Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\KN_ben zene_opt_321.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Benzene C6H6 Optimisation (3-21G) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03096 0.13932 0.00041 C 1.42612 0.13932 0.00041 C 2.12366 1.34707 0.00041 C 1.426 2.55558 -0.00079 C 0.03118 2.5555 -0.00127 C -0.66642 1.34729 -0.00028 H -0.5188 -0.813 0.00086 H 1.97563 -0.81319 0.00172 H 3.22334 1.34715 0.00104 H 1.9762 3.50772 -0.00085 H -0.51895 3.50778 -0.00223 H -1.76603 1.34748 -0.00046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 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 0.030957 0.139319 0.000405 2 6 0 1.426117 0.139319 0.000405 3 6 0 2.123655 1.347070 0.000405 4 6 0 1.426001 2.555579 -0.000794 5 6 0 0.031176 2.555501 -0.001273 6 6 0 -0.666425 1.347295 -0.000277 7 1 0 -0.518802 -0.812998 0.000855 8 1 0 1.975625 -0.813194 0.001720 9 1 0 3.223335 1.347150 0.001039 10 1 0 1.976201 3.507722 -0.000853 11 1 0 -0.518946 3.507782 -0.002226 12 1 0 -1.766029 1.347478 -0.000457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3366362. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.974824587 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0094 ********************************************************************** 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 -- -10.12996 -10.12931 -10.12931 -10.12818 -10.12817 Alpha occ. eigenvalues -- -10.12711 -0.85720 -0.74617 -0.74613 -0.60330 Alpha occ. eigenvalues -- -0.60325 -0.52607 -0.45571 -0.45401 -0.42453 Alpha occ. eigenvalues -- -0.42452 -0.36757 -0.34482 -0.34475 -0.25190 Alpha occ. eigenvalues -- -0.25186 Alpha virt. eigenvalues -- 0.00541 0.00546 0.10045 0.15890 0.15893 Alpha virt. eigenvalues -- 0.16649 0.20337 0.20339 0.20753 0.32407 Alpha virt. eigenvalues -- 0.32414 0.33930 0.33939 0.57885 0.58016 Alpha virt. eigenvalues -- 0.66529 0.69497 0.69547 0.73881 0.73892 Alpha virt. eigenvalues -- 0.78662 0.78664 0.80286 0.80292 0.83197 Alpha virt. eigenvalues -- 0.83198 0.87929 0.90594 0.96204 0.99791 Alpha virt. eigenvalues -- 0.99794 1.10465 1.10470 1.10968 1.30598 Alpha virt. eigenvalues -- 1.30604 1.31811 1.45291 1.46801 1.46806 Alpha virt. eigenvalues -- 1.54533 1.54541 1.88813 1.88822 2.46964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140942 0.458768 -0.083925 -0.022420 -0.083942 0.458916 2 C 0.458768 5.140948 0.458908 -0.083934 -0.022410 -0.083943 3 C -0.083925 0.458908 5.140951 0.458757 -0.083917 -0.022415 4 C -0.022420 -0.083934 0.458757 5.140917 0.458937 -0.083926 5 C -0.083942 -0.022410 -0.083917 0.458937 5.140926 0.458749 6 C 0.458916 -0.083943 -0.022415 -0.083926 0.458749 5.140967 7 H 0.387904 -0.039420 0.003759 -0.000166 0.003761 -0.039437 8 H -0.039438 0.387894 -0.039434 0.003760 -0.000166 0.003761 9 H 0.003760 -0.039437 0.387891 -0.039403 0.003757 -0.000166 10 H -0.000166 0.003759 -0.039424 0.387882 -0.039412 0.003758 11 H 0.003760 -0.000166 0.003758 -0.039421 0.387880 -0.039434 12 H -0.039430 0.003760 -0.000166 0.003759 -0.039430 0.387904 7 8 9 10 11 12 1 C 0.387904 -0.039438 0.003760 -0.000166 0.003760 -0.039430 2 C -0.039420 0.387894 -0.039437 0.003759 -0.000166 0.003760 3 C 0.003759 -0.039434 0.387891 -0.039424 0.003758 -0.000166 4 C -0.000166 0.003760 -0.039403 0.387882 -0.039421 0.003759 5 C 0.003761 -0.000166 0.003757 -0.039412 0.387880 -0.039430 6 C -0.039437 