Entering Gaussian System, Link 0=g03 Input=benzene.com Output=benzene.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-19122.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 19123. 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/benzene %int=/scratch/benzene %d2e=/scratch/benzene %nosave %mem=100MW %chk=/scratch/benzene %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; ------- benzene ------- 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 C 3 B8 1 A7 5 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 H 11 B11 9 A10 3 D9 0 Variables: B1 1.09092 B2 1.26202 B3 1.12927 B4 1.55433 B5 1.15264 B6 1.33632 B7 1.22171 B8 1.50799 B9 1.14487 B10 1.3697 B11 1.16123 A1 121.35256 A2 125.09408 A3 119.67035 A4 118.20113 A5 122.61279 A6 125.67044 A7 116.62701 A8 112.92161 A9 121.93967 A10 106.5992 D1 -9.07365 D2 175.7862 D3 -169.47144 D4 18.44289 D5 157.68927 D6 -3.50295 D7 168.83506 D8 -11.25705 D9 -161.57131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.262 estimate D2E/DX2 ! ! R3 R(1,5) 1.5543 estimate D2E/DX2 ! ! R4 R(3,4) 1.1293 estimate D2E/DX2 ! ! R5 R(3,9) 1.508 estimate D2E/DX2 ! ! R6 R(5,6) 1.1526 estimate D2E/DX2 ! ! R7 R(5,7) 1.3363 estimate D2E/DX2 ! ! R8 R(7,8) 1.2217 estimate D2E/DX2 ! ! R9 R(7,11) 1.442 estimate D2E/DX2 ! ! R10 R(9,10) 1.1449 estimate D2E/DX2 ! ! R11 R(9,11) 1.3697 estimate D2E/DX2 ! ! R12 R(11,12) 1.1612 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.3526 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.8025 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.6704 estimate D2E/DX2 ! ! A4 A(1,3,4) 125.0941 estimate D2E/DX2 ! ! A5 A(1,3,9) 116.627 estimate D2E/DX2 ! ! A6 A(4,3,9) 118.2752 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.2011 estimate D2E/DX2 ! ! A8 A(1,5,7) 122.6128 estimate D2E/DX2 ! ! A9 A(6,5,7) 118.7231 estimate D2E/DX2 ! ! A10 A(5,7,8) 125.6704 estimate D2E/DX2 ! ! A11 A(5,7,11) 114.9455 estimate D2E/DX2 ! ! A12 A(8,7,11) 119.1355 estimate D2E/DX2 ! ! A13 A(3,9,10) 112.9216 estimate D2E/DX2 ! ! A14 A(3,9,11) 121.9397 estimate D2E/DX2 ! ! A15 A(10,9,11) 125.1386 estimate D2E/DX2 ! ! A16 A(7,11,9) 120.8601 estimate D2E/DX2 ! ! A17 A(7,11,12) 132.247 estimate D2E/DX2 ! ! A18 A(9,11,12) 106.5992 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -9.0737 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 171.6372 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 175.7862 estimate D2E/DX2 ! ! D4 D(5,1,3,9) -3.503 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 15.2644 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -156.8212 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -169.4714 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 18.4429 estimate D2E/DX2 ! ! D9 D(1,3,9,10) 168.8351 estimate D2E/DX2 ! ! D10 D(1,3,9,11) -11.257 estimate D2E/DX2 ! ! D11 D(4,3,9,10) -10.5045 estimate D2E/DX2 ! ! D12 D(4,3,9,11) 169.4034 estimate D2E/DX2 ! ! D13 D(1,5,7,8) 157.6893 estimate D2E/DX2 ! ! D14 D(1,5,7,11) -16.5004 estimate D2E/DX2 ! ! D15 D(6,5,7,8) -14.357 estimate D2E/DX2 ! ! D16 D(6,5,7,11) 171.4534 estimate D2E/DX2 ! ! D17 D(5,7,11,9) 1.4137 estimate D2E/DX2 ! ! D18 D(5,7,11,12) 174.2869 estimate D2E/DX2 ! ! D19 D(8,7,11,9) -173.1835 estimate D2E/DX2 ! ! D20 D(8,7,11,12) -0.3103 estimate D2E/DX2 ! ! D21 D(3,9,11,7) 12.9294 estimate D2E/DX2 ! ! D22 D(3,9,11,12) -161.5713 estimate D2E/DX2 ! ! D23 D(10,9,11,7) -167.1743 estimate D2E/DX2 ! ! D24 D(10,9,11,12) 18.325 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 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 1.090916 3 6 0 1.077745 0.000000 -0.656635 4 1 0 2.106923 0.145716 -0.215247 5 6 0 -1.357223 -0.114416 -0.748864 6 1 0 -2.325791 0.072318 -0.152558 7 6 0 -1.452114 -0.567033 -2.002609 8 1 0 -2.454918 -1.040726 -2.515026 9 6 0 0.960971 -0.196062 -2.147253 10 1 0 1.939420 0.015408 -2.702807 11 6 0 -0.211244 -0.589069 -2.736780 12 1 0 0.066167 -0.994042 -3.789158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090916 0.000000 3 C 1.262024 2.053160 0.000000 4 H 2.122896 2.483227 1.129275 0.000000 5 C 1.554331 2.289091 2.439400 3.514644 0.000000 6 H 2.331910 2.638325 3.441421 4.433764 1.152638 7 C 2.537835 3.464110 2.921192 4.045914 1.336317 8 H 3.665391 4.484702 4.125099 5.244714 2.276469 9 C 2.360636 3.383436 1.507985 2.272149 2.708539 10 H 3.326673 4.260741 2.220257 2.496596 3.834397 11 C 2.807417 3.878515 2.517042 3.503132 2.343154 12 H 3.917935 4.980725 3.438621 4.270430 3.470326 6 7 8 9 10 6 H 0.000000 7 C 2.143542 0.000000 8 H 2.614727 1.221709 0.000000 9 C 3.854042 2.445715 3.537939 0.000000 10 H 4.969812 3.511697 4.523371 1.144867 0.000000 11 C 3.403960 1.441961 2.299401 1.369703 2.234256 12 H 4.481456 2.383122 2.825148 2.033052 2.389189 11 12 11 C 0.000000 12 H 1.161232 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984360 -1.012406 -0.060082 2 1 0 1.622559 -1.867357 -0.287811 3 6 0 1.443619 0.162915 -0.039926 4 1 0 2.538262 0.433385 -0.102087 5 6 0 -0.540208 -1.246144 0.132273 6 1 0 -0.909549 -2.325908 0.294360 7 6 0 -1.444325 -0.276544 -0.035628 8 1 0 -2.629740 -0.442416 -0.280273 9 6 0 0.438448 1.279108 0.093349 10 1 0 0.924176 2.293213 0.308711 11 6 0 -0.907465 1.061748 -0.038399 12 1 0 -1.392285 2.097019 -0.242417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9305853 5.1584509 2.7838277 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.4347955563 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3428895. SCF Done: E(RHF) = -229.332986658 A.U. after 14 cycles Convg = 0.4652D-08 -V/T = 2.0049 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20186 -11.19888 -11.19177 -11.19070 -11.18340 Alpha occ. eigenvalues -- -11.18005 -1.14798 -1.03510 -0.99185 -0.80852 Alpha occ. eigenvalues -- -0.79365 -0.69240 -0.62689 -0.60686 -0.59622 Alpha occ. eigenvalues -- -0.55524 -0.51515 -0.46919 -0.45635 -0.36114 Alpha occ. eigenvalues -- -0.32318 Alpha virt. eigenvalues -- 0.13028 0.16411 0.23549 0.28247 0.30415 Alpha virt. eigenvalues -- 0.32793 0.34137 0.35144 0.36334 0.44502 Alpha virt. eigenvalues -- 0.49187 0.51709 0.55767 0.72181 0.81695 Alpha virt. eigenvalues -- 0.85351 0.93453 0.94783 0.97288 0.99778 Alpha virt. eigenvalues -- 1.03572 1.05361 1.09684 1.09904 1.10998 Alpha virt. eigenvalues -- 1.13165 1.14614 1.16745 1.22379 1.24967 Alpha virt. eigenvalues -- 1.27416 1.35424 1.36478 1.41360 1.52361 Alpha virt. eigenvalues -- 1.54301 1.56824 1.66609 1.71182 1.73759 Alpha virt. eigenvalues -- 1.74965 1.86318 2.09216 2.16732 2.56226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196338 0.395592 0.455994 -0.033169 0.458320 -0.026094 2 H 0.395592 0.428696 -0.043501 -0.002016 -0.021432 -0.000431 3 C 0.455994 -0.043501 5.245817 0.392834 -0.108544 0.001785 4 H -0.033169 -0.002016 0.392834 0.426358 0.002107 -0.000026 5 C 0.458320 -0.021432 -0.108544 0.002107 5.138558 0.387891 6 H -0.026094 -0.000431 0.001785 -0.000026 0.387891 0.454959 7 C -0.086799 0.001302 0.003476 -0.000103 0.519566 -0.041353 8 H 0.001448 -0.000020 -0.000123 0.000001 -0.022682 -0.002088 9 C -0.127129 0.003188 0.420291 -0.023590 -0.013061 0.000053 10 H 0.002971 -0.000054 -0.039143 -0.000445 0.000115 0.000000 11 C -0.001444 -0.000118 -0.091037 0.001138 -0.137701 0.003444 12 H -0.000125 0.000002 0.003127 -0.000038 0.001486 -0.000024 7 8 9 10 11 12 1 C -0.086799 0.001448 -0.127129 0.002971 -0.001444 -0.000125 2 H 0.001302 -0.000020 0.003188 -0.000054 -0.000118 0.000002 3 C 0.003476 -0.000123 0.420291 -0.039143 -0.091037 0.003127 4 H -0.000103 0.000001 -0.023590 -0.000445 0.001138 -0.000038 5 C 0.519566 -0.022682 -0.013061 0.000115 -0.137701 0.001486 6 H -0.041353 -0.002088 0.000053 0.000000 0.003444 -0.000024 7 C 5.169600 0.379196 -0.101196 0.001518 0.409566 -0.011409 8 H 0.379196 0.444637 0.001772 -0.000019 -0.028363 -0.000845 9 C -0.101196 0.001772 5.207940 0.391855 0.506962 -0.057943 10 H 0.001518 -0.000019 0.391855 0.452524 -0.028991 -0.002840 11 C 0.409566 -0.028363 0.506962 -0.028991 5.226368 0.388670 12 H -0.011409 -0.000845 -0.057943 -0.002840 0.388670 0.444655 Mulliken atomic charges: 1 1 C -0.235904 2 H 0.238792 3 C -0.240977 4 H 0.236949 5 C -0.204623 6 H 0.221882 7 C -0.243365 8 H 0.227086 9 C -0.209142 10 H 0.222509 11 C -0.248493 12 H 0.235284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002888 2 H 0.000000 3 C -0.004028 4 H 0.000000 5 C 0.017260 6 H 0.000000 7 C -0.016278 8 H 0.000000 9 C 0.013367 10 H 0.000000 11 C -0.013209 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 472.6728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2091 Y= -0.0222 Z= -0.3200 Tot= 0.3829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4961 YY= -32.1832 ZZ= -41.2769 XY= 0.4115 XZ= 0.4931 YZ= 0.1131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4893 YY= 2.8022 ZZ= -6.2915 XY= 0.4115 XZ= 0.4931 YZ= 0.1131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5250 YYY= 0.5812 ZZZ= -0.4370 XYY= 0.8977 XXY= -0.4477 XXZ= -3.3725 XZZ= 0.4604 YZZ= -0.2201 YYZ= 0.4101 XYZ= 2.2761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.7213 YYYY= -256.6369 ZZZZ= -47.3175 XXXY= 5.1259 XXXZ= 4.0353 YYYX= -0.8420 YYYZ= -0.2265 ZZZX= 0.4427 ZZZY= 0.2505 XXYY= -92.3088 XXZZ= -67.8803 YYZZ= -61.4724 XXYZ= 1.3619 YYXZ= 0.3409 ZZXY= -0.1310 N-N= 2.004347955563D+02 E-N=-9.334958176525D+02 KE= 2.282129967584D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.149051742 -0.000498629 0.047337855 2 1 -0.008895031 0.008702091 -0.013163290 