Entering Gaussian System, Link 0=g03 Input=hexatriene.com Output=hexatriene.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-20161.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 20162. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevD.01 13-Oct-2005 16-Oct-2006 ****************************************** %rwf=/scratch/hexatriene %int=/scratch/hexatriene %d2e=/scratch/hexatriene %nosave %mem=100MW %chk=/scratch/hexatriene %nproc=4 Will use up to 4 processors via shared memory. Default route: MaxDisk=100GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ---------- hexatriene ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 C 5 B6 1 A5 3 D4 0 H 7 B7 5 A6 1 D5 0 H 7 B8 5 A7 1 D6 0 C 3 B9 1 A8 5 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 H 12 B13 10 A12 3 D11 0 Variables: B1 1.07 B2 1.3552 B3 1.07 B4 1.54 B5 1.07 B6 1.3552 B7 1.07 B8 1.07 B9 1.54 B10 1.07 B11 1.3552 B12 1.07 B13 1.07 A1 120. A2 120. A3 120. A4 119.88653 A5 120.22695 A6 120.22695 A7 119.88653 A8 120. A9 119.88653 A10 120.22695 A11 120.22695 A12 119.88653 D1 180. D2 0. D3 0. D4 180. D5 0. D6 180. D7 180. D8 0. D9 180. D10 0. D11 180. 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,10) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.3552 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,10) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.2269 estimate D2E/DX2 ! ! A11 A(5,7,9) 119.8865 estimate D2E/DX2 ! ! A12 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A13 A(3,10,11) 119.8865 estimate D2E/DX2 ! ! A14 A(3,10,12) 120.2269 estimate D2E/DX2 ! ! A15 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A16 A(10,12,13) 120.2269 estimate D2E/DX2 ! ! A17 A(10,12,14) 119.8865 estimate D2E/DX2 ! ! A18 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,10) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,3,10) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,10,11) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,10,12) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,10,11) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,10,12) 0.0 estimate D2E/DX2 ! ! D13 D(1,5,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,5,7,9) 180.0 estimate D2E/DX2 ! ! D15 D(6,5,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(6,5,7,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,10,12,13) 0.0 estimate D2E/DX2 ! ! D18 D(3,10,12,14) 180.0 estimate D2E/DX2 ! ! D19 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D20 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 6 0 1.173638 0.000000 -0.677600 4 1 0 1.173638 0.000000 -1.747600 5 6 0 -1.333679 0.000000 -0.770000 6 1 0 -1.331560 0.000000 -1.839998 7 6 0 -2.509991 0.000000 -0.097054 8 1 0 -2.518468 0.000000 0.972912 9 1 0 -3.433444 0.000000 -0.637550 10 6 0 2.507317 0.000000 0.092400 11 1 0 2.505198 0.000000 1.162398 12 6 0 3.683629 0.000000 -0.580546 13 1 0 3.692105 0.000000 -1.650512 14 1 0 4.607081 0.000000 -0.040050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 C 1.540000 2.272510 2.509019 2.691159 0.000000 6 H 2.271265 3.200178 2.761736 2.506901 1.070000 7 C 2.511867 2.768045 3.729096 4.036512 1.355200 8 H 2.699859 2.520339 4.044235 4.586156 2.107479 9 H 3.492135 3.834614 4.607255 4.738925 2.103938 10 C 2.509019 2.691159 1.540000 2.272510 3.936621 11 H 2.761736 2.506901 2.271265 3.200178 4.297806 12 C 3.729096 4.036512 2.511867 2.768045 5.020884 13 H 4.044235 4.586156 2.699859 2.520339 5.102334 14 H 4.607255 4.738925 3.492135 3.834614 5.985437 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 3.053066 1.070000 0.000000 9 H 2.421527 1.070000 1.852234 0.000000 10 C 4.297806 5.020884 5.102334 5.985437 0.000000 11 H 4.871867 5.170913 5.027238 6.205423 1.070000 12 C 5.170913 6.212463 6.393687 7.117301 1.355200 13 H 5.027238 6.393687 6.741927 7.197190 2.107479 14 H 6.205423 7.117301 7.197190 8.062695 2.103938 11 12 13 14 11 H 0.000000 12 C 2.103938 0.000000 13 H 3.053066 1.070000 0.000000 14 H 2.421527 1.070000 1.852234 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002684 0.677595 0.000000 2 1 0 -0.931443 1.208920 0.000000 3 6 0 0.002684 -0.677595 0.000000 4 1 0 0.931443 -1.208920 0.000000 5 6 0 1.327935 1.452871 0.000000 6 1 0 2.255640 0.919708 0.000000 7 6 0 1.327935 2.808071 0.000000 8 1 0 0.403414 3.346737 0.000000 9 1 0 2.255640 3.341235 0.000000 10 6 0 -1.327935 -1.452871 0.000000 11 1 0 -2.255640 -0.919708 0.000000 12 6 0 -1.327935 -2.808071 0.000000 13 1 0 -0.403414 -3.346737 0.000000 14 1 0 -2.255640 -3.341235 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 24.3495673 1.3054441 1.2390172 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.1265373450 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 29 6 6 29 NBsUse= 70 1.00D-06 NBFU= 29 6 6 29 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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. Keep R1 integrals in memory in canonical form, NReq= 4103086. SCF Done: E(RHF) = -230.505030749 A.U. after 11 cycles Convg = 0.2973D-08 -V/T = 2.0042 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19056 -11.19054 -11.18892 -11.18875 -11.16948 Alpha occ. eigenvalues -- -11.16946 -1.09189 -1.04491 -0.98339 -0.82346 Alpha occ. eigenvalues -- -0.76584 -0.76114 -0.65936 -0.63574 -0.59514 Alpha occ. eigenvalues -- -0.56661 -0.54351 -0.52202 -0.47828 -0.45422 Alpha occ. eigenvalues -- -0.38750 -0.29575 Alpha virt. eigenvalues -- 0.10541 0.20583 0.26985 0.27292 0.29528 Alpha virt. eigenvalues -- 0.30490 0.31682 0.33033 0.35710 0.37717 Alpha virt. eigenvalues -- 0.38935 0.50017 0.55060 0.56135 0.57407 Alpha virt. eigenvalues -- 0.60211 0.84399 0.87152 0.94597 0.96927 Alpha virt. eigenvalues -- 0.97031 0.99701 1.04333 