0.003761 -0.000166 0.003758 -0.039434 0.387904 7 H 0.506370 -0.003706 -0.000050 0.000002 -0.000050 -0.003707 8 H -0.003706 0.506403 -0.003708 -0.000050 0.000002 -0.000050 9 H -0.000050 -0.003708 0.506368 -0.003700 -0.000050 0.000002 10 H 0.000002 -0.000050 -0.003700 0.506368 -0.003705 -0.000050 11 H -0.000050 0.000002 -0.000050 -0.003705 0.506411 -0.003706 12 H -0.003707 -0.000050 0.000002 -0.000050 -0.003706 0.506368 Mulliken charges: 1 1 C -0.184730 2 C -0.184727 3 C -0.184742 4 C -0.184742 5 C -0.184732 6 C -0.184733 7 H 0.184740 8 H 0.184731 9 H 0.184736 10 H 0.184735 11 H 0.184720 12 H 0.184744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C 0.000004 3 C -0.000006 4 C -0.000007 5 C -0.000012 6 C 0.000011 Electronic spatial extent (au): = 459.7037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2420 YY= -31.2424 ZZ= -39.9734 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9106 YY= 2.9102 ZZ= -5.8208 XY= 0.0010 XZ= 0.0018 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0029 ZZZ= 0.0010 XYY= 0.0043 XXY= 0.0019 XXZ= 0.0039 XZZ= -0.0002 YZZ= -0.0010 YYZ= 0.0030 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.7773 YYYY= -262.7652 ZZZZ= -41.5302 XXXY= 0.0037 XXXZ= 0.0095 YYYX= 0.0064 YYYZ= 0.0029 ZZZX= 0.0019 ZZZY= -0.0001 XXYY= -87.5919 XXZZ= -61.5713 YYZZ= -61.5690 XXYZ= -0.0033 YYXZ= 0.0049 ZZXY= 0.0003 N-N= 2.030307482098D+02 E-N=-9.403384894976D+02 KE= 2.288319241886D+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 -0.005962342 -0.010519372 -0.000017163 2 6 0.005932559 -0.010671086 0.000132799 3 6 0.012056703 0.000366844 -0.000055476 4 6 0.006300647 0.010262239 0.000035946 5 6 -0.006200347 0.010530974 0.000011524 6 6 -0.012099114 0.000101066 -0.000058648 7 1 0.005066871 0.008770354 0.000001201 8 1 -0.005054482 0.008800879 -0.000049364 9 1 -0.010174824 -0.000002838 -0.000007246 10 1 -0.005118768 -0.008794367 -0.000017328 11 1 0.005129437 -0.008836447 0.000016409 12 1 0.010123659 -0.000008245 0.000007345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012099114 RMS 0.006457351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010217322 RMS 0.003449763 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.87694451D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00870946 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00191 0.00000 0.00411 0.00411 2.64058 R2 2.63584 0.00204 0.00000 0.00438 0.00438 2.64023 R3 2.07796 -0.01013 0.00000 -0.02987 -0.02987 2.04810 R4 2.63562 0.00212 0.00000 0.00454 0.00454 2.64016 R5 2.07805 -0.01015 0.00000 -0.02993 -0.02993 2.04812 R6 2.63697 0.00171 0.00000 0.00366 0.00366 2.64064 R7 2.07809 -0.01017 0.00000 -0.03001 -0.03001 2.04808 R8 2.63584 0.00203 0.00000 0.00434 0.00434 2.64017 R9 2.07809 -0.01018 0.00000 -0.03001 -0.03001 2.04808 R10 2.63643 0.00193 0.00000 0.00414 0.00414 2.64057 R11 2.07825 -0.01022 0.00000 -0.03014 -0.03014 2.04810 R12 2.07795 -0.01012 0.00000 -0.02985 -0.02985 2.04810 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09437 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09433 A3 2.09447 0.00001 0.00000 0.00001 0.00001 2.09448 A4 2.09455 -0.00003 0.00000 -0.00012 -0.00012 2.09442 A5 2.09406 0.00003 0.00000 0.00018 0.00018 2.09424 A6 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09452 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00007 -0.00007 2.09455 A9 