Entering Link 1 = C:\G09W\l1.exe PID= 4408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\benzene_opt_2.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0616 -0.90688 0.00001 C 0.25472 -1.37267 0.00007 C 1.31622 -0.4659 -0.00006 C 1.06152 0.90697 0.00001 C -0.25461 1.37269 0.00006 C -1.31626 0.4658 -0.00006 H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61236 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82834 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3961 estimate D2E/DX2 ! ! R3 R(1,7) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,8) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.086 estimate D2E/DX2 ! ! R8 R(4,5) 1.3961 estimate D2E/DX2 ! ! R9 R(4,10) 1.086 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,11) 1.0861 estimate D2E/DX2 ! ! R12 R(6,12) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9949 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0078 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0079 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.988 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.004 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9948 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0086 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9966 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9972 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9934 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0094 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0083 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0014 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9904 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9946 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0107 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9947 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0058 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9977 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.99 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0019 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0055 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9972 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9987 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.007 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0117 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9914 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0005 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0063 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9942 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9968 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0027 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0051 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9942 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9945 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0054 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0109 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9973 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396297 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418257 2.792496 2.418361 1.396270 7 H 1.086056 2.155320 3.402446 3.878483 3.402447 8 H 2.155265 1.086077 2.155227 3.402447 3.878289 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155294 1.086049 2.155284 11 H 3.402317 3.878284 3.402465 2.155217 1.086072 12 H 2.155306 3.402520 3.878553 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402354 2.482088 0.000000 9 H 3.878545 4.299418 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155256 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061585 -0.906891 -0.000005 2 6 0 -0.254739 -1.372670 -0.000067 3 6 0 -1.316227 -0.465887 0.000055 4 6 0 -1.061508 0.906980 -0.000008 5 6 0 0.254623 1.372689 -0.000061 6 6 0 1.316267 0.465781 0.000056 7 1 0 1.887196 -1.612499 0.000065 8 1 0 -0.452694 -2.440555 -0.000077 9 1 0 -2.340073 -0.828161 0.000148 10 1 0 -1.887292 1.612376 -0.000009 11 1 0 0.452827 2.440522 -0.000014 12 1 0 2.340031 0.828309 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912218 5.6904553 2.8454193 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663172028 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258205512 A.U. after 11 cycles Convg = 0.3841D-08 -V/T = 2.0101 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634557 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken atomic charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6824 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= 0.0022 XXXZ= -0.0006 YYYX= -0.0022 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663172028D+02 E-N=-9.439043670515D+02 KE= 2.299468074871D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165078 -0.000037585 -0.000002635 2 6 -0.000110445 -0.000023424 -0.000013925 3 6 -0.000029241 0.000129615 0.000010769 4 6 -0.000045603 -0.000106118 -0.000000435 5 6 -0.000071747 -0.000010132 -0.000014905 6 6 0.000086391 0.000042066 0.000014661 7 1 -0.000156150 -0.000129253 0.000003583 8 1 0.000040418 -0.000184265 0.000000253 9 1 0.000193474 -0.000073126 0.000002631 10 1 0.000146558 0.000146949 -0.000001238 11 1 -0.000023963 0.000191468 0.000004376 12 1 -0.000194772 0.000053806 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194772 