Entering Link 1 = C:\G03W\l1.exe PID= 672. 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 27-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Google Drive\Year 3\Labs\Computational\Computa tional Lab\Optimising Reactants and Products2\B3LYP6-31G(d)\Anti\Anti2\react_ant i2_B3LYP631Gd_opt_MO2.chk Default route: MaxDisk=2000MB ----------------------------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity gfinput, iop(6/7=3) ----------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55943 -0.17861 0.50425 H 0.66825 -1.26964 0.56261 H 0.24359 0.1603 1.50167 C -0.55943 0.17861 -0.50425 H -0.66825 1.26964 -0.56261 H -0.24359 -0.1603 -1.50167 C -1.88107 -0.44556 -0.14936 H -1.89665 -1.53684 -0.1173 C -2.99801 0.225 0.13533 H -3.03115 1.31286 0.11825 H -3.92332 -0.28408 0.39186 C 1.88107 0.44556 0.14936 H 1.89665 1.53684 0.1173 C 2.99801 -0.225 -0.13533 H 3.03115 -1.31286 -0.11825 H 3.92332 0.28408 -0.39186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0998 estimate D2E/DX2 ! ! R3 R(1,4) 1.5481 estimate D2E/DX2 ! ! R4 R(1,12) 1.5041 estimate D2E/DX2 ! ! R5 R(4,5) 1.098 estimate D2E/DX2 ! ! R6 R(4,6) 1.0998 estimate D2E/DX2 ! ! R7 R(4,7) 1.5041 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 estimate D2E/DX2 ! ! R9 R(7,9) 1.3335 estimate D2E/DX2 ! ! R10 R(9,10) 1.0885 estimate D2E/DX2 ! ! R11 R(9,11) 1.0868 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.3335 estimate D2E/DX2 ! ! R14 R(14,15) 1.0885 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6472 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6061 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.7427 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1896 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.7837 estimate D2E/DX2 ! ! A6 A(4,1,12) 112.6808 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.6061 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1896 estimate D2E/DX2 ! ! A9 A(1,4,7) 112.6808 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.6472 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.7427 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.7837 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.7362 estimate D2E/DX2 ! ! A14 A(4,7,9) 125.2886 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.9707 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.6487 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8684 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.4824 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.7362 estimate D2E/DX2 ! ! A20 A(1,12,14) 125.2886 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9707 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.6487 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8684 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4824 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -64.078 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 57.4861 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 64.078 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.4359 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -57.4861 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 58.4359 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -176.8732 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 3.9196 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -59.9655 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 120.8273 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 60.6897 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -118.5175 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -60.6897 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 118.5175 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 176.8732 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -3.9196 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 59.9655 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -120.8273 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 0.7134 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.5709 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.897 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.3872 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -0.7134 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 179.5709 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.3872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559426 -0.178613 0.504254 2 1 0 0.668253 -1.269637 0.562614 3 1 0 0.243586 0.160301 1.501669 4 6 0 -0.559426 0.178613 -0.504254 5 1 0 -0.668253 1.269637 -0.562614 6 1 0 -0.243586 -0.160301 -1.501669 7 6 0 -1.881070 -0.445555 -0.149356 8 1 0 -1.896654 -1.536841 -0.117304 9 6 0 -2.998009 0.225000 0.135325 10 1 0 -3.031150 1.312860 0.118252 11 1 0 -3.923320 -0.284085 0.391862 12 6 0 1.881070 0.445555 0.149356 13 1 0 1.896654 1.536841 0.117304 14 6 0 2.998009 -0.225000 -0.135325 15 1 0 3.031150 -1.312860 -0.118252 16 1 0 3.923320 0.284085 -0.391862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097990 0.000000 3 H 1.099752 1.762637 0.000000 4 C 1.548073 2.177804 2.160762 0.000000 5 H 2.177804 3.082255 2.514625 1.097990 0.000000 6 H 