191 A6 1.96077 -0.00117 -0.00708 0.00127 -0.00582 1.95495 A7 1.89832 0.00028 -0.01129 0.00882 -0.00247 1.89585 A8 1.90705 0.00033 0.00303 0.00135 0.00438 1.91143 A9 1.96370 -0.00123 -0.00667 0.00025 -0.00642 1.95728 A10 1.88173 -0.00041 -0.00963 0.00088 -0.00882 1.87291 A11 1.89782 0.00037 0.01083 -0.00970 0.00106 1.89888 A12 1.91339 0.00067 0.01344 -0.00153 0.01190 1.92529 A13 2.02190 -0.00087 -0.02051 0.00521 -0.01535 2.00655 A14 2.17099 0.00069 0.01670 -0.00440 0.01224 2.18323 A15 2.09027 0.00018 0.00379 -0.00064 0.00309 2.09336 A16 2.01964 -0.00086 -0.02076 0.00563 -0.01524 2.00440 A17 2.17576 0.00077 0.01687 -0.00351 0.01326 2.18901 A18 2.08757 0.00010 0.00373 -0.00143 0.00220 2.08977 A19 2.12254 0.00030 0.00796 -0.00204 0.00591 2.12845 A20 2.12592 0.00056 0.01477 -0.00509 0.00967 2.13560 A21 2.03472 -0.00086 -0.02272 0.00712 -0.01561 2.01911 A22 2.12344 0.00054 0.01507 -0.00574 0.00933 2.13277 A23 2.12408 0.00028 0.00739 -0.00164 0.00575 2.12983 A24 2.03566 -0.00082 -0.02246 0.00738 -0.01508 2.02058 D1 -1.10250 -0.00018 -0.03165 -0.01858 -0.05025 -1.15275 D2 3.13071 -0.00004 -0.01528 -0.02543 -0.04072 3.08999 D3 1.00122 -0.00031 -0.03007 -0.02461 -0.05466 0.94656 D4 0.94353 -0.00036 -0.04977 -0.01194 -0.06171 0.88182 D5 -1.10644 -0.00022 -0.03340 -0.01879 -0.05218 -1.15863 D6 3.04725 -0.00049 -0.04819 -0.01797 -0.06612 2.98113 D7 3.05999 0.00013 -0.02595 -0.01624 -0.04222 3.01777 D8 1.01002 0.00027 -0.00958 -0.02309 -0.03269 0.97733 D9 -1.11947 0.00000 -0.02437 -0.02227 -0.04663 -1.16610 D10 -1.46314 0.00056 0.11544 0.10941 0.22486 -1.23828 D11 1.67152 0.00069 0.10499 0.13723 0.24220 1.91372 D12 2.76803 0.00050 0.11264 0.11683 0.22948 2.99751 D13 -0.38050 0.00063 0.10219 0.14465 0.24683 -0.13367 D14 0.64894 0.00054 0.10900 0.11086 0.21987 0.86881 D15 -2.49959 0.00067 0.09855 0.13867 0.23722 -2.26237 D16 -0.72113 -0.00064 -0.15686 -0.13778 -0.29465 -1.01579 D17 2.44310 -0.00083 -0.14619 -0.17382 -0.31997 2.12313 D18 1.38288 -0.00082 -0.16790 -0.13315 -0.30111 1.08177 D19 -1.73607 -0.00102 -0.15722 -0.16919 -0.32643 -2.06250 D20 -2.84703 -0.00071 -0.16575 -0.13859 -0.30434 3.13182 D21 0.31721 -0.00090 -0.15507 -0.17463 -0.32965 -0.01244 D22 -3.12495 -0.00020 0.01280 -0.02972 -0.01692 3.14131 D23 0.01690 -0.00007 0.00905 -0.01780 -0.00876 0.00814 D24 0.00946 -0.00007 0.00200 -0.00086 0.00116 0.01061 D25 -3.13188 0.00005 -0.00176 0.01106 0.00932 -3.12256 D26 -0.03418 0.00024 -0.01350 0.03456 0.02109 -0.01309 D27 3.10678 0.00033 -0.01542 0.04261 0.02723 3.13401 D28 3.13088 0.00005 -0.00227 -0.00287 -0.00517 3.12571 D29 -0.01134 0.00014 -0.00419 0.00519 0.00097 -0.01038 Item Value Threshold Converged? Maximum Force 0.002946 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.846943 0.001800 NO RMS Displacement 0.213048 0.001200 NO Predicted change in Energy=-1.963535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280018 1.445494 -0.026910 2 1 0 -0.282164 1.198778 -0.385262 3 1 0 -1.778511 0.507301 0.194560 4 6 0 -1.152711 2.277337 1.269372 5 1 0 -0.719902 1.648655 2.044497 6 1 0 -2.140173 2.574091 1.608228 7 6 0 -2.028588 2.188794 -1.104036 8 1 0 -1.683155 3.191955 -1.288026 9 6 0 -0.277435 3.489888 1.082571 10 1 0 0.727697 3.277004 0.754579 11 6 0 -3.041907 1.706027 -1.792449 12 1 0 -3.539611 2.281391 -2.550180 13 1 0 -3.429545 0.716205 -1.628829 14 6 0 -0.648605 4.737453 1.283307 15 1 0 -1.644275 4.995661 1.596264 16 1 0 0.024061 5.561827 1.139569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 H 1.085242 1.747395 0.000000 4 C 1.545483 2.158462 2.163302 0.000000 5 H 2.155395 2.509528 2.417769 1.087834 0.000000 6 H 2.165011 3.052489 2.529995 1.085342 1.750410 7 C 1.507665 2.132315 2.139231 2.531416 3.452198 8 H 2.191588 2.598175 3.068309 2.767342 3.796754 9 C 2.532916 2.720982 3.455086 1.507077 2.123963 10 H 2.827733 2.576448 3.777030 2.190954 2.531986 11 C 2.507839 3.139054 2.642218 3.642829 4.485215 12 H 3.488750 4.058310 3.712474 4.504030 5.427907 13 H 2.778214 3.418383 2.468664 4.002584 4.658857 14 C 3.598936 3.929456 4.511789 2.511272 3.182007 15 H 3.920594 4.494231 4.704058 2.781686 3.501118 16 H 4.472750 4.631964 5.448903 3.491348 4.084763 6 7 8 9 10 6 H 0.000000 7 C 2.741765 0.000000 8 H 2.996483 1.076804 0.000000 9 C 2.141213 3.088791 2.772100 0.000000 10 H 3.073676 3.497965 3.160961 1.078512 0.000000 11 C 3.623708 1.316735 2.075724 4.369233 4.813028 12 H 4.397324 2.093585 2.422517 5.029825 5.488406 13 H 3.948767 2.099192 3.048830 4.998080 5.433322 14 C 2.647732 3.754919 3.173423 1.316997 2.075252 15 H 2.471853 3.913798 3.402058 2.097495 3.047698 16 H 3.718886 4.541419 3.797907 2.094536 2.421515 11 12 13 14 15 11 C 0.000000 12 H 1.073736 0.000000 13 H 1.075538 1.819563 0.000000 14 C 4.937379 5.393123 5.690747 0.000000 15 H 4.925286 5.305899 5.648200 1.075161 0.000000 16 H 5.732720 6.088946 6.562886 1.073654 1.820016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.709668 0.941447 -0.237410 2 1 0 0.584388 1.288061 -1.261696 3 1 0 1.351588 1.658644 0.263906 4 6 0 -0.672416 0.918912 0.453859 5 1 0 -1.033434 1.941294 0.542097 6 1 0 -0.568272 0.525257 1.459919 7 6 0 1.359490 -0.418963 -0.245796 8 1 0 0.732646 -1.219912 -0.599427 9 6 0 -1.682291 0.112516 -0.321485 10 1 0 -1.850297 0.448198 -1.332563 11 6 0 2.590144 -0.672418 0.147958 12 1 0 3.002815 -1.663306 0.120521 13 1 0 3.243723 0.094525 0.524012 14 6 0 -2.340416 -0.931626 0.137995 15 1 0 -2.193288 -1.308649 1.134077 16 1 0 -3.054944 -1.463327 -0.461568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2792314 1.8783358 1.6242437 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 217.2928686766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692385047 A.U. after 13 cycles Convg = 0.6050D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434389 -0.003487039 -0.001962014 2 1 -0.000106652 0.000837095 0.000497527 3 1 -0.000392999 0.000598155 -0.000586003 4 6 -0.001954032 0.000712340 0.004276442 5 1 0.000179318 -0.000057296 -0.000756171 6 1 0.000630077 0.000037919 -0.000780881 7 6 -0.000779968 0.001574556 -0.000751465 8 1 -0.000283141 -0.001158895 -0.000908412 9 6 0.001600501 0.001118948 -0.000716553 10 1 -0.000316131 0.000822710 0.000919493 11 6 -0.001056286 -0.000337030 0.000702724 12 1 0.000659010 0.000619596 0.000189919 13 1 0.001211216 0.000077931 0.000411816 14 6 -0.000681895 0.000566671 -0.000709074 15 1 0.000267709 -0.001294611 0.000495648 16 1 0.000588881 -0.000631051 -0.000322997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276442 RMS 0.001140575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002730466 RMS 0.000708513 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.60D-01 RLast= 9.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00240 0.00255 0.01268 0.01319 Eigenvalues --- 0.02681 0.02682 0.02708 0.02735 0.03980 Eigenvalues --- 0.04013 0.05326 0.05395 0.09117 0.09609 Eigenvalues --- 0.12733 0.13069 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16312 0.21172 0.21954 Eigenvalues --- 0.22011 0.23184 0.27411 0.28528 0.32219 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37275 0.38006 Eigenvalues --- 0.53929 0.599151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.60442435D-04. Quartic linear search produced a step of 0.14936. Iteration 1 RMS(Cart)= 0.06676506 RMS(Int)= 0.00197684 Iteration 2 RMS(Cart)= 0.00264133 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00045 0.00029 -0.00141 -0.00112 2.05599 R2 2.05081 -0.00046 0.00016 -0.00126 -0.00110 2.04971 R3 2.92054 0.00273 -0.00045 0.00770 0.00725 2.92779 R4 2.84907 0.00076 -0.00260 0.00358 0.00098 2.85005 R5 2.05571 -0.00043 0.00016 -0.00144 -0.00128 2.05443 R6 2.05100 -0.00081 0.00020 -0.00219 -0.00199 2.04901 R7 2.84796 0.00136 -0.00274 0.00592 0.00317 2.85114 R8 2.03487 -0.00102 0.00044 -0.00254 -0.00210 2.03276 R9 2.48827 -0.00144 0.00068 -0.00215 -0.00147 2.48680 R10 2.03809 -0.00074 0.00052 -0.00196 -0.00144 2.03665 R11 2.48876 -0.00142 0.00073 -0.00212 -0.00139 