RMS 0.000095494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212328 RMS 0.000085046 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02139 0.02140 0.02140 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35270 0.35271 Eigenvalues --- 0.35272 0.35272 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 RFO step: Lambda=-1.03935197D-06 EMin= 2.13832684D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032962 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00006 0.00000 0.00013 0.00013 2.63876 R2 2.63824 0.00021 0.00000 0.00046 0.00046 2.63870 R3 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R4 2.63819 0.00020 0.00000 0.00044 0.00044 2.63863 R5 2.05239 0.00019 0.00000 0.00053 0.00053 2.05292 R6 2.63862 0.00012 0.00000 0.00026 0.00026 2.63888 R7 2.05234 0.00021 0.00000 0.00059 0.00059 2.05292 R8 2.63824 0.00016 0.00000 0.00035 0.00035 2.63859 R9 2.05234 0.00021 0.00000 0.00059 0.00059 2.05292 R10 2.63857 0.00011 0.00000 0.00023 0.00023 2.63880 R11 2.05238 0.00019 0.00000 0.00055 0.00055 2.05292 R12 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 A1 2.09435 0.00003 0.00000 0.00012 0.00012 2.09446 A2 2.09431 0.00000 0.00000 0.00002 0.00002 2.09432 A3 2.09453 -0.00003 0.00000 -0.00013 -0.00013 2.09440 A4 2.09453 -0.00004 0.00000 -0.00018 -0.00018 2.09435 A5 2.09419 0.00002 0.00000 0.00008 0.00008 2.09426 A6 2.09447 0.00002 0.00000 0.00011 0.00011 2.09457 A7 2.09430 0.00001 0.00000 0.00007 0.00007 2.09437 A8 2.09454 -0.00002 0.00000 -0.00012 -0.00012 2.09443 A9 2.09434 0.00001 0.00000 0.00005 0.00005 2.09439 A10 2.09435 0.00003 0.00000 0.00012 0.00012 2.09446 A11 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A12 2.09456 -0.00002 0.00000 -0.00011 -0.00011 2.09445 A13 2.09454 -0.00004 0.00000 -0.00019 -0.00019 2.09435 A14 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 A15 2.09423 0.00004 0.00000 0.00022 0.00022 2.09445 A16 2.09430 0.00002 0.00000 0.00007 0.00007 2.09437 A17 2.09458 -0.00001 0.00000 -0.00007 -0.00007 2.09451 A18 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 D1 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D3 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14155 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00020 -0.00001 0.00000 -0.00028 -0.00028 -0.00007 D10 -3.14144 0.00000 0.00000 -0.00018 -0.00018 3.14157 D11 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D12 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D13 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14157 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D17 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14157 D19 3.14150 0.00000 0.00000 0.00014 0.00014 -3.14155 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00024 -0.00024 -0.00005 D22 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00001 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-5.196758D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.988 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0107 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9947 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0028 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0086 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0063 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0058 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0027 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0109 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396297 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418257 2.792496 2.418361 1.396270 7 H 1.086056 2.155320 3.402446 3.878483 3.402447 8 H 2.155265 1.086077 2.155227 3.402447 3.878289 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155294 1.086049 2.155284 11 H 3.402317 3.878284 3.402465 2.155217 1.086072 12 H 2.155306 3.402520 3.878553 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402354 2.482088 0.000000 9 H 3.878545 4.299418 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155256 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061585 -0.906891 -0.000005 2 6 0 -0.254739 -1.372670 -0.000067 3 6 0 -1.316227 -0.465887 0.000055 4 6 0 -1.061508 0.906980 -0.000008 5 6 0 0.254623 1.372689 -0.000061 6 6 0 1.316267 0.465781 0.000056 7 1 0 1.887196 -1.612499 0.000065 8 1 0 -0.452694 -2.440555 -0.000077 9 1 0 -2.340073 -0.828161 0.000148 10 1 0 -1.887292 1.612376 -0.000009 11 1 0 0.452827 2.440522 -0.000014 12 1 0 2.340031 0.828309 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912218 5.6904553 2.8454193 1|1|UNPC-CHWS-LAP86|FOpt|RB3LYP|6-31G(d,p)|C6H6|MF2310|26-Feb-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C,- 1.061595,-0.906879,0.000005|C,0.254724,-1.372673,0.000067|C,1.316222,- 0.465902,-0.000055|C,1.061518,0.906968,0.000008|C,-0.254608,1.372692,0 .000061|C,-1.316262,0.465796,-0.000056|H,-1.887214,-1.612478,-0.000065 |H,0.452667,-2.44056,0.000077|H,2.340064,-0.828187,-0.000148|H,1.88731 ,1.612355,0.000009|H,-0.4528,2.440527,0.000014|H,-2.340022,0.828335,-0 .000059||Version=EM64W-G09RevC.01|State=1-A|HF=-232.2582055|RMSD=3.841 e-009|RMSF=9.549e-005|Dipole=0.0000042,0.0000012,-0.0000415|Quadrupole =1.749945,1.7485942,-3.4985392,0.0000155,-0.000025,0.0000245|PG=C01 [X (C6H6)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:55:27 2013.