3 6 0.109512071 0.004943482 -0.106986532 4 1 -0.034315151 -0.008042801 -0.013229933 5 6 -0.012491541 0.000432763 0.080100551 6 1 0.042819506 -0.012618217 -0.018232266 7 6 -0.019124496 -0.033995153 -0.051334464 8 1 0.057110900 0.040041750 0.032483060 9 6 0.040170189 0.017413926 0.031164528 10 1 -0.040925931 -0.020450457 0.012181728 11 6 0.056054660 -0.016138607 -0.036705730 12 1 -0.040863435 0.020209851 0.036384491 ------------------------------------------------------------------- Cartesian Forces: Max 0.149051742 RMS 0.047703442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121149752 RMS 0.028047108 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01094 0.01379 0.01697 0.01908 0.01947 Eigenvalues --- 0.02143 0.02367 0.02551 0.02937 0.15838 Eigenvalues --- 0.15897 0.15939 0.15952 0.15999 0.16000 Eigenvalues --- 0.21602 0.21818 0.22004 0.23146 0.26772 Eigenvalues --- 0.27726 0.28472 0.29171 0.30642 0.30836 Eigenvalues --- 0.34707 0.38177 0.48951 0.55986 0.75919 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.89745260D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.04943594 RMS(Int)= 0.00120392 Iteration 2 RMS(Cart)= 0.00127549 RMS(Int)= 0.00021334 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00021334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06153 -0.01316 0.00000 -0.01635 -0.01635 2.04518 R2 2.38488 0.12115 0.00000 0.07835 0.07843 2.46331 R3 2.93726 -0.07592 0.00000 -0.10848 -0.10834 2.82892 R4 2.13402 -0.03748 0.00000 -0.05124 -0.05124 2.08278 R5 2.84968 -0.04357 0.00000 -0.05693 -0.05700 2.79268 R6 2.17817 -0.04746 0.00000 -0.06854 -0.06854 2.10963 R7 2.52527 0.01244 0.00000 0.00968 0.00977 2.53504 R8 2.30869 -0.07603 0.00000 -0.12750 -0.12750 2.18120 R9 2.72491 -0.00449 0.00000 -0.01007 -0.01016 2.71476 R10 2.16349 -0.04467 0.00000 -0.06335 -0.06335 2.10013 R11 2.58836 -0.01770 0.00000 -0.01927 -0.01943 2.56893 R12 2.19441 -0.04978 0.00000 -0.07332 -0.07332 2.12109 A1 2.11800 0.01384 0.00000 0.02051 0.02050 2.13850 A2 2.07350 -0.00302 0.00000 -0.01645 -0.01651 2.05699 A3 2.08864 -0.01095 0.00000 -0.00426 -0.00420 2.08445 A4 2.18330 -0.00588 0.00000 -0.01665 -0.01663 2.16668 A5 2.03553 0.00955 0.00000 0.02869 0.02856 2.06409 A6 2.06429 -0.00362 0.00000 -0.01190 -0.01187 2.05242 A7 2.06300 0.00206 0.00000 0.00036 0.00025 2.06325 A8 2.14000 -0.01580 0.00000 -0.02274 -0.02290 2.11709 A9 2.07211 0.01449 0.00000 0.02596 0.02584 2.09795 A10 2.19336 -0.01982 0.00000 -0.03263 -0.03265 2.16072 A11 2.00618 0.02892 0.00000 0.04309 0.04296 2.04914 A12 2.07931 -0.00861 0.00000 -0.00909 -0.00908 2.07023 A13 1.97085 0.01811 0.00000 0.03782 0.03794 2.00879 A14 2.12825 -0.00993 0.00000 -0.01937 -0.01963 2.10862 A15 2.18408 -0.00818 0.00000 -0.01844 -0.01832 2.16576 A16 2.10941 0.00112 0.00000 -0.00968 -0.01003 2.09938 A17 2.30814 -0.03178 0.00000 -0.06191 -0.06182 2.24632 A18 1.86051 0.03100 0.00000 0.07296 0.07315 1.93366 D1 -0.15837 0.00264 0.00000 0.01666 0.01677 -0.14159 D2 2.99563 -0.00219 0.00000 0.00254 0.00290 2.99854 D3 3.06805 0.00461 0.00000 0.02031 0.02048 3.08853 D4 -0.06114 -0.00022 0.00000 0.00618 0.00661 -0.05453 D5 0.26641 -0.00396 0.00000 -0.01495 -0.01490 0.25152 D6 -2.73705 -0.01158 0.00000 -0.04752 -0.04707 -2.78412 D7 -2.95783 -0.00505 0.00000 -0.01671 -0.01666 -2.97450 D8 0.32189 -0.01267 0.00000 -0.04928 -0.04883 0.27305 D9 2.94673 0.00489 0.00000 0.01927 0.01909 2.96581 D10 -0.19647 0.00551 0.00000 0.02561 0.02575 -0.17072 D11 -0.18334 0.00042 0.00000 0.00620 0.00619 -0.17715 D12 2.95665 0.00105 0.00000 0.01254 0.01285 2.96950 D13 2.75220 0.01174 0.00000 0.05466 0.05452 2.80672 D14 -0.28799 0.00611 0.00000 0.03884 0.03907 -0.24891 D15 -0.25058 0.00504 0.00000 0.02389 0.02375 -0.22683 D16 2.99243 -0.00059 0.00000 0.00806 0.00830 3.00072 D17 0.02467 -0.00129 0.00000 -0.00474 -0.00467 0.02001 D18 3.04188 0.00524 0.00000 0.01706 0.01662 3.05850 D19 -3.02262 -0.00564 0.00000 -0.01771 -0.01760 -3.04022 D20 -0.00542 0.00090 0.00000 0.00409 0.00369 -0.00173 D21 0.22566 -0.00649 0.00000 -0.03229 -0.03218 0.19348 D22 -2.81995 -0.00786 0.00000 -0.04157 -0.04215 -2.86210 D23 -2.91774 -0.00576 0.00000 -0.02510 -0.02484 -2.94258 D24 0.31983 -0.00713 0.00000 -0.03438 -0.03481 0.28502 Item Value Threshold Converged? Maximum Force 0.121150 0.000450 NO RMS Force 0.028047 0.000300 NO Maximum Displacement 0.176037 0.001800 NO RMS Displacement 0.049419 0.001200 NO Predicted change in Energy=-4.409413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044829 0.004014 -0.005304 2 1 0 -0.060987 0.020563 1.076711 3 6 0 1.064527 0.003358 -0.689789 4 1 0 2.063950 0.147846 -0.248159 5 6 0 -1.351653 -0.134014 -0.722358 6 1 0 -2.291568 0.031027 -0.143049 7 6 0 -1.408020 -0.563690 -1.991918 8 1 0 -2.361763 -0.988046 -2.484425 9 6 0 0.985318 -0.205491 -2.150634 10 1 0 1.931346 -0.023653 -2.704752 11 6 0 -0.180242 -0.586457 -2.737456 12 1 0 0.003858 -0.973362 -3.774886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082262 0.000000 3 C 1.303530 2.094659 0.000000 4 H 2.127584 2.507357 1.102162 0.000000 5 C 1.496999 2.219540 2.420300 3.459863 0.000000 6 H 2.251119 2.542324 3.400450 4.358352 1.116369 7 C 2.475320 3.401812 2.851415 3.949880 1.341484 8 H 3.535308 4.358044 3.992877 5.087050 2.203310 9 C 2.389045 3.400237 1.477823 2.215335 2.739801 10 H 3.345602 4.274437 2.193669 2.466140 3.836684 11 C 2.798508 3.864009 2.467848 3.431065 2.374348 12 H 3.894533 4.952786 3.405411 4.235433 3.443812 6 7 8 9 10 6 H 0.000000 7 C 2.133697 0.000000 8 H 2.554502 1.154239 0.000000 9 C 3.850236 2.425193 3.453514 0.000000 10 H 4.939465 3.457041 4.405608 1.111342 0.000000 11 C 3.401460 1.436587 2.232562 1.359421 2.185549 12 H 4.412258 2.310889 2.694749 2.047214 2.400488 11 12 11 C 0.000000 12 H 1.122430 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962540 -1.022461 -0.050425 2 1 0 1.601521 -1.870477 -0.259862 3 6 0 1.407312 0.202707 -0.032290 4 1 0 2.473374 0.474799 -0.097402 5 6 0 -0.503846 -1.275155 0.113475 6 1 0 -0.845049 -2.328235 0.257984 7 6 0 -1.401441 -0.288691 -0.030723 8 1 0 -2.524043 -0.466380 -0.231867 9 6 0 0.425944 1.301845 0.080734 10 1 0 0.862885 2.306546 0.267120 11 6 0 -0.906823 1.060057 -0.034582 12 1 0 -1.470804 2.013944 -0.213116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8187073 5.4340775 2.8292941 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1530966571 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.378236129 A.U. after 13 cycles Convg = 0.5681D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.091209643 -0.001665043 0.015639786 2 1 -0.002124835 0.008832813 -0.007779526 3 6 0.058704867 0.001996626 -0.069011993 4 1 -0.020296643 -0.004262829 -0.005769897 5 6 0.002593908 -0.000279843 0.059075444 6 1 0.025641481 -0.010067903 -0.011635661 7 6 -0.010873080 -0.025048281 -0.047090718 8 1 0.036769840 0.028174725 0.021503894 9 6 0.029081426 0.016613371 0.036616949 10 1 -0.024300892 -0.015073014 0.007212046 11 6 0.024213333 -0.014015283 -0.022331761 12 1 -0.028199762 0.014794661 0.023571437 ------------------------------------------------------------------- Cartesian Forces: Max 0.091209643 RMS 0.030519461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061848244 RMS 0.017365443 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.915 Quartic linear search produced a step of 1.41427. Iteration 1 RMS(Cart)= 0.06982310 RMS(Int)= 0.00253051 Iteration 2 RMS(Cart)= 0.00252792 RMS(Int)= 0.00072544 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00072540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04518 -0.00761 -0.02313 0.00000 -0.02313 2.02205 R2 2.46331 0.06185 0.11093 0.00000 0.11118 2.57450 R3 2.82892 -0.05288 -0.15322 0.00000 -0.15280 2.67612 R4 2.08278 -0.02128 -0.07246 0.00000 -0.07246 2.01032 R5 2.79268 -0.03657 -0.08061 0.00000 -0.08079 2.71189 R6 2.10963 -0.02912 -0.09693 0.00000 -0.09693 2.01270 R7 2.53504 0.01371 0.01381 0.00000 0.01405 2.54908 R8 2.18120 -0.04992 -0.18032 0.00000 -0.18032 2.00088 R9 2.71476 -0.01289 -0.01436 0.00000 -0.01461 2.70015 R10 2.10013 -0.02675 -0.08960 0.00000 -0.08960 2.01053 R11 2.56893 -0.00143 -0.02748 0.00000 -0.02796 2.54097 R12 2.12109 -0.03151 -0.10370 0.00000 -0.10370 2.01738 A1 2.13850 0.00330 0.02899 0.00000 0.02899 2.16749 A2 2.05699 0.00014 -0.02335 0.00000 -0.02353 2.03346 A3 2.08445 -0.00346 -0.00593 0.00000 -0.00578 2.07867 A4 2.16668 -0.00537 -0.02351 0.00000 -0.02342 2.14326 A5 2.06409 0.00495 0.04039 0.00000 0.03992 2.10401 A6 2.05242 0.00042 -0.01679 0.00000 -0.01667 2.03575 A7 2.06325 0.00178 0.00035 0.00000 -0.00004 2.06321 A8 2.11709 -0.00749 -0.03239 0.00000 -0.03293 2.08416 A9 2.09795 0.00623 0.03655 0.00000 0.03613 2.13408 A10 2.16072 -0.01088 -0.04617 0.00000 -0.04617 2.11455 A11 2.04914 0.01341 0.06075 0.00000 0.06028 2.10941 A12 2.07023 -0.00226 -0.01284 0.00000 -0.01278 2.05745 A13 2.00879 0.01114 0.05366 0.00000 0.05406 2.06285 A14 2.10862 -0.00463 -0.02776 0.00000 -0.02866 2.07996 A15 2.16576 -0.00652 -0.02592 0.00000 -0.02550 2.14026 A16 2.09938 -0.00034 -0.01419 0.00000 -0.01538 2.08400 A17 2.24632 -0.02337 -0.08744 0.00000 -0.08711 2.15921 A18 1.93366 0.02396 0.10346 0.00000 0.10404 2.03770 D1 -0.14159 0.00297 0.02372 0.00000 0.02413 -0.11746 D2 2.99854 0.00038 0.00410 0.00000 0.00536 3.00390 D3 3.08853 0.00337 0.02897 0.00000 0.02961 3.11815 D4 -0.05453 0.00078 0.00935 0.00000 0.01084 -0.04368 D5 0.25152 -0.00335 -0.02107 0.00000 -0.02088 0.23064 D6 -2.78412 -0.00940 -0.06657 0.00000 -0.06497 -2.84909 D7 -2.97450 -0.00356 -0.02356 0.00000 -0.02335 -2.99784 D8 0.27305 -0.00961 -0.06907 0.00000 -0.06743 0.20562 D9 2.96581 0.00380 0.02699 0.00000 0.02642 2.99223 D10 -0.17072 0.00462 0.03641 0.00000 0.03697 -0.13376 D11 -0.17715 0.00138 0.00876 0.00000 0.00876 -0.16839 D12 2.96950 0.00219 0.01818 0.00000 0.01930 2.98880 D13 2.80672 0.01047 0.07711 0.00000 0.07672 2.88345 D14 -0.24891 0.00674 0.05526 0.00000 0.05607 -0.19284 D15 -0.22683 0.00459 0.03358 0.00000 0.03317 -0.19366 D16 3.00072 0.00087 0.01173 0.00000 0.01252 3.01324 D17 0.02001 -0.00122 -0.00660 0.00000 -0.00621 0.01380 D18 3.05850 0.00364 0.02351 0.00000 0.02197 3.08047 D19 -3.04022 -0.00425 -0.02489 0.00000 -0.02435 -3.06457 D20 -0.00173 0.00061 0.00521 0.00000 0.00384 0.00211 D21 0.19348 -0.00557 -0.04551 0.00000 -0.04513 0.14835 D22 -2.86210 -0.00722 -0.05961 0.00000 -0.06137 -2.92346 D23 -2.94258 -0.00474 -0.03513 0.00000 -0.03433 -2.97691 D24 0.28502 -0.00639 -0.04923 0.00000 -0.05057 0.23446 Item Value Threshold Converged? Maximum Force 0.061848 0.000450 NO RMS Force 0.017365 0.000300 NO Maximum Displacement 0.248912 0.001800 NO RMS Displacement 0.069865 0.001200 NO Predicted change in Energy=-3.027075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108332 0.008358 -0.015171 2 1 0 -0.147854 0.049296 1.053338 3 6 0 1.045839 0.005871 -0.738996 4 1 0 2.003110 0.149478 -0.297730 5 6 0 -1.343132 -0.161877 -0.687289 6 1 0 -2.241678 -0.025166 -0.132035 7 6 0 -1.346428 -0.558476 -1.976582 8 1 0 -2.230045 -0.916213 -2.437391 9 6 0 1.017785 -0.220024 -2.155898 10 1 0 1.917593 -0.077747 -2.705484 11 6 0 -0.138234 -0.582803 -2.739015 12 1 0 -0.078690 -0.938604 -3.743769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070023 0.000000 3 C 1.362366 2.153892 0.000000 4 H 2.134934 2.542059 1.063817 0.000000 5 C 1.416140 2.122042 2.395411 3.383199 0.000000 6 H 2.136807 2.407229 3.343222 4.251609 1.065074 7 C 2.387743 3.314571 2.751918 3.813024 1.348918 8 H 3.350171 4.177669 3.803446 4.861425 2.102022 9 C 2.429611 3.424973 1.435070 2.135459 2.781029 10 H 3.368912 4.290799 2.152678 2.419964 3.835690 11 C 2.787416 3.844682 2.397632 3.328883 2.416307 12 H 3.847085 4.898262 3.344437 4.170492 3.397675 6 7 8 9 10 6 H 0.000000 7 C 2.118548 0.000000 8 H 2.471593 1.058820 0.000000 9 C 3.841626 2.395038 3.333514 0.000000 10 H 4.891313 3.378792 4.240024 1.063928 0.000000 11 C 3.395848 1.428856 2.139582 1.344624 2.117223 12 H 4.307843 2.207852 2.517033 2.059114 2.409203 11 12 11 C 0.000000 12 H 1.067554 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087638 0.872984 -0.036473 2 1 0 1.960282 1.464832 -0.218568 3 6 0 -0.182340 1.365919 -0.022011 4 1 0 -0.397799 2.405502 -0.089486 5 6 0 1.285684 -0.523798 0.086936 6 1 0 2.281206 -0.882433 0.208172 7 6 0 0.229156 -1.355058 -0.024128 8 1 0 0.363447 -2.395294 -0.168951 9 6 0 -1.307882 0.479668 0.062499 10 1 0 -2.272058 0.904386 0.210557 11 6 0 -1.106155 -0.846581 -0.029062 12 1 0 -1.971679 -1.455805 -0.168294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8687521 5.6665941 2.8954165 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.9304249859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.405490107 A.U. after 13 cycles Convg = 0.4932D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015994175 -0.002130989 -0.008206303 2 1 0.007396758 0.009605658 0.001367805 3 6 0.005003007 -0.001168378 -0.026095980 4 1 0.003564113 0.002090814 0.007717038 5 6 0.017909492 -0.001936372 0.020609603 6 1 -0.006375317 -0.006445881 0.001533771 7 6 0.019081571 -0.007284758 -0.033317871 8 1 -0.012018170 0.004479859 -0.005764874 9 6 0.010681108 0.015095790 0.045308931 10 1 0.005791621 -0.007479463 -0.004009632 11 6 -0.022367311 -0.008266055 0.006901138 12 1 -0.012672695 0.003439777 -0.006043626 ------------------------------------------------------------------- Cartesian Forces: Max 0.045308931 RMS 0.014088020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028625070 RMS 0.008064440 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01106 0.01366 0.01658 0.01953 0.01991 Eigenvalues --- 0.02173 0.02323 0.02558 0.02970 0.14942 Eigenvalues --- 0.15942 0.15975 0.15990 0.15991 0.16228 Eigenvalues --- 0.21840 0.21953 0.22142 0.24773 0.27063 Eigenvalues --- 0.27998 0.28719 0.29087 0.30293 0.33384 Eigenvalues --- 0.34754 0.38545 0.51461 0.57144 0.67387 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96263380D-02. Quartic linear search produced a step of 0.05032. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.06616426 RMS(Int)= 0.00251977 Iteration 2 RMS(Cart)= 0.00296889 RMS(Int)= 0.00083465 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00083463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02205 0.00146 -0.00116 0.00198 0.00081 2.02286 R2 2.57450 0.00129 0.00559 0.00650 0.01210 2.58660 R3 2.67612 -0.00468 -0.00769 -0.01850 -0.02636 2.64975 R4 2.01032 0.00669 -0.00365 0.01238 0.00874 2.01906 R5 2.71189 -0.02167 -0.00407 -0.05357 -0.05746 2.65443 R6 2.01270 0.00535 -0.00488 0.00915 0.00427 2.01697 R7 2.54908 0.01818 0.00071 0.02423 0.02472 2.57380 R8 2.00088 0.01102 -0.00907 0.02600 0.01693 2.01781 R9 2.70015 -0.02246 -0.00074 -0.04135 -0.04209 2.65806 R10 2.01053 0.00597 -0.00451 0.01065 0.00614 2.01668 R11 2.54097 0.02863 -0.00141 0.03959 0.03840 2.57937 R12 2.01738 0.00383 -0.00522 0.00535 0.00013 2.01751 A1 2.16749 -0.00984 0.00146 -0.03865 -0.03652 2.13097 A2 2.03346 0.00664 -0.00118 0.02814 0.02773 2.06119 A3 2.07867 0.00329 -0.00029 0.01317 0.01094 2.08960 A4 2.14326 -0.00375 -0.00118 -0.01944 -0.01993 2.12333 A5 2.10401 -0.00391 0.00201 -0.00928 -0.00873 2.09527 A6 2.03575 0.00766 -0.00084 0.02897 0.02881 2.06457 A7 2.06321 0.00190 0.00000 0.00881 0.00888 2.07209 A8 2.08416 0.00396 -0.00166 0.01734 0.01271 2.09687 A9 2.13408 -0.00563 0.00182 -0.02185 -0.01997 2.11411 A10 2.11455 0.00198 -0.00232 -0.00090 -0.00237 2.11217 A11 2.10941 -0.00749 0.00303 -0.01375 -0.01259 2.09682 A12 2.05745 0.00559 -0.00064 0.01539 0.01567 2.07312 A13 2.06285 -0.00002 0.00272 0.00296 0.00618 2.06903 A14 2.07996 0.00491 -0.00144 0.01727 0.01457 2.09454 A15 2.14026 -0.00489 -0.00128 -0.02053 -0.02127 2.11899 A16 2.08400 0.00089 -0.00077 0.00815 0.00582 2.08982 A17 2.15921 -0.01255 -0.00438 -0.05839 -0.06229 2.09692 A18 2.03770 0.01180 0.00524 0.05226 0.05808 2.09578 D1 -0.11746 0.00337 0.00121 0.04751 0.04811 -0.06935 D2 3.00390 0.00329 0.00027 0.06318 0.06270 3.06659 D3 3.11815 0.00167 0.00149 0.01092 0.01254 3.13069 D4 -0.04368 0.00160 0.00055 0.02659 0.02713 -0.01655 D5 0.23064 -0.00269 -0.00105 -0.08308 -0.08454 0.14610 D6 -2.84909 -0.00656 -0.00327 -0.15871 -0.16296 -3.01204 D7 -2.99784 -0.00200 -0.00117 -0.05278 -0.05378 -3.05162 D8 0.20562 -0.00587 -0.00339 -0.12842 -0.13220 0.07342 D9 2.99223 0.00305 0.00133 0.06019 0.06083 3.05306 D10 -0.13376 0.00382 0.00186 0.08126 0.08283 -0.05093 D11 -0.16839 0.00286 0.00044 0.07441 0.07440 -0.09399 D12 2.98880 0.00363 0.00097 0.09548 0.09639 3.08520 D13 2.88345 0.00842 0.00386 0.14213 0.14499 3.02844 D14 -0.19284 0.00671 0.00282 0.12809 0.13010 -0.06274 D15 -0.19366 0.00409 0.00167 0.06209 0.06356 -0.13011 D16 3.01324 0.00237 0.00063 0.04806 0.04866 3.06190 D17 0.01380 -0.00083 -0.00031 -0.01843 -0.01875 -0.00495 D18 3.08047 0.00204 0.00111 0.01702 0.01692 3.09739 D19 -3.06457 -0.00238 -0.00123 -0.03147 -0.03268 -3.09725 D20 0.00211 0.00049 0.00019 0.00399 0.00298 0.00509 D21 0.14835 -0.00389 -0.00227 -0.08447 -0.08665 0.06170 D22 -2.92346 -0.00556 -0.00309 -0.11292 -0.11721 -3.04067 D23 -2.97691 -0.00313 -0.00173 -0.06266 -0.06429 -3.04120 D24 0.23446 -0.00481 -0.00254 -0.09111 -0.09484 0.13962 Item Value Threshold Converged? Maximum Force 0.028625 0.000450 NO RMS Force 0.008064 0.000300 NO Maximum Displacement 0.219171 0.001800 NO RMS Displacement 0.065850 0.001200 NO Predicted change in Energy=-1.121708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110314 0.017130 -0.025514 2 1 0 -0.124568 0.152463 1.036254 3 6 0 1.055606 0.012936 -0.742548 4 1 0 1.999010 0.207203 -0.280147 5 6 0 -1.327556 -0.230166 -0.676129 6 1 0 -2.233955 -0.141146 -0.119603 7 6 0 -1.342254 -0.557787 -1.998054 8 1 0 -2.248097 -0.848649 -2.482818 9 6 0 1.032880 -0.257937 -2.120661 10 1 0 1.942885 -0.174581 -2.671855 11 6 0 -0.144050 -0.575777 -2.734570 12 1 0 -0.149651 -0.871595 -3.760376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070453 0.000000 3 C 1.368767 2.139256 0.000000 4 H 2.133122 2.499098 1.068440 0.000000 5 C 1.402189 2.127402 2.396450 3.378481 0.000000 6 H 2.131609 2.423165 3.351569 4.250307 1.067335 7 C 2.395646 3.345780 2.766181 3.834118 1.361998 8 H 3.370169 4.230304 3.832144 4.899439 2.119916 9 C 2.402539 3.387363 1.404666 2.130084 2.767508 10 H 3.354921 4.258097 2.131819 2.422638 3.831683 11 C 2.773385 3.840551 2.398731 3.351112 2.399441 12 H 3.839345 4.904792 3.367837 4.229958 3.363253 6 7 8 9 10 6 H 0.000000 7 C 2.120683 0.000000 8 H 2.466890 1.067778 0.000000 9 C 3.832764 2.397124 3.353343 0.000000 10 H 4.895007 3.375351 4.249051 1.067179 0.000000 11 C 3.375598 1.406582 2.136552 1.364943 2.126073 12 H 4.258298 2.150943 2.456859 2.112728 2.459555 11 12 11 C 0.000000 12 H 1.067622 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025580 0.933266 -0.014456 2 1 0 1.844785 1.616208 -0.105904 3 6 0 -0.276334 1.355773 -0.008750 4 1 0 -0.529207 2.393578 -0.032814 5 6 0 1.311508 -0.438698 0.031266 6 1 0 