2.48738 R12 2.02907 -0.00011 0.00013 -0.00043 -0.00029 2.02877 R13 2.03247 -0.00045 0.00022 -0.00108 -0.00086 2.03161 R14 2.03176 -0.00041 0.00018 -0.00093 -0.00075 2.03101 R15 2.02891 -0.00007 0.00012 -0.00034 -0.00022 2.02869 A1 1.86743 0.00040 -0.00157 0.00681 0.00524 1.87267 A2 1.89926 -0.00047 0.00020 -0.00205 -0.00186 1.89741 A3 1.90888 0.00025 -0.00061 0.00447 0.00386 1.91274 A4 1.90920 0.00019 0.00011 -0.00147 -0.00137 1.90783 A5 1.92191 -0.00071 0.00269 -0.00632 -0.00363 1.91828 A6 1.95495 0.00035 -0.00087 -0.00102 -0.00189 1.95305 A7 1.89585 -0.00020 -0.00037 -0.00322 -0.00359 1.89226 A8 1.91143 -0.00027 0.00065 -0.00377 -0.00312 1.90832 A9 1.95728 0.00000 -0.00096 -0.00275 -0.00372 1.95356 A10 1.87291 0.00037 -0.00132 0.00685 0.00552 1.87843 A11 1.89888 0.00010 0.00016 0.00361 0.00376 1.90263 A12 1.92529 0.00001 0.00178 -0.00026 0.00150 1.92679 A13 2.00655 0.00143 -0.00229 0.00853 0.00621 2.01276 A14 2.18323 -0.00142 0.00183 -0.00736 -0.00557 2.17766 A15 2.09336 -0.00001 0.00046 -0.00103 -0.00060 2.09276 A16 2.00440 0.00130 -0.00228 0.00788 0.00558 2.00998 A17 2.18901 -0.00109 0.00198 -0.00591 -0.00396 2.18505 A18 2.08977 -0.00021 0.00033 -0.00194 -0.00164 2.08813 A19 2.12845 -0.00049 0.00088 -0.00327 -0.00244 2.12602 A20 2.13560 -0.00088 0.00144 -0.00541 -0.00401 2.13158 A21 2.01911 0.00137 -0.00233 0.00882 0.00643 2.02554 A22 2.13277 -0.00099 0.00139 -0.00602 -0.00467 2.12809 A23 2.12983 -0.00043 0.00086 -0.00301 -0.00220 2.12762 A24 2.02058 0.00142 -0.00225 0.00912 0.00681 2.02739 D1 -1.15275 -0.00002 -0.00751 -0.01697 -0.02447 -1.17723 D2 3.08999 -0.00020 -0.00608 -0.02124 -0.02732 3.06267 D3 0.94656 -0.00003 -0.00816 -0.01634 -0.02450 0.92206 D4 0.88182 0.00030 -0.00922 -0.01079 -0.02001 0.86180 D5 -1.15863 0.00012 -0.00779 -0.01507 -0.02286 -1.18148 D6 2.98113 0.00029 -0.00988 -0.01016 -0.02004 2.96110 D7 3.01777 -0.00024 -0.00631 -0.02053 -0.02684 2.99093 D8 0.97733 -0.00042 -0.00488 -0.02481 -0.02969 0.94764 D9 -1.16610 -0.00025 -0.00696 -0.01990 -0.02687 -1.19296 D10 -1.23828 0.00049 0.03359 0.09502 0.12862 -1.10966 D11 1.91372 0.00036 0.03618 0.07929 0.11545 2.02917 D12 2.99751 0.00027 0.03428 0.08780 0.12209 3.11960 D13 -0.13367 0.00015 0.03687 0.07206 0.10892 -0.02475 D14 0.86881 0.00030 0.03284 0.09482 0.12767 0.99648 D15 -2.26237 0.00017 0.03543 0.07908 0.11449 -2.14788 D16 -1.01579 -0.00024 -0.04401 -0.02777 -0.07180 -1.08758 D17 2.12313 -0.00015 -0.04779 -0.01373 -0.06151 2.06163 D18 1.08177 -0.00043 -0.04498 -0.03112 -0.07612 1.00565 D19 -2.06250 -0.00034 -0.04876 -0.01708 -0.06583 -2.12833 D20 3.13182 0.00009 -0.04546 -0.02083 -0.06629 3.06553 D21 -0.01244 0.00018 -0.04924 -0.00678 -0.05600 -0.06844 D22 3.14131 0.00012 -0.00253 0.01299 0.01044 -3.13144 D23 0.00814 -0.00032 -0.00131 -0.00741 -0.00874 -0.00060 D24 0.01061 -0.00001 0.00017 -0.00353 -0.00334 0.00727 D25 -3.12256 -0.00046 0.00139 -0.02392 -0.02251 3.13811 D26 -0.01309 0.00050 0.00315 0.01280 0.01597 0.00288 D27 3.13401 0.00004 0.00407 -0.00760 -0.00351 3.13050 D28 3.12571 0.00060 -0.00077 0.02749 0.02670 -3.13078 D29 -0.01038 0.00013 0.00014 0.00709 0.00722 -0.00316 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.221518 0.001800 NO RMS Displacement 0.066676 0.001200 NO Predicted change in Energy=-2.499349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247022 1.448028 -0.050288 2 1 0 -0.239240 1.231021 -0.398118 3 1 0 -1.730344 0.498045 0.150744 4 6 0 -1.154504 2.263951 1.263524 5 1 0 -0.739924 1.622883 2.037518 6 1 0 -2.151104 2.554411 1.576745 7 6 0 -2.002860 2.192057 -1.122552 8 1 0 -1.608371 3.160179 -1.375989 9 6 0 -0.275859 3.480866 1.110411 10 1 0 0.754761 3.274871 0.871802 11 6 0 -3.072142 1.737080 -1.740105 12 1 0 -3.568533 2.304407 -2.504508 13 1 0 -3.494579 0.773867 -1.517456 14 6 0 -0.674431 4.727177 1.253240 15 1 0 -1.690777 4.974147 1.500557 16 1 0 0.000087 5.554871 1.141733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087981 0.000000 3 H 1.084657 1.749827 0.000000 4 C 1.549319 2.160025 2.165247 0.000000 5 H 2.155610 2.517253 2.409587 1.087158 0.000000 6 H 2.165337 3.050684 2.537550 1.084291 1.752565 7 C 1.508184 2.135123 2.136638 2.533423 3.450363 8 H 2.195340 2.559766 3.071278 2.824225 3.843112 9 C 2.534326 2.709023 3.454520 1.508756 2.127671 10 H 2.862646 2.603470 3.795581 2.195609 2.514367 11 C 2.504016 3.175274 2.628867 3.602321 4.441027 12 H 3.485110 4.083286 3.700303 4.475180 5.394025 13 H 2.767415 3.472627 2.443664 3.928123 4.576767 14 C 3.574893 3.890949 4.496221 2.509593 3.202502 15 H 3.877570 4.441049 4.675366 2.772893 3.524687 16 H 4.454475 4.596096 5.435801 3.489709 4.100070 6 7 8 9 10 6 H 0.000000 7 C 2.727541 0.000000 8 H 3.062704 1.075692 0.000000 9 C 2.142973 3.103173 2.839122 0.000000 10 H 3.075722 3.571331 3.263451 1.077750 0.000000 11 C 3.538056 1.315957 2.073745 4.357228 4.881808 12 H 4.327613 2.091353 2.418292 5.029255 5.570650 13 H 3.814360 2.095814 3.045042 4.959203 5.479094 14 C 2.646910 3.719670 3.200090 1.316264 2.072988 15 H 2.464310 3.836420 3.401733 2.093823 3.043605 16 H 3.717475 4.521869 3.828917 2.092516 2.416774 11 12 13 14 15 11 C 0.000000 12 H 1.073581 0.000000 13 H 1.075083 1.822716 0.000000 14 C 4.863108 5.326004 5.590944 0.000000 15 H 4.784209 5.166626 5.477632 1.074765 0.000000 16 H 5.684990 6.049433 6.491685 1.073539 1.823463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.701253 0.948622 -0.259479 2 1 0 0.539372 1.302552 -1.275467 3 1 0 1.355018 1.662214 0.230275 4 6 0 -0.661190 0.912426 0.477291 5 1 0 -1.009567 1.934232 0.605579 6 1 0 -0.524217 0.485833 1.464683 7 6 0 1.357649 -0.408756 -0.295366 8 1 0 0.772608 -1.190957 -0.745923 9 6 0 -1.697914 0.132735 -0.293182 10 1 0 -1.948483 0.535463 -1.260948 11 6 0 2.558487 -0.674301 0.172838 12 1 0 2.983961 -1.658223 0.114146 13 1 0 3.174881 0.080390 0.627045 14 6 0 -2.296048 -0.960007 0.131908 15 1 0 -2.081622 -1.387703 1.094309 16 1 0 -3.035377 -1.468118 -0.457755 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1168336 1.9089365 1.6463153 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 217.5168985314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692611605 A.U. after 11 cycles Convg = 0.3402D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251665 -0.001495047 -0.000826743 2 1 -0.000328558 0.000368482 0.000133096 3 1 -0.000350361 0.000219669 -0.000313046 4 6 -0.000453971 0.000366274 0.001677950 5 1 0.000230756 0.000282581 -0.000142463 6 1 0.000316292 0.000144800 -0.000403759 7 6 0.001411954 0.000134415 -0.000984048 8 1 -0.000500081 -0.000079262 0.000230669 9 6 0.000813127 -0.000094144 0.000867845 10 1 -0.000380054 0.000181928 -0.000376787 11 6 -0.000480316 -0.000626006 -0.000533171 12 1 -0.000115403 0.000413715 0.000423693 13 1 0.000276868 0.000165477 0.000372067 14 6 -0.000304318 0.000635988 0.000693891 15 1 0.000000959 -0.000423290 -0.000357799 16 1 0.000114773 -0.000195580 -0.000461394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677950 RMS 0.000562756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001763223 RMS 0.000342322 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.06D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00249 0.00258 0.01265 0.01532 Eigenvalues --- 0.02663 0.02682 0.02699 0.03227 0.03967 Eigenvalues --- 0.04097 0.05231 0.05347 0.09066 0.09616 Eigenvalues --- 0.12657 0.13038 0.14752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16037 0.20524 0.21964 Eigenvalues --- 0.21984 0.23126 0.27393 0.28505 0.30851 Eigenvalues --- 0.36873 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37257 0.37616 Eigenvalues --- 0.53931 0.594361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33104645D-04. Quartic linear search produced a step of 0.03042. Iteration 1 RMS(Cart)= 0.03598358 RMS(Int)= 0.00044135 Iteration 2 RMS(Cart)= 0.00079038 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 -0.00042 -0.00003 -0.00126 -0.00130 2.05469 R2 2.04971 -0.00009 -0.00003 -0.00030 -0.00033 2.04937 