2.160762 2.514625 3.059438 1.099752 1.762637 7 C 2.540568 2.772194 2.758098 1.504088 2.140932 8 H 2.874621 2.666915 3.175215 2.209229 3.095737 9 C 3.599216 3.982209 3.518383 2.521487 2.646912 10 H 3.907137 4.533468 3.737128 2.789883 2.459416 11 H 4.485395 4.699257 4.335004 3.511823 3.731023 12 C 1.504088 2.140932 2.142773 2.540568 2.772194 13 H 2.209229 3.095737 2.558117 2.874621 2.666915 14 C 2.521487 2.646912 3.227236 3.599216 3.982209 15 H 2.789883 2.459416 3.544695 3.907137 4.533468 16 H 3.511823 3.731023 4.140197 4.485395 4.699257 6 7 8 9 10 6 H 0.000000 7 C 2.142773 0.000000 8 H 2.558117 1.091868 0.000000 9 C 3.227236 1.333507 2.093058 0.000000 10 H 3.544695 2.118094 3.076258 1.088498 0.000000 11 H 4.140197 2.118909 2.436396 1.086821 1.849612 12 C 2.758098 3.877757 4.274599 4.884081 4.988295 13 H 3.175215 4.274599 4.887918 5.067442 4.932891 14 C 3.518383 4.884081 5.067442 6.018968 6.227364 15 H 3.737128 4.988295 4.932891 6.227364 6.610735 16 H 4.335004 5.855094 6.104363 6.941629 7.048635 11 12 13 14 15 11 H 0.000000 12 C 5.855094 0.000000 13 H 6.104363 1.091868 0.000000 14 C 6.941629 1.333507 2.093058 0.000000 15 H 7.048635 2.118094 3.076258 1.088498 0.000000 16 H 7.906125 2.118909 2.436396 1.086821 1.849612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559426 -0.178613 0.504254 2 1 0 0.668253 -1.269637 0.562614 3 1 0 0.243586 0.160301 1.501669 4 6 0 -0.559426 0.178613 -0.504254 5 1 0 -0.668253 1.269637 -0.562614 6 1 0 -0.243586 -0.160301 -1.501669 7 6 0 -1.881070 -0.445555 -0.149356 8 1 0 -1.896654 -1.536841 -0.117304 9 6 0 -2.998009 0.225000 0.135325 10 1 0 -3.031150 1.312860 0.118252 11 1 0 -3.923320 -0.284085 0.391862 12 6 0 1.881070 0.445555 0.149356 13 1 0 1.896654 1.536841 0.117304 14 6 0 2.998009 -0.225000 -0.135325 15 1 0 3.031150 -1.312860 -0.118252 16 1 0 3.923320 0.284085 -0.391862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712295 1.3349711 1.3145998 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4929194210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611702764 A.U. after 13 cycles Convg = 0.2279D-08 -V/T = 2.0103 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31246 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68783 0.70388 Alpha virt. eigenvalues -- 0.74651 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90037 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60911 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98940 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61743 2.78451 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (AU)--O (AG)--O EIGENVALUES -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 1 1 C 1S 0.65417 0.56417 -0.25497 0.41824 0.00047 2 2S 0.03284 0.02880 -0.01296 0.02123 -0.00005 3 2PX 0.00001 -0.00014 -0.00005 0.00024 -0.00004 4 2PY 0.00001 0.00004 -0.00002 0.00012 0.00002 5 2PZ 0.00004 -0.00005 0.00003 -0.00010 0.00003 6 3S -0.00935 -0.01365 0.00596 -0.01260 -0.00005 7 3PX -0.00119 0.00245 0.00090 -0.00179 0.00018 8 3PY -0.00043 -0.00081 -0.00037 -0.00096 -0.00002 9 3PZ -0.00040 0.00162 0.00000 0.00117 -0.00021 10 4XX -0.00619 -0.00506 0.00213 -0.00355 0.00004 11 4YY -0.00600 -0.00497 0.00214 -0.00362 0.00002 12 4ZZ -0.00610 -0.00494 0.00229 -0.00360 -0.00003 13 4XY -0.00003 -0.00011 -0.00016 0.00005 0.00002 14 4XZ -0.00011 0.00004 0.00013 0.00006 -0.00001 15 4YZ 0.00012 0.00003 0.00005 -0.00007 -0.00001 16 2 H 1S -0.00012 0.00011 -0.00008 0.00013 -0.00004 17 2S 0.00169 0.00152 -0.00122 0.00127 0.00005 18 3 H 1S -0.00013 0.00019 -0.00018 0.00009 0.00003 19 2S 0.00205 0.00172 -0.00038 0.00105 0.00015 20 4 C 1S 0.65417 -0.56417 -0.25497 -0.41824 0.00047 21 2S 0.03284 -0.02880 -0.01296 -0.02123 -0.00005 22 2PX -0.00001 -0.00014 0.00005 0.00024 0.00004 23 2PY -0.00001 0.00004 0.00002 0.00012 -0.00002 24 2PZ -0.00004 -0.00005 -0.00003 -0.00010 -0.00003 25 3S -0.00935 0.01365 0.00596 0.01260 -0.00005 26 3PX 0.00119 0.00245 -0.00090 -0.00179 -0.00018 27 3PY 0.00043 -0.00081 0.00037 -0.00096 0.00002 28 3PZ 0.00040 0.00162 0.00000 0.00117 0.00021 29 4XX -0.00619 0.00506 0.00213 0.00355 0.00004 30 4YY -0.00600 0.00497 0.00214 0.00362 0.00002 31 4ZZ -0.00610 0.00494 0.00229 0.00360 -0.00003 32 4XY -0.00003 0.00011 -0.00016 -0.00005 0.00002 33 4XZ -0.00011 -0.00004 0.00013 -0.00006 -0.00001 34 4YZ 0.00012 -0.00003 0.00005 0.00007 -0.00001 35 5 H 1S -0.00012 -0.00011 -0.00008 -0.00013 -0.00004 36 2S 0.00169 -0.00152 -0.00122 -0.00127 0.00005 37 6 H 1S -0.00013 -0.00019 -0.00018 -0.00009 0.00003 38 2S 0.00205 -0.00172 -0.00038 -0.00105 0.00015 39 7 C 1S 0.25457 -0.41772 0.65360 0.56356 -0.02851 40 2S 0.01240 -0.02086 0.03249 0.02820 -0.00179 41 2PX -0.00009 -0.00004 0.00014 0.00011 0.00023 42 2PY -0.00008 0.00000 0.00007 0.00013 -0.00016 43 2PZ 0.00005 -0.00007 0.00000 0.00000 -0.00006 44 3S -0.00040 0.00499 -0.01027 -0.01135 0.00353 45 3PX 0.00188 -0.00158 -0.00028 -0.00214 -0.00126 46 3PY 0.00050 0.00047 -0.00107 -0.00209 0.00064 47 3PZ -0.00055 0.00044 -0.00004 0.00037 0.00031 48 4XX -0.00258 0.00396 -0.00585 -0.00504 0.00005 49 4YY -0.00250 0.00387 -0.00606 -0.00520 0.00010 50 4ZZ -0.00259 0.00401 -0.00623 -0.00527 0.00017 51 4XY -0.00013 0.00016 -0.00007 -0.00008 0.00002 52 4XZ 0.00003 0.00002 -0.00013 -0.00008 0.00004 53 4YZ 0.00001 -0.00010 0.00002 -0.00001 -0.00001 54 8 H 1S -0.00016 0.00021 -0.00020 -0.00012 -0.00004 55 2S 0.00056 -0.00094 0.00132 0.00063 -0.00009 56 9 C 1S 0.00977 -0.01628 0.02641 0.02298 0.70139 57 2S 0.00024 -0.00042 0.00096 0.00089 0.03483 58 2PX -0.00014 0.00022 -0.00023 -0.00013 0.00003 59 2PY 0.00004 -0.00005 0.00014 0.00010 -0.00001 60 2PZ 0.00005 -0.00001 0.00005 0.00005 -0.00001 61 3S 0.00142 -0.00307 0.00297 0.00234 -0.00940 62 3PX 0.00059 -0.00139 0.00137 0.00119 -0.00067 63 3PY -0.00047 0.00043 -0.00033 0.00034 0.00037 64 3PZ -0.00017 0.00020 -0.00030 -0.00030 0.00017 65 4XX -0.00015 0.00029 -0.00042 -0.00033 -0.00656 66 4YY -0.00012 0.00026 -0.00044 -0.00040 -0.00664 67 4ZZ -0.00020 0.00032 -0.00034 -0.00024 -0.00688 68 4XY -0.00001 -0.00001 0.00006 0.00007 -0.00010 69 4XZ -0.00001 -0.00001 0.00004 0.00004 -0.00011 70 4YZ 0.00000 0.00000 -0.00002 -0.00003 0.00002 71 10 H 1S -0.00003 0.00011 -0.00011 -0.00010 -0.00022 72 2S 0.00003 0.00019 -0.00005 -0.00039 0.00153 73 11 H 1S -0.00005 0.00004 -0.00003 0.00002 -0.00024 74 2S 0.00014 -0.00024 0.00016 0.00020 0.00152 75 12 C 1S 0.25457 0.41772 0.65360 -0.56356 -0.02851 76 2S 0.01240 0.02086 0.03249 -0.02820 -0.00179 77 2PX 0.00009 -0.00004 -0.00014 0.00011 -0.00023 78 2PY 0.00008 0.00000 -0.00007 0.00013 0.00016 79 2PZ -0.00005 -0.00007 0.00000 0.00000 0.00006 80 3S -0.00040 -0.00499 -0.01027 0.01135 0.00353 81 3PX -0.00188 -0.00158 0.00028 -0.00214 0.00126 82 3PY -0.00050 0.00047 0.00107 -0.00209 -0.00064 83 3PZ 0.00055 0.00044 0.00004 0.00037 -0.00031 84 4XX -0.00258 -0.00396 -0.00585 0.00504 0.00005 85 4YY -0.00250 -0.00387 -0.00606 0.00520 0.00010 86 4ZZ -0.00259 -0.00401 -0.00623 0.00527 0.00017 87 4XY -0.00013 -0.00016 -0.00007 0.00008 0.00002 88 4XZ 0.00003 -0.00002 -0.00013 0.00008 0.00004 89 4YZ 0.00001 0.00010 0.00002 0.00001 -0.00001 90 13 H 1S -0.00016 -0.00021 -0.00020 0.00012 -0.00004 91 2S 0.00056 0.00094 0.00132 -0.00063 -0.00009 92 14 C 1S 0.00977 0.01628 0.02641 -0.02298 0.70139 93 2S 0.00024 0.00042 0.00096 -0.00089 0.03483 94 2PX 0.00014 0.00022 0.00023 -0.00013 -0.00003 95 2PY -0.00004 -0.00005 -0.00014 0.00010 0.00001 96 2PZ -0.00005 -0.00001 -0.00005 0.00005 0.00001 97 3S 0.00142 0.00307 0.00297 -0.00234 -0.00940 98 3PX -0.00059 -0.00139 -0.00137 0.00119 0.00067 99 3PY 0.00047 0.00043 0.00033 0.00034 -0.00037 100 3PZ 0.00017 0.00020 0.00030 -0.00030 -0.00017 101 4XX -0.00015 -0.00029 -0.00042 0.00033 -0.00656 102 4YY -0.00012 -0.00026 -0.00044 0.00040 -0.00664 103 4ZZ -0.00020 -0.00032 -0.00034 0.00024 -0.00688 104 4XY -0.00001 0.00001 0.00006 -0.00007 -0.00010 105 4XZ -0.00001 0.00001 0.00004 -0.00004 -0.00011 106 4YZ 0.00000 0.00000 -0.00002 0.00003 0.00002 107 15 H 1S -0.00003 -0.00011 -0.00011 0.00010 -0.00022 108 2S 0.00003 -0.00019 -0.00005 0.00039 0.00153 109 16 H 1S -0.00005 -0.00004 -0.00003 -0.00002 -0.00024 110 2S 0.00014 0.00024 0.00016 -0.00020 0.00152 6 7 8 9 10 (AU)--O (AG)--O (AU)--O (AG)--O (AU)--O EIGENVALUES -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 1 1 C 1S -0.00054 -0.11469 0.04951 0.08605 -0.10263 2 2S 0.00012 0.21631 -0.09241 -0.16820 0.20581 3 2PX 0.00002 -0.00275 -0.07012 0.06085 0.07591 4 2PY 0.00000 0.01796 -0.01182 -0.00348 -0.00172 5 2PZ 0.00000 -0.03009 -0.00210 0.01743 0.06718 6 3S -0.00054 0.17530 -0.09058 -0.14442 0.20081 7 3PX 0.00003 0.00505 -0.01672 0.02594 0.01631 8 3PY -0.00016 -0.00031 -0.00046 -0.00349 -0.00485 9 3PZ 0.00004 -0.00686 0.00019 -0.00458 0.02404 10 4XX -0.00002 0.00302 -0.00205 0.00525 -0.00688 11 4YY 0.00003 -0.00169 0.00014 0.00017 0.00319 12 4ZZ 0.00007 -0.00092 0.00319 -0.00214 -0.00276 13 4XY -0.00001 0.00032 -0.00343 0.00347 0.00257 14 4XZ 0.00003 0.00135 0.00513 -0.00434 -0.00799 15 4YZ 0.00001 -0.00109 0.00002 -0.00009 0.00293 16 2 H 1S 0.00002 0.06044 -0.02796 -0.05237 0.08002 17 2S 0.00004 0.00854 -0.00476 -0.01325 0.02382 18 3 H 1S 0.00001 0.06000 -0.02404 -0.05679 0.09170 19 2S 0.00009 0.00915 -0.00186 -0.00934 0.03222 20 4 C 1S 0.00054 -0.11469 -0.04951 0.08605 0.10263 21 2S -0.00012 0.21631 0.09241 -0.16820 -0.20581 22 2PX 0.00002 0.00275 -0.07012 -0.06085 0.07591 23 2PY 0.00000 -0.01796 -0.01182 0.00348 -0.00172 24 2PZ 0.00000 0.03009 -0.00210 -0.01743 0.06718 25 3S 0.00054 0.17530 0.09058 -0.14442 -0.20081 26 3PX 0.00003 -0.00505 -0.01672 -0.02594 0.01631 27 3PY -0.00016 0.00031 -0.00046 0.00349 -0.00485 28 3PZ 0.00004 0.00686 0.00019 0.00458 0.02404 29 4XX 0.00002 0.00302 0.00205 0.00525 0.00688 30 4YY -0.00003 -0.00169 -0.00014 0.00017 -0.00319 31 4ZZ -0.00007 -0.00092 -0.00319 -0.00214 0.00276 32 4XY 0.00001 0.00032 0.00343 0.00347 -0.00257 33 4XZ -0.00003 0.00135 -0.00513 -0.00434 0.00799 34 4YZ -0.00001 -0.00109 -0.00002 -0.00009 -0.00293 35 5 H 1S -0.00002 0.06044 0.02796 -0.05237 -0.08002 36 2S -0.00004 0.00854 0.00476 -0.01325 -0.02382 37 6 H 1S -0.00001 0.06000 0.02404 -0.05679 -0.09170 38 2S -0.00009 0.00915 0.00186 -0.00934 -0.03222 39 7 C 1S -0.02852 -0.09236 -0.11626 -0.05812 0.02671 40 2S -0.00179 0.17860 0.22687 0.11484 -0.05346 41 2PX 0.00024 0.01924 -0.03486 -0.12765 -0.14219 42 2PY -0.00018 0.03095 0.03753 0.01946 0.00407 43 2PZ -0.00006 -0.00124 0.00727 0.02742 0.05135 44 3S 0.00356 0.10847 0.15074 0.08234 -0.04413 45 3PX -0.00144 0.00835 -0.00098 -0.02225 -0.03851 46 3PY 0.00082 -0.00835 -0.00886 -0.00865 0.00637 47 3PZ 0.00036 -0.00059 0.00003 0.00580 0.01448 48 4XX 0.00005 0.00405 0.00143 -0.00319 -0.00045 49 4YY 0.00010 0.00010 0.00074 0.00054 -0.00121 50 4ZZ 0.00017 -0.00868 -0.01065 -0.00532 0.00190 51 4XY 0.00002 0.00138 -0.00225 -0.00798 -0.00878 52 4XZ 0.00004 -0.00358 -0.00411 -0.00138 0.00256 53 4YZ 0.00000 -0.00051 0.00020 0.00178 0.00284 54 8 H 1S -0.00002 0.04477 0.05972 0.03213 -0.02056 55 2S -0.00001 0.00439 0.00784 0.00345 -0.00407 56 9 C 1S 0.70139 -0.05624 -0.09945 -0.11157 -0.08793 57 2S 0.03484 0.10693 0.19029 0.21622 0.17348 58 2PX 0.00001 0.04415 0.06054 0.03232 -0.03269 59 2PY -0.00001 -0.01907 -0.03254 -0.03093 -0.00484 60 2PZ -0.00001 -0.01080 -0.01584 -0.00913 0.01175 61 3S -0.00961 0.08273 0.14786 0.17749 0.15042 62 3PX -0.00070 0.00804 0.00889 -0.00160 -0.02111 63 3PY 0.00042 -0.00147 -0.00044 0.00043 0.00460 64 3PZ 0.00018 -0.00201 -0.00247 -0.00079 0.00675 65 4XX -0.00656 0.00311 0.00366 0.00142 -0.00122 66 4YY -0.00664 0.00005 0.00098 0.00255 0.00367 67 4ZZ -0.00688 -0.00550 -0.00957 -0.01034 -0.00801 68 4XY -0.00010 -0.00230 -0.00306 -0.00131 0.00246 69 4XZ -0.00010 -0.00268 -0.00436 -0.00414 -0.00184 70 4YZ 0.00002 0.00044 0.00053 0.00008 -0.00108 71 10 H 1S -0.00023 0.02694 0.05047 0.06375 0.06539 72 2S 0.00155 0.00488 0.00925 0.01368 0.02108 73 11 H 1S -0.00023 0.02360 0.04890 0.07011 0.08063 74 2S 0.00155 0.00378 0.01067 0.01869 0.02889 75 12 C 1S 0.02852 -0.09236 0.11626 -0.05812 -0.02671 76 2S 0.00179 0.17860 -0.22687 0.11484 0.05346 77 2PX 0.00024 -0.01924 -0.03486 0.12765 -0.14219 78 2PY -0.00018 -0.03095 0.03753 -0.01946 0.00407 79 2PZ -0.00006 0.00124 0.00727 -0.02742 0.05135 80 3S -0.00356 0.10847 -0.15074 0.08234 0.04413 81 3PX -0.00144 -0.00835 -0.00098 0.02225 -0.03851 82 3PY 0.00082 0.00835 -0.00886 0.00865 0.00637 83 3PZ 0.00036 0.00059 0.00003 -0.00580 0.01448 84 4XX -0.00005 0.00405 -0.00143 -0.00319 0.00045 85 4YY -0.00010 0.00010 -0.00074 0.00054 0.00121 86 4ZZ -0.00017 -0.00868 0.01065 -0.00532 -0.00190 87 4XY -0.00002 0.00138 0.00225 -0.00798 0.00878 88 4XZ -0.00004 -0.00358 0.00411 -0.00138 -0.00256 89 4YZ 0.00000 -0.00051 -0.00020 0.00178 -0.00284 90 13 H 1S 0.00002 0.04477 -0.05972 0.03213 0.02056 91 2S 0.00001 0.00439 -0.00784 0.00345 0.00407 92 14 C 1S -0.70139 -0.05624 0.09945 -0.11157 0.08793 93 2S -0.03484 0.10693 -0.19029 0.21622 -0.17348 94 2PX 0.00001 -0.04415 0.06054 -0.03232 -0.03269 95 2PY -0.00001 0.01907 -0.03254 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0.50571 0.47891 -0.79785 86 4ZZ 0.27991 -0.15557 0.15200 0.34324 -0.81169 87 4XY 0.64580 -0.74866 -0.31514 -0.15972 0.01785 88 4XZ 0.07037 -0.18161 0.31944 0.25028 -0.02665 89 4YZ -0.18099 0.18387 0.08850 0.01390 0.00166 90 13 H 1S -0.07840 0.04041 -0.23196 -0.15378 0.09259 91 2S 0.00946 0.03243 0.05475 -0.02625 -0.14956 92 14 C 1S -0.03369 0.03642 -0.00565 -0.01608 -0.20447 93 2S 0.24621 -0.20316 0.03992 0.11747 1.41877 94 2PX -0.43044 0.43421 -0.03082 -0.15076 -0.06404 95 2PY 0.25266 -0.23520 0.09823 0.15541 0.02799 96 2PZ 0.12137 -0.10159 -0.00118 0.04495 0.01918 97 3S 1.22750 -1.50456 0.05382 0.47436 0.46810 98 3PX -0.55919 0.61893 -0.19423 -0.32904 0.14566 99 3PY 0.46855 -0.60461 -0.33830 -0.24406 -0.01726 100 3PZ 0.15992 -0.16559 0.07294 0.06323 -0.03578 101 4XX 0.32659 -0.49453 -0.33071 -0.19714 -0.79495 102 4YY -0.08080 0.21153 0.40940 0.29623 -0.81615 103 4ZZ -0.21737 0.24995 -0.08539 -0.12622 -0.78755 104 4XY -0.50411 0.41460 -0.31948 -0.34123 -0.01811 105 4XZ -0.22576 0.21919 0.10638 0.03194 -0.00173 106 4YZ 0.17215 -0.09260 0.05792 0.09391 0.00915 107 15 H 1S 0.02514 -0.09636 -0.25832 -0.19812 0.09633 108 2S 0.09634 -0.09598 -0.07401 -0.11909 -0.16702 109 16 H 1S 0.01931 0.08432 0.25257 0.19023 0.08246 110 2S 0.00842 -0.02563 0.02544 0.01360 -0.22389 106 107 108 109 110 (AU)--V (AG)--V (AU)--V (AG)--V (AU)--V EIGENVALUES -- 4.12838 4.18608 4.32170 4.39389 4.51477 1 1 C 1S 0.04937 0.25250 0.16308 0.19442 -0.32505 2 2S -0.27151 -1.37719 -0.67503 -1.06389 1.77481 3 2PX -0.05779 0.03827 -0.08812 0.06236 -0.03264 4 2PY -0.00868 -0.00319 -0.01036 0.03565 -0.06271 5 2PZ -0.00018 0.00493 -0.01423 -0.01639 0.07881 6 3S -0.13206 -1.12053 -1.20387 -1.18746 2.66957 7 3PX 0.27200 -0.15433 0.42338 -0.03652 0.04535 8 3PY -0.01969 0.01534 -0.06830 0.06791 0.11428 9 3PZ 0.04374 -0.00096 0.14993 -0.07673 -0.17765 10 4XX 0.14708 0.91457 0.49860 0.84005 -1.41033 11 4YY 0.18219 0.94117 0.53522 0.78812 -1.21868 12 4ZZ 0.18206 0.92012 0.61236 0.67974 -1.28269 13 4XY -0.05145 0.02101 -0.10111 0.12317 -0.03456 14 4XZ 0.01916 -0.05878 0.08173 -0.09815 -0.09375 15 4YZ 0.01336 0.04004 0.01716 -0.02232 0.07168 16 2 H 1S -0.02317 -0.06020 -0.00834 -0.03572 0.00589 17 2S 0.01114 0.27735 0.16751 0.28843 -0.36382 18 3 H 1S -0.00123 -0.08591 -0.00232 0.01110 0.00577 19 2S 0.04728 0.25638 0.20882 0.18987 -0.35060 20 4 C 1S -0.04937 0.25250 -0.16308 0.19442 0.32505 21 2S 