1.06194 1.08305 Alpha virt. eigenvalues -- 1.09402 1.10379 1.12977 1.13607 1.13687 Alpha virt. eigenvalues -- 1.31612 1.31834 1.33195 1.37070 1.38249 Alpha virt. eigenvalues -- 1.38307 1.44661 1.52302 1.52960 1.58787 Alpha virt. eigenvalues -- 1.62800 1.67662 1.75961 1.78087 1.84753 Alpha virt. eigenvalues -- 1.96154 2.08590 2.23531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216375 0.403941 0.503425 -0.042049 0.347879 -0.030598 2 H 0.403941 0.425744 -0.042049 0.001681 -0.026496 0.000907 3 C 0.503425 -0.042049 5.216375 0.403941 -0.086922 0.001913 4 H -0.042049 0.001681 0.403941 0.425744 -0.000167 0.001870 5 C 0.347879 -0.026496 -0.086922 -0.000167 5.193144 0.399542 6 H -0.030598 0.000907 0.001913 0.001870 0.399542 0.430322 7 C -0.086803 0.001274 0.002061 0.000082 0.518111 -0.036618 8 H -0.000183 0.001697 0.000091 0.000006 -0.054470 0.001856 9 H 0.002390 0.000003 -0.000057 -0.000002 -0.049931 -0.001374 10 C -0.086922 -0.000167 0.347879 -0.026496 0.002388 -0.000003 11 H 0.001913 0.001870 -0.030598 0.000907 -0.000003 0.000002 12 C 0.002061 0.000082 -0.086803 0.001274 -0.000051 0.000000 13 H 0.000091 0.000006 -0.000183 0.001697 -0.000002 0.000000 14 H -0.000057 -0.000002 0.002390 0.000003 0.000000 0.000000 7 8 9 10 11 12 1 C -0.086803 -0.000183 0.002390 -0.086922 0.001913 0.002061 2 H 0.001274 0.001697 0.000003 -0.000167 0.001870 0.000082 3 C 0.002061 0.000091 -0.000057 0.347879 -0.030598 -0.086803 4 H 0.000082 0.000006 -0.000002 -0.026496 0.000907 0.001274 5 C 0.518111 -0.054470 -0.049931 0.002388 -0.000003 -0.000051 6 H -0.036618 0.001856 -0.001374 -0.000003 0.000002 0.000000 7 C 5.229381 0.399846 0.393633 -0.000051 0.000000 0.000000 8 H 0.399846 0.454731 -0.018098 -0.000002 0.000000 0.000000 9 H 0.393633 -0.018098 0.456253 0.000000 0.000000 0.000000 10 C -0.000051 -0.000002 0.000000 5.193144 0.399542 0.518111 11 H 0.000000 0.000000 0.000000 0.399542 0.430322 -0.036618 12 C 0.000000 0.000000 0.000000 0.518111 -0.036618 5.229381 13 H 0.000000 0.000000 0.000000 -0.054470 0.001856 0.399846 14 H 0.000000 0.000000 0.000000 -0.049931 -0.001374 0.393633 13 14 1 C 0.000091 -0.000057 2 H 0.000006 -0.000002 3 C -0.000183 0.002390 4 H 0.001697 0.000003 5 C -0.000002 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C -0.054470 -0.049931 11 H 0.001856 -0.001374 12 C 0.399846 0.393633 13 H 0.454731 -0.018098 14 H -0.018098 0.456253 Mulliken atomic charges: 1 1 C -0.231462 2 H 0.231510 3 C -0.231462 4 H 0.231510 5 C -0.243022 6 H 0.232180 7 C -0.420917 8 H 0.214527 9 H 0.217183 10 C -0.243022 11 H 0.232180 12 C -0.420917 13 H 0.214527 14 H 0.217183 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000048 2 H 0.000000 3 C 0.000048 4 H 0.000000 5 C -0.010841 6 H 0.000000 7 C 0.010793 8 H 0.000000 9 H 0.000000 10 C -0.010841 11 H 0.000000 12 C 0.010793 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 937.4591 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= -32.8129 YY= -34.0463 ZZ= -43.4922 XY= -0.5814 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9709 YY= 2.7375 ZZ= -6.7084 XY= -0.5814 XZ= 0.0000 YZ= 0.0000 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= -314.2004 YYYY= -845.3953 ZZZZ= -46.3570 XXXY= -198.8089 XXXZ= 0.0000 YYYX= -204.9591 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0133 XXZZ= -75.1851 YYZZ= -183.1709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -86.7114 N-N= 1.911265373450D+02 E-N=-9.173943154295D+02 KE= 2.295441327355D+02 Symmetry AG KE= 1.135741121230D+02 Symmetry BG KE= 1.912259943622D+00 Symmetry AU KE= 3.936465853364D+00 Symmetry BU KE= 1.101212948155D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002674902 0.000000000 -0.060570391 2 1 -0.006180225 0.000000000 0.001494292 3 6 -0.002674902 0.000000000 0.060570391 4 1 0.006180225 0.000000000 -0.001494292 5 6 -0.010067413 0.000000000 0.059597262 6 1 0.006332416 0.000000000 -0.001642393 7 6 0.039613029 0.000000000 -0.028477216 8 1 -0.004426545 0.000000000 0.001697261 9 1 -0.003886686 0.000000000 0.003560423 10 6 0.010067413 0.000000000 -0.059597262 11 1 -0.006332416 0.000000000 0.001642393 12 6 -0.039613029 0.000000000 0.028477216 13 1 0.004426545 0.000000000 -0.001697261 14 1 0.003886686 0.000000000 -0.003560423 ------------------------------------------------------------------- Cartesian Forces: Max 0.060570391 RMS 0.021649525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041239486 RMS 0.013103801 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.01459 0.01459 0.01459 Eigenvalues --- 0.01459 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 0.53930 Eigenvalues --- 0.539301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.40202614D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05769436 RMS(Int)= 0.00078173 Iteration 2 RMS(Cart)= 0.00188864 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00149 0.00000 0.00377 0.00377 2.02578 R2 2.56096 -0.03301 0.00000 -0.05859 -0.05859 2.50236 R3 2.91018 -0.04124 0.00000 -0.13337 -0.13337 2.77681 R4 2.02201 0.00149 0.00000 0.00377 0.00377 2.02578 R5 2.91018 -0.04124 0.00000 -0.13337 -0.13337 2.77681 R6 2.02201 0.00165 0.00000 0.00418 0.00418 2.02618 R7 2.56096 -0.03870 0.00000 -0.06870 -0.06870 2.49226 R8 2.02201 0.00173 0.00000 0.00437 0.00437 2.02638 R9 2.02201 0.00156 0.00000 0.00393 0.00393 2.02593 R10 2.02201 0.00165 0.00000 0.00418 0.00418 2.02618 R11 2.56096 -0.03870 0.00000 -0.06870 -0.06870 2.49226 R12 2.02201 0.00173 0.00000 0.00437 0.00437 2.02638 R13 2.02201 0.00156 0.00000 0.00393 0.00393 2.02593 A1 2.09440 0.00030 0.00000 0.00959 0.00959 2.10398 A2 2.09440 -0.01219 0.00000 -0.05832 -0.05832 2.03608 A3 2.09440 0.01189 0.00000 0.04873 0.04873 2.14312 A4 2.09440 0.00030 0.00000 0.00959 0.00959 