Entering Link 1 = C:\G09W\l1.exe PID= 5784. 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 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BORA.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; -------------------------- boratabenzene optimization -------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -0.81662 -0.12894 0. C 0.57854 -0.12894 0. C 1.27608 1.07881 0. C 0.57843 2.28732 -0.0012 C -1.514 1.07904 -0.00068 H -1.36638 -1.08126 0.00045 H 1.12805 -1.08145 0.00132 H 2.37576 1.07889 0.00063 H 1.12863 3.23946 -0.00126 H -1.36652 3.23952 -0.00263 H -2.6136 1.07922 -0.00086 B -0.8164 2.28724 -0.00168 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(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 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 -0.816619 -0.128940 0.000000 2 6 0 0.578541 -0.128940 0.000000 3 6 0 1.276079 1.078811 0.000000 4 6 0 0.578425 2.287320 -0.001199 5 6 0 -1.514001 1.079036 -0.000682 6 1 0 -1.366378 -1.081257 0.000450 7 1 0 1.128049 -1.081453 0.001315 8 1 0 2.375759 1.078891 0.000634 9 1 0 1.128625 3.239463 -0.001258 10 1 0 -1.366522 3.239523 -0.002631 11 1 0 -2.613605 1.079219 -0.000862 12 5 0 -0.816400 2.287242 -0.001678 --------------------------------------------------------------------- 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 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.207653 -0.664281 0.000004 2 6 0 0.001130 -1.360925 -0.000362 3 6 0 1.208551 -0.662816 0.000193 4 6 0 1.207540 0.732610 -0.000084 5 6 0 -1.208695 0.730548 0.000244 6 1 0 -2.159491 -1.214869 0.000016 7 1 0 0.001613 -2.460580 0.000226 8 1 0 2.161368 -1.211850 0.000539 9 1 0 2.159673 1.282827 0.000295 10 1 0 -0.002123 2.528781 -0.000423 11 1 0 -2.161314 1.279771 0.000353 12 5 0 -0.000993 1.429020 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 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 193.2964869991 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= 1.27D-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. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 279372 trying DSYEV. 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=27462623. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990507833 A.U. after 13 cycles Convg = 0.6333D-08 -V/T = 2.0063 ********************************************************************** 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 -- -9.97847 -9.97844 -9.97265 -9.92652 -9.92650 Alpha occ. eigenvalues -- -6.41793 -0.60867 -0.51528 -0.46281 -0.36603 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20048 -0.19566 Alpha occ. eigenvalues -- -0.17093 -0.13555 -0.08233 -0.07977 -0.03038 Alpha occ. eigenvalues -- 0.00519 Alpha virt. eigenvalues -- 0.21965 0.24658 0.27079 0.31949 0.33857 Alpha virt. eigenvalues -- 0.35379 0.35584 0.39648 0.45097 0.47656 Alpha virt. eigenvalues -- 0.50458 0.51399 0.52190 0.61148 0.62493 Alpha virt. eigenvalues -- 0.66479 0.68062 0.73518 0.76496 0.78898 Alpha virt. eigenvalues -- 0.80343 0.80737 0.81700 0.86495 0.87188 Alpha virt. eigenvalues -- 0.92419 0.92998 0.95036 1.00218 1.00373 Alpha virt. eigenvalues -- 1.02527 1.03063 1.05151 1.09419 1.11592 Alpha virt. eigenvalues -- 1.13052 1.21518 1.28008 1.28639 1.30305 Alpha virt. eigenvalues -- 1.34166 1.41545 1.41767 1.41784 1.49943 Alpha virt. eigenvalues -- 1.57016 1.60054 1.62213 1.62579 1.64697 Alpha virt. eigenvalues -- 1.75693 1.88667 1.93457 2.08620 2.10873 Alpha virt. eigenvalues -- 2.14634 2.15707 2.15772 2.15955 2.21422 Alpha virt. eigenvalues -- 2.21775 2.26117 2.27405 2.44477 2.51898 