R3 2.92779 0.00176 0.00022 0.00644 0.00667 2.93445 R4 2.85005 0.00006 0.00003 0.00048 0.00051 2.85056 R5 2.05443 -0.00018 -0.00004 -0.00071 -0.00075 2.05369 R6 2.04901 -0.00037 -0.00006 -0.00121 -0.00127 2.04774 R7 2.85114 0.00019 0.00010 0.00155 0.00165 2.85278 R8 2.03276 -0.00031 -0.00006 -0.00102 -0.00108 2.03168 R9 2.48680 0.00015 -0.00004 -0.00008 -0.00012 2.48667 R10 2.03665 -0.00031 -0.00004 -0.00100 -0.00104 2.03561 R11 2.48738 0.00006 -0.00004 -0.00024 -0.00028 2.48710 R12 2.02877 -0.00003 -0.00001 -0.00018 -0.00019 2.02858 R13 2.03161 -0.00018 -0.00003 -0.00049 -0.00052 2.03109 R14 2.03101 -0.00018 -0.00002 -0.00043 -0.00046 2.03055 R15 2.02869 -0.00003 -0.00001 -0.00018 -0.00018 2.02851 A1 1.87267 0.00017 0.00016 0.00436 0.00452 1.87720 A2 1.89741 -0.00011 -0.00006 -0.00155 -0.00160 1.89580 A3 1.91274 -0.00003 0.00012 0.00024 0.00035 1.91309 A4 1.90783 0.00024 -0.00004 0.00096 0.00092 1.90875 A5 1.91828 -0.00029 -0.00011 -0.00209 -0.00220 1.91608 A6 1.95305 0.00003 -0.00006 -0.00166 -0.00172 1.95133 A7 1.89226 0.00016 -0.00011 0.00073 0.00062 1.89288 A8 1.90832 -0.00014 -0.00009 -0.00290 -0.00300 1.90532 A9 1.95356 0.00012 -0.00011 -0.00170 -0.00182 1.95174 A10 1.87843 0.00019 0.00017 0.00448 0.00465 1.88308 A11 1.90263 -0.00015 0.00011 0.00198 0.00210 1.90473 A12 1.92679 -0.00017 0.00005 -0.00226 -0.00223 1.92456 A13 2.01276 0.00051 0.00019 0.00375 0.00381 2.01657 A14 2.17766 -0.00061 -0.00017 -0.00390 -0.00419 2.17347 A15 2.09276 0.00011 -0.00002 0.00021 0.00007 2.09283 A16 2.00998 0.00034 0.00017 0.00263 0.00273 2.01271 A17 2.18505 -0.00045 -0.00012 -0.00278 -0.00297 2.18208 A18 2.08813 0.00012 -0.00005 0.00030 0.00018 2.08831 A19 2.12602 -0.00008 -0.00007 -0.00087 -0.00098 2.12504 A20 2.13158 -0.00039 -0.00012 -0.00283 -0.00298 2.12860 A21 2.02554 0.00048 0.00020 0.00383 0.00399 2.02953 A22 2.12809 -0.00035 -0.00014 -0.00262 -0.00280 2.12529 A23 2.12762 -0.00013 -0.00007 -0.00115 -0.00125 2.12637 A24 2.02739 0.00048 0.00021 0.00396 0.00413 2.03152 D1 -1.17723 0.00001 -0.00074 0.01063 0.00988 -1.16735 D2 3.06267 -0.00023 -0.00083 0.00646 0.00563 3.06830 D3 0.92206 0.00001 -0.00075 0.01252 0.01177 0.93383 D4 0.86180 0.00028 -0.00061 0.01551 0.01490 0.87671 D5 -1.18148 0.00004 -0.00070 0.01134 0.01065 -1.17083 D6 2.96110 0.00028 -0.00061 0.01740 0.01679 2.97789 D7 2.99093 0.00011 -0.00082 0.01244 0.01162 3.00255 D8 0.94764 -0.00013 -0.00090 0.00827 0.00737 0.95501 D9 -1.19296 0.00010 -0.00082 0.01433 0.01351 -1.17946 D10 -1.10966 -0.00014 0.00391 0.02612 0.03002 -1.07964 D11 2.02917 0.00032 0.00351 0.05650 0.06002 2.08919 D12 3.11960 -0.00016 0.00371 0.02190 0.02561 -3.13797 D13 -0.02475 0.00030 0.00331 0.05228 0.05560 0.03085 D14 0.99648 -0.00029 0.00388 0.02325 0.02712 1.02360 D15 -2.14788 0.00018 0.00348 0.05362 0.05711 -2.09077 D16 -1.08758 0.00004 -0.00218 -0.00912 -0.01130 -1.09888 D17 2.06163 -0.00032 -0.00187 -0.03162 -0.03350 2.02813 D18 1.00565 0.00022 -0.00232 -0.00797 -0.01028 0.99537 D19 -2.12833 -0.00015 -0.00200 -0.03047 -0.03248 -2.16081 D20 3.06553 0.00026 -0.00202 -0.00264 -0.00465 3.06088 D21 -0.06844 -0.00011 -0.00170 -0.02514 -0.02685 -0.09529 D22 -3.13144 -0.00070 0.00032 -0.03066 -0.03033 3.12142 D23 -0.00060 -0.00010 -0.00027 -0.01432 -0.01457 -0.01516 D24 0.00727 -0.00022 -0.00010 0.00102 0.00090 0.00817 D25 3.13811 0.00038 -0.00068 0.01736 0.01666 -3.12841 D26 0.00288 -0.00009 0.00049 0.00517 0.00564 0.00852 D27 3.13050 0.00055 -0.00011 0.02320 0.02309 -3.12959 D28 -3.13078 -0.00047 0.00081 -0.01827 -0.01745 3.13495 D29 -0.00316 0.00017 0.00022 -0.00024 -0.00001 -0.00317 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.096500 0.001800 NO RMS Displacement 0.036281 0.001200 NO Predicted change in Energy=-6.797381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231057 1.438348 -0.054426 2 1 0 -0.220040 1.221734 -0.390778 3 1 0 -1.722796 0.490562 0.135290 4 6 0 -1.150793 2.250279 1.266808 5 1 0 -0.736616 1.608830 2.040149 6 1 0 -2.151193 2.534896 1.570814 7 6 0 -1.972265 2.191647 -1.130801 8 1 0 -1.559143 3.148312 -1.395380 9 6 0 -0.280197 3.474934 1.120999 10 1 0 0.755108 3.280065 0.896214 11 6 0 -3.071479 1.766959 -1.716410 12 1 0 -3.573323 2.348904 -2.465976 13 1 0 -3.519358 0.821834 -1.468707 14 6 0 -0.699632 4.717459 1.232211 15 1 0 -1.725740 4.950892 1.449491 16 1 0 -0.036318 5.552206 1.107760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087294 0.000000 3 H 1.084481 1.752038 0.000000 4 C 1.552846 2.161434 2.168899 0.000000 5 H 2.158883 2.515174 2.419000 1.086763 0.000000 6 H 2.165750 3.049850 2.534473 1.083617 1.754680 7 C 1.508454 2.135100 2.135160 2.535110 3.452742 8 H 2.197675 2.552278 3.071379 2.839095 3.853494 9 C 2.536422 2.714037 3.458206 1.509629 2.129671 10 H 2.870625 2.616102 3.807931 2.197785 2.515324 11 C 2.501466 3.191437 2.622389 3.580812 4.425869 12 H 3.482944 4.101397 3.693842 4.451073 5.375851 13 H 2.759820 3.493901 2.431087 3.890192 4.546986 14 C 3.562361 3.883837 4.485171 2.508330 3.212118 15 H 3.852849 4.422707 4.649912 2.767174 3.535056 16 H 4.438683 4.586105 5.423113 3.488564 4.112175 6 7 8 9 10 6 H 0.000000 7 C 2.729205 0.000000 8 H 3.086277 1.075119 0.000000 9 C 2.141642 3.095242 2.841575 0.000000 10 H 3.075215 3.568193 3.259527 1.077199 0.000000 11 C 3.498927 1.315891 2.073248 4.331203 4.874224 12 H 4.284007 2.090648 2.417054 4.997900 5.559379 13 H 3.747685 2.093816 3.043077 4.923177 5.468712 14 C 2.642964 3.685532 3.178871 1.316116 2.072502 15 H 2.456169 3.785778 3.371994 2.091878 3.041773 16 H 3.713661 4.477991 3.789910 2.091582 2.415312 11 12 13 14 15 11 C 0.000000 12 H 1.073479 0.000000 13 H 1.074808 1.824664 0.000000 14 C 4.798486 5.248308 5.515587 0.000000 15 H 4.687363 5.051216 5.364892 1.074523 0.000000 16 H 5.613932 5.961807 6.414528 1.073442 1.825516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.700387 0.961756 -0.265237 2 1 0 0.528795 1.329577 -1.273935 3 1 0 1.362945 1.662862 0.230309 4 6 0 -0.658561 0.919366 0.484959 5 1 0 -1.008183 1.939278 0.621339 6 1 0 -0.509821 0.484394 1.466235 7 6 0 1.349521 -0.398528 -0.325929 8 1 0 0.770468 -1.167528 -0.804696 9 6 0 -1.698521 0.138093 -0.281248 10 1 0 -1.967250 0.546849 -1.240968 11 6 0 2.528018 -0.686050 0.184017 12 1 0 2.940333 -1.675769 0.130999 13 1 0 3.129137 0.054019 0.680167 14 6 0 -2.261323 -0.977548 0.131984 15 1 0 -2.014209 -1.418392 1.080241 16 1 0 -2.989343 -1.497816 -0.460965 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9528516 1.9432481 1.6671966 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 217.7902547272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692647983 A.U. after 11 cycles Convg = 0.2568D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597151 -0.000286715 -0.000760991 2 1 -0.000032893 -0.000196303 0.000187902 3 1 0.000004238 0.000128316 0.000011502 4 6 0.000024758 0.000271719 0.000351879 5 1 -0.000024504 0.000089882 -0.000034454 6 1 0.000001703 0.000004631 0.000035338 7 6 -0.000186071 0.000636146 0.001004270 8 1 0.000163876 -0.000202180 -0.000211357 9 6 -0.000034251 -0.000569977 -0.000570845 10 1 0.000074552 -0.000086139 0.000226561 11 6 -0.000593431 -0.000012966 -0.000031858 12 1 0.000106655 -0.000175252 -0.000224074 13 1 0.000077247 -0.000078601 -0.000162376 14 6 -0.000292958 0.000406715 -0.000283087 15 1 0.000092161 0.000036357 0.000199651 16 1 0.000021767 0.000034368 0.000261939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004270 RMS 0.000307232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614368 RMS 0.000159533 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.35D-01 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00249 0.00263 0.01264 0.01690 Eigenvalues --- 0.02641 0.02681 0.02712 0.03634 0.03909 Eigenvalues --- 0.04414 0.05236 0.05357 0.09065 0.09567 Eigenvalues --- 0.12494 0.12968 0.14240 0.15998 0.15999 Eigenvalues --- 0.16001 0.16018 0.16026 0.20206 0.21970 Eigenvalues --- 0.22020 0.23080 0.27382 0.28538 0.29734 Eigenvalues --- 