2.329982 -0.748029 0.110191 7 6 0 0.299738 -1.349756 -0.005258 8 1 0 0.503313 -2.395644 -0.074713 9 6 0 -1.320475 0.416692 0.022614 10 1 0 -2.323160 0.771630 0.109295 11 6 0 -1.039068 -0.918459 -0.012739 12 1 0 -1.831400 -1.630649 -0.082118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8095603 5.7776897 2.8992000 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2329960015 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.416129745 A.U. after 13 cycles Convg = 0.5045D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012248312 -0.004967353 -0.001350595 2 1 0.003409868 0.005693226 0.000557757 3 6 0.004184766 -0.001510191 -0.012748185 4 1 0.001066843 0.001277781 0.003902276 5 6 0.009059443 0.005620256 0.013226691 6 1 -0.003944038 -0.004914189 0.001618941 7 6 0.011053175 -0.006494785 -0.018078829 8 1 -0.004474934 0.003422540 -0.001343797 9 6 0.004657993 0.008966425 0.016028269 10 1 0.003115287 -0.005244334 -0.003037467 11 6 -0.013929956 -0.004297443 0.005458274 12 1 -0.001950135 0.002448068 -0.004233336 ------------------------------------------------------------------- Cartesian Forces: Max 0.018078829 RMS 0.007364157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012446389 RMS 0.003598455 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.49D-01 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01184 0.01378 0.01729 0.01957 0.02072 Eigenvalues --- 0.02097 0.02291 0.02833 0.02952 0.13737 Eigenvalues --- 0.15981 0.15990 0.15998 0.16163 0.16595 Eigenvalues --- 0.21965 0.21988 0.22506 0.24484 0.26203 Eigenvalues --- 0.27933 0.28636 0.29070 0.30276 0.33491 Eigenvalues --- 0.34753 0.37327 0.50443 0.54581 0.67961 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54405440D-03. Quartic linear search produced a step of 0.68944. Iteration 1 RMS(Cart)= 0.06345036 RMS(Int)= 0.00285822 Iteration 2 RMS(Cart)= 0.00279964 RMS(Int)= 0.00092659 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00092658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02286 0.00123 0.00056 0.00305 0.00361 2.02647 R2 2.58660 0.00483 0.00834 0.01210 0.02055 2.60714 R3 2.64975 -0.00462 -0.01818 -0.01928 -0.03746 2.61229 R4 2.01906 0.00286 0.00602 0.00170 0.00772 2.02678 R5 2.65443 -0.00712 -0.03961 0.00062 -0.03887 2.61556 R6 2.01697 0.00378 0.00295 0.00969 0.01263 2.02960 R7 2.57380 0.01245 0.01704 0.01818 0.03509 2.60890 R8 2.01781 0.00347 0.01167 -0.00501 0.00666 2.02447 R9 2.65806 -0.01009 -0.02902 -0.01052 -0.03965 2.61841 R10 2.01668 0.00382 0.00424 0.00847 0.01270 2.02938 R11 2.57937 0.01058 0.02647 0.00100 0.02749 2.60686 R12 2.01751 0.00340 0.00009 0.01077 0.01086 2.02837 A1 2.13097 -0.00443 -0.02518 -0.00946 -0.03529 2.09568 A2 2.06119 0.00369 0.01912 0.01282 0.03117 2.09236 A3 2.08960 0.00080 0.00754 -0.00030 0.00524 2.09484 A4 2.12333 -0.00297 -0.01374 -0.01598 -0.02946 2.09387 A5 2.09527 -0.00035 -0.00602 0.00850 0.00162 2.09689 A6 2.06457 0.00332 0.01987 0.00756 0.02768 2.09225 A7 2.07209 0.00207 0.00612 0.01233 0.01766 2.08975 A8 2.09687 -0.00027 0.00876 -0.01100 -0.00464 2.09223 A9 2.11411 -0.00180 -0.01377 0.00044 -0.01399 2.10011 A10 2.11217 -0.00082 -0.00164 -0.01346 -0.01481 2.09737 A11 2.09682 -0.00137 -0.00868 0.01002 -0.00021 2.09661 A12 2.07312 0.00224 0.01080 0.00499 0.01609 2.08920 A13 2.06903 0.00201 0.00426 0.02192 0.02586 2.09489 A14 2.09454 0.00064 0.01005 -0.01022 -0.00174 2.09279 A15 2.11899 -0.00262 -0.01466 -0.00893 -0.02389 2.09510 A16 2.08982 0.00074 0.00401 0.00024 0.00299 2.09280 A17 2.09692 -0.00186 -0.04295 0.02731 -0.01531 2.08161 A18 2.09578 0.00116 0.04004 -0.02748 0.01291 2.10869 D1 -0.06935 0.00178 0.03317 0.03970 0.07155 0.00220 D2 3.06659 0.00179 0.04323 0.05640 0.09728 -3.11931 D3 3.13069 0.00043 0.00865 -0.02345 -0.01353 3.11716 D4 -0.01655 0.00044 0.01870 -0.00675 0.01220 -0.00435 D5 0.14610 -0.00264 -0.05829 -0.14336 -0.20355 -0.05745 D6 -3.01204 -0.00293 -0.11235 -0.02292 -0.13702 3.13412 D7 -3.05162 -0.00161 -0.03708 -0.08345 -0.12084 3.11072 D8 0.07342 -0.00190 -0.09114 0.03699 -0.05432 0.01911 D9 3.05306 0.00182 0.04194 0.06918 0.11141 -3.11871 D10 -0.05093 0.00121 0.05710 -0.01327 0.04329 -0.00764 D11 -0.09399 0.00181 0.05130 0.08525 0.13694 0.04295 D12 3.08520 0.00120 0.06646 0.00279 0.06882 -3.12917 D13 3.02844 0.00315 0.09996 -0.01131 0.08766 3.11610 D14 -0.06274 0.00172 0.08969 -0.04786 0.04083 -0.02191 D15 -0.13011 0.00289 0.04382 0.11219 0.15489 0.02479 D16 3.06190 0.00147 0.03355 0.07564 0.10806 -3.11323 D17 -0.00495 0.00001 -0.01292 0.02769 0.01489 0.00994 D18 3.09739 0.00111 0.01167 0.02902 0.04028 3.13767 D19 -3.09725 -0.00130 -0.02253 -0.00751 -0.03083 -3.12809 D20 0.00509 -0.00020 0.00206 -0.00618 -0.00545 -0.00036 D21 0.06170 -0.00143 -0.05974 0.00270 -0.05686 0.00484 D22 -3.04067 -0.00246 -0.08081 0.00012 -0.08199 -3.12267 D23 -3.04120 -0.00216 -0.04432 -0.08285 -0.12608 3.11591 D24 0.13962 -0.00319 -0.06539 -0.08543 -0.15122 -0.01160 Item Value Threshold Converged? Maximum Force 0.012446 0.000450 NO RMS Force 0.003598 0.000300 NO Maximum Displacement 0.258285 0.001800 NO RMS Displacement 0.063571 0.001200 NO Predicted change in Energy=-3.625536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120699 0.018859 -0.030935 2 1 0 -0.110966 0.259685 1.013990 3 6 0 1.056640 0.013362 -0.750137 4 1 0 1.982986 0.248222 -0.263272 5 6 0 -1.318919 -0.255312 -0.663419 6 1 0 -2.229071 -0.277824 -0.093650 7 6 0 -1.332220 -0.556660 -2.010631 8 1 0 -2.255272 -0.792769 -2.500441 9 6 0 1.042407 -0.271417 -2.104543 10 1 0 1.962230 -0.295894 -2.658249 11 6 0 -0.150681 -0.559167 -2.734409 12 1 0 -0.176500 -0.798991 -3.780325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072362 0.000000 3 C 1.379641 2.129817 0.000000 4 H 2.128867 2.452786 1.072526 0.000000 5 C 1.382367 2.130275 2.392277 3.363962 0.000000 6 H 2.130068 2.449929 3.363282 4.248167 1.074020 7 C 2.391276 3.362471 2.760511 3.832974 1.380568 8 H 3.363570 4.249345 3.831733 4.904225 2.130790 9 C 2.395188 3.367133 1.384094 2.131899 2.766399 10 H 3.367557 4.253486 2.134625 2.456096 3.840174 11 C 2.764739 3.837002 2.392227 3.363173 2.397104 12 H 3.837957 4.910249 3.370844 4.257898 3.363899 6 7 8 9 10 6 H 0.000000 7 C 2.134692 0.000000 8 H 2.461401 1.071301 0.000000 9 C 3.840092 2.393541 3.362028 0.000000 10 H 4.913706 3.367612 4.249602 1.073901 0.000000 11 C 3.372309 1.385602 2.130402 1.379490 2.130612 12 H 4.251616 2.127494 2.441196 2.138297 2.467048 11 12 11 C 0.000000 12 H 1.073370 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213971 -0.659709 0.004676 2 1 0 2.156592 -1.170814 -0.009364 3 6 0 0.037084 -1.379670 0.004170 4 1 0 0.064864 -2.451765 -0.008238 5 6 0 1.179502 0.722164 -0.008579 6 1 0 2.097902 1.278228 0.020657 7 6 0 -0.034271 1.379917 0.000557 8 1 0 -0.066322 2.450655 0.013965 9 6 0 -1.180405 -0.721366 -0.004387 10 1 0 -2.095328 -1.283277 0.016509 11 6 0 -1.216728 0.657645 -0.003291 12 1 0 -2.152629 1.183090 0.007596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8211513 5.8005369 2.9055042 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4220463594 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.419162616 A.U. after 12 cycles Convg = 0.8434D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030321 0.004573728 0.002785535 2 1 0.000389873 -0.001278582 0.000164580 3 6 0.004131345 0.002946111 -0.000407287 4 1 -0.000009016 -0.001251375 0.000132210 5 6 -0.002593392 -0.005630119 0.003542009 6 1 0.000491897 0.001942596 -0.001758084 7 6 -0.000913621 0.000635664 -0.002824703 8 1 -0.000841055 0.000305996 -0.000062756 9 6 0.004628599 -0.002669823 -0.000776085 10 1 -0.001172803 0.001578198 0.000506915 11 6 -0.004760381 -0.001946775 -0.002063422 12 1 0.001678877 0.000794383 0.000761088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005630119 RMS 0.002328356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004100938 RMS 0.001260404 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.37D-01 RLast= 4.91D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01290 0.01488 0.01840 0.01990 0.02053 Eigenvalues --- 0.02147 0.02335 0.02444 0.02922 0.13710 Eigenvalues --- 0.15989 0.15995 0.16012 0.16153 0.16594 Eigenvalues --- 0.21962 0.21997 0.22502 0.24552 0.26794 Eigenvalues --- 0.27924 0.28631 0.29066 0.30285 0.33555 Eigenvalues --- 0.34765 0.37024 0.48853 0.53973 0.68070 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.84308010D-04. Quartic linear search produced a step of -0.09872. Iteration 1 RMS(Cart)= 0.01250975 RMS(Int)= 0.00040317 Iteration 2 RMS(Cart)= 0.00032942 RMS(Int)= 0.00026070 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00026070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02647 -0.00012 -0.00036 0.00046 0.00011 2.02658 R2 2.60714 0.00391 -0.00203 0.00801 0.00599 2.61314 R3 2.61229 0.00379 0.00370 0.00551 0.00926 2.62156 R4 2.02678 -0.00022 -0.00076 0.00073 -0.00003 2.02675 R5 2.61556 0.00171 0.00384 -0.00095 0.00285 2.61841 R6 2.02960 -0.00139 -0.00125 -0.00179 -0.00303 2.02657 R7 2.60890 0.00292 -0.00346 0.01098 0.00755 2.61645 R8 2.02447 0.00069 -0.00066 0.00322 0.00256 2.02703 R9 2.61841 0.00089 0.00391 -0.00491 -0.00101 2.61740 R10 2.02938 -0.00130 -0.00125 -0.00146 -0.00272 2.02666 R11 2.60686 0.00410 -0.00271 0.01162 0.00885 2.61571 R12 2.02837 -0.00096 -0.00107 -0.00073 -0.00180 2.02657 A1 2.09568 -0.00016 0.00348 -0.00716 -0.00386 2.09182 A2 2.09236 0.00033 -0.00308 0.00726 0.00399 2.09636 A3 2.09484 -0.00015 -0.00052 0.00052 