2.10398 A5 2.09440 0.01189 0.00000 0.04873 0.04873 2.14312 A6 2.09440 -0.01219 0.00000 -0.05832 -0.05832 2.03608 A7 2.09241 -0.01205 0.00000 -0.05793 -0.05793 2.03449 A8 2.09836 0.01130 0.00000 0.04631 0.04631 2.14466 A9 2.09241 0.00075 0.00000 0.01162 0.01162 2.10403 A10 2.09836 0.00255 0.00000 0.01388 0.01388 2.11224 A11 2.09241 0.00381 0.00000 0.02073 0.02073 2.11314 A12 2.09241 -0.00637 0.00000 -0.03461 -0.03461 2.05781 A13 2.09241 -0.01205 0.00000 -0.05793 -0.05793 2.03449 A14 2.09836 0.01130 0.00000 0.04631 0.04631 2.14466 A15 2.09241 0.00075 0.00000 0.01162 0.01162 2.10403 A16 2.09836 0.00255 0.00000 0.01388 0.01388 2.11224 A17 2.09241 0.00381 0.00000 0.02073 0.02073 2.11314 A18 2.09241 -0.00637 0.00000 -0.03461 -0.03461 2.05781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.041239 0.000450 NO RMS Force 0.013104 0.000300 NO Maximum Displacement 0.160623 0.001800 NO RMS Displacement 0.059071 0.001200 NO Predicted change in Energy=-1.291359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005556 0.000000 -0.021774 2 1 0 -0.030752 0.000000 1.049607 3 6 0 1.168082 0.000000 -0.655826 4 1 0 1.204390 0.000000 -1.727207 5 6 0 -1.284579 0.000000 -0.725164 6 1 0 -1.246562 0.000000 -1.796699 7 6 0 -2.443381 0.000000 -0.095455 8 1 0 -2.490193 0.000000 0.975836 9 1 0 -3.368010 0.000000 -0.638053 10 6 0 2.458216 0.000000 0.047564 11 1 0 2.420199 0.000000 1.119099 12 6 0 3.617019 0.000000 -0.582145 13 1 0 3.663830 0.000000 -1.653436 14 1 0 4.541647 0.000000 -0.039547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071995 0.000000 3 C 1.324194 2.084635 0.000000 4 H 2.084635 3.039123 1.071995 0.000000 5 C 1.469423 2.172991 2.453640 2.683105 0.000000 6 H 2.172133 3.095101 2.670598 2.451936 1.072210 7 C 2.450045 2.670570 3.654680 3.996104 1.318847 8 H 2.687747 2.460547 4.005658 4.577814 2.084923 9 H 3.429394 3.739717 4.536126 4.700329 2.085252 10 C 2.453640 2.683105 1.469423 2.172991 3.821730 11 H 2.670598 2.451936 2.172133 3.095101 4.138440 12 C 3.654680 3.996104 2.450045 2.670570 4.903684 13 H 4.005658 4.577814 2.687747 2.460547 5.034723 14 H 4.536126 4.700329 3.429394 3.739717 5.866428 6 7 8 9 10 6 H 0.000000 7 C 2.080051 0.000000 8 H 3.038679 1.072313 0.000000 9 H 2.417231 1.072077 1.837172 0.000000 10 C 4.138440 4.903684 5.034723 5.866428 0.000000 11 H 4.684765 5.012939 4.912481 6.049045 1.072210 12 C 5.012939 6.079911 6.302804 6.985253 1.318847 13 H 4.912481 6.302804 6.692165 7.104771 2.084923 14 H 6.049045 6.985253 7.104771 7.932269 2.085252 11 12 13 14 11 H 0.000000 12 C 2.080051 0.000000 13 H 3.038679 1.072313 0.000000 14 H 2.417231 1.072077 1.837172 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001019 0.662096 0.000000 2 1 0 -0.925050 1.205549 0.000000 3 6 0 0.001019 -0.662096 0.000000 4 1 0 0.925050 -1.205549 0.000000 5 6 0 1.233013 1.459823 0.000000 6 1 0 2.156364 0.914794 0.000000 7 6 0 1.233013 2.778670 0.000000 8 1 0 0.314076 3.331310 0.000000 9 1 0 2.151247 3.332020 0.000000 10 6 0 -1.233013 -1.459823 0.000000 11 1 0 -2.156364 -0.914794 0.000000 12 6 0 -1.233013 -2.778670 0.000000 13 1 0 -0.314076 -3.331310 0.000000 14 1 0 -2.151247 -3.332020 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4384113 1.3628714 1.2960608 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.5741634424 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 29 6 6 29 NBsUse= 70 1.00D-06 NBFU= 29 6 6 29 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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= 4103086. SCF Done: E(RHF) = -230.518249800 A.U. after 10 cycles Convg = 0.2581D-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 -0.006469623 0.000000000 -0.011586921 2 1 0.000373933 0.000000000 0.002456262 3 6 0.006469623 0.000000000 0.011586921 4 1 -0.000373933 0.000000000 -0.002456262 5 6 0.005428677 0.000000000 0.007742853 6 1 0.000007319 0.000000000 -0.002036007 7 6 -0.001866783 0.000000000 -0.003505570 8 1 -0.002626387 0.000000000 0.001057615 9 1 -0.001510423 0.000000000 0.002256543 10 6 -0.005428677 0.000000000 -0.007742853 11 1 -0.000007319 0.000000000 0.002036007 12 6 0.001866783 0.000000000 0.003505570 13 1 0.002626387 0.000000000 -0.001057615 14 1 0.001510423 0.000000000 -0.002256543 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586921 RMS 0.003823593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005183653 RMS 0.002371363 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 2.74D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01504 0.01504 0.01505 Eigenvalues --- 0.01505 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.15300 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16381 0.19900 Eigenvalues --- 0.22000 0.22000 0.22000 0.28519 0.29189 Eigenvalues --- 0.37185 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.53929 0.53930 Eigenvalues --- 0.607001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12050679D-03. Quartic linear search produced a step of 0.05241. Iteration 1 RMS(Cart)= 0.02122113 RMS(Int)= 0.00012329 Iteration 2 RMS(Cart)= 0.00020179 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02578 0.00244 0.00020 0.00681 0.00701 2.03278 R2 2.50236 0.00412 -0.00307 0.00894 0.00587 2.50823 R3 2.77681 -0.00214 -0.00699 -0.00498 -0.01197 2.76484 R4 2.02578 0.00244 0.00020 0.00681 0.00701 2.03278 R5 2.77681 -0.00214 -0.00699 -0.00498 -0.01197 2.76484 R6 2.02618 0.00203 0.00022 0.00565 0.00587 2.03206 R7 2.49226 0.00518 -0.00360 0.01117 0.00757 2.49983 R8 2.02638 0.00117 0.00023 0.00322 0.00345 2.02982 R9 2.02593 0.00016 0.00021 0.00038 0.00058 2.02652 R10 2.02618 0.00203 0.00022 0.00565 0.00587 2.03206 R11 2.49226 0.00518 -0.00360 0.01117 0.00757 2.49983 R12 2.02638 0.00117 0.00023 0.00322 0.00345 2.02982 R13 2.02593 