0.36686 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37247 0.37268 0.37553 Eigenvalues --- 0.53931 0.602751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35400258D-06. Quartic linear search produced a step of -0.31264. Iteration 1 RMS(Cart)= 0.01215511 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00007661 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 -0.00005 0.00041 -0.00061 -0.00020 2.05449 R2 2.04937 -0.00011 0.00010 -0.00035 -0.00024 2.04913 R3 2.93445 0.00025 -0.00208 0.00296 0.00088 2.93533 R4 2.85056 0.00003 -0.00016 0.00044 0.00028 2.85085 R5 2.05369 -0.00009 0.00023 -0.00042 -0.00019 2.05350 R6 2.04774 0.00001 0.00040 -0.00042 -0.00002 2.04772 R7 2.85278 -0.00021 -0.00052 0.00011 -0.00041 2.85238 R8 2.03168 -0.00006 0.00034 -0.00049 -0.00015 2.03153 R9 2.48667 0.00061 0.00004 0.00095 0.00098 2.48766 R10 2.03561 0.00004 0.00033 -0.00031 0.00001 2.03562 R11 2.48710 0.00052 0.00009 0.00075 0.00084 2.48794 R12 2.02858 0.00001 0.00006 -0.00004 0.00002 2.02860 R13 2.03109 0.00000 0.00016 -0.00021 -0.00004 2.03105 R14 2.03055 -0.00004 0.00014 -0.00027 -0.00013 2.03043 R15 2.02851 0.00001 0.00006 -0.00004 0.00001 2.02853 A1 1.87720 -0.00006 -0.00141 0.00101 -0.00041 1.87679 A2 1.89580 0.00000 0.00050 0.00011 0.00061 1.89641 A3 1.91309 0.00026 -0.00011 0.00204 0.00193 1.91502 A4 1.90875 0.00002 -0.00029 -0.00017 -0.00046 1.90829 A5 1.91608 -0.00002 0.00069 -0.00202 -0.00134 1.91474 A6 1.95133 -0.00019 0.00054 -0.00086 -0.00033 1.95101 A7 1.89288 -0.00002 -0.00020 0.00063 0.00044 1.89332 A8 1.90532 0.00003 0.00094 -0.00035 0.00059 1.90591 A9 1.95174 0.00007 0.00057 0.00007 0.00065 1.95238 A10 1.88308 -0.00001 -0.00145 0.00125 -0.00021 1.88288 A11 1.90473 -0.00006 -0.00066 -0.00048 -0.00114 1.90359 A12 1.92456 -0.00002 0.00070 -0.00105 -0.00035 1.92421 A13 2.01657 0.00000 -0.00119 0.00135 0.00018 2.01675 A14 2.17347 0.00000 0.00131 -0.00139 -0.00006 2.17340 A15 2.09283 0.00001 -0.00002 0.00010 0.00010 2.09293 A16 2.01271 -0.00007 -0.00085 0.00067 -0.00017 2.01254 A17 2.18208 -0.00001 0.00093 -0.00116 -0.00022 2.18186 A18 2.08831 0.00008 -0.00006 0.00051 0.00047 2.08877 A19 2.12504 0.00007 0.00031 0.00000 0.00030 2.12534 A20 2.12860 0.00001 0.00093 -0.00108 -0.00015 2.12846 A21 2.02953 -0.00007 -0.00125 0.00110 -0.00015 2.02938 A22 2.12529 0.00003 0.00088 -0.00084 0.00005 2.12534 A23 2.12637 0.00003 0.00039 -0.00029 0.00011 2.12647 A24 2.03152 -0.00007 -0.00129 0.00113 -0.00015 2.03137 D1 -1.16735 0.00010 -0.00309 0.00517 0.00208 -1.16526 D2 3.06830 0.00010 -0.00176 0.00352 0.00175 3.07005 D3 0.93383 0.00005 -0.00368 0.00504 0.00136 0.93519 D4 0.87671 0.00003 -0.00466 0.00635 0.00169 0.87839 D5 -1.17083 0.00003 -0.00333 0.00469 0.00136 -1.16948 D6 2.97789 -0.00002 -0.00525 0.00621 0.00096 2.97885 D7 3.00255 -0.00010 -0.00363 0.00310 -0.00053 3.00202 D8 0.95501 -0.00010 -0.00230 0.00144 -0.00086 0.95415 D9 -1.17946 -0.00015 -0.00422 0.00296 -0.00126 -1.18071 D10 -1.07964 0.00013 -0.00939 0.00305 -0.00633 -1.08597 D11 2.08919 -0.00016 -0.01876 0.00062 -0.01815 2.07104 D12 -3.13797 0.00007 -0.00801 0.00181 -0.00619 3.13902 D13 0.03085 -0.00023 -0.01738 -0.00062 -0.01801 0.01284 D14 1.02360 0.00018 -0.00848 0.00400 -0.00448 1.01912 D15 -2.09077 -0.00011 -0.01786 0.00157 -0.01629 -2.10706 D16 -1.09888 -0.00005 0.00353 0.00356 0.00709 -1.09179 D17 2.02813 0.00018 0.01047 0.00559 0.01606 2.04419 D18 0.99537 -0.00007 0.00321 0.00408 0.00729 1.00266 D19 -2.16081 0.00016 0.01015 0.00611 0.01626 -2.14455 D20 3.06088 -0.00012 0.00145 0.00469 0.00614 3.06703 D21 -0.09529 0.00010 0.00839 0.00672 0.01511 -0.08018 D22 3.12142 0.00041 0.00948 0.00149 0.01097 3.13239 D23 -0.01516 -0.00001 0.00455 -0.00117 0.00338 -0.01178 D24 0.00817 0.00010 -0.00028 -0.00106 -0.00133 0.00684 D25 -3.12841 -0.00032 -0.00521 -0.00372 -0.00892 -3.13733 D26 0.00852 0.00007 -0.00176 -0.00041 -0.00217 0.00635 D27 -3.12959 -0.00034 -0.00722 -0.00215 -0.00937 -3.13896 D28 3.13495 0.00030 0.00546 0.00170 0.00715 -3.14108 D29 -0.00317 -0.00011 0.00000 -0.00004 -0.00004 -0.00321 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.046061 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in Energy=-1.371295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236088 1.439715 -0.053728 2 1 0 -0.226597 1.218732 -0.391470 3 1 0 -1.730101 0.494055 0.139920 4 6 0 -1.151305 2.255341 1.265493 5 1 0 -0.736041 1.615847 2.039729 6 1 0 -2.150255 2.542681 1.571651 7 6 0 -1.979871 2.191238 -1.129779 8 1 0 -1.569250 3.148725 -1.394963 9 6 0 -0.278957 3.477959 1.115363 10 1 0 0.754095 3.280798 0.882335 11 6 0 -3.071925 1.757960 -1.723603 12 1 0 -3.570820 2.334122 -2.479594 13 1 0 -3.512499 0.808069 -1.481190 14 6 0 -0.692886 4.721363 1.241638 15 1 0 -1.715259 4.956478 1.473865 16 1 0 -0.027083 5.554782 1.121588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 H 1.084352 1.751587 0.000000 4 C 1.553312 2.162214 2.168882 0.000000 5 H 2.159544 2.515544 2.419886 1.086663 0.000000 6 H 2.166586 3.050762 2.534413 1.083604 1.754457 7 C 1.508604 2.136548 2.134232 2.535342 3.453110 8 H 2.197868 2.556284 3.070669 2.837400 3.852410 9 C 2.537186 2.716136 3.458466 1.509412 2.128577 10 H 2.868210 2.614661 3.806356 2.197481 2.516373 11 C 2.502012 3.187670 2.621195 3.587599 4.431616 12 H 3.483642 4.097338 3.692688 4.459366 5.382952 13 H 2.760194 3.486156 2.429720 3.900526 4.556105 14 C 3.569629 3.892671 4.489958 2.508382 3.206718 15 H 3.864035 4.434674 4.657558 2.767238 3.526881 16 H 4.447116 4.596791 5.429079 3.488681 4.106192 6 7 8 9 10 6 H 0.000000 7 C 2.729518 0.000000 8 H 3.083124 1.075041 0.000000 9 C 2.141191 3.096679 2.841652 0.000000 10 H 3.074935 3.565153 3.255989 1.077206 0.000000 11 C 3.510551 1.316412 2.073708 4.338064 4.873231 12 H 4.298150 2.091300 2.417909 5.006839 5.559105 13 H 3.766222 2.094181 3.043406 4.932159 5.468497 14 C 2.641871 3.698848 3.192627 1.316562 2.073181 15 H 2.454628 3.807300 3.394034 2.092249 3.042289 16 H 3.712569 4.493937 3.807942 2.092050 2.416295 11 12 13 14 15 11 C 0.000000 12 H 1.073490 0.000000 13 H 1.074785 1.824569 0.000000 14 C 4.820191 5.275319 5.538761 0.000000 15 H 4.721744 5.094085 5.401085 1.074456 0.000000 16 H 5.637556 5.991598 6.438468 1.073450 1.825379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.702640 0.958642 -0.262668 2 1 0 0.536068 1.327126 -1.271850 3 1 0 1.363164 1.659241 0.236019 4 6 0 -0.659768 0.916830 0.482233 5 1 0 -1.010532 1.936568 0.616158 6 1 0 -0.515635 0.482845 1.464618 7 6 0 1.352356 -0.401752 -0.318178 8 1 0 0.773838 -1.172830 -0.794067 9 6 0 -1.697196 0.135531 -0.286949 10 1 0 -1.957237 0.540077 -1.250844 11 6 0 2.536880 -0.683864 0.182078 12 1 0 2.954053 -1.671323 0.124873 13 1 0 3.141056 0.060474 0.667974 14 6 0 -2.274521 -0.970657 0.133026 15 1 0 -2.040887 -1.403228 1.088407 16 1 0 -3.006233 -1.487321 -0.458540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0008768 1.9312032 1.6601512 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 217.6621906318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692660892 A.U. after 10 cycles Convg = 0.4420D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089481 0.000002940 -0.000070249 2 1 -0.000012617 0.000019975 0.000024093 3 1 0.000028498 -0.000014279 0.000074141 4 6 0.000051430 0.000129326 -0.000060489 5 1 0.000005031 -0.000036617 -0.000006632 6 1 -0.000035813 -0.000053763 -0.000014836 7 6 -0.000010045 -0.000076491 -0.000044592 8 1 -0.000035369 0.000047930 0.000034222 9 6 -0.000102167 0.000048401 0.000035812 10 1 0.000022973 -0.000007231 -0.000031171 11 6 0.000183887 0.000031536 0.000022803 12 1 -0.000016011 -0.000006922 0.000019814 13 1 -0.000050090 0.000013492 0.000022281 14 6 0.000080846 -0.000132245 0.000021032 15 1 -0.000004071 0.000021644 -0.000026278 16 1 -0.000017000 0.000012305 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183887 RMS 0.000054583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139529 RMS 0.000035459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.41D-01 RLast= 4.