0.00014 2.09498 A4 2.09387 0.00040 0.00291 -0.00383 -0.00110 2.09277 A5 2.09689 -0.00073 -0.00016 -0.00178 -0.00193 2.09496 A6 2.09225 0.00034 -0.00273 0.00608 0.00316 2.09542 A7 2.08975 0.00059 -0.00174 0.00809 0.00532 2.09507 A8 2.09223 0.00040 0.00046 0.00075 0.00055 2.09278 A9 2.10011 -0.00092 0.00138 -0.00558 -0.00521 2.09491 A10 2.09737 -0.00013 0.00146 -0.00406 -0.00268 2.09468 A11 2.09661 -0.00054 0.00002 -0.00235 -0.00216 2.09445 A12 2.08920 0.00067 -0.00159 0.00646 0.00479 2.09399 A13 2.09489 -0.00037 -0.00255 0.00370 0.00089 2.09577 A14 2.09279 0.00038 0.00017 0.00088 0.00089 2.09369 A15 2.09510 0.00003 0.00236 -0.00357 -0.00147 2.09363 A16 2.09280 0.00066 -0.00029 0.00286 0.00253 2.09533 A17 2.08161 0.00141 0.00151 0.00797 0.00932 2.09093 A18 2.10869 -0.00207 -0.00127 -0.01043 -0.01187 2.09681 D1 0.00220 -0.00005 -0.00706 0.00847 0.00157 0.00377 D2 -3.11931 -0.00068 -0.00960 -0.01862 -0.02791 3.13596 D3 3.11716 0.00081 0.00134 0.03512 0.03629 -3.12974 D4 -0.00435 0.00019 -0.00120 0.00803 0.00681 0.00246 D5 -0.05745 0.00162 0.02009 0.05997 0.08045 0.02300 D6 3.13412 -0.00004 0.01353 -0.01442 -0.00082 3.13330 D7 3.11072 0.00077 0.01193 0.03359 0.04576 -3.12671 D8 0.01911 -0.00090 0.00536 -0.04080 -0.03551 -0.01640 D9 -3.11871 -0.00060 -0.01100 -0.01690 -0.02796 3.13652 D10 -0.00764 0.00043 -0.00427 0.02144 0.01722 0.00958 D11 0.04295 -0.00122 -0.01352 -0.04386 -0.05744 -0.01449 D12 -3.12917 -0.00019 -0.00679 -0.00551 -0.01225 -3.14142 D13 3.11610 0.00103 -0.00865 0.06387 0.05520 -3.11188 D14 -0.02191 0.00100 -0.00403 0.04420 0.04022 0.01830 D15 0.02479 -0.00068 -0.01529 -0.01137 -0.02636 -0.00158 D16 -3.11323 -0.00072 -0.01067 -0.03104 -0.04135 3.12861 D17 0.00994 -0.00038 -0.00147 -0.01476 -0.01623 -0.00628 D18 3.13767 0.00006 -0.00398 0.01739 0.01353 -3.13198 D19 -3.12809 -0.00042 0.00304 -0.03431 -0.03119 3.12391 D20 -0.00036 0.00003 0.00054 -0.00216 -0.00143 -0.00179 D21 0.00484 -0.00033 0.00561 -0.01807 -0.01252 -0.00768 D22 -3.12267 -0.00081 0.00809 -0.05087 -0.04255 3.11797 D23 3.11591 0.00069 0.01245 0.02042 0.03265 -3.13463 D24 -0.01160 0.00021 0.01493 -0.01239 0.00262 -0.00898 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.045432 0.001800 NO RMS Displacement 0.012457 0.001200 NO Predicted change in Energy=-3.902729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120136 0.026433 -0.029410 2 1 0 -0.104987 0.259007 1.017375 3 6 0 1.059600 0.022512 -0.750782 4 1 0 1.986603 0.248556 -0.261043 5 6 0 -1.318863 -0.279354 -0.657153 6 1 0 -2.235598 -0.262990 -0.100911 7 6 0 -1.334887 -0.569351 -2.010912 8 1 0 -2.264212 -0.779247 -2.503756 9 6 0 1.045222 -0.283994 -2.101980 10 1 0 1.959125 -0.282699 -2.663193 11 6 0 -0.152354 -0.575209 -2.732016 12 1 0 -0.169579 -0.791571 -3.782238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072417 0.000000 3 C 1.382813 2.130393 0.000000 4 H 2.131042 2.451369 1.072508 0.000000 5 C 1.387269 2.137142 2.399370 3.370712 0.000000 6 H 2.136365 2.462225 3.370782 4.256089 1.072415 7 C 2.399360 3.371847 2.769801 3.842304 1.384564 8 H 3.371731 4.258942 3.842325 4.914831 2.133897 9 C 2.397910 3.368711 1.385600 2.135148 2.770640 10 H 3.369823 4.254479 2.135325 2.460348 3.843099 11 C 2.768952 3.841367 2.398206 3.370375 2.398610 12 H 3.841262 4.913673 3.370955 4.257910 3.368884 6 7 8 9 10 6 H 0.000000 7 C 2.133832 0.000000 8 H 2.457845 1.072659 0.000000 9 C 3.842980 2.398883 3.370319 0.000000 10 H 4.915422 3.370186 4.255414 1.072464 0.000000 11 C 3.370474 1.385067 2.133935 1.384175 2.132754 12 H 4.254409 2.131882 2.454008 2.134629 2.458168 11 12 11 C 0.000000 12 H 1.072416 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844880 -1.096972 0.003238 2 1 0 1.500737 -1.945459 0.004350 3 6 0 1.372826 0.181090 0.003533 4 1 0 2.436249 0.320378 0.001373 5 6 0 -0.530187 -1.280203 -0.008213 6 1 0 -0.939846 -2.271198 0.005376 7 6 0 -1.373095 -0.181818 0.000343 8 1 0 -2.436444 -0.321581 0.019105 9 6 0 0.528918 1.280017 -0.004658 10 1 0 0.937536 2.271575 0.000277 11 6 0 -0.843218 1.097884 -0.001647 12 1 0 -1.498978 1.946301 0.013942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7914516 5.7859049 2.8944023 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0609032687 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.419362473 A.U. after 12 cycles Convg = 0.6389D-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 -0.002170054 -0.002117275 0.000391438 2 1 -0.000480934 0.000158467 -0.000260885 3 6 0.001262395 -0.001471010 -0.000625407 4 1 -0.000191463 0.000428288 -0.000461430 5 6 0.001185023 0.003612529 -0.000204365 6 1 0.000400603 -0.000935684 0.000154490 7 6 -0.000198853 -0.000073496 0.000601326 8 1 0.000443911 -0.000725751 0.000382002 9 6 -0.000145847 0.001146762 -0.000203281 10 1 -0.000101014 -0.000339253 0.000381913 11 6 -0.000499441 0.000914602 -0.000486743 12 1 0.000495674 -0.000598180 0.000330942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612529 RMS 0.000982747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002128422 RMS 0.000495487 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.12D-01 RLast= 1.69D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01302 0.01512 0.01926 0.01992 0.02071 Eigenvalues --- 0.02218 0.02352 0.02917 0.03473 0.13649 Eigenvalues --- 0.15886 0.15998 0.16001 0.16140 0.16308 Eigenvalues --- 0.21956 0.21997 0.22465 0.24592 0.27178 Eigenvalues --- 0.27940 0.28643 0.29077 0.30283 0.33485 Eigenvalues --- 0.34738 0.37162 0.47553 0.53790 0.67111 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99794973D-05. Quartic linear search produced a step of -0.32112. Iteration 1 RMS(Cart)= 0.00560251 RMS(Int)= 0.00007523 Iteration 2 RMS(Cart)= 0.00006014 RMS(Int)= 0.00005177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02658 -0.00023 -0.00003 -0.00059 -0.00062 2.02596 R2 2.61314 0.00120 -0.00192 0.00296 0.00102 2.61416 R3 2.62156 -0.00213 -0.00297 -0.00063 -0.00362 2.61794 R4 2.02675 -0.00029 0.00001 -0.00082 -0.00081 2.02594 R5 2.61841 -0.00061 -0.00091 -0.00008 -0.00099 2.61741 R6 2.02657 -0.00028 0.00097 -0.00238 -0.00140 2.02517 R7 2.61645 -0.00045 -0.00242 0.00128 -0.00115 2.61530 R8 2.02703 -0.00042 -0.00082 0.00004 -0.00079 2.02624 R9 2.61740 0.00005 0.00033 0.00029 0.00062 2.61802 R10 2.02666 -0.00029 0.00087 -0.00221 -0.00134 2.02533 R11 2.61571 -0.00028 -0.00284 0.00275 -0.00008 2.61563 R12 2.02657 -0.00021 0.00058 -0.00182 -0.00125 2.02533 A1 2.09182 0.00049 0.00124 0.00098 0.00230 2.09411 A2 2.09636 -0.00041 -0.00128 -0.00093 -0.00214 2.09422 A3 2.09498 -0.00008 -0.00005 -0.00009 -0.00014 2.09485 A4 2.09277 0.00029 0.00035 0.00139 0.00180 2.09456 A5 2.09496 -0.00007 0.00062 -0.00109 -0.00049 2.09448 A6 2.09542 -0.00022 -0.00102 -0.00031 -0.00127 2.09414 A7 2.09507 -0.00023 -0.00171 0.00067 -0.00086 2.09421 A8 2.09278 0.00031 -0.00018 0.00151 0.00145 2.09423 A9 2.09491 -0.00005 0.00167 -0.00202 -0.00017 2.09474 A10 2.09468 -0.00010 0.00086 -0.00041 0.00045 2.09513 A11 2.09445 0.00015 0.00069 -0.00110 -0.00044 2.09402 A12 2.09399 -0.00005 -0.00154 0.00158 0.00004 2.09404 A13 2.09577 -0.00014 -0.00028 -0.00145 -0.00166 2.09411 A14 2.09369 -0.00006 -0.00029 0.00076 0.00052 2.09420 A15 2.09363 0.00021 0.00047 0.00069 0.00124 2.09487 A16 2.09533 -0.00023 -0.00081 0.00006 -0.00075 2.09459 A17 2.09093 0.00053 -0.00299 0.00423 0.00125 2.09217 A18 2.09681 -0.00029 0.00381 -0.00421 -0.00039 2.09643 D1 0.00377 -0.00012 -0.00050 -0.00253 -0.00305 0.00071 D2 3.13596 0.00018 0.00896 -0.00349 0.00544 3.14140 D3 -3.12974 -0.00040 -0.01165 0.00256 -0.00909 -3.13883 D4 0.00246 -0.00010 -0.00219 0.00159 -0.00059 0.00186 D5 0.02300 -0.00076 -0.02583 0.00052 -0.02538 -0.00238 D6 3.13330 0.00035 0.00026 0.00646 0.00674 3.14005 D7 -3.12671 -0.00047 -0.01469 -0.00457 -0.01932 3.13716 D8 -0.01640 0.00064 0.01140 0.00138 0.01280 -0.00360 D9 3.13652 0.00019 0.00898 -0.00326 0.00570 -3.14097 D10 0.00958 -0.00037 -0.00553 -0.00307 -0.00861 0.00098 D11 -0.01449 0.00049 0.01844 -0.00422 0.01421 -0.00028 D12 -3.14142 -0.00007 0.00393 -0.00403 -0.00010 -3.14152 D13 -3.11188 -0.00100 -0.01773 -0.00974 -0.02746 -3.13935 D14 0.01830 -0.00071 -0.01291 -0.00289 -0.01581 0.00250 D15 -0.00158 0.00011 0.00847 -0.00375 0.00466 0.00308 D16 3.12861 0.00040 0.01328 0.00311 0.01631 -3.13826 D17 -0.00628 0.00025 0.00521 0.00142 0.00662 0.00034 D18 -3.13198 -0.00024 -0.00435 -0.00476 -0.00917 -3.14115 D19 3.12391 0.00053 0.01002 0.00826 0.01828 -3.14100 D20 -0.00179 0.00004 0.00046 0.00208 0.00248 0.00069 D21 -0.00768 0.00030 0.00402 0.00156 0.00560 -0.00208 D22 3.11797 0.00080 0.01366 0.00784 0.02144 3.13941 D23 -3.13463 -0.00026 -0.01049 0.00177 -0.00869 3.13987 D24 -0.00898 0.00024 -0.00084 0.00805 0.00716 -0.00183 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.022005 0.001800 NO RMS Displacement 0.005605 0.001200 NO Predicted change in Energy=-7.646511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120665 0.025855 -0.029765 2 1 0 -0.107976 0.256223 1.017205 3 6 0 1.060022 0.019484 -0.750602 4 1 0 1.987599 0.244214 -0.262285 5 6 0 -1.319071 -0.267709 -0.659727 6 1 0 -2.232873 -0.266594 -0.099864 7 6 0 -1.335707 -0.563296 -2.011646 8 1 0 -2.263049 -0.788608 -2.500497 9 6 0 1.044154 -0.278300 -2.103195 10 1 0 1.959163 -0.283700 -2.661220 11 6 0 -0.153385 -0.568367 -2.733734 12 1 0 -0.168278 -0.797109 -3.780691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072090 0.000000 3 C 1.383354 2.131996 0.000000 4 H 2.132258 