0.00016 0.00021 0.00038 0.00058 2.02652 A1 2.10398 -0.00296 0.00050 -0.01537 -0.01486 2.08912 A2 2.03608 -0.00204 -0.00306 -0.00718 -0.01024 2.02584 A3 2.14312 0.00500 0.00255 0.02255 0.02511 2.16823 A4 2.10398 -0.00296 0.00050 -0.01537 -0.01486 2.08912 A5 2.14312 0.00500 0.00255 0.02255 0.02511 2.16823 A6 2.03608 -0.00204 -0.00306 -0.00718 -0.01024 2.02584 A7 2.03449 -0.00234 -0.00304 -0.00935 -0.01239 2.02210 A8 2.14466 0.00482 0.00243 0.02175 0.02418 2.16885 A9 2.10403 -0.00248 0.00061 -0.01240 -0.01179 2.09224 A10 2.11224 0.00165 0.00073 0.01035 0.01108 2.12331 A11 2.11314 0.00192 0.00109 0.01188 0.01297 2.12611 A12 2.05781 -0.00357 -0.00181 -0.02223 -0.02405 2.03376 A13 2.03449 -0.00234 -0.00304 -0.00935 -0.01239 2.02210 A14 2.14466 0.00482 0.00243 0.02175 0.02418 2.16885 A15 2.10403 -0.00248 0.00061 -0.01240 -0.01179 2.09224 A16 2.11224 0.00165 0.00073 0.01035 0.01108 2.12331 A17 2.11314 0.00192 0.00109 0.01188 0.01297 2.12611 A18 2.05781 -0.00357 -0.00181 -0.02223 -0.02405 2.03376 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005184 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.082743 0.001800 NO RMS Displacement 0.021076 0.001200 NO Predicted change in Energy=-6.208124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000218 0.000000 -0.028427 2 1 0 -0.033838 0.000000 1.046737 3 6 0 1.173420 0.000000 -0.649173 4 1 0 1.207476 0.000000 -1.724337 5 6 0 -1.292978 0.000000 -0.712737 6 1 0 -1.254919 0.000000 -1.787382 7 6 0 -2.462630 0.000000 -0.094791 8 1 0 -2.533978 0.000000 0.976974 9 1 0 -3.388198 0.000000 -0.636397 10 6 0 2.466615 0.000000 0.035137 11 1 0 2.428556 0.000000 1.109782 12 6 0 3.636268 0.000000 -0.582809 13 1 0 3.707616 0.000000 -1.654574 14 1 0 4.561836 0.000000 -0.041203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075703 0.000000 3 C 1.327301 2.081725 0.000000 4 H 2.081725 3.036397 1.075703 0.000000 5 C 1.463091 2.163604 2.467216 2.697332 0.000000 6 H 2.160854 3.085979 2.681855 2.463201 1.075318 7 C 2.463742 2.683676 3.678070 4.015607 1.322855 8 H 2.726350 2.501113 4.048352 4.614711 2.096475 9 H 3.442527 3.752955 4.561635 4.722693 2.096611 10 C 2.467216 2.697332 1.463091 2.163604 3.833256 11 H 2.681855 2.463201 2.160854 3.085979 4.143838 12 C 3.678070 4.015607 2.463742 2.683676 4.930957 13 H 4.048352 4.614711 2.726350 2.501113 5.088516 14 H 4.561635 4.722693 3.442527 3.752955 5.893199 6 7 8 9 10 6 H 0.000000 7 C 2.079286 0.000000 8 H 3.045924 1.074137 0.000000 9 H 2.423973 1.072387 1.825557 0.000000 10 C 4.143838 4.930957 5.088516 5.893199 0.000000 11 H 4.686314 5.037331 4.964312 6.073201 1.075318 12 C 5.037331 6.118392 6.364343 7.024670 1.322855 13 H 4.964312 6.364343 6.773666 7.168491 2.096475 14 H 6.073201 7.024670 7.168491 7.972282 2.096611 11 12 13 14 11 H 0.000000 12 C 2.079286 0.000000 13 H 3.045924 1.074137 0.000000 14 H 2.423973 1.072387 1.825557 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000408 0.663650 0.000000 2 1 0 -0.935147 1.196005 0.000000 3 6 0 0.000408 -0.663650 0.000000 4 1 0 0.935147 -1.196005 0.000000 5 6 0 1.208742 1.487416 0.000000 6 1 0 2.141151 0.951765 0.000000 7 6 0 1.208742 2.810271 0.000000 8 1 0 0.294430 3.374011 0.000000 9 1 0 2.119986 3.375645 0.000000 10 6 0 -1.208742 -1.487416 0.000000 11 1 0 -2.141151 -0.951765 0.000000 12 6 0 -1.208742 -2.810271 0.000000 13 1 0 -0.294430 -3.374011 0.000000 14 1 0 -2.119986 -3.375645 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0229621 1.3458804 1.2820289 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.0363042446 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 29 6 6 29 NBsUse= 70 1.00D-06 NBFU= 29 6 6 29 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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= 4103086. SCF Done: E(RHF) = -230.518764607 A.U. after 10 cycles Convg = 0.2696D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137380 0.000000000 0.000913847 2 1 0.000493657 0.000000000 0.000690524 3 6 0.000137380 0.000000000 -0.000913847 4 1 -0.000493657 0.000000000 -0.000690524 5 6 -0.000031609 0.000000000 -0.000411088 6 1 -0.000682831 0.000000000 -0.000432665 7 6 0.002161108 0.000000000 -0.000535265 8 1 -0.000258403 0.000000000 0.000174466 9 1 0.000194502 0.000000000 -0.000019869 10 6 0.000031609 0.000000000 0.000411088 11 1 0.000682831 0.000000000 0.000432665 12 6 -0.002161108 0.000000000 0.000535265 13 1 0.000258403 0.000000000 -0.000174466 14 1 -0.000194502 0.000000000 0.000019869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161108 RMS 0.000597227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002032147 RMS 0.000692746 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.29D-01 RLast= 7.77D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01500 0.01500 0.01504 Eigenvalues --- 0.01504 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.14288 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16604 0.21966 Eigenvalues --- 0.22000 0.22000 0.23811 0.28519 0.28855 Eigenvalues --- 0.36758 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37260 0.53930 0.53939 Eigenvalues --- 0.633961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.69992340D-05. Quartic linear search produced a step of -0.12711. Iteration 1 RMS(Cart)= 0.00423058 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00067 -0.00089 0.00275 0.00186 2.03465 R2 2.50823 -0.00136 -0.00075 -0.00107 -0.00182 2.50642 R3 2.76484 -0.00065 0.00152 -0.00366 -0.00214 2.76270 R4 2.03278 0.00067 -0.00089 0.00275 0.00186 2.03465 R5 2.76484 -0.00065 0.00152 -0.00366 -0.00214 2.76270 R6 2.03206 0.00041 -0.00075 0.00193 0.00119 2.03324 R7 2.49983 -0.00203 -0.00096 -0.00185 -0.00282 2.49702 R8 2.02982 0.00019 -0.00044 0.00101 0.00058 2.03040 R9 2.02652 -0.00016 -0.00007 -0.00029 -0.00036 2.02616 R10 2.03206 0.00041 -0.00075 0.00193 0.00119 2.03324 R11 2.49983 -0.00203 -0.00096 -0.00185 -0.00282 2.49702 R12 2.02982 0.00019 -0.00044 0.00101 0.00058 2.03040 R13 2.02652 -0.00016 -0.00007 -0.00029 -0.00036 2.02616 A1 2.08912 0.00013 0.00189 -0.00274 -0.00085 2.08827 A2 2.02584 0.00118 0.00130 0.00392 0.00522 2.03106 A3 2.16823 -0.00131 -0.00319 -0.00118 -0.00437 2.16386 A4 2.08912 0.00013 0.00189 -0.00274 -0.00085 2.08827 A5 2.16823 -0.00131 -0.00319 -0.00118 -0.00437 2.16386 A6 2.02584 0.00118 0.00130 0.00392 0.00522 2.03106 A7 2.02210 0.00124 0.00157 0.00407 0.00564 2.02774 A8 2.16885 -0.00106 -0.00307 -0.00031 -0.00338 2.16547 A9 2.09224 -0.00018 0.00150 -0.00376 -0.00227 2.08997 A10 2.12331 0.00041 -0.00141 0.00408 0.00267 2.12598 A11 2.12611 -0.00032 -0.00165 0.00034 -0.00131 2.12480 A12 2.03376 -0.00009 0.00306 -0.00442 -0.00136 2.03240 A13 2.02210 0.00124 0.00157 0.00407 0.00564 2.02774 A14 2.16885 -0.00106 -0.00307 -0.00031 -0.00338 2.16547 A15 2.09224 -0.00018 0.00150 -0.00376 -0.00227 2.08997 A16 2.12331 0.00041 -0.00141 0.00408 0.00267 2.12598 A17 2.12611 -0.00032 -0.00165 0.00034 -0.00131 2.12480 A18 2.03376 -0.00009 0.00306 -0.00442 -0.00136 2.03240 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.011129 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-3.455582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001313 0.000000 -0.027387 2 1 0 -0.029533 0.000000 1.048860 3 6 0 1.172324 0.000000 -0.650213 4 1 0 1.203171 0.000000 -1.726460 5 6 0 -1.289368 0.000000 -0.714021 6 1 0 -1.254982 0.000000 -1.789417 7 6 0 -2.456980 0.000000 -0.095404 8 1 0 -2.529954 0.000000 0.976557 9 1 0 -3.382309 0.000000 -0.637042 10 6 0 2.463006 0.000000 0.036421 11 1 0 2.428619 0.000000 1.111817 12 6 0 3.630618 0.000000 -0.582196 13 1 0 3.703591 0.000000 -1.654157 14 1 0 4.555946 0.000000 -0.040558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076689 0.000000 3 C 1.326340 2.081180 0.000000 4 H 2.081180 3.036767 1.076689 0.000000 5 C 1.461960 2.166780 2.462520 2.690313 0.000000 6 H 2.164031 3.091527 2.681343 2.458959 1.075946 7 C 2.459234 2.683624 3.671466 4.007125 1.321365 8 H 2.723090 2.501466 4.043914 4.608961 2.096928 9 H 3.438106 3.752781 4.554652 4.713115 2.094355 10 C 2.462520 2.690313 1.461960 2.166780 3.826680 11 H 2.681343 2.458959 2.164031 3.091527 4.142116 12 C 3.671466 4.007125 2.459234 2.683624 4.921752 13 H 4.043914 4.608961 2.723090 2.501466 5.080699 14 H 4.554652 4.713115 3.438106 3.752781 5.883983 6 7 8 9 10 6 H 0.000000 7 C 2.077133 0.000000 8 H 3.045681 1.074442 0.000000 9 H 2.419398 1.072196 1.824886 0.000000 10 C 4.142116 4.921752 5.080699 5.883983 0.000000 11 H 4.688932 5.032541 4.960418 6.068393 1.075946 12 C 5.032541 6.107030 6.354711 7.013141 1.321365 13 H 4.960418 6.354711 6.765925 7.158527 2.096928 14 H 6.068393 7.013141 7.158527 7.960633 2.094355 11 12 13 14 11 H 0.000000 12 C 2.077133 0.000000 13 H 3.045681 1.074442 0.000000 14 H 2.419398 1.072196 1.824886 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001064 0.663169 0.000000 2 1 0 -0.937638 1.194288 0.000000 3 6 0 0.001064 -0.663169 0.000000 4 1 0 0.937638 -1.194288 0.000000 5 6 0 1.209927 1.482210 0.000000 6 1 0 2.144092 0.948361 0.000000 7 6 0 1.209927 2.803575 0.000000 8 1 0 0.296862 3.369912 0.000000 9 1 0 2.121747 3.367656 0.000000 10 6 0 -1.209927 -1.482210 0.000000 11 1 0 -2.144092 -0.948361 0.000000 12 6 0 -1.209927 -2.803575 0.000000 13 1 0 -0.296862 -3.369912 0.000000 14 1 0 -2.121747 -3.367656 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9385618 1.3507091 1.2862177 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.2229787963 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 29 6 6 29 NBsUse= 70 1.00D-06 NBFU= 29 6 6 29 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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= 4103086. SCF Done: E(RHF) = -230.518797045 A.U. after 9 cycles Convg = 0.3154D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256643 0.000000000 0.000634449 2 1 -0.000002899 0.000000000 -0.000200661 3 6 0.000256643 0.000000000 -0.000634449 4 1 0.000002899 0.000000000 0.000200661 5 6 0.000095909 0.000000000 -0.000387750 6 1 -0.000052657 0.000000000 0.000147956 7 6 -0.000177596 0.000000000 0.000198489 8 1 -0.000014898 0.000000000 -0.000068727 9 1 -0.000086866 0.000000000 -0.000025774 10 6 -0.000095909 0.000000000 0.000387750 11 1 0.000052657 0.000000000 -0.000147956 12 6 0.000177596 0.000000000 -0.000198489 13 1 0.000014898 0.000000000 0.000068727 14 1 0.000086866 0.000000000 0.000025774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634449 RMS 0.000192350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577531 RMS 0.000126961 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.39D-01 RLast= 1.59D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01496 0.01496 0.01499 Eigenvalues --- 0.01499 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.14139 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16425 0.21965 Eigenvalues --- 0.22000 0.22000 0.22635 0.28519 0.29915 Eigenvalues --- 0.37109 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38071 0.53768 0.53930 Eigenvalues --- 0.690751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37690328D-06. Quartic linear search produced a step of -0.05968. Iteration 1 RMS(Cart)= 0.00058676 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03465 -0.00020 -0.00011 -0.00040 -0.00051 2.03414 R2 2.50642 0.00058 0.00011 0.00078 0.00089 2.50731 R3 2.76270 0.00027 0.00013 0.00070 0.00082 2.76353 R4 2.03465 -0.00020 -0.00011 -0.00040 -0.00051 2.03414 R5 2.76270 0.00027 0.00013 0.00070 0.00082 2.76353 R6 2.03324 -0.00015 -0.00007 -0.00032 -0.00039 2.03285 R7 2.49702 0.00030 0.00017 0.00020 0.00037 2.49738 R8 2.03040 -0.00007 -0.00003 -0.00014 -0.00018 2.03022 R9 2.02616 0.00009 0.00002 0.00019 0.00021 2.02637 R10 2.03324 -0.00015 -0.00007 -0.00032 -0.00039 2.03285 R11 2.49702 0.00030 0.00017 0.00020 0.00037 2.49738 R12 2.03040 -0.00007 -0.00003 -0.00014 -0.00018 2.03022 R13 2.02616 0.00009 0.00002 0.00019 0.00021 2.02637 A1 2.08827 0.00002 0.00005 0.00014 0.00019 2.08846 A2 2.03106 0.00000 -0.00031 0.00040 0.00009 2.03115 A3 2.16386 -0.00002 0.00026 -0.00055 -0.00029 2.16358 A4 2.08827 0.00002 0.00005 0.00014 0.00019 2.08846 A5 2.16386 -0.00002 0.00026 -0.00055 -0.00029 2.16358 A6 2.03106 0.00000 -0.00031 0.00040 0.00009 2.03115 A7 2.02774 0.00003 -0.00034 0.00068 0.00034 2.02809 A8 2.16547 0.00003 0.00020 -0.00026 -0.00006 2.16541 A9 2.08997 -0.00006 0.00014 -0.00042 -0.00029 2.08969 A10 2.12598 0.00001 -0.00016 0.00021 0.00006 2.12604 A11 2.12480 0.00002 0.00008 -0.00007 0.00000 2.12481 A12 2.03240 -0.00003 0.00008 -0.00014 -0.00006 2.03234 A13 2.02774 0.00003 -0.00034 0.00068 0.00034 2.02809 A14 2.16547 0.00003 0.00020 -0.00026 -0.00006 2.16541 A15 2.08997 -0.00006 0.00014 -0.00042 -0.00029 2.08969 A16 2.12598 0.00001 -0.00016 0.00021 0.00006 2.12604 A17 2.12480 0.00002 0.00008 -0.00007 0.00000 2.12481 A18 2.03240 -0.00003 0.00008 -0.00014 -0.00006 2.03234 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-8.196039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001173 0.000000 -0.027152 2 1 0 -0.029644 0.000000 1.048825 3 6 0 1.172464 0.000000 -0.650448 4 1 0 1.203282 0.000000 -1.726425 5 6 0 -1.289844 0.000000 -0.714085 6 1 0 -1.255756 0.000000 -1.789285 7 6 0 -2.457636 0.000000 -0.095393 8 1 0 -2.530677 0.000000 0.976469 9 1 0 -3.383055 0.000000 -0.637096 10 6 0 2.463482 0.000000 0.036485 11 1 0 2.429394 0.000000 1.111685 12 6 0 3.631274 0.000000 -0.582207 13 1 0 3.704315 0.000000 -1.654069 14 1 0 4.556693 0.000000 -0.040504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 C 1.326809 2.081489 0.000000 4 H 2.081489 3.036794 1.076418 0.000000 5 C 1.462396 2.167015 2.463131 2.690820 0.000000 6 H 2.164482 3.091637 2.682015 2.459842 1.075740 7 C 2.459756 2.684097 3.672290 4.007816 1.321559 8 H 2.723513 2.502079 4.044764 4.609565 2.097055 9 H 3.438755 3.753358 4.555539 4.713929 2.094627 10 C 2.463131 2.690820 1.462396 2.167015 3.827638 11 H 2.682015 2.459842 2.164482 3.091637 4.143207 12 C 3.672290 4.007816 2.459756 2.684097 4.922884 13 H 4.044764 4.609565 2.723513 2.502079 5.081850 14 H 4.555539 4.713929 3.438755 3.753358 5.885211 6 7 8 9 10 6 H 0.000000 7 C 2.076965 0.000000 8 H 3.045459 1.074348 0.000000 9 H 2.419285 1.072308 1.824867 0.000000 10 C 4.143207 4.922884 5.081850 5.885211 0.000000 11 H 4.689985 5.033895 4.961914 6.069827 1.075740 12 C 5.033895 6.108339 6.356029 7.014544 1.321559 13 H 4.961914 6.356029 6.767190 7.159962 2.097055 14 H 6.069827 7.014544 7.159962 7.962131 2.094627 11 12 13 14 11 H 0.000000 12 C 2.076965 0.000000 13 H 3.045459 1.074348 0.000000 14 H 2.419285 1.072308 1.824867 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001215 0.663403 0.000000 2 1 0 -0.937572 1.194357 0.000000 3 6 0 0.001215 -0.663403 0.000000 4 1 0 0.937572 -1.194357 0.000000 5 6 0 1.210185 1.482617 0.000000 6 1 0 2.144325 0.949137 0.000000 7 6 0 1.210185 2.804176 0.000000 8 1 0 0.297232 3.370514 0.000000 9 1 0 2.122098 3.368320 0.000000 10 6 0 -1.210185 -1.482617 0.000000 11 1 0 -2.144325 -0.949137 0.000000 12 6 0 -1.210185 -2.804176 0.000000 13 1 0 -0.297232 -3.370514 0.000000 14 1 0 -2.122098 -3.368320 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9335923 1.3500970 1.2856513 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.1883463359 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 29 6 6 29 NBsUse= 70 1.00D-06 NBFU= 29 6 6 29 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 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= 4103086. SCF Done: E(RHF) = -230.518797833 A.U. after 7 cycles Convg = 0.4515D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014928 0.000000000 -0.000012896 2 1 -0.000000452 0.000000000 -0.000024404 3 6 -0.000014928 0.000000000 0.000012896 4 1 0.000000452 0.000000000 0.000024404 5 6 0.000056747 0.000000000 -0.000005563 6 1 0.000006843 0.000000000 0.000009091 7 6 -0.000007201 0.000000000 0.000014643 8 1 -0.000012178 0.000000000 0.000000096 9 1 -0.000006465 0.000000000 0.000003638 10 6 -0.000056747 0.000000000 0.000005563 11 1 -0.000006843 0.000000000 -0.000009091 12 6 0.000007201 0.000000000 -0.000014643 13 1 0.000012178 0.000000000 -0.000000096 14 1 0.000006465 0.000000000 -0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056747 RMS 0.000015174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053333 RMS 0.000014775 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.61D-01 RLast= 2.02D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01496 0.01496 0.01499 Eigenvalues --- 0.01499 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.13780 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16117 0.16529 0.21747 Eigenvalues --- 0.22000 0.22000 0.22675 0.28519 0.31368 Eigenvalues --- 0.36748 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37387 0.53930 0.55883 Eigenvalues --- 0.691591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77933818D-08. Quartic linear search produced a step of -0.03699. Iteration 1 RMS(Cart)= 0.00008244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03414 -0.00002 0.00002 -0.00009 -0.00007 2.03407 R2 2.50731 -0.00005 -0.00003 -0.00004 -0.00007 2.50723 R3 2.76353 -0.00004 -0.00003 -0.00010 -0.00013 2.76340 R4 2.03414 -0.00002 0.00002 -0.00009 -0.00007 2.03407 R5 2.76353 -0.00004 -0.00003 -0.00010 -0.00013 2.76340 R6 2.03285 -0.00001 0.00001 -0.00004 -0.00003 2.03283 R7 2.49738 0.00003 -0.00001 0.00008 0.00007 2.49745 R8 2.03022 0.00000 0.00001 -0.00001 0.00000 2.03022 R9 2.02637 0.00000 -0.00001 0.00002 0.00001 2.02638 R10 2.03285 -0.00001 0.00001 -0.00004 -0.00003 2.03283 R11 2.49738 0.00003 -0.00001 0.00008 0.00007 2.49745 R12 2.03022 0.00000 0.00001 -0.00001 0.00000 2.03022 R13 2.02637 0.00000 -0.00001 0.00002 0.00001 2.02638 A1 2.08846 0.00001 -0.00001 0.00003 0.00002 2.08848 A2 2.03115 0.00000 0.00000 0.00002 0.00002 2.03117 A3 2.16358 -0.00001 0.00001 -0.00005 -0.00004 2.16354 A4 2.08846 0.00001 -0.00001 0.00003 0.00002 2.08848 A5 2.16358 -0.00001 0.00001 -0.00005 -0.00004 2.16354 A6 2.03115 0.00000 0.00000 0.00002 0.00002 2.03117 A7 2.02809 -0.00001 -0.00001 -0.00003 -0.00005 2.02804 A8 2.16541 0.00001 0.00000 0.00003 0.00003 2.16544 A9 2.08969 0.00000 0.00001 0.00000 0.00002 2.08970 A10 2.12604 0.00001 0.00000 0.00008 0.00008 2.12612 A11 2.12481 0.00000 0.00000 0.00001 0.00001 2.12481 A12 2.03234 -0.00001 0.00000 -0.00009 -0.00009 2.03225 A13 2.02809 -0.00001 -0.00001 -0.00003 -0.00005 2.02804 A14 2.16541 0.00001 0.00000 0.00003 0.00003 2.16544 A15 2.08969 0.00000 0.00001 0.00000 0.00002 2.08970 A16 2.12604 0.00001 0.00000 0.00008 0.00008 2.12612 A17 2.12481 0.00000 0.00000 0.00001 0.00001 2.12481 A18 2.03234 -0.00001 0.00000 -0.00009 -0.00009 2.03225 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.505956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3268 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.4624 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0764 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4624 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0757 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3216 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0723 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0757 -DE/DX = 0.0 ! ! R11 R(10,12) 1.3216 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0743 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.66 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.3763 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.9637 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.66 -DE/DX = 0.0 ! ! A5 A(1,3,10) 123.9637 -DE/DX = 0.0 ! ! A6 A(4,3,10) 116.3763 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.201 -DE/DX = 0.0 ! ! A8 A(1,5,7) 124.0687 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.7304 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.8129 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.7425 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4446 -DE/DX = 0.0 ! ! A13 A(3,10,11) 116.201 -DE/DX = 0.0 ! ! A14 A(3,10,12) 124.0687 -DE/DX = 0.0 ! ! A15 A(11,10,12) 119.7304 -DE/DX = 0.0 ! ! A16 A(10,12,13) 121.8129 -DE/DX = 0.0 ! ! A17 A(10,12,14) 121.7425 -DE/DX = 0.0 ! ! A18 A(13,12,14) 116.4446 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,10) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,10,11) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,10,12) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,10,11) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,10,12) 0.0 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 180.0 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,10,12,13) 0.0 -DE/DX = 0.0 ! ! D18 D(3,10,12,14) 180.0 -DE/DX = 0.0 ! ! D19 D(11,10,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(11,10,12,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001173 0.000000 -0.027152 2 1 0 -0.029644 0.000000 1.048825 3 6 0 1.172464 0.000000 -0.650448 4 1 0 1.203282 0.000000 -1.726425 5 6 0 -1.289844 0.000000 -0.714085 6 1 0 -1.255756 0.000000 -1.789285 7 6 0 -2.457636 0.000000 -0.095393 8 1 0 -2.530677 0.000000 0.976469 9 1 0 -3.383055 0.000000 -0.637096 10 6 0 2.463482 0.000000 0.036485 11 1 0 2.429394 0.000000 1.111685 12 6 0 3.631274 0.000000 -0.582207 13 1 0 3.704315 0.000000 -1.654069 14 1 0 4.556693 0.000000 -0.040504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 C 1.326809 2.081489 0.000000 4 H 2.081489 3.036794 1.076418 0.000000 5 C 1.462396 2.167015 2.463131 2.690820 0.000000 6 H 2.164482 3.091637 2.682015 2.459842 1.075740 7 C 2.459756 2.684097 3.672290 4.007816 1.321559 8 H 2.723513 2.502079 4.044764 4.609565 2.097055 9 H 3.438755 3.753358 4.555539 4.713929 2.094627 10 C 2.463131 2.690820 1.462396 2.167015 3.827638 11 H 2.682015 2.459842 2.164482 3.091637 4.143207 12 C 3.672290 4.007816 2.459756 2.684097 4.922884 13 H 4.044764 4.609565 2.723513 2.502079 5.081850 14 H 4.555539 4.713929 3.438755 3.753358 5.885211 6 7 8 9 10 6 H 0.000000 7 C 2.076965 0.000000 8 H 3.045459 1.074348 0.000000 9 H 2.419285 1.072308 1.824867 0.000000 10 C 4.143207 4.922884 5.081850 5.885211 0.000000 11 H 4.689985 5.033895 4.961914 6.069827 1.075740 12 C 5.033895 6.108339 6.356029 7.014544 1.321559 13 H 4.961914 6.356029 6.767190 7.159962 2.097055 14 H 6.069827 7.014544 7.159962 7.962131 2.094627 11 12 13 14 11 H 0.000000 12 C 2.076965 0.000000 13 H 3.045459 1.074348 0.000000 14 H 2.419285 1.072308 1.824867 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001215 0.663403 0.000000 2 1 0 -0.937572 1.194357 0.000000 3 6 0 0.001215 -0.663403 0.000000 4 1 0 0.937572 -1.194357 0.000000 5 6 0 1.210185 1.482617 0.000000 6 1 0 2.144325 0.949137 0.000000 7 6 0 1.210185 2.804176 0.000000 8 1 0 0.297232 3.370514 0.000000 9 1 0 2.122098 3.368320 0.000000 10 6 0 -1.210185 -1.482617 0.000000 11 1 0 -2.144325 -0.949137 0.000000 12 6 0 -1.210185 -2.804176 0.000000 13 1 0 -0.297232 -3.370514 0.000000 14 1 0 -2.122098 -3.368320 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9335923 1.3500970 