0.27151 -1.37719 0.67503 -1.06389 -1.77481 22 2PX -0.05779 -0.03827 -0.08812 -0.06236 -0.03264 23 2PY -0.00868 0.00319 -0.01036 -0.03565 -0.06271 24 2PZ -0.00018 -0.00493 -0.01423 0.01639 0.07881 25 3S 0.13206 -1.12053 1.20387 -1.18746 -2.66957 26 3PX 0.27200 0.15433 0.42338 0.03652 0.04535 27 3PY -0.01969 -0.01534 -0.06830 -0.06791 0.11428 28 3PZ 0.04374 0.00096 0.14993 0.07673 -0.17765 29 4XX -0.14708 0.91457 -0.49860 0.84005 1.41033 30 4YY -0.18219 0.94117 -0.53522 0.78812 1.21868 31 4ZZ -0.18206 0.92012 -0.61236 0.67974 1.28269 32 4XY 0.05145 0.02101 0.10111 0.12317 0.03456 33 4XZ -0.01916 -0.05878 -0.08173 -0.09815 0.09375 34 4YZ -0.01336 0.04004 -0.01716 -0.02232 -0.07168 35 5 H 1S 0.02317 -0.06020 0.00834 -0.03572 -0.00589 36 2S -0.01114 0.27735 -0.16751 0.28843 0.36382 37 6 H 1S 0.00123 -0.08591 0.00232 0.01110 -0.00577 38 2S -0.04728 0.25638 -0.20882 0.18987 0.35060 39 7 C 1S -0.17093 0.06173 -0.27019 -0.25999 -0.13694 40 2S 1.08017 -0.31855 1.47602 1.52593 0.87395 41 2PX -0.12943 -0.19280 0.14521 0.05709 -0.00489 42 2PY 0.05294 0.06428 -0.12998 -0.13710 -0.08784 43 2PZ 0.02475 0.05303 -0.05238 -0.02561 0.00400 44 3S 0.56513 -0.22124 1.54138 1.56170 1.08452 45 3PX 0.14957 0.24625 -0.16808 0.04065 0.31181 46 3PY 0.12610 0.00998 0.25228 0.12092 0.17501 47 3PZ -0.02516 -0.05868 0.06103 0.03104 -0.07126 48 4XX -0.57292 0.26914 -1.16776 -1.28824 -0.77206 49 4YY -0.62305 0.26886 -1.05775 -1.02887 -0.53406 50 4ZZ -0.65965 0.21938 -0.99605 -0.97610 -0.53791 51 4XY -0.04975 -0.16614 0.14520 0.03362 -0.04627 52 4XZ -0.02540 0.00571 0.05803 0.11391 0.06729 53 4YZ 0.00791 0.03643 -0.05169 -0.01195 0.03301 54 8 H 1S 0.06956 -0.02947 0.09335 0.05465 0.00864 55 2S -0.09136 0.06391 -0.21137 -0.25274 -0.06087 56 9 C 1S -0.28227 -0.23543 0.17897 0.12374 0.02689 57 2S 1.88619 1.42211 -0.95358 -0.68411 -0.20750 58 2PX 0.00681 -0.12076 0.21236 0.18893 0.06412 59 2PY 0.00234 0.05312 -0.10927 -0.12131 -0.06982 60 2PZ 0.00160 0.03493 -0.04535 -0.04420 -0.02464 61 3S 0.82445 1.11106 -1.39918 -0.92913 -0.18839 62 3PX -0.14688 0.07662 -0.28987 -0.17835 0.00704 63 3PY -0.03367 -0.00722 0.00474 0.03150 -0.02684 64 3PZ 0.02640 -0.02489 0.05100 0.02699 0.00916 65 4XX -1.14322 -1.01323 0.83616 0.61768 0.17960 66 4YY -1.11572 -0.90385 0.71623 0.55569 0.19483 67 4ZZ -1.08889 -0.90685 0.66568 0.44485 0.08107 68 4XY 0.01406 0.07171 -0.13941 -0.14254 -0.08401 69 4XZ 0.01417 0.03835 -0.05884 -0.05743 -0.03400 70 4YZ -0.00293 -0.02183 0.03413 0.03610 0.02483 71 10 H 1S 0.12074 0.06171 -0.02271 -0.02868 -0.03035 72 2S -0.22097 -0.25056 0.25585 0.13038 0.04137 73 11 H 1S 0.10348 0.07961 -0.05118 -0.03502 -0.00918 74 2S -0.30136 -0.20086 0.12824 0.10706 0.05283 75 12 C 1S 0.17093 0.06173 0.27019 -0.25999 0.13694 76 2S -1.08017 -0.31855 -1.47602 1.52593 -0.87395 77 2PX -0.12943 0.19280 0.14521 -0.05709 -0.00489 78 2PY 0.05294 -0.06428 -0.12998 0.13710 -0.08784 79 2PZ 0.02475 -0.05303 -0.05238 0.02561 0.00400 80 3S -0.56513 -0.22124 -1.54138 1.56170 -1.08452 81 3PX 0.14957 -0.24625 -0.16808 -0.04065 0.31181 82 3PY 0.12610 -0.00998 0.25228 -0.12092 0.17501 83 3PZ -0.02516 0.05868 0.06103 -0.03104 -0.07126 84 4XX 0.57292 0.26914 1.16776 -1.28824 0.77206 85 4YY 0.62305 0.26886 1.05775 -1.02887 0.53406 86 4ZZ 0.65965 0.21938 0.99605 -0.97610 0.53791 87 4XY 0.04975 -0.16614 -0.14520 0.03362 0.04627 88 4XZ 0.02540 0.00571 -0.05803 0.11391 -0.06729 89 4YZ -0.00791 0.03643 0.05169 -0.01195 -0.03301 90 13 H 1S -0.06956 -0.02947 -0.09335 0.05465 -0.00864 91 2S 0.09136 0.06391 0.21137 -0.25274 0.06087 92 14 C 1S 0.28227 -0.23543 -0.17897 0.12374 -0.02689 93 2S -1.88619 1.42211 0.95358 -0.68411 0.20750 94 2PX 0.00681 0.12076 0.21236 -0.18893 0.06412 95 2PY 0.00234 -0.05312 -0.10927 0.12131 -0.06982 96 2PZ 0.00160 -0.03493 -0.04535 0.04420 -0.02464 97 3S -0.82445 1.11106 1.39918 -0.92913 0.18839 98 3PX -0.14688 -0.07662 -0.28987 0.17835 0.00704 99 3PY -0.03367 0.00722 0.00474 -0.03150 -0.02684 100 3PZ 0.02640 0.02489 0.05100 -0.02699 0.00916 101 4XX 1.14322 -1.01323 -0.83616 0.61768 -0.17960 102 4YY 1.11572 -0.90385 -0.71623 0.55569 -0.19483 103 4ZZ 1.08889 -0.90685 -0.66568 0.44485 -0.08107 104 4XY -0.01406 0.07171 0.13941 -0.14254 0.08401 105 4XZ -0.01417 0.03835 0.05884 -0.05743 0.03400 106 4YZ 0.00293 -0.02183 -0.03413 0.03610 -0.02483 107 15 H 1S -0.12074 0.06171 0.02271 -0.02868 0.03035 108 2S 0.22097 -0.25056 -0.25585 0.13038 -0.04137 109 16 H 1S -0.10348 0.07961 0.05118 -0.03502 0.00918 110 2S 0.30136 -0.20086 -0.12824 0.10706 -0.05283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054570 0.367794 0.363097 0.351931 -0.038452 -0.044003 2 H 0.367794 0.597728 -0.035506 -0.038452 0.005353 -0.004592 3 H 0.363097 -0.035506 0.596301 -0.044003 -0.004592 0.006301 4 C 0.351931 -0.038452 -0.044003 5.054570 0.367794 0.363097 5 H -0.038452 0.005353 -0.004592 0.367794 0.597728 -0.035506 6 H -0.044003 -0.004592 0.006301 0.363097 -0.035506 0.596301 7 C -0.041043 -0.002061 0.000499 0.388372 -0.037939 -0.032381 8 H -0.002102 0.004038 -0.000168 -0.056887 0.005400 -0.001962 9 C -0.001604 0.000082 0.001656 -0.032353 -0.006779 0.000826 10 H 0.000191 0.000020 0.000066 -0.012411 0.007092 