Alpha virt. eigenvalues -- 2.52599 2.55131 2.56266 2.58500 2.60126 Alpha virt. eigenvalues -- 2.60790 2.60839 2.61888 2.68010 2.69331 Alpha virt. eigenvalues -- 2.69977 2.74887 2.79028 2.79060 2.85947 Alpha virt. eigenvalues -- 2.96847 2.99565 3.04007 3.19397 3.25201 Alpha virt. eigenvalues -- 3.28534 3.40826 3.42372 3.46379 3.55328 Alpha virt. eigenvalues -- 3.70009 3.72902 3.89477 4.19761 4.42323 Alpha virt. eigenvalues -- 4.42821 4.66758 4.70835 5.01070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887884 0.512855 -0.039030 -0.035798 0.587798 0.320951 2 C 0.512855 5.033462 0.513149 -0.026881 -0.026853 -0.075816 3 C -0.039030 0.513149 4.888014 0.587400 -0.035821 0.007528 4 C -0.035798 -0.026881 0.587400 4.677894 -0.008238 0.000245 5 C 0.587798 -0.026853 -0.035821 -0.008238 4.677968 -0.054886 6 H 0.320951 -0.075816 0.007528 0.000245 -0.054886 0.847051 7 H -0.055967 0.341892 -0.055998 0.005776 0.005779 -0.009850 8 H 0.007525 -0.075816 0.320967 -0.054845 0.000244 -0.000212 9 H 0.001084 0.009256 -0.046682 0.313659 0.004349 0.000023 10 H 0.001280 0.003300 0.001282 -0.028509 -0.028567 -0.000400 11 H -0.046699 0.009257 0.001085 0.004342 0.313655 -0.015314 12 B -0.015683 -0.109786 -0.015666 0.591161 0.590792 0.012258 7 8 9 10 11 12 1 C -0.055967 0.007525 0.001084 0.001280 -0.046699 -0.015683 2 C 0.341892 -0.075816 0.009256 0.003300 0.009257 -0.109786 3 C -0.055998 0.320967 -0.046682 0.001282 0.001085 -0.015666 4 C 0.005776 -0.054845 0.313659 -0.028509 0.004342 0.591161 5 C 0.005779 0.000244 0.004349 -0.028567 0.313655 0.590792 6 H -0.009850 -0.000212 0.000023 -0.000400 -0.015314 0.012258 7 H 0.807398 -0.009860 -0.000264 0.000030 -0.000264 0.001025 8 H -0.009860 0.846960 -0.015292 -0.000399 0.000023 0.012251 9 H -0.000264 -0.015292 0.861485 -0.007006 -0.000327 -0.069673 10 H 0.000030 -0.000399 -0.007006 0.960578 -0.006999 0.304882 11 H -0.000264 0.000023 -0.000327 -0.006999 0.861428 -0.069638 12 B 0.001025 0.012251 -0.069673 0.304882 -0.069638 3.961751 Mulliken atomic charges: 1 1 C -0.126199 2 C -0.108020 3 C -0.126227 4 C -0.026205 5 C -0.026219 6 H -0.031579 7 H -0.029696 8 H -0.031547 9 H -0.050613 10 H -0.199472 11 H -0.050550 12 B -0.193673 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157778 2 C -0.137715 3 C -0.157775 4 C -0.076818 5 C -0.076769 12 B -0.393144 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7431 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -2.5879 Z= 0.0008 Tot= 2.5879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5121 YY= -48.7418 ZZ= -41.3525 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0234 YY= -4.2063 ZZ= 3.1829 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0056 YYY= -22.0194 ZZZ= 0.0014 XYY= 0.0069 XXY= -3.4202 XXZ= 0.0015 XZZ= -0.0010 YZZ= -1.7075 YYZ= 0.0052 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5518 YYYY= -394.6420 ZZZZ= -45.8845 XXXY= -0.0015 XXXZ= 0.0029 YYYX= 0.0337 YYYZ= 0.0032 ZZZX= 0.0011 ZZZY= -0.0005 XXYY= -117.3946 XXZZ= -67.1746 YYZZ= -68.6454 XXYZ= 0.0003 YYXZ= 0.0009 ZZXY= 0.0005 N-N= 1.932964869991D+02 E-N=-9.027827821251D+02 KE= 2.176217448540D+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 -0.013511354 -0.005343078 -0.000012445 2 6 0.009113410 -0.016243644 0.000098891 3 6 0.011337625 0.009551535 -0.000046951 4 6 0.084208124 0.004506946 0.000057112 5 6 -0.046010565 -0.070124539 0.000014427 6 1 0.004424159 -0.000501259 0.000003004 7 1 -0.002242297 0.003923474 -0.000028953 8 1 -0.001828374 -0.004082654 -0.000001489 9 1 0.007548043 -0.005192262 -0.000007473 10 1 -0.034550143 0.059842983 -0.000054534 11 1 0.000668638 -0.009166482 0.000011508 12 5 -0.019157265 0.032828980 -0.000033096 ------------------------------------------------------------------- Cartesian Forces: Max 0.084208124 RMS 0.024365192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093197910 RMS 0.021350313 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 --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02684 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=-5.33481653D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06524360 RMS(Int)= 0.00115824 Iteration 2 RMS(Cart)= 0.00150456 RMS(Int)= 0.00022330 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01494 0.00000 0.01901 0.01866 2.65513 R2 2.63584 0.00750 0.00000 0.01253 0.01252 2.64837 R3 2.07796 -0.00178 0.00000 -0.00394 -0.00394 2.07402 R4 2.63562 0.01519 0.00000 0.01939 0.01904 2.65467 R5 2.07805 -0.00452 0.00000 -0.01001 -0.01001 2.06803 R6 2.63697 0.00714 0.00000 0.01194 0.01193 2.64890 R7 2.07809 -0.00183 0.00000 -0.00405 -0.00405 2.07404 R8 2.07809 -0.00072 0.00000 -0.00159 -0.00159 2.07650 R9 2.63584 0.09320 0.00000 0.16158 0.16192 2.79775 R10 2.07795 -0.00067 0.00000 -0.00148 -0.00148 2.07647 R11 2.63643 0.09299 0.00000 0.16141 0.16174 2.79817 R12 2.07825 0.06910 0.00000 0.15315 0.15315 2.23140 A1 2.09437 0.00950 0.00000 0.01861 0.01826 2.11263 A2 2.09435 -0.00899 0.00000 -0.02651 -0.02633 2.06801 A3 2.09447 -0.00051 0.00000 0.00790 0.00807 2.10254 A4 2.09455 0.01332 0.00000 0.01923 0.01853 2.11308 A5 2.09406 -0.00664 0.00000 -0.00954 -0.00919 2.08487 A6 2.09458 -0.00668 0.00000 -0.00969 -0.00934 2.08524 A7 2.09429 0.00955 0.00000 0.01874 0.01838 2.11267 A8 2.09462 -0.00902 0.00000 -0.02657 -0.02640 2.06822 A9 2.09427 -0.00053 0.00000 0.00784 0.00802 2.10229 A10 2.09407 -0.00753 0.00000 -0.03801 -0.03818 2.05589 A11 2.09429 -0.00392 0.00000 -0.00097 -0.00063 2.09366 A12 2.09483 0.01145 0.00000 0.03897 0.03881 2.13363 A13 2.09453 -0.00755 0.00000 -0.03813 -0.03830 2.05623 A14 2.09440 -0.00394 0.00000 -0.00099 -0.00065 2.09374 A15 2.09426 0.01149 0.00000 0.03912 0.03895 2.13321 A16 2.09448 -0.02450 0.00000 -0.05462 -0.05389 2.04059 A17 2.09459 0.01223 0.00000 0.02723 0.02687 2.12146 A18 2.09411 0.01227 0.00000 0.02738 0.02702 2.12114 D1 0.00056 -0.00001 0.00000 -0.00016 -0.00016 0.00041 D2 3.14078 0.00001 0.00000 0.00016 0.00016 3.14094 D3 -3.14112 -0.00001 0.00000 -0.00014 -0.00014 -3.14126 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00073 D5 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D6 0.00026 0.00000 0.00000 -0.00007 -0.00008 0.00018 D7 -0.00010 0.00001 0.00000 0.00007 0.00006 -0.00003 D8 -3.14124 -0.00001 0.00000 -0.00009 -0.00009 -3.14133 D9 -0.00099 0.00002 0.00000 0.00027 0.00028 -0.00071 D10 3.14093 0.00001 0.00000 0.00017 0.00017 3.14110 D11 -3.14120 -0.00001 0.00000 -0.00004 -0.00004 -3.14124 D12 0.00072 -0.00002 0.00000 -0.00015 -0.00015 0.00057 D13 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00002 0.00000 -0.00018 -0.00018 0.00042 D15 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D16 -3.14132 -0.00001 0.00000 -0.00008 -0.00007 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00008 -0.00007 0.00015 D18 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D19 -3.14083 -0.00002 0.00000 -0.00019 -0.00018 -3.14101 D20 0.00054 -0.00001 0.00000 -0.00008 -0.00008 0.00046 D21 -0.00066 0.00002 0.00000 0.00021 0.00021 -0.00045 D22 3.14116 0.00001 0.00000 0.00010 0.00010 3.14126 D23 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D24 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.093198 