1.2856513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18007 -11.18005 -11.17916 -11.17913 -11.16683 Alpha occ. eigenvalues -- -11.16681 -1.11213 -1.06175 -0.99251 -0.84244 Alpha occ. eigenvalues -- -0.76424 -0.76094 -0.67206 -0.63991 -0.60543 Alpha occ. eigenvalues -- -0.57036 -0.54565 -0.51104 -0.48289 -0.47201 Alpha occ. eigenvalues -- -0.39991 -0.29654 Alpha virt. eigenvalues -- 0.10193 0.21962 0.26899 0.29363 0.29814 Alpha virt. eigenvalues -- 0.30626 0.31947 0.34398 0.36945 0.37487 Alpha virt. eigenvalues -- 0.39905 0.52364 0.58383 0.58759 0.59060 Alpha virt. eigenvalues -- 0.63278 0.84517 0.86035 0.96214 0.96738 Alpha virt. eigenvalues -- 0.99160 0.99814 1.04246 1.06848 1.10503 Alpha virt. eigenvalues -- 1.10503 1.11477 1.13630 1.13816 1.14730 Alpha virt. eigenvalues -- 1.31536 1.31728 1.33774 1.37070 1.37674 Alpha virt. eigenvalues -- 1.37920 1.46380 1.52884 1.56622 1.59797 Alpha virt. eigenvalues -- 1.62250 1.69225 1.76660 1.79397 1.85787 Alpha virt. eigenvalues -- 1.96860 2.11145 2.29181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228652 0.404211 0.522122 -0.042069 0.333989 -0.042215 2 H 0.404211 0.434729 -0.042069 0.002021 -0.035917 0.001544 3 C 0.522122 -0.042069 5.228652 0.404211 -0.090845 0.003048 4 H -0.042069 0.002021 0.404211 0.434729 0.000165 0.002590 5 C 0.333989 -0.035917 -0.090845 0.000165 5.210775 0.401603 6 H -0.042215 0.001544 0.003048 0.002590 0.401603 0.436613 7 C -0.091725 0.002057 0.001807 0.000117 0.528691 -0.034082 8 H 0.000423 0.002148 0.000116 0.000006 -0.057827 0.002079 9 H 0.002575 0.000007 -0.000064 -0.000002 -0.049323 -0.002148 10 C -0.090845 0.000165 0.333989 -0.035917 0.002550 0.000020 11 H 0.003048 0.002590 -0.042215 0.001544 0.000020 0.000004 12 C 0.001807 0.000117 -0.091725 0.002057 -0.000059 0.000000 13 H 0.000116 0.000006 0.000423 0.002148 -0.000002 0.000000 14 H -0.000064 -0.000002 0.002575 0.000007 0.000000 0.000000 7 8 9 10 11 12 1 C -0.091725 0.000423 0.002575 -0.090845 0.003048 0.001807 2 H 0.002057 0.002148 0.000007 0.000165 0.002590 0.000117 3 C 0.001807 0.000116 -0.000064 0.333989 -0.042215 -0.091725 4 H 0.000117 0.000006 -0.000002 -0.035917 0.001544 0.002057 5 C 0.528691 -0.057827 -0.049323 0.002550 0.000020 -0.000059 6 H -0.034082 0.002079 -0.002148 0.000020 0.000004 0.000000 7 C 5.209571 0.401316 0.396035 -0.000059 0.000000 0.000000 8 H 0.401316 0.461439 -0.020639 -0.000002 0.000000 0.000000 9 H 0.396035 -0.020639 0.456258 0.000000 0.000000 0.000000 10 C -0.000059 -0.000002 0.000000 5.210775 0.401603 0.528691 11 H 0.000000 0.000000 0.000000 0.401603 0.436613 -0.034082 12 C 0.000000 0.000000 0.000000 0.528691 -0.034082 5.209571 13 H 0.000000 0.000000 0.000000 -0.057827 0.002079 0.401316 14 H 0.000000 0.000000 0.000000 -0.049323 -0.002148 0.396035 13 14 1 C 0.000116 -0.000064 2 H 0.000006 -0.000002 3 C 0.000423 0.002575 4 H 0.002148 0.000007 5 C -0.000002 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C -0.057827 -0.049323 11 H 0.002079 -0.002148 12 C 0.401316 0.396035 13 H 0.461439 -0.020639 14 H -0.020639 0.456258 Mulliken atomic charges: 1 1 C -0.230025 2 H 0.228393 3 C -0.230025 4 H 0.228393 5 C -0.243820 6 H 0.230943 7 C -0.413729 8 H 0.210938 9 H 0.217301 10 C -0.243820 11 H 0.230943 12 C -0.413729 13 H 0.210938 14 H 0.217301 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001632 2 H 0.000000 3 C -0.001632 4 H 0.000000 5 C -0.012878 6 H 0.000000 7 C 0.014509 8 H 0.000000 9 H 0.000000 10 C -0.012878 11 H 0.000000 12 C 0.014509 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 907.9954 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= -33.5265 YY= -33.4314 ZZ= -42.9935 XY= -0.3230 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1240 YY= 3.2191 ZZ= -6.3430 XY= -0.3230 XZ= 0.0000 YZ= 0.0000 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= -277.0591 YYYY= -837.4726 ZZZZ= -45.5014 XXXY= -183.9917 XXXZ= 0.0000 YYYX= -182.9910 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.6892 XXZZ= -65.6346 YYZZ= -182.9293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -78.8525 N-N= 1.951883463359D+02 E-N=-9.259140800542D+02 KE= 2.300635429958D+02 Symmetry AG KE= 1.138424463292D+02 Symmetry BG KE= 1.935769514432D+00 Symmetry AU KE= 3.982528644281D+00 Symmetry BU KE= 1.103027985078D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 C,5,B6,1,A5,3,D4,0 H,7,B7,5,A6,1,D5,0 H,7,B8,5,A7,1,D6,0 C,3,B9,1,A8,5,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 H,12,B13,10,A12,3,D11,0 Variables: B1=1.07641824 B2=1.32680871 B3=1.07641824 B4=1.4623961 B5=1.07574025 B6=1.32155874 B7=1.07434774 B8=1.0723075 B9=1.4623961 B10=1.07574025 B11=1.32155874 B12=1.07434774 B13=1.0723075 A1=119.66000537 A2=119.66000537 A3=123.96373748 A4=116.20095864 A5=124.06866837 A6=121.81285113 A7=121.7425334 A8=123.96373748 A9=116.20095864 A10=124.06866837 A11=121.81285113 A12=121.7425334 D1=180. D2=0. D3=0. D4=180. D5=0. D6=180. D7=180. D8=0. D9=180. D10=0. D11=180. 1\1\GINC-CLARK\FOpt\RHF\3-21G\C6H8\RGLASER\16-Oct-2006\0\\# opt rhf/3- 21g geom=connectivity\\hexatriene\\0,1\C,0.0011731382,0.,-0.027151992\ H,-0.0296443781,0.,1.0488250117\C,1.172464489,0.,-0.650448008\H,1.2032 820053,0.,-1.7264250117\C,-1.2898441191,0.,-0.7140848864\H,-1.25575624 57,0.,-1.7892849155\C,-2.4576358795,0.,-0.0953927969\H,-2.530677292,0. ,0.9764691463\H,-3.3830553455,0.,-0.6370958452\C,2.4634817463,0.,0.036 4848864\H,2.4293938729,0.,1.1116849155\C,3.6312735067,0.,-0.5822072031 \H,3.7043149192,0.,-1.6540691463\H,4.5566929727,0.,-0.0405041548\\Vers ion=IA64L-G03RevD.01\State=1-AG\HF=-230.5187978\RMSD=4.515e-09\RMSF=1. 517e-05\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH(C6H8)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 16 10:03:06 2006.