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00249 0.00260 0.01264 0.01704 Eigenvalues --- 0.02668 0.02682 0.02712 0.03693 0.04005 Eigenvalues --- 0.04628 0.05238 0.05362 0.09054 0.09491 Eigenvalues --- 0.12707 0.13018 0.14534 0.15989 0.15999 Eigenvalues --- 0.16001 0.16023 0.16032 0.20323 0.21888 Eigenvalues --- 0.22001 0.23017 0.27415 0.28539 0.30164 Eigenvalues --- 0.36705 0.37218 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37244 0.37282 0.37630 Eigenvalues --- 0.53939 0.610641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28881262D-07. Quartic linear search produced a step of -0.05369. Iteration 1 RMS(Cart)= 0.00181674 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 -0.00002 0.00001 -0.00005 -0.00004 2.05445 R2 2.04913 0.00001 0.00001 0.00001 0.00002 2.04915 R3 2.93533 -0.00008 -0.00005 -0.00026 -0.00031 2.93503 R4 2.85085 -0.00007 -0.00002 -0.00020 -0.00022 2.85063 R5 2.05350 0.00002 0.00001 0.00004 0.00005 2.05355 R6 2.04772 0.00001 0.00000 0.00005 0.00005 2.04777 R7 2.85238 -0.00006 0.00002 -0.00023 -0.00021 2.85217 R8 2.03153 0.00002 0.00001 0.00004 0.00005 2.03159 R9 2.48766 -0.00014 -0.00005 -0.00018 -0.00023 2.48742 R10 2.03562 0.00003 0.00000 0.00008 0.00008 2.03571 R11 2.48794 -0.00011 -0.00005 -0.00014 -0.00019 2.48775 R12 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02858 R13 2.03105 0.00001 0.00000 0.00003 0.00003 2.03108 R14 2.03043 0.00000 0.00001 0.00000 0.00000 2.03043 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87679 0.00000 0.00002 -0.00004 -0.00001 1.87678 A2 1.89641 0.00000 -0.00003 -0.00021 -0.00024 1.89617 A3 1.91502 0.00002 -0.00010 0.00016 0.00006 1.91508 A4 1.90829 -0.00004 0.00002 -0.00031 -0.00029 1.90800 A5 1.91474 0.00007 0.00007 0.00057 0.00064 1.91538 A6 1.95101 -0.00005 0.00002 -0.00017 -0.00015 1.95085 A7 1.89332 -0.00003 -0.00002 -0.00037 -0.00039 1.89293 A8 1.90591 -0.00004 -0.00003 -0.00012 -0.00015 1.90576 A9 1.95238 0.00000 -0.00003 0.00011 0.00007 1.95245 A10 1.88288 0.00000 0.00001 -0.00009 -0.00008 1.88279 A11 1.90359 0.00001 0.00006 -0.00017 -0.00010 1.90349 A12 1.92421 0.00005 0.00002 0.00062 0.00063 1.92485 A13 2.01675 0.00001 -0.00001 0.00003 0.00002 2.01677 A14 2.17340 -0.00001 0.00000 0.00003 0.00003 2.17343 A15 2.09293 -0.00001 -0.00001 -0.00006 -0.00006 2.09287 A16 2.01254 -0.00002 0.00001 -0.00013 -0.00012 2.01241 A17 2.18186 0.00004 0.00001 0.00020 0.00021 2.18208 A18 2.08877 -0.00002 -0.00003 -0.00006 -0.00009 2.08869 A19 2.12534 0.00000 -0.00002 0.00005 0.00003 2.12537 A20 2.12846 0.00002 0.00001 0.00015 0.00015 2.12861 A21 2.02938 -0.00003 0.00001 -0.00019 -0.00018 2.02920 A22 2.12534 0.00001 0.00000 0.00010 0.00010 2.12544 A23 2.12647 0.00001 -0.00001 0.00010 0.00009 2.12657 A24 2.03137 -0.00003 0.00001 -0.00020 -0.00020 2.03117 D1 -1.16526 -0.00001 -0.00011 -0.00093 -0.00104 -1.16631 D2 3.07005 0.00002 -0.00009 -0.00055 -0.00064 3.06941 D3 0.93519 -0.00002 -0.00007 -0.00131 -0.00139 0.93380 D4 0.87839 -0.00003 -0.00009 -0.00127 -0.00136 0.87703 D5 -1.16948 0.00000 -0.00007 -0.00088 -0.00096 -1.17043 D6 2.97885 -0.00004 -0.00005 -0.00165 -0.00170 2.97714 D7 3.00202 0.00001 0.00003 -0.00088 -0.00085 3.00117 D8 0.95415 0.00004 0.00005 -0.00050 -0.00045 0.95370 D9 -1.18071 0.00000 0.00007 -0.00126 -0.00120 -1.18191 D10 -1.08597 0.00001 0.00034 -0.00325 -0.00291 -1.08888 D11 2.07104 0.00003 0.00097 -0.00280 -0.00182 2.06922 D12 3.13902 -0.00005 0.00033 -0.00364 -0.00331 3.13572 D13 0.01284 -0.00002 0.00097 -0.00319 -0.00222 0.01062 D14 1.01912 -0.00002 0.00024 -0.00352 -0.00328 1.01585 D15 -2.10706 0.00001 0.00087 -0.00307 -0.00219 -2.10925 D16 -1.09179 0.00001 -0.00038 0.00202 0.00164 -1.09015 D17 2.04419 0.00001 -0.00086 0.00271 0.00184 2.04604 D18 1.00266 -0.00002 -0.00039 0.00152 0.00113 1.00378 D19 -2.14455 -0.00002 -0.00087 0.00221 0.00133 -2.14321 D20 3.06703 0.00002 -0.00033 0.00167 0.00134 3.06837 D21 -0.08018 0.00002 -0.00081 0.00236 0.00154 -0.07863 D22 3.13239 -0.00003 -0.00059 -0.00012 -0.00070 3.13169 D23 -0.01178 0.00003 -0.00018 0.00088 0.00070 -0.01108 D24 0.00684 0.00000 0.00007 0.00035 0.00042 0.00726 D25 -3.13733 0.00006 0.00048 0.00135 0.00183 -3.13550 D26 0.00635 -0.00002 0.00012 -0.00067 -0.00055 0.00580 D27 -3.13896 0.00001 0.00050 -0.00080 -0.00030 -3.13926 D28 -3.14108 -0.00003 -0.00038 0.00005 -0.00034 -3.14142 D29 -0.00321 0.00000 0.00000 -0.00009 -0.00008 -0.00329 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006010 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-3.563795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236584 1.440105 -0.053710 2 1 0 -0.226973 1.219737 -0.391434 3 1 0 -1.729753 0.494149 0.140714 4 6 0 -1.151938 2.256084 1.265110 5 1 0 -0.737055 1.616400 2.039432 6 1 0 -2.151009 2.543423 1.570970 7 6 0 -1.980828 2.191111 -1.129643 8 1 0 -1.572431 3.150114 -1.392888 9 6 0 -0.278869 3.478060 1.115050 10 1 0 0.753864 3.280140 0.881043 11 6 0 -3.071426 1.756339 -1.724776 12 1 0 -3.571130 2.332500 -2.480218 13 1 0 -3.510881 0.805674 -1.483284 14 6 0 -0.691435 4.721681 1.242605 15 1 0 -1.713436 4.957746 1.475518 16 1 0 -0.024959 5.554596 1.122769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087168 0.000000 3 H 1.084365 1.751573 0.000000 4 C 1.553149 2.161878 2.168537 0.000000 5 H 2.159133 2.515281 2.418684 1.086692 0.000000 6 H 2.166349 3.050424 2.534287 1.083631 1.754450 7 C 1.508490 2.136475 2.134602 2.534980 3.452579 8 H 2.197800 2.557249 3.070966 2.835675 3.851098 9 C 2.537022 2.715182 3.458052 1.509302 2.128426 10 H 2.867295 2.612758 3.805022 2.197335 2.516493 11 C 2.501821 3.186950 2.621690 3.587979 4.431494 12 H 3.483448 4.096906 3.693167 4.459351 5.382566 13 H 2.760183 3.485346 2.430398 3.901534 4.556415 14 C 3.570205 3.892226 4.490467 2.508334 3.206211 15 H 3.865194 4.434838 4.658933 2.767404 3.526458 16 H 4.447604 4.596154 5.429446 3.488628 4.105696 6 7 8 9 10 6 H 0.000000 7 C 2.728809 0.000000 8 H 3.080143 1.075069 0.000000 9 C 2.141569 3.097023 2.840881 0.000000 10 H 3.075229 3.564742 3.255659 1.077250 0.000000 11 C 3.511212 1.316288 2.073583 4.339045 4.872895 12 H 4.298064 2.091197 2.417763 5.007719 5.558927 13 H 3.767956 2.094173 3.043379 4.933446 5.468188 14 C 2.642534 3.700525 3.192460 1.316463 2.073079 15 H 2.455511 3.809545 3.393400 2.092221 3.042257 16 H 3.713238 4.495755 3.808508 2.092016 2.416226 11 12 13 14 15 11 C 0.000000 12 H 1.073479 0.000000 13 H 1.074803 1.824473 0.000000 14 C 4.823169 5.278280 5.542099 0.000000 15 H 4.725994 5.098116 5.406016 1.074458 0.000000 16 H 5.640588 5.994893 6.441694 1.073451 1.825271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.702770 0.957950 -0.262580 2 1 0 0.535856 1.325612 -1.271985 3 1 0 1.362654 1.659506 0.235638 4 6 0 -0.659524 0.916160 0.482190 5 1 0 -1.009858 1.936084 0.616064 6 1 0 -0.515227 0.482358 1.464662 7 6 0 1.352687 -0.402261 -0.317119 8 1 0 0.773039 -1.174531 -0.789750 9 6 0 -1.697134 0.135557 -0.287235 10 1 0 -1.955861 0.539843 -1.251642 11 6 0 2.538113 -0.683270 0.181292 12 1 0 2.955159 -1.670850 0.125455 13 1 0 3.142891 0.061741 0.665445 14 6 0 -2.276313 -0.969497 0.132865 15 1 0 -2.043941 -1.402080 1.088551 16 1 0 -3.008306 -1.485519 -0.458916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098717 1.9297699 1.6593965 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 217.6619440389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661193 A.U. after 9 cycles Convg = 0.1430D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012504 -0.000011728 -0.000049880 2 1 0.000000013 -0.000001691 -0.000000848 3 1 -0.000001205 0.000001664 -0.000005839 4 6 0.000037189 0.000033690 0.000017419 5 1 0.000000960 -0.000005740 0.000012979 6 1 0.000005215 0.000004157 -0.000000201 7 6 0.000018109 -0.000012163 0.000036212 8 1 0.000018446 -0.000001093 -0.000005117 9 6 -0.000033601 -0.000017466 0.000029072 10 1 -0.000002879 -0.000009594 -0.000012466 11 6 -0.000031473 0.000010305 