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09424 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00016 0.00016 2.09423 A12 2.09483 -0.00005 0.00000 -0.00023 -0.00023 2.09460 A13 2.09448 -0.00001 0.00000 -0.00005 -0.00005 2.09443 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09447 A15 2.09411 0.00003 0.00000 0.00017 0.00017 2.09428 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09429 D1 0.00056 -0.00002 0.00000 -0.00073 -0.00073 -0.00016 D2 3.14078 0.00002 0.00000 0.00087 0.00087 -3.14154 D3 -3.14112 -0.00002 0.00000 -0.00068 -0.00068 3.14138 D4 -0.00091 0.00002 0.00000 0.00092 0.00092 0.00001 D5 0.00026 -0.00001 0.00000 -0.00035 -0.00035 -0.00009 D6 3.14140 0.00001 0.00000 0.00027 0.00027 -3.14151 D7 -3.14124 -0.00001 0.00000 -0.00040 -0.00040 3.14154 D8 -0.00010 0.00001 0.00000 0.00023 0.00023 0.00013 D9 -0.00099 0.00003 0.00000 0.00129 0.00129 0.00030 D10 3.14093 0.00002 0.00000 0.00083 0.00083 -3.14143 D11 -3.14120 -0.00001 0.00000 -0.00031 -0.00031 -3.14151 D12 0.00072 -0.00002 0.00000 -0.00077 -0.00077 -0.00005 D13 0.00060 -0.00002 0.00000 -0.00077 -0.00077 -0.00017 D14 -3.14153 0.00000 0.00000 -0.00021 -0.00021 3.14145 D15 -3.14132 -0.00001 0.00000 -0.00031 -0.00031 3.14156 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 -0.00001 D17 0.00023 -0.00001 0.00000 -0.00031 -0.00031 -0.00009 D18 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14147 D19 -3.14083 -0.00002 0.00000 -0.00088 -0.00088 3.14148 D20 0.00054 -0.00001 0.00000 -0.00044 -0.00044 0.00010 D21 -0.00066 0.00002 0.00000 0.00087 0.00087 0.00022 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 Item Value Threshold Converged? Maximum Force 0.010217 0.000450 NO RMS Force 0.003450 0.000300 NO Maximum Displacement 0.025944 0.001800 NO RMS Displacement 0.008710 0.001200 NO Predicted change in Energy=-9.436376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029846 0.137341 0.000472 2 6 0 1.427183 0.137305 0.001014 3 6 0 2.125806 1.347203 0.000290 4 6 0 1.427188 2.557395 -0.000615 5 6 0 0.030068 2.557424 -0.001005 6 6 0 -0.668665 1.347342 -0.000593 7 1 0 -0.512022 -0.801281 0.000838 8 1 0 1.968921 -0.801406 0.001792 9 1 0 3.209606 1.347309 0.000559 10 1 0 1.969295 3.495872 -0.001041 11 1 0 -0.511888 3.496001 -0.001826 12 1 0 -1.752472 1.347515 -0.000934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397337 0.000000 3 C 2.420086 1.397115 0.000000 4 C 2.794499 2.420091 1.397366 0.000000 5 C 2.420083 2.794443 2.420073 1.397120 0.000000 6 C 1.397147 2.420077 2.794471 2.420088 1.397328 7 H 1.083805 2.154405 3.402077 3.878304 3.402171 8 H 2.154358 1.083816 2.154330 3.402208 3.878259 9 H 3.402190 2.154331 1.083800 2.154373 3.402035 10 H 3.878298 3.402038 2.154362 1.083799 2.154364 11 H 3.402069 3.878253 3.402171 2.154298 1.083810 12 H 2.154340 3.402179 3.878279 3.402066 2.154375 6 7 8 9 10 6 C 0.000000 7 H 2.154327 0.000000 8 H 3.402056 2.480943 0.000000 9 H 3.878271 4.297320 2.481185 0.000000 10 H 3.402207 4.962103 4.297279 2.480866 0.000000 11 H 2.154371 4.297284 4.962069 4.297255 2.481183 12 H 1.083807 2.481138 4.297282 4.962079 4.297324 11 12 11 H 0.000000 12 H 2.480936 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 -1.362594 -0.309256 -0.000003 2 6 0 -0.413355 -1.334680 0.000091 3 6 0 0.949100 -1.025414 -0.000080 4 6 0 1.362569 0.309380 0.000014 5 6 0 0.413472 1.334640 0.000071 6 6 0 -0.949193 1.025331 -0.000069 7 1 0 -2.419491 -0.549264 -0.000065 8 1 0 -0.734179 -2.369924 0.000095 9 1 0 1.685446 -1.820660 -0.000159 10 1 0 2.419521 0.549114 0.000016 11 1 0 0.734049 2.369954 0.000025 12 1 0 -1.685339 1.820772 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6853061 5.6852177 2.8426310 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2007231398 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\KN_benzene_opt_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819470 0.000000 0.000000 0.573122 Ang= 69.