0.000450 NO RMS Force 0.021350 0.000300 NO Maximum Displacement 0.255611 0.001800 NO RMS Displacement 0.064907 0.001200 NO Predicted change in Energy=-2.856613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825677 -0.143468 0.000022 2 6 0 0.579298 -0.130397 0.000136 3 6 0 1.293073 1.079545 -0.000027 4 6 0 0.626043 2.312404 -0.001165 5 6 0 -1.559554 1.050477 -0.000745 6 1 0 -1.340181 -1.112926 0.000474 7 1 0 1.126267 -1.078258 0.001367 8 1 0 2.389915 1.040534 0.000549 9 1 0 1.237177 3.225617 -0.001250 10 1 0 -1.444478 3.374786 -0.002679 11 1 0 -2.656002 0.978339 -0.000907 12 5 0 -0.853928 2.352263 -0.001684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405036 0.000000 3 C 2.446398 1.404790 0.000000 4 C 2.852858 2.443249 1.401738 0.000000 5 C 1.401456 2.443185 2.852775 2.523746 0.000000 6 H 1.097526 2.156331 3.426508 3.949547 2.174497 7 H 2.164237 1.094357 2.164242 3.427363 3.427120 8 H 3.426645 2.156250 1.097536 2.174603 3.949482 9 H 3.950456 3.419888 2.146800 1.098837 3.543013 10 H 3.572259 4.047467 3.572439 2.327169 2.327157 11 H 2.146751 3.420009 3.950371 3.542817 1.098818 12 B 2.495891 2.866660 2.495881 1.480508 1.480728 6 7 8 9 10 6 H 0.000000 7 H 2.466692 0.000000 8 H 4.307088 2.467000 0.000000 9 H 5.046358 4.305304 2.470505 0.000000 10 H 4.488925 5.141824 4.489021 2.685801 0.000000 11 H 2.470783 4.305247 5.046300 4.495231 2.685285 12 B 3.499140 3.961017 3.499022 2.266157 1.180807 11 12 11 H 0.000000 12 B 2.266084 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.223349 -0.675947 -0.000003 2 6 0 -0.000150 -1.367257 -0.000269 3 6 0 1.223048 -0.676445 0.000128 4 6 0 1.261976 0.724753 -0.000054 5 6 0 -1.261770 0.724983 0.000181 6 1 0 -2.153720 -1.258162 -0.000016 7 1 0 -0.000518 -2.461613 0.000217 8 1 0 2.153369 -1.258759 0.000376 9 1 0 2.247896 1.209937 0.000265 10 1 0 0.000270 2.680210 -0.000330 11 1 0 -2.247335 1.210847 0.000277 12 5 0 0.000302 1.499403 -0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6007031 5.3961408 2.7482597 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 189.4194091409 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-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. 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=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018065344 A.U. after 12 cycles Convg = 0.3746D-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 -0.002902854 0.003655070 -0.000013671 2 6 0.003213869 -0.005807593 0.000067836 3 6 -0.001714068 0.004586400 -0.000035420 4 6 0.019501698 -0.001002313 0.000029917 5 6 -0.008912328 -0.017149982 -0.000016888 6 1 0.001688192 -0.000001012 0.000003491 7 1 -0.000650717 0.001157985 -0.000020767 8 1 -0.000851569 -0.001476066 -0.000001025 9 1 0.002413370 -0.002902972 -0.000008395 10 1 -0.008993731 0.015589313 -0.000010370 11 1 0.001294211 -0.003569203 0.000004914 12 5 -0.004086072 0.006920374 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.019501698 RMS 0.005938065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020978954 RMS 0.005106579 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.76D-02 DEPred=-2.86D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02258 Eigenvalues --- 0.02408 0.02457 0.02567 0.02684 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21776 0.22000 0.22030 0.33425 0.33718 Eigenvalues --- 0.33720 0.33722 0.33725 0.33847 0.41512 Eigenvalues --- 0.42271 0.46113 0.46456 0.46468 0.48317 RFO step: Lambda=-6.95964576D-04 EMin= 2.15306955D-02 Quartic linear search produced a step of 0.41871. Iteration 1 RMS(Cart)= 0.03332821 RMS(Int)= 