0.000154 11 H -0.000102 0.000005 -0.000051 0.004905 0.000054 -0.000207 12 C 0.388372 -0.037939 -0.032381 -0.041043 -0.002061 0.000499 13 H -0.056887 0.005400 -0.001962 -0.002102 0.004038 -0.000168 14 C -0.032353 -0.006779 0.000826 -0.001604 0.000082 0.001656 15 H -0.012411 0.007092 0.000154 0.000191 0.000020 0.000066 16 H 0.004905 0.000054 -0.000207 -0.000102 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041043 -0.002102 -0.001604 0.000191 -0.000102 0.388372 2 H -0.002061 0.004038 0.000082 0.000020 0.000005 -0.037939 3 H 0.000499 -0.000168 0.001656 0.000066 -0.000051 -0.032381 4 C 0.388372 -0.056887 -0.032353 -0.012411 0.004905 -0.041043 5 H -0.037939 0.005400 -0.006779 0.007092 0.000054 -0.002061 6 H -0.032381 -0.001962 0.000826 0.000154 -0.000207 0.000499 7 C 4.770325 0.367106 0.685004 -0.035280 -0.024701 0.003962 8 H 0.367106 0.610150 -0.047498 0.006122 -0.008204 0.000030 9 C 0.685004 -0.047498 5.007027 0.368724 0.365380 -0.000045 10 H -0.035280 0.006122 0.368724 0.574899 -0.043771 -0.000008 11 H -0.024701 -0.008204 0.365380 -0.043771 0.568437 0.000002 12 C 0.003962 0.000030 -0.000045 -0.000008 0.000002 4.770325 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367106 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.685004 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035280 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024701 13 14 15 16 1 C -0.056887 -0.032353 -0.012411 0.004905 2 H 0.005400 -0.006779 0.007092 0.000054 3 H -0.001962 0.000826 0.000154 -0.000207 4 C -0.002102 -0.001604 0.000191 -0.000102 5 H 0.004038 0.000082 0.000020 0.000005 6 H -0.000168 0.001656 0.000066 -0.000051 7 C 0.000030 -0.000045 -0.000008 0.000002 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367106 0.685004 -0.035280 -0.024701 13 H 0.610150 -0.047498 0.006122 -0.008204 14 C -0.047498 5.007027 0.368724 0.365380 15 H 0.006122 0.368724 0.574899 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568437 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137763 3 H 0.149972 4 C -0.301901 5 H 0.137763 6 H 0.149972 7 C -0.041841 8 H 0.123969 9 C -0.340420 10 H 0.134203 11 H 0.138254 12 C -0.041841 13 H 0.123969 14 C -0.340420 15 H 0.134203 16 H 0.138254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014165 2 H 0.000000 3 H 0.000000 4 C -0.014165 5 H 0.000000 6 H 0.000000 7 C 0.082128 8 H 0.000000 9 C -0.067963 10 H 0.000000 11 H 0.000000 12 C 0.082128 13 H 0.000000 14 C -0.067963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3807 YY= -35.7641 ZZ= -40.5726 XY= 0.0872 XZ= -1.1510 YZ= 0.1057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4750 ZZ= -2.3335 XY= 0.0872 XZ= -1.1510 YZ= 0.1057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2167 YYYY= -100.1728 ZZZZ= -84.2128 XXXY= 8.1927 XXXZ= -27.9064 YYYX= 0.4973 YYYZ= 0.9490 ZZZX= 0.2434 ZZZY= 2.0306 XXYY= -187.2514 XXZZ= -215.7593 YYZZ= -33.3412 XXYZ= -1.7218 YYXZ= -0.3386 ZZXY= 0.8764 N-N= 2.114929194210D+02 E-N=-9.649527802827D+02 KE= 2.322235369509D+02 Symmetry AG KE= 1.176808781388D+02 Symmetry AU KE= 1.145426588121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.18735 15.87981 2 (AU)--O -10.18721 15.88344 3 (AG)--O -10.18698 15.88256 4 (AU)--O -10.18693 15.88549 5 (AG)--O -10.17616 15.87972 6 (AU)--O -10.17616 15.87972 7 (AG)--O -0.80865 1.39986 8 (AU)--O -0.76795 1.53325 9 (AG)--O -0.70913 1.52196 10 (AU)--O -0.63052 1.43934 11 (AU)--O -0.55580 1.13894 12 (AG)--O -0.54729 1.30523 13 (AU)--O -0.47487 0.94623 14 (AG)--O -0.45812 1.04947 15 (AU)--O -0.43916 1.13061 16 (AU)--O -0.40097 1.19569 17 (AG)--O -0.39954 1.24377 18 (AG)--O -0.38021 1.12539 19 (AU)--O -0.35063 1.13764 20 (AG)--O -0.33824 1.13498 21 (AG)--O -0.32903 1.28321 22 (AU)--O -0.25911 1.10098 23 (AG)--O -0.24664 1.13449 24 (AU)--V 0.01992 1.33325 25 (AG)--V 0.02742 1.29801 26 (AG)--V 0.10996 0.89440 27 (AU)--V 0.11371 0.87004 28 (AU)--V 0.12810 0.97479 29 (AG)--V 0.14702 0.96447 30 (AG)--V 0.15084 1.03025 31 (AU)--V 0.15795 0.95812 32 (AG)--V 0.18783 1.02236 33 (AU)--V 0.18831 1.31357 34 (AU)--V 0.19137 1.11195 35 (AG)--V 0.20591 1.19552 36 (AU)--V 0.24366 1.47727 37 (AG)--V 0.29688 1.31266 38 (AU)--V 0.31246 1.76564 39 (AU)--V 0.37519 1.30562 40 (AG)--V 0.37744 1.20798 41 (AU)--V 0.48795 1.54377 42 (AG)--V 0.51645 1.68943 43 (AG)--V 0.53033 1.88348 44 (AU)--V 0.53181 1.85973 45 (AG)--V 0.54848 1.94800 46 (AU)--V 0.58045 2.18683 47 (AG)--V 0.60569 1.95330 48 (AU)--V 0.60754 1.88932 49 (AG)--V 0.65079 2.12736 50 (AU)--V 0.66974 2.25657 51 (AG)--V 0.67849 2.10009 52 (AU)--V 0.68783 2.36376 53 (AU)--V 0.70388 2.40304 54 (AG)--V 0.74651 2.58934 55 (AU)--V 0.76294 2.01066 56 (AG)--V 0.79361 2.32215 57 (AG)--V 0.83499 2.69230 58 (AU)--V 0.84899 2.64346 59 (AG)--V 0.86694 2.70058 60 (AU)--V 0.87554 2.71928 61 (AU)--V 0.90037 2.51378 62 (AG)--V 0.90127 2.65083 63 (AU)--V 0.93153 2.68375 64 (AG)--V 0.93339 2.51822 65 (AU)--V 0.95920 2.74728 66 (AG)--V 0.96568 2.64952 67 (AU)--V 0.99381 2.51522 68 (AG)--V 1.10447 2.35717 69 (AU)--V 1.17512 2.23493 70 (AG)--V 1.18926 2.20126 71 (AG)--V 1.30466 2.38263 72 (AU)--V 1.30984 2.40524 73 (AG)--V 1.33686 2.33085 74 (AU)--V 1.37831 2.51615 75 (AU)--V 