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3366362. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.975759697 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0090 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 0.000136657 0.000099658 0.000001093 2 6 -0.000145760 0.000050684 -0.000024580 3 6 -0.000147479 0.000131086 0.000021370 4 6 0.000022839 -0.000201446 -0.000003926 5 6 -0.000011184 -0.000141150 -0.000017931 6 6 0.000142392 0.000054642 0.000018314 7 1 -0.000106706 -0.000177500 0.000003477 8 1 0.000110726 -0.000169486 0.000001790 9 1 0.000211799 -0.000011455 0.000001118 10 1 0.000091756 0.000191219 -0.000001357 11 1 -0.000098618 0.000181794 0.000005418 12 1 -0.000206421 -0.000008046 -0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211799 RMS 0.000110161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211798 RMS 0.000074891 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.35D-04 DEPred=-9.44D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0454D-01 2.2257D-01 Trust test= 9.91D-01 RLast= 7.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34621 0.42118 Eigenvalues --- 0.42134 0.46357 0.46442 0.46462 0.46467 RFO step: Lambda=-1.95468511D-07 EMin= 2.15190231D-02 Quartic linear search produced a step of -0.01781. Iteration 1 RMS(Cart)= 0.00026108 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 0.00002 -0.00007 0.00013 0.00005 2.64064 R2 2.64023 0.00010 -0.00008 0.00029 0.00021 2.64043 R3 2.04810 0.00021 0.00053 0.00004 0.00057 2.04867 R4 2.64016 0.00013 -0.00008 0.00036 0.00028 2.64044 R5 2.04812 0.00020 0.00053 0.00002 0.00056 2.04867 R6 2.64064 0.00000 -0.00007 0.00007 0.00000 2.64064 R7 2.04808 0.00021 0.00053 0.00005 0.00059 2.04867 R8 2.64017 0.00012 -0.00008 0.00034 0.00026 2.64043 R9 2.04808 0.00021 0.00053 0.00005 0.00059 2.04867 R10 2.64057 0.00004 -0.00007 0.00015 0.00008 2.64065 R11 2.04810 0.00021 0.00054 0.00003 0.00057 2.04868 R12 2.04810 0.00021 0.00053 0.00004 0.00057 2.04867 A1 2.09437 0.00000 0.00000 0.00002 0.00002 2.09439 A2 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A3 2.09448 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A4 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A5 2.09424 0.00001 0.00000 0.00007 0.00007 2.09431 A6 2.09452 -0.00001 0.00000 -0.00005 -0.00005 2.09447 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09455 -0.00001 0.00000 -0.00009 -0.00008 2.09446 A9 2.09424 0.00001 0.00000 0.00009 0.00009 2.09433 A10 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A11 2.09423 0.00001 0.00000 0.00008 0.00007 2.09430 A12 2.09460 -0.00002 0.00000 -0.00011 -0.00010 2.09449 A13 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A14 2.09447 0.00000 0.00000 -0.00004 -0.00003 2.09444 A15 2.09428 0.00001 0.00000 0.00007 0.00006 2.09435 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09429 0.00001 0.00000 