0.000005296 12 1 -0.000004583 -0.000004574 -0.000004755 13 1 0.000006165 -0.000008323 -0.000016849 14 6 0.000011267 0.000012637 0.000008138 15 1 -0.000005653 0.000006776 -0.000006756 16 1 -0.000005467 0.000003144 -0.000006405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049880 RMS 0.000016279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050362 RMS 0.000011419 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 8.45D-01 RLast= 8.64D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00258 0.00263 0.01328 0.01701 Eigenvalues --- 0.02660 0.02703 0.02898 0.03729 0.04173 Eigenvalues --- 0.04537 0.05231 0.05353 0.09026 0.09317 Eigenvalues --- 0.12508 0.12958 0.14157 0.15967 0.16000 Eigenvalues --- 0.16001 0.16025 0.16107 0.20122 0.21424 Eigenvalues --- 0.22000 0.22920 0.26887 0.28540 0.31423 Eigenvalues --- 0.36667 0.37146 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37269 0.37282 0.37731 Eigenvalues --- 0.53969 0.622461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.49884469D-08. Quartic linear search produced a step of -0.13407. Iteration 1 RMS(Cart)= 0.00062389 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00000 0.00000 0.00000 0.00001 2.05446 R2 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R3 2.93503 0.00005 0.00004 0.00009 0.00013 2.93516 R4 2.85063 -0.00002 0.00003 -0.00014 -0.00011 2.85053 R5 2.05355 0.00001 -0.00001 0.00005 0.00004 2.05359 R6 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04777 R7 2.85217 -0.00003 0.00003 -0.00014 -0.00012 2.85205 R8 2.03159 0.00001 -0.00001 0.00003 0.00002 2.03161 R9 2.48742 0.00003 0.00003 -0.00003 0.00000 2.48743 R10 2.03571 0.00000 -0.00001 0.00003 0.00002 2.03572 R11 2.48775 0.00002 0.00003 -0.00004 -0.00001 2.48774 R12 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R13 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R14 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87678 0.00000 0.00000 -0.00001 -0.00001 1.87677 A2 1.89617 0.00000 0.00003 -0.00006 -0.00003 1.89613 A3 1.91508 0.00000 -0.00001 -0.00001 -0.00002 1.91506 A4 1.90800 0.00001 0.00004 -0.00001 0.00002 1.90803 A5 1.91538 0.00000 -0.00009 0.00017 0.00008 1.91546 A6 1.95085 -0.00001 0.00002 -0.00007 -0.00005 1.95080 A7 1.89293 0.00000 0.00005 -0.00002 0.00003 1.89296 A8 1.90576 0.00000 0.00002 -0.00007 -0.00005 1.90571 A9 1.95245 0.00000 -0.00001 0.00002 0.00001 1.95246 A10 1.88279 0.00000 0.00001 -0.00004 -0.00003 1.88277 A11 1.90349 0.00000 0.00001 0.00006 0.00008 1.90357 A12 1.92485 -0.00001 -0.00009 0.00005 -0.00004 1.92481 A13 2.01677 -0.00002 0.00000 -0.00011 -0.00011 2.01666 A14 2.17343 0.00002 0.00000 0.00010 0.00010 2.17353 A15 2.09287 0.00000 0.00001 0.00001 0.00002 2.09289 A16 2.01241 -0.00002 0.00002 -0.00015 -0.00013 2.01228 A17 2.18208 0.00002 -0.00003 0.00016 0.00013 2.18221 A18 2.08869 0.00000 0.00001 -0.00001 0.00000 2.08868 A19 2.12537 0.00001 0.00000 0.00004 0.00004 2.12541 A20 2.12861 0.00000 -0.00002 0.00006 0.00004 2.12865 A21 2.02920 -0.00001 0.00002 -0.00011 -0.00008 2.02912 A22 2.12544 0.00000 -0.00001 0.00005 0.00004 2.12548 A23 2.12657 0.00000 -0.00001 0.00005 0.00003 2.12660 A24 2.03117 -0.00001 0.00003 -0.00010 -0.00007 2.03110 D1 -1.16631 0.00000 0.00014 0.00049 0.00063 -1.16568 D2 3.06941 0.00000 0.00009 0.00059 0.00067 3.07008 D3 0.93380 0.00001 0.00019 0.00057 0.00075 0.93455 D4 0.87703 0.00000 0.00018 0.00044 0.00062 0.87765 D5 -1.17043 0.00000 0.00013 0.00054 0.00066 -1.16977 D6 2.97714 0.00001 0.00023 0.00051 0.00074 2.97789 D7 3.00117 0.00000 0.00011 0.00059 0.00070 3.00187 D8 0.95370 0.00000 0.00006 0.00069 0.00075 0.95444 D9 -1.18191 0.00001 0.00016 0.00067 0.00083 -1.18108 D10 -1.08888 0.00000 0.00039 -0.00022 0.00017 -1.08870 D11 2.06922 0.00000 0.00024 -0.00036 -0.00012 2.06910 D12 3.13572 0.00000 0.00044 -0.00030 0.00014 3.13586 D13 0.01062 0.00000 0.00030 -0.00045 -0.00015 0.01047 D14 1.01585 0.00000 0.00044 -0.00035 0.00009 1.01594 D15 -2.10925 0.00000 0.00029 -0.00050 -0.00020 -2.10945 D16 -1.09015 0.00000 -0.00022 0.00029 0.00007 -1.09008 D17 2.04604 -0.00001 -0.00025 -0.00022 -0.00047 2.04557 D18 1.00378 0.00001 -0.00015 0.00032 0.00016 1.00395 D19 -2.14321 0.00000 -0.00018 -0.00019 -0.00037 -2.14358 D20 3.06837 0.00000 -0.00018 0.00034 0.00016 3.06852 D21 -0.07863 0.00000 -0.00021 -0.00017 -0.00038 -0.07901 D22 3.13169 0.00000 0.00009 0.00016 0.00025 3.13194 D23 -0.01108 -0.00001 -0.00009 -0.00018 -0.00028 -0.01136 D24 0.00726 0.00000 -0.00006 0.00000 -0.00005 0.00721 D25 -3.13550 -0.00002 -0.00025 -0.00033 -0.00058 -3.13608 D26 0.00580 0.00000 0.00007 -0.00001 0.00007 0.00586 D27 -3.13926 0.00001 0.00004 0.00040 0.00044 -3.13882 D28 -3.14142 -0.00001 0.00005 -0.00054 -0.00049 3.14128 D29 -0.00329 0.00000 0.00001 -0.00012 -0.00011 -0.00340 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001823 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-3.989613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236668 1.439862 -0.053494 2 1 0 -0.227137 1.219163 -0.391254 3 1 0 -1.730140 0.494061 0.140931 4 6 0 -1.151661 2.255843 1.265381 5 1 0 -0.736348 1.616219 2.039556 6 1 0 -2.150694 2.542915 1.571621 7 6 0 -1.980612 2.191203 -1.129322 8 1 0 -1.571682 3.150004 -1.392527 9 6 0 -0.279059 3.478038 1.115000 10 1 0 0.753595 3.280301 0.880453 11 6 0 -3.071301 1.756925 -1.724653 12 1 0 -3.570633 2.333279 -2.480199 13 1 0 -3.511001 0.806257 -1.483601 14 6 0 -0.691884 4.721595 1.242283 15 1 0 -1.713904 4.957536 1.475276 16 1 0 -0.025713 5.554661 1.121804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087172 0.000000 3 H 1.084368 1.751574 0.000000 4 C 1.553217 2.161918 2.168617 0.000000 5 H 2.159232 2.515111 2.419015 1.086716 0.000000 6 H 2.166372 3.050454 2.534076 1.083633 1.754453 7 C 1.508433 2.136418 2.134613 2.534944 3.452621 8 H 2.197687 2.557049 3.070934 2.835563 3.850905 9 C 2.537037 2.715513 3.458115 1.509241 2.128447 10 H 2.867163 2.612922 3.805123 2.197199 2.516470 11 C 2.501835 3.186913 2.621820 3.588070 4.431825 12 H 3.483458 4.096817 3.693299 4.459461 5.382893 13 H 2.760299 3.485323 2.430645 3.901883 4.557123 14 C 3.570098 3.892488 4.490322 2.508358 3.206397 15 H 3.865090 4.435069 4.658684 2.767547 3.526815 16 H 4.447394 4.596353 5.429259 3.488635 4.105923 6 7 8 9 10 6 H 0.000000 7 C 2.729052 0.000000 8 H 3.080581 1.075081 0.000000 9 C 2.141489 3.096483 2.840101 0.000000 10 H 3.075117 3.563877 3.254279 1.077259 0.000000 11 C 3.511513 1.316290 2.073604 4.338488 4.872072 12 H 4.298537 2.091225 2.417825 5.007034 5.557858 13 H 3.768394 2.094201 3.043420 4.933213 5.467762 14 C 2.642581 3.699758 3.191577 1.316457 2.073080 15 H 2.455699 3.808892 3.392888 2.092246 3.042282 16 H 3.713286 4.494669 3.807132 2.092032 2.416255 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.074808 1.824434 0.000000 14 C 4.822199 5.277132 5.541456 0.000000 15 H 4.725038 5.097053 5.405333 1.074467 0.000000 16 H 5.639214 5.993179 6.440708 1.073452 1.825237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.702835 0.958205 -0.262467 2 1 0 0.536197 1.326029 -1.271864 3 1 0 1.362748 1.659580 0.235972 4 6 0 -0.659703 0.916575 0.482006 5 1 0 -1.010223 1.936526 0.615373 6 1 0 -0.515544 0.483243 1.464707 7 6 0 1.352377 -0.402121 -0.317069 8 1 0 0.772582 -1.174071 -0.790071 9 6 0 -1.696947 0.135413 -0.287227 10 1 0 -1.955364 0.539208 -1.251933 11 6 0 2.537687 -0.683598 0.181358 12 1 0 2.954528 -1.671251 0.125241 13 1 0 3.142841 0.061178 0.665412 14 6 0 -2.275769 -0.969787 0.132962 15 1 0 -2.043392 -1.402173 1.088745 16 1 0 -3.007244 -1.486385 -0.458959 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069902 1.9303970 1.6596776 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 217.6669972683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661217 A.U. after 8 cycles Convg = 0.2134D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009239 -0.000007097 -0.000009043 2 1 -0.000000518 0.000000578 -0.000000844 3 1 -0.000001328 0.000006852 -0.000000603 