2.455335 1.072080 0.000000 5 C 1.385355 2.133860 2.398087 3.369583 0.000000 6 H 2.133509 2.456903 3.368747 4.254372 1.071672 7 C 2.398182 3.369403 2.769365 3.841445 1.383956 8 H 3.370115 4.255613 3.841607 4.913687 2.133275 9 C 2.397587 3.368978 1.385075 2.133555 2.769214 10 H 3.368392 4.253868 2.133269 2.456500 3.840970 11 C 2.768686 3.840776 2.398069 3.369297 2.398067 12 H 3.840440 4.912530 3.370012 4.255742 3.368235 6 7 8 9 10 6 H 0.000000 7 C 2.132569 0.000000 8 H 2.456918 1.072242 0.000000 9 C 3.840882 2.398613 3.369845 0.000000 10 H 4.912637 3.369910 4.255330 1.071757 0.000000 11 C 3.369363 1.385396 2.133914 1.384131 2.132874 12 H 4.253526 2.132388 2.455001 2.133811 2.458213 11 12 11 C 0.000000 12 H 1.071757 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704616 -1.191448 -0.001203 2 1 0 -1.250033 -2.114430 -0.001741 3 6 0 -1.384467 0.013322 -0.000122 4 1 0 -2.456493 0.024054 0.000839 5 6 0 0.680664 -1.205716 0.000871 6 1 0 1.206736 -2.139375 0.004149 7 6 0 1.384761 -0.014254 -0.000290 8 1 0 2.456955 -0.024339 -0.000771 9 6 0 -0.680254 1.206015 0.000800 10 1 0 -1.207310 2.139221 0.002214 11 6 0 0.703808 1.192239 -0.000530 12 1 0 1.250770 2.113919 -0.001841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7936229 5.7903080 2.8959848 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1218955521 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.419441397 A.U. after 12 cycles Convg = 0.6321D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914511 -0.000322172 0.000365605 2 1 -0.000066169 -0.000021577 0.000035662 3 6 0.000572754 -0.000050596 -0.000593490 4 1 0.000024520 0.000065286 -0.000015619 5 6 0.000535423 0.000196268 0.000203778 6 1 -0.000294499 0.000167336 0.000148241 7 6 0.000439605 -0.000073872 -0.000314682 8 1 0.000087505 -0.000020245 0.000086326 9 6 -0.000168717 0.000083099 0.000184484 10 1 0.000203530 0.000017842 -0.000173344 11 6 -0.000699957 0.000037430 0.000336306 12 1 0.000280514 -0.000078799 -0.000263266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914511 RMS 0.000311108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000783900 RMS 0.000171237 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.03D+00 RLast= 6.39D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01335 0.01519 0.01958 0.01998 0.02105 Eigenvalues --- 0.02264 0.02352 0.02920 0.03351 0.13726 Eigenvalues --- 0.15478 0.15998 0.16002 0.16134 0.16200 Eigenvalues --- 0.21959 0.21998 0.22481 0.24184 0.26347 Eigenvalues --- 0.27925 0.28658 0.29073 0.30342 0.33378 Eigenvalues --- 0.34710 0.37810 0.47733 0.53812 0.65300 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.07580352D-06. Quartic linear search produced a step of 0.02601. Iteration 1 RMS(Cart)= 0.00190369 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 0.00003 -0.00002 0.00003 0.00001 2.02597 R2 2.61416 0.00078 0.00003 0.00147 0.00150 2.61566 R3 2.61794 -0.00043 -0.00009 -0.00191 -0.00201 2.61593 R4 2.02594 0.00003 -0.00002 0.00005 0.00003 2.02597 R5 2.61741 -0.00011 -0.00003 -0.00091 -0.00093 2.61648 R6 2.02517 0.00033 -0.00004 0.00099 0.00096 2.02612 R7 2.61530 0.00026 -0.00003 0.00069 0.00066 2.61596 R8 2.02624 -0.00011 -0.00002 -0.00047 -0.00049 2.02576 R9 2.61802 -0.00033 0.00002 -0.00131 -0.00129 2.61673 R10 2.02533 0.00026 -0.00003 0.00077 0.00073 2.02606 R11 2.61563 -0.00001 0.00000 0.00039 0.00038 2.61601 R12 2.02533 0.00027 -0.00003 0.00079 0.00076 2.02609 A1 2.09411 0.00014 0.00006 0.00044 0.00050 2.09462 A2 2.09422 0.00000 -0.00006 -0.00010 -0.00015 2.09407 A3 2.09485 -0.00014 0.00000 -0.00034 -0.00035 2.09450 A4 2.09456 0.00002 0.00005 -0.00005 -0.00001 2.09455 A5 2.09448 -0.00001 -0.00001 0.00004 0.00003 2.09450 A6 2.09414 -0.00001 -0.00003 0.00002 -0.00002 2.09413 A7 2.09421 -0.00001 -0.00002 0.00001 -0.00001 2.09420 A8 2.09423 -0.00001 0.00004 0.00014 0.00017 2.09440 A9 2.09474 0.00002 0.00000 -0.00015 -0.00016 2.09458 A10 2.09513 -0.00012 0.00001 -0.00054 -0.00053 2.09460 A11 2.09402 0.00018 -0.00001 0.00044 0.00042 2.09444 A12 2.09404 -0.00006 0.00000 0.00010 0.00010 2.09414 A13 2.09411 0.00004 -0.00004 0.00024 0.00019 2.09431 A14 2.09420 0.00000 0.00001 0.00011 0.00013 2.09433 A15 2.09487 -0.00004 0.00003 -0.00035 -0.00032 2.09455 A16 2.09459 -0.00002 -0.00002 -0.00037 -0.00039 2.09419 A17 2.09217 0.00029 0.00003 0.00156 0.00159 2.09376 A18 2.09643 -0.00027 -0.00001 -0.00119 -0.00120 2.09523 D1 0.00071 0.00000 -0.00008 0.00046 0.00038 0.00109 D2 3.14140 0.00002 0.00014 0.00044 0.00058 -3.14120 D3 -3.13883 -0.00009 -0.00024 -0.00341 -0.00365 3.14071 D4 0.00186 -0.00007 -0.00002 -0.00343 -0.00345 -0.00158 D5 -0.00238 0.00003 -0.00066 0.00343 0.00277 0.00039 D6 3.14005 0.00003 0.00018 0.00130 0.00148 3.14152 D7 3.13716 0.00012 -0.00050 0.00730 0.00680 -3.13923 D8 -0.00360 0.00012 0.00033 0.00517 0.00551 0.00191 D9 -3.14097 0.00000 0.00015 0.00121 0.00136 -3.13961 D10 0.00098 -0.00003 -0.00022 -0.00059 -0.00081 0.00016 D11 -0.00028 0.00002 0.00037 0.00119 0.00156 0.00128 D12 -3.14152 0.00000 0.00000 -0.00060 -0.00061 3.14106 D13 -3.13935 -0.00006 -0.00071 -0.00100 -0.00172 -3.14106 D14 0.00250 -0.00008 -0.00041 -0.00290 -0.00331 -0.00081 D15 0.00308 -0.00006 0.00012 -0.00313 -0.00301 0.00007 D16 -3.13826 -0.00008 0.00042 -0.00503 -0.00460 3.14032 D17 0.00034 -0.00001 0.00017 -0.00111 -0.00094 -0.00060 D18 -3.14115 0.00000 -0.00024 0.00011 -0.00013 -3.14128 D19 -3.14100 -0.00003 0.00048 -0.00301 -0.00254 3.13965 D20 0.00069 -0.00002 0.00006 -0.00178 -0.00172 -0.00103 D21 -0.00208 0.00006 0.00015 0.00286 0.00300 0.00093 D22 3.13941 0.00005 0.00056 0.00163 0.00219 -3.14158 D23 3.13987 0.00004 -0.00023 0.00106 0.00084 3.14071 D24 -0.00183 0.00003 0.00019 -0.00017 0.00002 -0.00181 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-4.088287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120961 0.023339 -0.029077 2 1 0 -0.108594 0.253213 1.018013 3 6 0 1.059980 0.019415 -0.751036 4 1 0 1.987494 0.245275 -0.263088 5 6 0 -1.318667 -0.267273 -0.659402 6 1 0 -2.233546 -0.262023 -0.100355 7 6 0 -1.335111 -0.564066 -2.011416 8 1 0 -2.262561 -0.788664 -2.499823 9 6 0 1.043794 -0.277024 -2.103415 10 1 0 1.958872 -0.281793 -2.662076 11 6 0 -0.153636 -0.569317 -2.733580 12 1 0 -0.167126 -0.798989 -3.780763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072097 0.000000 3 C 1.384147 2.133017 0.000000 4 H 2.132979 2.456596 1.072095 0.000000 5 C 1.384292 2.132816 2.397613 3.369045 0.000000 6 H 2.132962 2.455940 3.368962 4.254528 1.072178 7 C 2.397680 3.368936 2.768658 3.840753 1.384304 8 H 3.369033 4.254439 3.840641 4.912736 2.133057 9 C 2.397864 3.369341 1.384582 2.133113 2.768842 10 H 3.369198 4.254844 2.133262 2.456372 3.840986 11 C 2.768871 3.840968 2.397905 3.369173 2.398070 12 H 3.841029 4.913126 3.369691 4.255222 3.369223 6 7 8 9 10 6 H 0.000000 7 C 2.133206 0.000000 8 H 2.456754 1.071984 0.000000 9 C 3.841020 2.397925 3.369109 0.000000 10 H 4.913164 3.369475 4.254849 1.072144 0.000000 11 C 3.369619 1.384714 2.133148 1.384334 2.133184 12 H 4.254859 2.133065 2.455965 2.133605 2.457401 11 12 11 C 0.000000 12 H 1.072159 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278674 0.530401 -0.000718 2 1 0 2.269070 0.940898 -0.000407 3 6 0 0.180181 1.372526 0.000362 4 1 0 0.319473 2.435534 0.000497 5 6 0 1.098749 -0.842148 0.000168 6 1 0 1.949856 -1.494207 0.001528 7 6 0 -0.179882 -1.372619 -0.000151 8 1 0 -0.319426 -2.435481 0.001026 9 6 0 -1.098826 0.842236 0.000431 10 1 0 -1.949579 1.494702 -0.000569 11 6 0 -1.278962 -0.530328 -0.000382 12 1 0 -2.268998 -0.941852 -0.000336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7934449 5.7924082 2.8964638 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1355402652 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.419444501 A.U. after 14 cycles Convg = 0.4551D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061318 0.000319576 0.000275666 2 1 0.000042522 -0.000027181 0.000023523 3 6 0.000339202 -0.000113698 -0.000088106 4 1 0.000005729 0.000008678 0.000019683 5 6 -0.000307779 -0.000089694 0.000070799 6 1 0.000032604 -0.000069802 -0.000034876 7 6 0.000073800 0.000101830 -0.000214362 8 1 -0.000086259 -0.000075273 -0.000014894 9 6 0.000184804 -0.000181326 -0.000015041 10 1 -0.000035483 0.000094821 -0.000012741 11 6 -0.000283611 0.000037053 -0.000050800 12 1 0.000095790 -0.000004986 0.000041148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339202 RMS 0.000137862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350088 RMS 0.000085755 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 7.59D-01 RLast= 1.43D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01478 0.01572 0.01975 0.02005 0.02162 Eigenvalues --- 0.02312 0.02588 0.02918 0.03223 0.13479 Eigenvalues --- 0.13796 0.16002 0.16003 0.16082 0.16184 Eigenvalues --- 0.21958 0.22022 0.22547 0.24465 0.26129 Eigenvalues --- 0.27997 0.28874 0.30311 0.31063 0.33412 Eigenvalues --- 0.34688 0.37184 0.48958 0.53017 0.61978 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91518199D-06. Quartic linear search produced a step of -0.19413. Iteration 1 RMS(Cart)= 0.00079195 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02597 0.00002 0.00000 0.00004 0.00004 2.02601 R2 2.61566 0.00033 -0.00029 0.00110 0.00081 2.61647 R3 2.61593 0.00035 0.00039 0.00010 0.00049 2.61642 R4 2.02597 0.00002 -0.00001 0.00002 0.00001 2.02598 R5 2.61648 0.00008 0.00018 -0.00018 0.00000 2.61648 R6 2.02612 -0.00005 -0.00019 