0.00055628 Iteration 2 RMS(Cart)= 0.00067187 RMS(Int)= 0.00014824 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65513 0.00098 0.00781 -0.00855 -0.00096 2.65417 R2 2.64837 -0.00113 0.00524 -0.00902 -0.00379 2.64458 R3 2.07402 -0.00079 -0.00165 -0.00161 -0.00326 2.07076 R4 2.65467 0.00110 0.00797 -0.00836 -0.00061 2.65406 R5 2.06803 -0.00133 -0.00419 -0.00124 -0.00543 2.06260 R6 2.64890 -0.00128 0.00499 -0.00922 -0.00424 2.64466 R7 2.07404 -0.00080 -0.00170 -0.00160 -0.00329 2.07075 R8 2.07650 -0.00107 -0.00067 -0.00380 -0.00447 2.07203 R9 2.79775 0.02098 0.06780 -0.00487 0.06314 2.86090 R10 2.07647 -0.00106 -0.00062 -0.00379 -0.00442 2.07205 R11 2.79817 0.02089 0.06772 -0.00499 0.06295 2.86112 R12 2.23140 0.01800 0.06413 0.00925 0.07338 2.30478 A1 2.11263 0.00390 0.00765 0.01082 0.01823 2.13085 A2 2.06801 -0.00350 -0.01103 -0.01242 -0.02333 2.04468 A3 2.10254 -0.00040 0.00338 0.00161 0.00511 2.10765 A4 2.11308 0.00059 0.00776 -0.01737 -0.01007 2.10301 A5 2.08487 -0.00028 -0.00385 0.00879 0.00518 2.09005 A6 2.08524 -0.00031 -0.00391 0.00858 0.00489 2.09013 A7 2.11267 0.00390 0.00770 0.01078 0.01824 2.13092 A8 2.06822 -0.00351 -0.01105 -0.01253 -0.02347 2.04475 A9 2.10229 -0.00039 0.00336 0.00175 0.00522 2.10751 A10 2.05589 -0.00354 -0.01599 -0.02041 -0.03650 2.01938 A11 2.09366 -0.00044 -0.00026 0.00416 0.00412 2.09778 A12 2.13363 0.00398 0.01625 0.01625 0.03239 2.16602 A13 2.05623 -0.00356 -0.01604 -0.02057 -0.03672 2.01951 A14 2.09374 -0.00046 -0.00027 0.00411 0.00406 2.09780 A15 2.13321 0.00401 0.01631 0.01646 0.03266 2.16587 A16 2.04059 -0.00749 -0.02257 -0.01250 -0.03458 2.00601 A17 2.12146 0.00373 0.01125 0.00620 0.01720 2.13867 A18 2.12114 0.00375 0.01131 0.00631 0.01738 2.13851 D1 0.00041 -0.00001 -0.00007 -0.00059 -0.00066 -0.00025 D2 3.14094 0.00001 0.00007 0.00069 0.00076 -3.14149 D3 -3.14126 -0.00001 -0.00006 -0.00054 -0.00060 3.14132 D4 -0.00073 0.00001 0.00007 0.00074 0.00081 0.00008 D5 3.14148 0.00000 0.00003 0.00020 0.00021 -3.14149 D6 0.00018 0.00000 -0.00003 -0.00028 -0.00031 -0.00013 D7 -0.00003 0.00000 0.00003 0.00014 0.00016 0.00012 D8 -3.14133 -0.00001 -0.00004 -0.00033 -0.00036 3.14149 D9 -0.00071 0.00002 0.00012 0.00105 0.00117 0.00046 D10 3.14110 0.00001 0.00007 0.00069 0.00076 -3.14133 D11 -3.14124 0.00000 -0.00002 -0.00023 -0.00024 -3.14149 D12 0.00057 -0.00001 -0.00006 -0.00059 -0.00065 -0.00009 D13 -3.14158 0.00000 -0.00002 -0.00019 -0.00022 3.14138 D14 0.00042 -0.00001 -0.00007 -0.00062 -0.00069 -0.00027 D15 -0.00021 0.00000 0.00002 0.00018 0.00020 -0.00001 D16 -3.14140 0.00000 -0.00003 -0.00025 -0.00027 3.14152 D17 0.00015 0.00000 -0.00003 -0.00021 -0.00025 -0.00009 D18 -3.14155 0.00000 0.00001 0.00009 0.00010 -3.14146 D19 -3.14101 -0.00001 -0.00008 -0.00066 -0.00074 3.14143 D20 0.00046 -0.00001 -0.00003 -0.00035 -0.00040 0.00007 D21 -0.00045 0.00001 0.00009 0.00066 0.00074 0.00029 D22 3.14126 0.00001 0.00004 0.00035 0.00039 -3.14153 D23 3.14145 0.00000 0.00003 0.00017 0.00018 -3.14155 D24 -0.00002 0.00000 -0.00002 -0.00014 -0.00016 -0.00019 Item Value Threshold Converged? Maximum Force 0.020979 0.000450 NO RMS Force 0.005107 0.000300 NO Maximum Displacement 0.129594 0.001800 NO RMS Displacement 0.033234 0.001200 NO Predicted change in Energy=-1.768280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824000 -0.138641 0.000084 2 6 0 0.580515 -0.132635 0.000685 3 6 0 1.288018 1.080611 -0.000134 4 6 0 0.638364 2.320179 -0.001020 5 6 0 -1.572500 1.043817 -0.001038 6 1 0 -1.319891 -1.115816 0.000508 7 1 0 1.126187 -1.077926 0.001463 8 1 0 2.382215 1.021490 