4 6 -0.000005779 0.000000135 0.000033167 5 1 -0.000002830 0.000002263 -0.000003001 6 1 0.000001769 0.000001038 -0.000001049 7 6 0.000018973 0.000002557 -0.000003426 8 1 -0.000005317 -0.000001396 0.000003304 9 6 0.000011112 -0.000018616 -0.000020858 10 1 0.000002243 0.000002312 0.000008891 11 6 -0.000016060 -0.000013401 -0.000021449 12 1 -0.000002827 0.000004122 0.000004141 13 1 -0.000001182 0.000002988 0.000005648 14 6 -0.000010333 0.000022428 -0.000005554 15 1 0.000000236 -0.000002045 0.000006622 16 1 0.000002602 -0.000002720 0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033167 RMS 0.000009730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023978 RMS 0.000005883 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 6.07D-01 RLast= 2.51D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00258 0.00278 0.01506 0.01698 Eigenvalues --- 0.02670 0.02716 0.03282 0.03869 0.04242 Eigenvalues --- 0.04643 0.05231 0.05352 0.08930 0.09117 Eigenvalues --- 0.12449 0.12921 0.14366 0.15967 0.16001 Eigenvalues --- 0.16009 0.16021 0.16122 0.20084 0.21621 Eigenvalues --- 0.22210 0.22762 0.26617 0.28541 0.30664 Eigenvalues --- 0.36693 0.37118 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37260 0.37372 0.37745 Eigenvalues --- 0.53942 0.621181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.28189. Iteration 1 RMS(Cart)= 0.00020699 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00000 0.00000 0.00000 -0.00001 2.05445 R2 2.04916 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R3 2.93516 0.00002 -0.00004 0.00011 0.00008 2.93523 R4 2.85053 0.00001 0.00003 -0.00001 0.00002 2.85054 R5 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05359 R6 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R7 2.85205 0.00001 0.00003 -0.00003 0.00001 2.85206 R8 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 R9 2.48743 0.00002 0.00000 0.00005 0.00004 2.48747 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48774 0.00002 0.00000 0.00003 0.00004 2.48778 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R14 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87677 0.00000 0.00000 0.00002 0.00002 1.87679 A2 1.89613 0.00000 0.00001 0.00001 0.00002 1.89615 A3 1.91506 0.00000 0.00000 0.00002 0.00002 1.91508 A4 1.90803 -0.00001 -0.00001 -0.00003 -0.00003 1.90799 A5 1.91546 -0.00001 -0.00002 -0.00003 -0.00005 1.91541 A6 1.95080 0.00001 0.00001 0.00001 0.00002 1.95082 A7 1.89296 0.00000 -0.00001 0.00001 0.00000 1.89296 A8 1.90571 0.00000 0.00001 -0.00002 0.00000 1.90570 A9 1.95246 0.00000 0.00000 -0.00001 -0.00002 1.95245 A10 1.88277 0.00000 0.00001 0.00000 0.00001 1.88278 A11 1.90357 0.00000 -0.00002 0.00004 0.00001 1.90358 A12 1.92481 0.00000 0.00001 -0.00002 -0.00001 1.92480 A13 2.01666 0.00000 0.00003 -0.00003 0.00001 2.01666 A14 2.17353 0.00000 -0.00003 0.00002 0.00000 2.17353 A15 2.09289 0.00000 0.00000 0.00000 0.00000 2.09288 A16 2.01228 0.00000 0.00004 -0.00002 0.00001 2.01230 A17 2.18221 0.00000 -0.00004 0.00002 -0.00001 2.18219 A18 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A19 2.12541 0.00000 -0.00001 0.00001 0.00000 2.12541 A20 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12863 A21 2.02912 0.00000 0.00002 -0.00001 0.00001 2.02914 A22 2.12548 0.00000 -0.00001 0.00001 -0.00001 2.12548 A23 2.12660 0.00000 -0.00001 0.00000 -0.00001 2.12659 A24 2.03110 0.00000 0.00002 0.00000 0.00002 2.03112 D1 -1.16568 0.00000 -0.00018 -0.00002 -0.00020 -1.16587 D2 3.07008 0.00000 -0.00019 -0.00002 -0.00021 3.06988 D3 0.93455 0.00000 -0.00021 0.00003 -0.00018 0.93437 D4 0.87765 0.00000 -0.00017 -0.00001 -0.00018 0.87747 D5 -1.16977 0.00000 -0.00019 -0.00001 -0.00019 -1.16996 D6 2.97789 0.00000 -0.00021 0.00004 -0.00017 2.97772 D7 3.00187 0.00000 -0.00020 -0.00005 -0.00025 3.00162 D8 0.95444 0.00000 -0.00021 -0.00005 -0.00026 0.95418 D9 -1.18108 0.00000 -0.00023 -0.00001 -0.00024 -1.18132 D10 -1.08870 0.00000 -0.00005 0.00009 0.00004 -1.08866 D11 2.06910 0.00000 0.00003 0.00021 0.00025 2.06934 D12 3.13586 0.00000 -0.00004 0.00008 0.00004 3.13590 D13 0.01047 0.00000 0.00004 0.00020 0.00024 0.01071 D14 1.01594 0.00000 -0.00003 0.00012 0.00010 1.01603 D15 -2.10945 0.00000 0.00006 0.00024 0.00030 -2.10915 D16 -1.09008 0.00000 -0.00002 -0.00010 -0.00012 -1.09020 D17 2.04557 0.00000 0.00013 -0.00002 0.00011 2.04568 D18 1.00395 0.00000 -0.00005 -0.00007 -0.00012 1.00383 D19 -2.14358 0.00000 0.00010 0.00001 0.00011 -2.14347 D20 3.06852 0.00000 -0.00004 -0.00006 -0.00010 3.06842 D21 -0.07901 0.00000 0.00011 0.00002 0.00013 -0.07888 D22 3.13194 -0.00001 -0.00007 -0.00018 -0.00025 3.13169 D23 -0.01136 0.00000 0.00008 -0.00012 -0.00004 -0.01140 D24 0.00721 0.00000 0.00001 -0.00005 -0.00004 0.00717 D25 -3.13608 0.00001 0.00016 0.00001 0.00017 -3.13591 D26 0.00586 0.00000 -0.00002 0.00001 -0.00001 0.00585 D27 -3.13882 -0.00001 -0.00013 -0.00006 -0.00019 -3.13900 D28 3.14128 0.00001 0.00014 0.00009 0.00023 3.14150 D29 -0.00340 0.00000 0.00003 0.00002 0.00005 -0.00335 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-8.803003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6405 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7249 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3219 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7479 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7725 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4586 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1889 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8679 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8746 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.0663 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2833 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.546 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.5341 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.9135 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.2952 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.0311 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6728 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7772 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.9626 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2602 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7811 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8453 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3734 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.7885 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.9029 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 53.546 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.2858 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -67.0229 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 170.6203 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 171.9944 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 54.6857 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -67.6712 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -62.3781 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 118.5505 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 179.6715 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 0.6001 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 58.2088 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -120.8627 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -62.4571 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 117.2025 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 57.522 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -122.8183 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 175.8133 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -4.527 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 179.4467 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -0.6507 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.4132 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.6842 