1.47352 2.57229 76 (AG)--V 1.48763 2.65919 77 (AG)--V 1.60911 2.72723 78 (AU)--V 1.62158 2.70168 79 (AU)--V 1.67722 2.83983 80 (AU)--V 1.71126 2.86124 81 (AG)--V 1.75441 2.98428 82 (AG)--V 1.85551 3.21674 83 (AU)--V 1.90205 3.31969 84 (AG)--V 1.91170 3.22190 85 (AG)--V 1.94120 3.28746 86 (AG)--V 1.98940 3.27435 87 (AU)--V 1.99925 3.19697 88 (AU)--V 2.01709 3.30905 89 (AU)--V 2.08911 3.42620 90 (AG)--V 2.13634 3.42048 91 (AG)--V 2.20155 3.61340 92 (AU)--V 2.23366 3.61112 93 (AG)--V 2.25382 3.58218 94 (AU)--V 2.34899 3.82221 95 (AG)--V 2.35732 3.73060 96 (AU)--V 2.41822 3.68211 97 (AG)--V 2.46373 3.79065 98 (AU)--V 2.51930 4.00152 99 (AG)--V 2.59889 4.06374 100 (AU)--V 2.61743 4.15569 101 (AG)--V 2.78451 4.77728 102 (AU)--V 2.78816 4.74503 103 (AG)--V 2.85137 4.47503 104 (AU)--V 2.93624 4.60093 105 (AG)--V 4.10566 10.13956 106 (AU)--V 4.12838 10.11704 107 (AG)--V 4.18608 10.16401 108 (AU)--V 4.32170 10.25593 109 (AG)--V 4.39389 10.13843 110 (AU)--V 4.51477 10.31116 Total kinetic energy from orbitals= 2.322235369509D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052797 -0.000069196 0.000107608 2 1 0.000004645 0.000013047 -0.000022823 3 1 -0.000002022 0.000005380 -0.000018749 4 6 0.000052797 0.000069196 -0.000107608 5 1 -0.000004645 -0.000013047 0.000022823 6 1 0.000002022 -0.000005380 0.000018749 7 6 -0.000065864 -0.000033493 0.000041761 8 1 0.000027484 -0.000003552 -0.000018730 9 6 0.000023190 0.000003307 -0.000003133 10 1 -0.000010464 0.000011880 -0.000001949 11 1 -0.000023831 0.000004524 -0.000002024 12 6 0.000065864 0.000033493 -0.000041761 13 1 -0.000027484 0.000003552 0.000018730 14 6 -0.000023190 -0.000003307 0.000003133 15 1 0.000010464 -0.000011880 0.000001949 16 1 0.000023831 -0.000004524 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107608 RMS 0.000035344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059149 RMS 0.000016578 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 --- 0.00230 0.00712 0.00712 0.01647 0.01647 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09357 0.09357 Eigenvalues --- 0.12851 0.12851 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27816 0.31952 0.31952 Eigenvalues --- 0.33710 0.33710 0.33905 0.33905 0.34598 Eigenvalues --- 0.34598 0.34987 0.34987 0.35183 0.35183 Eigenvalues --- 0.58685 0.586851000.000001000.000001000.00000 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=-1.03097028D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011960 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07490 -0.00002 0.00000 -0.00004 -0.00004 2.07486 R2 2.07823 -0.00001 0.00000 -0.00004 -0.00004 2.07819 R3 2.92543 0.00003 0.00000 0.00011 0.00011 2.92554 R4 2.84231 0.00006 0.00000 0.00019 0.00019 2.84250 R5 2.07490 -0.00002 0.00000 -0.00004 -0.00004 2.07486 R6 2.07823 -0.00001 0.00000 -0.00004 -0.00004 2.07819 R7 2.84231 0.00006 0.00000 0.00019 0.00019 2.84250 R8 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R9 2.51996 0.00002 0.00000 0.00003 0.00003 2.51999 R10 2.05696 0.00001 0.00000 0.00003 0.00003 2.05700 R11 2.05379 0.00002 0.00000 0.00005 0.00005 2.05385 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.51996 0.00002 0.00000 0.00003 0.00003 2.51999 R14 2.05696 0.00001 0.00000 0.00003 0.00003 2.05700 R15 2.05379 0.00002 0.00000 0.00005 0.00005 2.05385 A1 1.86134 0.00001 0.00000 0.00021 0.00021 1.86156 A2 1.91299 0.00001 0.00000 -0.00001 -0.00001 1.91297 A3 1.91537 0.00000 0.00000 -0.00004 -0.00004 1.91533 A4 1.88826 0.00000 0.00000 -0.00001 -0.00001 1.88825 A5 1.91609 0.00001 0.00000 0.00005 0.00005 1.91614 A6 1.96665 -0.00003 0.00000 -0.00018 -0.00018 1.96647 A7 1.91299 0.00001 0.00000 -0.00001 -0.00001 1.91297 A8 1.88826 0.00000 0.00000 -0.00001 -0.00001 1.88825 A9 1.96665 -0.00003 0.00000 -0.00018 -0.00018 1.96647 A10 1.86134 0.00001 0.00000 0.00021 0.00021 1.86156 A11 1.91537 0.00000 0.00000 -0.00004 -0.00004 1.91533 A12 1.91609 0.00001 0.00000 0.00005 0.00005 1.91614 A13 2.01998 -0.00003 0.00000 -0.00018 -0.00018 2.01980 A14 2.18670 -0.00001 0.00000 -0.00002 -0.00002 2.18667 A15 2.07643 0.00003 0.00000 0.00021 0.00021 2.07664 A16 2.12317 0.00000 0.00000 0.00002 0.00002 2.12319 A17 2.12700 0.00001 0.00000 0.00009 0.00009 2.12709 A18 2.03300 -0.00002 0.00000 -0.00011 -0.00011 2.03290 A19 2.01998 -0.00003 0.00000 -0.00018 -0.00018 2.01980 A20 2.18670 -0.00001 0.00000 -0.00002 -0.00002 2.18667 A21 2.07643 0.00003 0.00000 0.00021 0.00021 2.07664 A22 2.12317 0.00000 0.00000 0.00002 0.00002 2.12319 A23 2.12700 0.00001 0.00000 0.00009 0.00009 2.12709 A24 2.03300 -0.00002 0.00000 -0.00011 -0.00011 2.03290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11837 0.00001 0.00000 0.00024 0.00024 -1.11813 D3 1.00332 0.00001 0.00000 0.00019 0.00019 1.00351 D4 1.11837 -0.00001 0.00000 -0.00024 -0.00024 1.11813 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01990 0.00000 0.00000 -0.00005 -0.00005 -1.01995 D7 -1.00332 -0.00001 0.00000 -0.00019 -0.00019 -1.00351 D8 1.01990 0.00000 0.00000 0.00005 0.00005 1.01995 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08702 -0.00001 0.00000 -0.00011 -0.00011 -3.08713 D11 0.06841 -0.00001 0.00000 -0.00032 -0.00032 