0.00025 0.00006 2.02618 R7 2.61596 0.00019 -0.00013 0.00061 0.00049 2.61644 R8 2.02576 0.00010 0.00009 -0.00001 0.00009 2.02585 R9 2.61673 -0.00001 0.00025 -0.00062 -0.00037 2.61636 R10 2.02606 -0.00002 -0.00014 0.00021 0.00007 2.02613 R11 2.61601 0.00017 -0.00007 0.00044 0.00036 2.61638 R12 2.02609 -0.00004 -0.00015 0.00018 0.00003 2.02612 A1 2.09462 -0.00001 -0.00010 0.00011 0.00001 2.09462 A2 2.09407 0.00006 0.00003 0.00016 0.00019 2.09425 A3 2.09450 -0.00005 0.00007 -0.00026 -0.00019 2.09431 A4 2.09455 0.00000 0.00000 -0.00005 -0.00005 2.09450 A5 2.09450 -0.00004 0.00000 -0.00005 -0.00005 2.09445 A6 2.09413 0.00004 0.00000 0.00010 0.00010 2.09423 A7 2.09420 0.00004 0.00000 0.00019 0.00019 2.09439 A8 2.09440 -0.00002 -0.00003 0.00001 -0.00003 2.09438 A9 2.09458 -0.00002 0.00003 -0.00019 -0.00016 2.09442 A10 2.09460 -0.00002 0.00010 -0.00036 -0.00026 2.09434 A11 2.09444 -0.00001 -0.00008 0.00015 0.00007 2.09451 A12 2.09414 0.00002 -0.00002 0.00021 0.00019 2.09433 A13 2.09431 -0.00001 -0.00004 0.00013 0.00009 2.09440 A14 2.09433 0.00003 -0.00002 0.00010 0.00008 2.09441 A15 2.09455 -0.00002 0.00006 -0.00023 -0.00017 2.09438 A16 2.09419 0.00008 0.00008 0.00005 0.00012 2.09432 A17 2.09376 0.00005 -0.00031 0.00124 0.00093 2.09470 A18 2.09523 -0.00014 0.00023 -0.00129 -0.00106 2.09417 D1 0.00109 -0.00005 -0.00007 -0.00130 -0.00137 -0.00028 D2 -3.14120 -0.00002 -0.00011 0.00033 0.00022 -3.14098 D3 3.14071 0.00003 0.00071 -0.00027 0.00044 3.14114 D4 -0.00158 0.00006 0.00067 0.00135 0.00202 0.00044 D5 0.00039 0.00000 -0.00054 -0.00075 -0.00129 -0.00090 D6 3.14152 0.00000 -0.00029 -0.00013 -0.00042 3.14110 D7 -3.13923 -0.00008 -0.00132 -0.00177 -0.00309 3.14086 D8 0.00191 -0.00007 -0.00107 -0.00116 -0.00223 -0.00032 D9 -3.13961 -0.00006 -0.00026 -0.00274 -0.00301 3.14056 D10 0.00016 0.00000 0.00016 -0.00036 -0.00021 -0.00004 D11 0.00128 -0.00003 -0.00030 -0.00112 -0.00142 -0.00014 D12 3.14106 0.00002 0.00012 0.00126 0.00138 -3.14074 D13 -3.14106 -0.00001 0.00033 -0.00142 -0.00109 3.14104 D14 -0.00081 0.00003 0.00064 -0.00003 0.00061 -0.00020 D15 0.00007 0.00000 0.00058 -0.00080 -0.00022 -0.00015 D16 3.14032 0.00004 0.00089 0.00059 0.00148 -3.14138 D17 -0.00060 0.00002 0.00018 0.00102 0.00120 0.00060 D18 -3.14128 -0.00002 0.00002 -0.00031 -0.00029 -3.14157 D19 3.13965 0.00006 0.00049 0.00241 0.00290 -3.14064 D20 -0.00103 0.00003 0.00033 0.00108 0.00141 0.00039 D21 0.00093 -0.00004 -0.00058 -0.00082 -0.00141 -0.00048 D22 -3.14158 0.00000 -0.00042 0.00051 0.00009 -3.14150 D23 3.14071 0.00002 -0.00016 0.00156 0.00140 -3.14108 D24 -0.00181 0.00006 0.00000 0.00289 0.00289 0.00108 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002305 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-1.149310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121113 0.024324 -0.028956 2 1 0 -0.108638 0.254433 1.018103 3 6 0 1.060330 0.018554 -0.750901 4 1 0 1.987885 0.244460 -0.263040 5 6 0 -1.318927 -0.266930 -0.659345 6 1 0 -2.233793 -0.263139 -0.100200 7 6 0 -1.335282 -0.563551 -2.011661 8 1 0 -2.262681 -0.789560 -2.499619 9 6 0 1.043891 -0.277940 -2.103264 10 1 0 1.958683 -0.281466 -2.662477 11 6 0 -0.153975 -0.568720 -2.733720 12 1 0 -0.166445 -0.798370 -3.780940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072118 0.000000 3 C 1.384575 2.133424 0.000000 4 H 2.133337 2.456996 1.072100 0.000000 5 C 1.384550 2.133179 2.398072 3.369508 0.000000 6 H 2.133336 2.456576 3.369571 4.255201 1.072211 7 C 2.398108 3.369454 2.768993 3.841093 1.384561 8 H 3.369405 4.254902 3.841024 4.913124 2.133171 9 C 2.398198 3.369670 1.384581 2.133178 2.769104 10 H 3.369643 4.255311 2.133347 2.456572 3.841286 11 C 2.769212 3.841330 2.398124 3.369434 2.398171 12 H 3.841389 4.913507 3.369492 4.254909 3.369718 6 7 8 9 10 6 H 0.000000 7 C 2.133366 0.000000 8 H 2.456657 1.072031 0.000000 9 C 3.841314 2.398006 3.369313 0.000000 10 H 4.913497 3.369472 4.254950 1.072183 0.000000 11 C 3.369636 1.384516 2.133123 1.384526 2.133288 12 H 4.255378 2.133464 2.456841 2.133157 2.456486 11 12 11 C 0.000000 12 H 1.072177 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235416 0.625233 0.000113 2 1 0 2.192082 1.109203 0.000615 3 6 0 0.076224 1.382414 -0.000267 4 1 0 0.135066 2.452898 0.000204 5 6 0 1.159156 -0.757215 0.000043 6 1 0 2.056784 -1.343644 -0.000340 7 6 0 -0.076230 -1.382379 -0.000020 8 1 0 -0.135240 -2.452785 -0.000591 9 6 0 -1.159150 0.757181 -0.000187 10 1 0 -2.056770 1.343571 0.000476 11 6 0 -1.235381 -0.625245 0.000224 12 1 0 -2.192130 -1.109182 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7921349 5.7912897 2.8958562 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1151098673 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3428895. SCF Done: E(RHF) = -229.419445309 A.U. after 11 cycles Convg = 0.7052D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004796 -0.000006682 -0.000006049 2 1 0.000031927 -0.000020098 -0.000004277 3 6 0.000013724 0.000081791 -0.000022387 4 1 0.000002594 -0.000027909 0.000027448 5 6 -0.000050300 -0.000041802 0.000035399 6 1 0.000059593 0.000024234 -0.000050459 7 6 -0.000028139 -0.000026410 0.000008691 8 1 -0.000060512 0.000018606 -0.000032493 9 6 0.000054265 0.000106289 -0.000009303 10 1 -0.000037858 -0.000043264 0.000043644 11 6 0.000061102 -0.000086650 -0.000039140 12 1 -0.000041600 0.000021893 0.000048926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106289 RMS 0.000042890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077076 RMS 0.000027163 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 7.03D-01 RLast= 8.21D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01480 0.01781 0.01975 0.02005 0.02275 Eigenvalues --- 0.02363 0.02836 0.03078 0.03235 0.12706 Eigenvalues --- 0.14393 0.16002 0.16029 0.16071 0.16225 Eigenvalues --- 0.21984 0.22062 0.22591 0.24114 0.26697 Eigenvalues --- 0.28000 0.28893 0.30338 0.31724 0.33318 Eigenvalues --- 0.34626 0.37124 0.46642 0.53290 0.61402 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42450973D-07. Quartic linear search produced a step of -0.22868. Iteration 1 RMS(Cart)= 0.00032950 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 -0.00001 -0.00001 0.00000 -0.00001 2.02600 R2 2.61647 -0.00002 -0.00018 0.00023 0.00005 2.61652 R3 2.61642 0.00003 -0.00011 0.00022 0.00010 2.61652 R4 2.02598 0.00001 0.00000 0.00003 0.00002 2.02600 R5 2.61648 -0.00002 0.00000 -0.00010 -0.00010 2.61638 R6 2.02618 -0.00008 -0.00001 -0.00021 -0.00022 2.02596 R7 2.61644 0.00000 -0.00011 0.00018 0.00006 2.61651 R8 2.02585 0.00006 -0.00002 0.00023 0.00021 2.02606 R9 2.61636 0.00003 0.00009 -0.00008 0.00001 2.61637 R10 2.02613 -0.00005 -0.00002 -0.00013 -0.00015 2.02598 R11 2.61638 0.00005 -0.00008 0.00022 0.00014 2.61651 R12 2.02612 -0.00005 -0.00001 -0.00015 -0.00016 2.02596 A1 2.09462 -0.00004 0.00000 -0.00022 -0.00023 2.09440 A2 2.09425 0.00002 -0.00004 0.00020 0.00016 2.09442 A3 2.09431 0.00003 0.00004 0.00002 0.00006 2.09437 A4 2.09450 -0.00001 0.00001 -0.00011 -0.00009 2.09441 A5 2.09445 -0.00002 0.00001 -0.00009 -0.00007 2.09438 A6 2.09423 0.00003 -0.00002 0.00019 0.00017 2.09440 A7 2.09439 0.00000 -0.00004 0.00008 0.00004 2.09443 A8 2.09438 0.00001 0.00001 0.00002 0.00002 2.09440 A9 2.09442 -0.00001 0.00004 -0.00010 -0.00007 2.09435 A10 2.09434 0.00002 0.00006 -0.00004 0.00002 2.09437 A11 2.09451 -0.00004 -0.00002 -0.00012 -0.00013 2.09438 A12 2.09433 0.00002 -0.00004 0.00016 0.00011 2.09444 A13 2.09440 -0.00001 -0.00002 0.00002 0.00000 2.09440 A14 2.09441 0.00000 -0.00002 0.00004 0.00002 2.09443 A15 2.09438 0.00000 0.00004 -0.00006 -0.00002 2.09436 A16 2.09432 0.00002 -0.00003 0.00013 0.00010 2.09442 A17 2.09470 -0.00005 -0.00021 -0.00005 -0.00026 2.09444 A18 2.09417 0.00003 0.00024 -0.00008 0.00016 2.09433 D1 -0.00028 0.00001 0.00031 -0.00008 0.00024 -0.00004 D2 -3.14098 -0.00002 -0.00005 -0.00069 -0.00074 3.14146 D3 3.14114 0.00002 -0.00010 0.00073 0.00063 -3.14141 D4 0.00044 -0.00002 -0.00046 0.00011 -0.00035 0.00009 D5 -0.00090 0.00002 0.00029 0.00079 0.00108 0.00019 D6 3.14110 0.00001 0.00010 0.00075 0.00085 -3.14123 D7 3.14086 0.00002 0.00071 -0.00002 0.00069 3.14155 D8 -0.00032 0.00001 0.00051 -0.00005 0.00045 0.00013 D9 3.14056 0.00003 0.00069 0.00047 0.00116 -3.14146 D10 -0.00004 0.00000 0.00005 -0.00034 -0.00029 -0.00033 D11 -0.00014 0.00000 0.00032 -0.00015 0.00018 0.00004 D12 -3.14074 -0.00003 -0.00032 -0.00096 -0.00127 3.14117 D13 3.14104 0.00001 0.00025 0.00014 0.00039 3.14143 D14 -0.00020 0.00001 -0.00014 0.00022 0.00008 -0.00012 D15 -0.00015 0.00000 0.00005 0.00011 0.00016 0.00001 D16 -3.14138 0.00000 -0.00034 0.00019 -0.00015 -3.14154 D17 0.00060 -0.00002 -0.00027 -0.00045 -0.00072 -0.00013 D18 -3.14157 0.00000 0.00007 -0.00013 -0.00006 3.14156 D19 -3.14064 -0.00003 -0.00066 -0.00037 -0.00103 3.14152 D20 0.00039 -0.00001 -0.00032 -0.00005 -0.00037 0.00001 D21 -0.00048 0.00002 0.00032 0.00051 0.00083 0.00035 D22 -3.14150 0.00000 -0.00002 0.00018 0.00017 -3.14133 D23 -3.14108 -0.00001 -0.00032 -0.00030 -0.00062 3.14148 D24 0.00108 -0.00003 -0.00066 -0.00063 -0.00129 -0.00020 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.990844D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3846 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3845 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0721 -DE/DX = 0.0 ! ! R5 R(3,9) 1.3846 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0722 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.3846 -DE/DX = 0.0 ! ! R8 R(7,8) 1.072 -DE/DX = 0.0001 ! ! R9 R(7,11) 1.3845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0722 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.3845 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0722 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0131 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.9919 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.995 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0062 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.0032 -DE/DX = 0.0 ! ! A6 A(4,3,9) 119.9906 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9996 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.999 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.0014 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.997 -DE/DX = 0.0 ! ! A11 A(5,7,11) 120.0066 -DE/DX = 0.0 ! ! A12 A(8,7,11) 119.9963 -DE/DX = 0.0 ! ! A13 A(3,9,10) 120.0002 -DE/DX = 0.0 ! ! A14 A(3,9,11) 120.0006 -DE/DX = 0.0 ! ! A15 A(10,9,11) 119.9992 -DE/DX = 0.0 ! ! A16 A(7,11,9) 119.9955 -DE/DX = 0.0 ! ! A17 A(7,11,12) 120.0173 -DE/DX = 0.0 ! ! A18 A(9,11,12) 119.9872 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0162 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 180.0349 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -180.0257 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 0.0253 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0513 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -180.028 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.9582 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -0.0185 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -180.059 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) -0.0024 -DE/DX = 0.0 ! ! D11 D(4,3,9,10) -0.008 -DE/DX = 0.0 ! ! D12 D(4,3,9,11) 180.0487 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 179.9681 -DE/DX = 0.0 ! ! D14 D(1,5,7,11) -0.0113 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -0.0086 -DE/DX = 0.0 ! ! D16 D(6,5,7,11) -179.988 -DE/DX = 0.0 ! ! D17 D(5,7,11,9) 0.0342 -DE/DX = 0.0 ! ! D18 D(5,7,11,12) 180.0015 -DE/DX = 0.0 ! ! D19 D(8,7,11,9) 180.0549 -DE/DX = 0.0 ! ! D20 D(8,7,11,12) 0.0221 -DE/DX = 0.0 ! ! D21 D(3,9,11,7) -0.0274 -DE/DX = 0.0 ! ! D22 D(3,9,11,12) -179.9946 -DE/DX = 0.0 ! ! D23 D(10,9,11,7) 180.0293 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) 0.062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121113 0.024324 -0.028956 2 1 0 -0.108638 0.254433 1.018103 3 6 0 1.060330 0.018554 -0.750901 4 1 0 1.987885 0.244460 -0.263040 5 6 0 -1.318927 -0.266930 -0.659345 6 1 0 -2.233793 -0.263139 -0.100200 7 6 0 -1.335282 -0.563551 -2.011661 8 1 0 -2.262681 -0.789560 -2.499619 9 6 0 1.043891 -0.277940 -2.103264 10 1 0 1.958683 -0.281466 -2.662477 11 6 0 -0.153975 -0.568720 -2.733720 12 1 0 -0.166445 -0.798370 -3.780940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072118 0.000000 3 C 1.384575 2.133424 0.000000 4 H 2.133337 2.456996 1.072100 0.000000 5 C 1.384550 2.133179 2.398072 3.369508 0.000000 6 H 2.133336 2.456576 3.369571 4.255201 1.072211 7 C 2.398108 3.369454 2.768993 3.841093 1.384561 8 H 3.369405 4.254902 3.841024 4.913124 2.133171 9 C 2.398198 3.369670 1.384581 2.133178 2.769104 10 H 3.369643 4.255311 2.133347 2.456572 3.841286 11 C 2.769212 3.841330 2.398124 3.369434 2.398171 12 H 3.841389 4.913507 3.369492 4.254909 3.369718 6 7 8 9 10 6 H 0.000000 7 C 2.133366 0.000000 8 H 2.456657 1.072031 0.000000 9 C 3.841314 2.398006 3.369313 0.000000 10 H 4.913497 3.369472 4.254950 1.072183 0.000000 11 C 3.369636 1.384516 2.133123 1.384526 2.133288 12 H 4.255378 2.133464 2.456841 2.133157 2.456486 11 12 11 C 0.000000 12 H 1.072177 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235416 0.625233 0.000113 2 1 0 2.192082 1.109203 0.000615 3 6 0 0.076224 1.382414 -0.000267 4 1 0 0.135066 2.452898 0.000204 5 6 0 1.159156 -0.757215 0.000043 6 1 0 2.056784 -1.343644 -0.000340 7 6 0 -0.076230 -1.382379 -0.000020 8 1 0 -0.135240 -2.452785 -0.000591 9 6 0 -1.159150 0.757181 -0.000187 10 1 0 -2.056770 1.343571 0.000476 11 6 0 -1.235381 -0.625245 0.000224 12 1 0 -2.192130 -1.109182 0.000199 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7921349 5.7912897 2.8958562 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17548 -11.17525 -11.17524 -11.17503 -11.17503 Alpha occ. eigenvalues -- -11.17446 -1.15740 -1.01653 -1.01651 -0.82565 Alpha occ. eigenvalues -- -0.82561 -0.71992 -0.63946 -0.62496 -0.59282 Alpha occ. eigenvalues -- -0.59279 -0.50849 -0.49144 -0.49142 -0.33901 Alpha occ. eigenvalues -- -0.33900 Alpha virt. eigenvalues -- 0.15125 0.15125 0.25735 0.32448 0.32452 Alpha virt. eigenvalues -- 0.37203 0.37206 0.37551 0.37566 0.50854 Alpha virt. eigenvalues -- 0.50858 0.52432 0.52436 0.81347 0.83520 Alpha virt. eigenvalues -- 0.87032 0.90688 0.95554 1.00756 1.00759 Alpha virt. eigenvalues -- 1.05370 1.05371 1.08859 1.08865 1.10794 Alpha virt. eigenvalues -- 1.10795 1.13654 1.17878 1.29045 1.31631 Alpha virt. eigenvalues -- 1.31635 1.41502 1.41509 1.42414 1.55811 Alpha virt. eigenvalues -- 1.55822 1.59744 1.72318 1.73308 1.73322 Alpha virt. eigenvalues -- 1.81232 1.81241 2.17261 2.17271 2.77510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177827 0.399548 0.471551 -0.032371 0.471506 -0.032381 2 H 0.399548 0.424087 -0.032356 -0.001366 -0.032396 -0.001367 3 C 0.471551 -0.032356 5.177785 0.399550 -0.109896 0.002354 4 H -0.032371 -0.001366 0.399550 0.424112 0.002355 -0.000036 5 C 0.471506 -0.032396 -0.109896 0.002355 5.177861 0.399546 6 H -0.032381 -0.001367 0.002354 -0.000036 0.399546 0.424114 7 C -0.109891 0.002355 -0.001222 -0.000105 0.471551 -0.032378 8 H 0.002355 -0.000036 -0.000105 0.000001 -0.032385 -0.001367 9 C -0.109848 0.002353 0.471541 -0.032396 -0.001237 -0.000104 10 H 0.002353 -0.000036 -0.032377 -0.001367 -0.000104 0.000001 11 C -0.001224 -0.000105 -0.109880 0.002355 -0.109842 0.002354 12 H -0.000105 0.000001 0.002355 -0.000036 0.002352 -0.000036 7 8 9 10 11 12 1 C -0.109891 0.002355 -0.109848 0.002353 -0.001224 -0.000105 2 H 0.002355 -0.000036 0.002353 -0.000036 -0.000105 0.000001 3 C -0.001222 -0.000105 0.471541 -0.032377 -0.109880 0.002355 4 H -0.000105 0.000001 -0.032396 -0.001367 0.002355 -0.000036 5 C 0.471551 -0.032385 -0.001237 -0.000104 -0.109842 0.002352 6 H -0.032378 -0.001367 -0.000104 0.000001 0.002354 -0.000036 7 C 5.177788 0.399558 -0.109912 0.002354 0.471540 -0.032351 8 H 0.399558 0.424105 0.002356 -0.000036 -0.032391 -0.001367 9 C -0.109912 0.002356 5.177916 0.399549 0.471480 -0.032401 10 H 0.002354 -0.000036 0.399549 0.424114 -0.032384 -0.001367 11 C 0.471540 -0.032391 0.471480 -0.032384 5.177878 0.399548 12 H -0.032351 -0.001367 -0.032401 -0.001367 0.399548 0.424097 Mulliken atomic charges: 1 1 C -0.239319 2 H 0.239317 3 C -0.239300 4 H 0.239304 5 C -0.239310 6 H 0.239301 7 C -0.239289 8 H 0.239311 9 C -0.239297 10 H 0.239299 11 C -0.239328 12 H 0.239310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 H 0.000000 3 C 0.000004 4 H 0.000000 5 C -0.000010 6 H 0.000000 7 C 0.000023 8 H 0.000000 9 C 0.000002 10 H 0.000000 11 C -0.000017 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 453.0271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4700 YY= -31.4731 ZZ= -40.9850 XY= -0.0006 XZ= -0.0008 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1727 YY= 3.1696 ZZ= -6.3423 XY= -0.0006 XZ= -0.0008 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0008 ZZZ= 0.0007 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0045 XZZ= -0.0001 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.0910 YYYY= -257.0799 ZZZZ= -43.7247 XXXY= 0.0002 XXXZ= -0.0044 YYYX= -0.0056 YYYZ= 0.0234 ZZZX= -0.0010 ZZZY= 0.0051 XXYY= -85.6981 XXZZ= -61.7249 YYZZ= -61.7171 XXYZ= 0.0108 YYXZ= -0.0020 ZZXY= 0.0002 N-N= 2.051151098673D+02 E-N=-9.436323533027D+02 KE= 2.290262145433D+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 C,3,B8,1,A7,5,D6,0 H,9,B9,3,A8,1,D7,0 C,9,B10,3,A9,1,D8,0 H,11,B11,9,A10,3,D9,0 Variables: B1=1.07211824 B2=1.38457475 B3=1.07210036 B4=1.38454973 B5=1.07221075 B6=1.38456091 B7=1.07203106 B8=1.38458097 B9=1.07218256 B10=1.38452609 B11=1.07217713 A1=120.01308402 A2=120.00619164 A3=119.99503018 A4=119.9995875 A5=119.99900284 A6=119.997045 A7=120.00322823 A8=120.00017646 A9=120.00060895 A10=119.98720611 D1=-0.01618218 D2=179.97426086 D3=179.95821796 D4=-0.01845383 D5=179.968077 D6=0.02529503 D7=179.94095998 D8=-0.00236536 D9=-179.99464563 1\1\GINC-CLARK\FOpt\RHF\3-21G\C6H6\RGLASER\16-Oct-2006\0\\# opt rhf/3- 21g geom=connectivity\\benzene\\0,1\C,-0.1211133322,0.0243243326,-0.02 89558561\H,-0.108637511,0.2544329161,1.0181028419\C,1.0603302091,0.018 5541229,-0.7509012247\H,1.987884643,0.244459604,-0.2630399141\C,-1.318 9272325,-0.2669302171,-0.6593451076\H,-2.2337925349,-0.2631391818,-0.1 00200227\C,-1.3352824551,-0.5635505389,-2.0116608312\H,-2.2626806304,- 0.7895603791,-2.4996185823\C,1.0438913587,-0.2779395778,-2.1032642343\ H,1.9586833848,-0.2814663035,-2.6624766767\C,-0.1539750561,-0.56872046 75,-2.7337204237\H,-0.1664451699,-0.7983704343,-3.7809401654\\Version= IA64L-G03RevD.01\State=1-A\HF=-229.4194453\RMSD=7.052e-09\RMSF=4.289e- 05\Thermal=0.\Dipole=-0.0000089,0.0001854,-0.0000594\PG=C01 [X(C6H6)]\ \@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 17.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 16 09:56:25 2006.