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 0.3359 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.8409 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9818 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236668 1.439862 -0.053494 2 1 0 -0.227137 1.219163 -0.391254 3 1 0 -1.730140 0.494061 0.140931 4 6 0 -1.151661 2.255843 1.265381 5 1 0 -0.736348 1.616219 2.039556 6 1 0 -2.150694 2.542915 1.571621 7 6 0 -1.980612 2.191203 -1.129322 8 1 0 -1.571682 3.150004 -1.392527 9 6 0 -0.279059 3.478038 1.115000 10 1 0 0.753595 3.280301 0.880453 11 6 0 -3.071301 1.756925 -1.724653 12 1 0 -3.570633 2.333279 -2.480199 13 1 0 -3.511001 0.806257 -1.483601 14 6 0 -0.691884 4.721595 1.242283 15 1 0 -1.713904 4.957536 1.475276 16 1 0 -0.025713 5.554661 1.121804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087172 0.000000 3 H 1.084368 1.751574 0.000000 4 C 1.553217 2.161918 2.168617 0.000000 5 H 2.159232 2.515111 2.419015 1.086716 0.000000 6 H 2.166372 3.050454 2.534076 1.083633 1.754453 7 C 1.508433 2.136418 2.134613 2.534944 3.452621 8 H 2.197687 2.557049 3.070934 2.835563 3.850905 9 C 2.537037 2.715513 3.458115 1.509241 2.128447 10 H 2.867163 2.612922 3.805123 2.197199 2.516470 11 C 2.501835 3.186913 2.621820 3.588070 4.431825 12 H 3.483458 4.096817 3.693299 4.459461 5.382893 13 H 2.760299 3.485323 2.430645 3.901883 4.557123 14 C 3.570098 3.892488 4.490322 2.508358 3.206397 15 H 3.865090 4.435069 4.658684 2.767547 3.526815 16 H 4.447394 4.596353 5.429259 3.488635 4.105923 6 7 8 9 10 6 H 0.000000 7 C 2.729052 0.000000 8 H 3.080581 1.075081 0.000000 9 C 2.141489 3.096483 2.840101 0.000000 10 H 3.075117 3.563877 3.254279 1.077259 0.000000 11 C 3.511513 1.316290 2.073604 4.338488 4.872072 12 H 4.298537 2.091225 2.417825 5.007034 5.557858 13 H 3.768394 2.094201 3.043420 4.933213 5.467762 14 C 2.642581 3.699758 3.191577 1.316457 2.073080 15 H 2.455699 3.808892 3.392888 2.092246 3.042282 16 H 3.713286 4.494669 3.807132 2.092032 2.416255 11 12 13 14 15 11 C 0.000000 12 H 1.073483 0.000000 13 H 1.074808 1.824434 0.000000 14 C 4.822199 5.277132 5.541456 0.000000 15 H 4.725038 5.097053 5.405333 1.074467 0.000000 16 H 5.639214 5.993179 6.440708 1.073452 1.825237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.702835 0.958205 -0.262467 2 1 0 0.536197 1.326029 -1.271864 3 1 0 1.362748 1.659580 0.235972 4 6 0 -0.659703 0.916575 0.482006 5 1 0 -1.010223 1.936526 0.615373 6 1 0 -0.515544 0.483243 1.464707 7 6 0 1.352377 -0.402121 -0.317069 8 1 0 0.772582 -1.174071 -0.790071 9 6 0 -1.696947 0.135413 -0.287227 10 1 0 -1.955364 0.539208 -1.251933 11 6 0 2.537687 -0.683598 0.181358 12 1 0 2.954528 -1.671251 0.125241 13 1 0 3.142841 0.061178 0.665412 14 6 0 -2.275769 -0.969787 0.132962 15 1 0 -2.043392 -1.402173 1.088745 16 1 0 -3.007244 -1.486385 -0.458959 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069902 1.9303970 1.6596776 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11576 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59665 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01323 2.08160 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462640 0.383746 0.393970 0.248856 -0.044839 -0.041345 2 H 0.383746 0.514270 -0.023284 -0.048723 -0.000459 0.003158 3 H 0.393970 -0.023284 0.491658 -0.037507 -0.002191 -0.000746 4 C 0.248856 -0.048723 -0.037507 5.455962 0.386854 0.388731 5 H -0.044839 -0.000459 -0.002191 0.386854 0.503831 -0.021921 6 H -0.041345 0.003158 -0.000746 0.388731 -0.021921 0.489425 7 C 0.265650 -0.048376 -0.050603 -0.090478 0.004086 -0.000314 8 H -0.039532 -0.000047 0.002172 -0.001729 0.000020 0.000339 9 C -0.091477 -0.001454 0.003525 0.270166 -0.048694 -0.048855 10 H 0.000039 0.001979 -0.000037 -0.040635 -0.000655 0.002209 11 C -0.080361 0.000663 0.001973 0.000542 -0.000026 0.000862 12 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 13 H -0.001840 0.000083 0.002396 0.000012 -0.000001 0.000046 14 C 0.000614 0.000180 -0.000048 -0.078900 0.001060 0.001850 15 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002247 16 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265650 -0.039532 -0.091477 0.000039 -0.080361 0.002671 2 H -0.048376 -0.000047 -0.001454 0.001979 0.000663 -0.000066 3 H -0.050603 0.002172 0.003525 -0.000037 0.001973 0.000058 4 C -0.090478 -0.001729 0.270166 -0.040635 0.000542 -0.000070 5 H 0.004086 0.000020 -0.048694 -0.000655 -0.000026 0.000001 6 H -0.000314 0.000339 -0.048855 0.002209 0.000862 -0.000011 7 C 5.290730 0.394986 -0.000175 0.000154 0.544572 -0.051775 8 H 0.394986 0.441868 0.004261 0.000078 -0.038967 -0.001941 9 C -0.000175 0.004261 5.288893 0.397756 0.000198 0.000001 10 H 0.000154 0.000078 0.397756 0.460411 0.000000 0.000000 11 C 0.544572 -0.038967 0.000198 0.000000 5.195722 0.396780 12 H -0.051775 -0.001941 0.000001 0.000000 0.396780 0.467848 13 H -0.054819 0.002189 -0.000001 0.000000 0.399799 -0.021973 14 C 0.000109 0.001675 0.541981 -0.041058 0.000054 0.000000 15 H 0.000066 0.000050 -0.054379 0.002299 0.000004 0.000000 16 H 0.000002 0.000035 -0.051578 -0.002096 0.000000 0.000000 13 14 15 16 1 C -0.001840 0.000614 0.000001 -0.000071 2 H 0.000083 0.000180 0.000006 0.000000 3 H 0.002396 -0.000048 0.000000 0.000001 4 C 0.000012 -0.078900 -0.001786 0.002579 5 H -0.000001 0.001060 0.000055 -0.000063 6 H 0.000046 0.001850 0.002247 0.000054 7 C -0.054819 0.000109 0.000066 0.000002 8 H 0.002189 0.001675 0.000050 0.000035 9 C -0.000001 0.541981 -0.054379 -0.051578 10 H 0.000000 -0.041058 0.002299 -0.002096 11 C 0.399799 0.000054 0.000004 0.000000 12 H -0.021973 0.000000 0.000000 0.000000 13 H 0.472548 0.000000 0.000000 0.000000 14 C 0.000000 5.195640 0.399408 0.395995 15 H 0.000000 0.399408 0.464955 -0.021371 16 H 0.000000 0.395995 -0.021371 0.466345 Mulliken atomic charges: 1 1 C -0.458720 2 H 0.218324 3 H 0.218666 4 C -0.453873 5 H 0.222942 6 H 0.224271 7 C -0.203817 8 H 0.234543 9 C -0.210169 10 H 0.219556 11 C -0.421815 12 H 0.208478 13 H 0.201563 14 C -0.418561 15 H 0.208446 16 H 0.210167 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021731 2 H 0.000000 3 H 0.000000 4 C -0.006660 5 H 0.000000 6 H 0.000000 7 C 0.030727 8 H 0.000000 9 C 0.009387 10 H 0.000000 11 C -0.011774 12 H 0.000000 13 H 0.000000 14 C 0.000052 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2968 Z= -0.0520 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4377 ZZ= -39.2184 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4643 ZZ= -0.3164 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7593 YYY= -0.4739 ZZZ= -0.0862 XYY= 0.1299 XXY= -4.9264 XXZ= 1.0523 XZZ= -4.0072 YZZ= 0.8150 YYZ= 0.1316 XYZ= 1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7691 YYYY= -212.9192 ZZZZ= -89.9965 XXXY= 11.2219 XXXZ= 30.2749 YYYX= -2.8029 YYYZ= 1.4238 ZZZX= 2.5778 ZZZY= -2.9694 XXYY= -148.5201 XXZZ= -145.8600 YYZZ= -50.9642 XXYZ= 1.3026 YYXZ= -0.0214 ZZXY= 3.3556 N-N= 2.176669972683D+02 E-N=-9.735508930089D+02 KE= 2.312811997406D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||# OPT HF/3-21G GEOM=CONNECTIVITY GFPRINT||Title Card Required||0,1|C,0.1753048022,-1 .1909029592,-0.1789991854|H,1.1848363668,-1.4116019597,-0.5167586615|H ,-0.3181670217,-2.1367035732,0.0154264116|C,0.260312289,-0.3749219647, 1.1398763708|H,0.6756252586,-1.0145462818,1.9140511155|H,-0.7387206904 ,-0.087849583,1.4461157876|C,-0.5686387382,-0.4395618204,-1.2548272547 |H,-0.1597089148,0.5192392098,-1.5180316324|C,1.1329143727,0.847272587 9,0.9894953094|H,2.1655684452,0.6495358722,0.7549480462|C,-1.659327730 4,-0.8738400421,-1.8501582455|H,-2.1586598313,-0.29748609,-2.605703834 1|H,-2.0990278415,-1.8245079807,-1.6091056631|C,0.7200890868,2.0908297 576,1.1167777646|H,-0.3019307226,2.3267706325,1.3497706607|H,1.3862604 6,2.9238963993,0.9962992143||Version=IA32W-G03RevC.01|State=1-A|HF=-23 1.6926612|RMSD=2.134e-009|RMSF=9.730e-006|Dipole=0.0871538,-0.0610512, 0.0813505|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 19:03:07 2015.