0.000135 9 1 0 1.292705 3.200001 -0.001401 10 1 0 -1.483922 3.443365 -0.002389 11 1 0 -2.661661 0.917328 -0.001324 12 5 0 -0.874076 2.387144 -0.001479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404529 0.000000 3 C 2.438687 1.404467 0.000000 4 C 2.860823 2.453497 1.399494 0.000000 5 C 1.399450 2.453471 2.860755 2.552846 0.000000 6 H 1.095800 2.139670 3.409615 3.954848 2.174357 7 H 2.164599 1.091482 2.164595 3.432943 3.432887 8 H 3.409651 2.139656 1.095793 2.174307 3.954778 9 H 3.953097 3.407885 2.119396 1.096471 3.585879 10 H 3.642289 4.129127 3.642288 2.401176 2.401182 11 H 2.119451 3.407952 3.953053 3.585828 1.096482 12 B 2.526282 2.909490 2.526200 1.513922 1.514042 6 7 8 9 10 6 H 0.000000 7 H 2.446372 0.000000 8 H 4.274770 2.446458 0.000000 9 H 5.044991 4.281168 2.435763 0.000000 10 H 4.562131 5.220609 4.562071 2.787272 0.000000 11 H 2.435986 4.281220 5.044952 4.565918 2.787101 12 B 3.531215 4.000972 3.531068 2.314234 1.219637 11 12 11 H 0.000000 12 B 2.314264 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.219609 -0.676977 -0.000002 2 6 0 -0.000473 -1.374407 0.000141 3 6 0 1.219079 -0.677830 -0.000116 4 6 0 1.276675 0.720477 0.000024 5 6 0 -1.276171 0.721330 -0.000103 6 1 0 -2.137833 -1.275008 -0.000055 7 1 0 -0.000887 -2.465890 0.000120 8 1 0 2.136937 -1.276410 -0.000246 9 1 0 2.283395 1.154946 0.000004 10 1 0 0.000937 2.754719 0.000089 11 1 0 -2.282523 1.156677 -0.000113 12 5 0 0.000595 1.535082 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042070 5.3479824 2.7124851 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 188.3924039702 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-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. 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=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020508656 A.U. after 11 cycles Convg = 0.6664D-08 -V/T = 2.0096 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 0.000789464 0.001020735 0.000004660 2 6 0.000203745 -0.000408741 -0.000030042 3 6 -0.001266579 -0.000130259 0.000027619 4 6 0.001257893 -0.000233857 -0.000005744 5 6 -0.000423129 -0.001144826 0.000018241 6 1 -0.001033494 -0.000185900 0.000003182 7 1 0.000051718 -0.000082412 -0.000000374 8 1 0.000682570 0.000791926 0.000002172 9 1 -0.000184866 0.000546065 -0.000003037 10 1 0.000290014 -0.000495387 0.000004979 11 1 -0.000372585 0.000423605 -0.000005101 12 5 0.000005250 -0.000100949 -0.000016553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266579 RMS 0.000522268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000963382 RMS 0.000390955 Search for a local minimum. Step number 3 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 3 DE= -2.44D-03 DEPred=-1.77D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4553D-01 Trust test= 1.38D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02421 0.02469 0.02561 0.02684 0.15397 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.21446 0.22000 0.22055 0.30277 0.33720 Eigenvalues --- 0.33721 0.33721 0.33735 0.33791 0.39359 Eigenvalues --- 0.42258 0.45171 0.46454 0.46468 0.47011 RFO step: Lambda=-3.20211568D-05 EMin= 2.15300745D-02 Quartic linear search produced a step of -0.03700. Iteration 1 RMS(Cart)= 0.00286844 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 0.00067 0.00004 0.00145 0.00149 2.65566 R2 2.64458 -0.00054 0.00014 -0.00124 -0.00110 2.64348 R3 2.07076 0.00063 0.00012 0.00171 0.00183 2.07260 R4 2.65406 0.00070 0.00002 0.00151 0.00154 2.65560 R5 2.06260 0.00010 0.00020 0.00012 0.00032 2.06292 R6 2.64466 -0.00055 0.00016 -0.00128 -0.00112 2.64354 