0.00004 0.00004 2.09433 D1 -0.00016 0.00001 0.00001 0.00021 0.00023 0.00006 D2 -3.14154 0.00000 -0.00002 -0.00005 -0.00007 3.14158 D3 3.14138 0.00001 0.00001 0.00025 0.00026 -3.14154 D4 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 D5 -0.00009 0.00000 0.00001 0.00011 0.00012 0.00002 D6 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14158 D7 3.14154 0.00000 0.00001 0.00008 0.00008 -3.14156 D8 0.00013 0.00000 0.00000 -0.00013 -0.00014 -0.00001 D9 0.00030 -0.00001 -0.00002 -0.00038 -0.00041 -0.00011 D10 -3.14143 0.00000 -0.00001 -0.00018 -0.00019 3.14156 D11 -3.14151 0.00000 0.00001 -0.00012 -0.00011 3.14156 D12 -0.00005 0.00000 0.00001 0.00009 0.00010 0.00005 D13 -0.00017 0.00001 0.00001 0.00022 0.00024 0.00007 D14 3.14145 0.00000 0.00000 0.00019 0.00019 -3.14155 D15 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D16 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 D17 -0.00009 0.00000 0.00001 0.00010 0.00011 0.00002 D18 -3.14147 0.00000 0.00000 -0.00016 -0.00016 3.14156 D19 3.14148 0.00000 0.00002 0.00014 0.00015 -3.14155 D20 0.00010 0.00000 0.00001 -0.00012 -0.00011 -0.00001 D21 0.00022 -0.00001 -0.00002 -0.00027 -0.00028 -0.00007 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D23 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D24 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-4.291807D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3971 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3971 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0838 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0838 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0838 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0838 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0838 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9986 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9964 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0051 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0016 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9911 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0087 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9913 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9981 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9904 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0115 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0021 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0044 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9936 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9997 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0062 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9941 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0029 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0053 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0028 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0074 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.017 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0092 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0047 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0031 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0099 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0082 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9979 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0004 