0.06809 D12 -1.04660 0.00001 0.00000 0.00016 0.00016 -1.04644 D13 2.10883 0.00001 0.00000 -0.00005 -0.00005 2.10878 D14 1.05923 0.00000 0.00000 0.00006 0.00006 1.05930 D15 -2.06852 0.00000 0.00000 -0.00015 -0.00015 -2.06867 D16 -1.05923 0.00000 0.00000 -0.00006 -0.00006 -1.05930 D17 2.06852 0.00000 0.00000 0.00015 0.00015 2.06867 D18 3.08702 0.00001 0.00000 0.00011 0.00011 3.08713 D19 -0.06841 0.00001 0.00000 0.00032 0.00032 -0.06809 D20 1.04660 -0.00001 0.00000 -0.00016 -0.00016 1.04644 D21 -2.10883 -0.00001 0.00000 0.00005 0.00005 -2.10878 D22 0.01245 0.00000 0.00000 0.00003 0.00003 0.01248 D23 -3.13410 0.00000 0.00000 -0.00019 -0.00019 -3.13429 D24 3.13980 0.00001 0.00000 0.00024 0.00024 3.14004 D25 -0.00676 0.00000 0.00000 0.00003 0.00003 -0.00673 D26 -0.01245 0.00000 0.00000 -0.00003 -0.00003 -0.01248 D27 3.13410 0.00000 0.00000 0.00019 0.00019 3.13429 D28 -3.13980 -0.00001 0.00000 -0.00024 -0.00024 -3.14004 D29 0.00676 0.00000 0.00000 -0.00003 -0.00003 0.00673 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.154719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0998 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5041 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0998 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5041 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6472 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6061 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7427 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1896 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7837 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6808 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6061 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1896 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6808 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6472 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7427 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7837 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7362 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.2886 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9707 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6487 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8684 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4824 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.7362 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.2886 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9707 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6487 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8684 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4824 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.078 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4861 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.078 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4359 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -57.4861 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.4359 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -176.8732 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 3.9196 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -59.9655 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 120.8273 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 60.6897 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -118.5175 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6897 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 118.5175 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 176.8732 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -3.9196 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 59.9655 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -120.8273 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.7134 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.5709 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.897 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.3872 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -0.7134 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 179.5709 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Test job not archived. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|27-Nov-2015|0||# OPT RB 3LYP/6-31G(D) GEOM=CONNECTIVITY GFINPUT, IOP(6/7=3)||Title Card Requir ed||0,1|C,0.559426,-0.17861283,0.50425417|H,0.66825342,-1.26963655,0.5 6261355|H,0.24358568,0.1603006,1.50166931|C,-0.559426,0.17861283,-0.50 425417|H,-0.66825342,1.26963655,-0.56261355|H,-0.24358568,-0.1603006,- 1.50166931|C,-1.88106989,-0.44555501,-0.14935594|H,-1.89665366,-1.5368 4132,-0.11730447|C,-2.99800865,0.22500041,0.13532535|H,-3.03114976,1.3 1285989,0.11825171|H,-3.92332041,-0.28408472,0.3918621|C,1.88106989,0. 44555501,0.14935594|H,1.89665366,1.53684132,0.11730447|C,2.99800865,-0 .22500041,-0.13532535|H,3.03114976,-1.31285989,-0.11825171|H,3.9233204 1,0.28408472,-0.3918621||Version=IA32W-G03RevC.01|State=1-AG|HF=-234.6 117028|RMSD=2.279e-009|RMSF=3.534e-005|Dipole=0.,0.,0.|PG=CI [X(C6H10) ]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 27 19:10:56 2015.