R7 2.07075 0.00064 0.00012 0.00173 0.00185 2.07260 R8 2.07203 0.00033 0.00017 0.00080 0.00097 2.07300 R9 2.86090 0.00005 -0.00234 0.00200 -0.00034 2.86056 R10 2.07205 0.00032 0.00016 0.00078 0.00095 2.07300 R11 2.86112 0.00000 -0.00233 0.00189 -0.00044 2.86068 R12 2.30478 -0.00057 -0.00271 0.00055 -0.00216 2.30262 A1 2.13085 0.00019 -0.00067 0.00153 0.00086 2.13171 A2 2.04468 0.00077 0.00086 0.00409 0.00495 2.04963 A3 2.10765 -0.00096 -0.00019 -0.00562 -0.00581 2.10184 A4 2.10301 -0.00026 0.00037 -0.00112 -0.00075 2.10226 A5 2.09005 0.00013 -0.00019 0.00059 0.00039 2.09044 A6 2.09013 0.00012 -0.00018 0.00054 0.00035 2.09048 A7 2.13092 0.00018 -0.00067 0.00149 0.00082 2.13174 A8 2.04475 0.00077 0.00087 0.00404 0.00491 2.04966 A9 2.10751 -0.00095 -0.00019 -0.00553 -0.00573 2.10178 A10 2.01938 0.00070 0.00135 0.00296 0.00431 2.02370 A11 2.09778 -0.00041 -0.00015 -0.00182 -0.00198 2.09580 A12 2.16602 -0.00029 -0.00120 -0.00114 -0.00233 2.16369 A13 2.01951 0.00068 0.00136 0.00290 0.00426 2.02377 A14 2.09780 -0.00041 -0.00015 -0.00184 -0.00199 2.09581 A15 2.16587 -0.00028 -0.00121 -0.00106 -0.00227 2.16360 A16 2.00601 0.00070 0.00128 0.00177 0.00304 2.00905 A17 2.13867 -0.00035 -0.00064 -0.00091 -0.00154 2.13712 A18 2.13851 -0.00035 -0.00064 -0.00086 -0.00150 2.13701 D1 -0.00025 0.00001 0.00002 0.00033 0.00035 0.00010 D2 -3.14149 0.00000 -0.00003 -0.00003 -0.00005 -3.14155 D3 3.14132 0.00001 0.00002 0.00032 0.00034 -3.14153 D4 0.00008 0.00000 -0.00003 -0.00003 -0.00006 0.00001 D5 -3.14149 0.00000 -0.00001 -0.00012 -0.00013 3.14156 D6 -0.00013 0.00000 0.00001 0.00010 0.00011 -0.00002 D7 0.00012 0.00000 -0.00001 -0.00011 -0.00012 0.00000 D8 3.14149 0.00000 0.00001 0.00011 0.00012 -3.14158 D9 0.00046 -0.00001 -0.00004 -0.00054 -0.00059 -0.00013 D10 -3.14133 -0.00001 -0.00003 -0.00027 -0.00029 3.14156 D11 -3.14149 0.00000 0.00001 -0.00019 -0.00018 3.14152 D12 -0.00009 0.00000 0.00002 0.00009 0.00011 0.00002 D13 3.14138 0.00001 0.00001 0.00029 0.00029 -3.14151 D14 -0.00027 0.00001 0.00003 0.00032 0.00035 0.00007 D15 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D16 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D17 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D18 -3.14146 0.00000 0.00000 -0.00013 -0.00014 3.14159 D19 3.14143 0.00000 0.00003 0.00013 0.00016 3.14159 D20 0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 D21 0.00029 -0.00001 -0.00003 -0.00030 -0.00032 -0.00004 D22 -3.14153 0.00000 -0.00001 -0.00007 -0.00009 3.14157 D23 -3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14157 D24 -0.00019 0.00000 0.00001 0.00017 0.00018 -0.00001 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.010903 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-1.907611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824118 -0.139278 0.000090 2 6 0 0.581188 -0.133808 0.000493 3 6 0 1.288661 1.080399 0.000004 4 6 0 0.639848 2.319739 -0.001044 5 6 0 -1.572867 1.042334 -0.000921 6 1 0 -1.325660 -1.114656 0.000566 7 1 0 1.126953 -1.079238 0.001242 8 1 0 2.384132 1.027001 0.000379 9 1 0 1.291095 3.202488 -0.001429 10 1 0 -1.481766 3.439634 -0.002509 11 1 0 -2.662996 0.919910 -0.001186 12 5 0 -0.872515 2.384393 -0.001597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405317 0.000000 3 C 2.439559 1.405282 0.000000 4 C 2.861811 2.454249 1.398901 0.000000 5 C 1.398869 2.454234 2.861781 2.554969 0.000000 6 H 1.096771 2.144326 3.413641 3.957056 2.171110 7 H 2.165689 1.091650 2.165683 3.433704 3.433672 8 H 3.413661 2.144315 1.096772 2.171106 3.957029 9 H 3.954938 3.410989 2.122091 