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0049 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0073 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0065 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0057 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0125 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0023 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0003 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029846 0.137341 0.000472 2 6 0 1.427183 0.137305 0.001014 3 6 0 2.125806 1.347203 0.000290 4 6 0 1.427188 2.557395 -0.000615 5 6 0 0.030068 2.557424 -0.001005 6 6 0 -0.668665 1.347342 -0.000593 7 1 0 -0.512022 -0.801281 0.000838 8 1 0 1.968921 -0.801406 0.001792 9 1 0 3.209606 1.347309 0.000559 10 1 0 1.969295 3.495872 -0.001041 11 1 0 -0.511888 3.496001 -0.001826 12 1 0 -1.752472 1.347515 -0.000934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397337 0.000000 3 C 2.420086 1.397115 0.000000 4 C 2.794499 2.420091 1.397366 0.000000 5 C 2.420083 2.794443 2.420073 1.397120 0.000000 6 C 1.397147 2.420077 2.794471 2.420088 1.397328 7 H 1.083805 2.154405 3.402077 3.878304 3.402171 8 H 2.154358 1.083816 2.154330 3.402208 3.878259 9 H 3.402190 2.154331 1.083800 2.154373 3.402035 10 H 3.878298 3.402038 2.154362 1.083799 2.154364 11 H 3.402069 3.878253 3.402171 2.154298 1.083810 12 H 2.154340 3.402179 3.878279 3.402066 2.154375 6 7 8 9 10 6 C 0.000000 7 H 2.154327 0.000000 8 H 3.402056 2.480943 0.000000 9 H 3.878271 4.297320 2.481185 0.000000 10 H 3.402207 4.962103 4.297279 2.480866 0.000000 11 H 2.154371 4.297284 4.962069 4.297255 2.481183 12 H 1.083807 2.481138 4.297282 4.962079 4.297324 11 12 11 H 0.000000 12 H 2.480936 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 -1.362594 -0.309256 -0.000003 2 6 0 -0.413355 -1.334680 0.000091 3 6 0 0.949100 -1.025414 -0.000080 4 6 0 1.362569 0.309380 0.000014 5 6 0 0.413472 1.334640 0.000071 6 6 0 -0.949193 1.025331 -0.000069 7 1 0 -2.419491 -0.549264 -0.000065 8 1 0 -0.734179 -2.369924 0.000095 9 1 0 1.685446 -1.820660 -0.000159 10 1 0 2.419521 0.549114 0.000016 11 1 0 0.734049 2.369954 0.000025 12 1 0 -1.685339 1.820772 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6853061 5.6852177 2.8426310 ********************************************************************** 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 -- -10.12827 -10.12762 -10.12762 -10.12649 -10.12649 Alpha occ. eigenvalues -- -10.12544 -0.85554 -0.74624 -0.74624 -0.60484 Alpha occ. eigenvalues -- -0.60484 -0.52845 -0.46073 -0.45272 -0.42618 Alpha occ. eigenvalues -- -0.42618 -0.36622 -0.34618 -0.34616 -0.25107 Alpha occ. eigenvalues -- -0.25106 Alpha virt. eigenvalues -- 0.00528 0.00529 0.10664 0.16444 0.16444 Alpha virt. eigenvalues -- 0.16557 0.20666 0.20666 0.21275 0.32464 Alpha virt. eigenvalues -- 0.32466 0.33724 0.33726 0.57701 0.57770 Alpha virt. eigenvalues -- 0.66719 0.68931 0.69599 0.73897 0.73900 Alpha virt. eigenvalues -- 0.78734 0.78735 0.80480 0.80481 0.83247 Alpha virt. eigenvalues -- 0.83247 0.88421 0.90640 0.97158 1.01042 Alpha virt. eigenvalues -- 1.01043 1.10916 1.11548 1.11549 1.30078 Alpha virt. eigenvalues -- 1.30080 1.32899 1.45214 1.46572 1.46573 Alpha virt. eigenvalues -- 1.54658 1.54659 1.89022 1.89025 2.47452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139468 0.457903 -0.081482 -0.023118 -0.081485 0.457978 2 C 0.457903 5.139457 0.457988 -0.081484 -0.023117 -0.081488 3 C -0.081482 0.457988 5.139468 0.457896 -0.081489 -0.023118 4 C -0.023118 -0.081484 0.457896 5.139470 0.457983 -0.081481 5 C -0.081485 -0.023117 -0.081489 0.457983 5.139457 0.457909 6 C 0.457978 -0.081488 -0.023118 -0.081481 0.457909 5.139465 7 H 0.390080 -0.040410 0.003835 -0.000168 0.003835 -0.040414 8 H -0.040416 0.390078 -0.040412 0.003835 -0.000168 0.003835 9 H 0.003835 -0.040412 0.390081 -0.040415 0.003835 -0.000168 10 H -0.000168 0.003835 -0.040416 0.390082 -0.040408 0.003834 11 H 0.003835 -0.000168 0.003835 -0.040417 0.390079 -0.040413 12 H -0.040412 0.003835 -0.000168 0.003835 -0.040414 0.390080 7 8 9 10 11 12 1 C 0.390080 -0.040416 0.003835 -0.000168 0.003835 -0.040412 2 C -0.040410 0.390078 -0.040412 0.003835 -0.000168 0.003835 3 C 0.003835 -0.040412 0.390081 -0.040416 0.003835 -0.000168 4 C -0.000168 0.003835 -0.040415 0.390082 -0.040417 0.003835 5 C 0.003835 -0.000168 0.003835 -0.040408 0.390079 -0.040414 6 C -0.040414 0.003835 -0.000168 0.003834 -0.040413 0.390080 7 H 0.504763 -0.003720 -0.000051 0.000002 -0.000051 -0.003720 8 H -0.003720 0.504773 -0.003721 -0.000051 0.000002 -0.000051 9 H -0.000051 -0.003721 0.504765 -0.003720 -0.000051 0.000002 10 H 0.000002 -0.000051 -0.003720 0.504761 -0.003721 -0.000051 11 H -0.000051 0.000002 -0.000051 -0.003721 0.504773 -0.003720 12 H -0.003720 -0.000051 0.000002 -0.000051 -0.003720 0.504765 Mulliken charges: 1 1 C -0.186018 2 C -0.186019 3 C -0.186018 4 C -0.186020 5 C -0.186018 6 C -0.186020 7 H 0.186020 8 H 0.186017 9 H 0.186019 10 H 0.186020 11 H 0.186017 12 H 0.186019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C -0.000002 3 C 0.000001 4 C 0.000001 5 C -0.000001 6 C -0.000001 Electronic spatial extent (au): = 458.9081 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= -31.1872 YY= -31.1880 ZZ= -39.8961 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9032 YY= 2.9024 ZZ= -5.8057 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.0022 ZZZ= -0.0002 XYY= -0.0018 XXY= -0.0023 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.1246 YYYY= -262.1276 ZZZZ= -41.4455 XXXY= -0.0010 XXXZ= 0.0006 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -87.3758 XXZZ= -61.2226 YYZZ= -61.2219 XXYZ= 0.0007 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 2.032007231398D+02 E-N=-9.407570995851D+02 KE= 2.289254746510D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|3-21G|C6H6|KN812|17-Oct-201 4|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||Benz ene C6H6 Optimisation (3-21G)||0,1|C,0.0298460635,0.1373414487,0.00047 23615|C,1.4271827722,0.137304707,0.0010137983|C,2.1258062197,1.3472034 443,0.0002902962|C,1.4271882042,2.5573948519,-0.0006147828|C,0.0300684 495,2.5574242873,-0.0010048346|C,-0.6686650054,1.3473423666,-0.0005932 27|H,-0.512022037,-0.8012814239,0.0008381031|H,1.9689207724,-0.8014056 971,0.0017923948|H,3.2096059535,1.3473091376,0.0005587894|H,1.96929516 52,3.4958719318,-0.0010409617|H,-0.5118880169,3.4960012487,-0.00182631 82|H,-1.7524723407,1.3475152571,-0.000933619||Version=EM64W-G09RevD.01 |State=1-A|HF=-230.9757597|RMSD=3.115e-009|RMSF=1.102e-004|Dipole=0.00 00044,0.0000036,-0.0000453|Quadrupole=2.158257,2.1581039,-4.3163609,0. 0003004,0.0020312,-0.0041315|PG=C01 [X(C6H6)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:15:12 2014.