1.096982 3.587275 10 H 3.638835 4.126169 3.638854 2.399044 2.399030 11 H 2.122111 3.411020 3.954915 3.587241 1.096982 12 B 2.524135 2.907678 2.524101 1.513744 1.513808 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.283603 2.452905 0.000000 9 H 5.048282 4.284872 2.434641 0.000000 10 H 4.556965 5.217819 4.556970 2.782983 0.000000 11 H 2.434734 4.284894 5.048264 4.565632 2.782860 12 B 3.528270 3.999327 3.528210 2.313112 1.218491 11 12 11 H 0.000000 12 B 2.313122 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.219874 -0.676886 0.000013 2 6 0 -0.000160 -1.374893 -0.000034 3 6 0 1.219685 -0.677186 0.000036 4 6 0 1.277570 0.720517 0.000002 5 6 0 -1.277399 0.720799 0.000012 6 1 0 -2.141955 -1.270749 0.000019 7 1 0 -0.000309 -2.466542 -0.000076 8 1 0 2.141648 -1.271234 0.000022 9 1 0 2.282974 1.159302 -0.000020 10 1 0 0.000297 2.751276 -0.000049 11 1 0 -2.282658 1.159916 0.000021 12 5 0 0.000213 1.532785 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104357 5.3407832 2.7121416 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 188.3730225211 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=27462769. SCF Done: E(RB3LYP) = -219.020529841 A.U. after 8 cycles Convg = 0.5610D-08 -V/T = 2.0096 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 0.000361777 0.000240847 -0.000004884 2 6 0.000067948 -0.000148944 0.000008446 3 6 -0.000384758 -0.000165377 -0.000010834 4 6 0.000467501 0.000038064 0.000001892 5 6 -0.000263267 -0.000347414 0.000000749 6 1 -0.000099353 -0.000010727 -0.000000729 7 1 -0.000034966 0.000063963 0.000001795 8 1 0.000058257 0.000077307 0.000000733 9 1 -0.000135999 -0.000005501 0.000001659 10 1 0.000011115 -0.000013245 -0.000000071 11 1 0.000073706 0.000109391 0.000000495 12 5 -0.000121961 0.000161637 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467501 RMS 0.000158396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159364 RMS 0.000068796 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-05 DEPred=-1.91D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.4853D-01 4.3313D-02 Trust test= 1.11D+00 RLast= 1.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.13535 Eigenvalues --- 0.15811 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21095 0.22000 0.22108 0.30329 0.33449 Eigenvalues --- 0.33720 0.33721 0.33724 0.34342 0.39338 Eigenvalues --- 0.42265 0.46424 0.46466 0.46580 0.47057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.67643318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10284 -0.10284 Iteration 1 RMS(Cart)= 0.00032647 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65566 -0.00011 0.00015 -0.00040 -0.00025 2.65542 R2 2.64348 -0.00002 -0.00011 0.00004 -0.00007 2.64341 R3 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R4 2.65560 -0.00009 0.00016 -0.00037 -0.00021 2.65539 R5 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R6 2.64354 -0.00003 -0.00012 0.00001 -0.00010 2.64344 R7 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R8 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R9 2.86056 0.00015 -0.00003 0.00047 0.00044 2.86100 R10 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R11 2.86068 0.00012 -0.00005 0.00042 0.00038 2.86106 R12 2.30262 -0.00002 -0.00022 0.00019 -0.00004 2.30258 A1 2.13171 0.00015 0.00009 0.00062 0.00071 2.13242 A2 2.04963 0.00001 0.00051 -0.00014 0.00037 2.05000 A3 2.10184 -0.00016 -0.00060 -0.00048 -0.00108 2.10076 A4 2.10226 -0.00011 -0.00008 -0.00060 -0.00068 2.10159 A5 2.09044 0.00006 0.00004 0.00031 0.00035 2.09079 A6 2.09048 0.00005 0.00004 0.00029 0.00033 2.09081 A7 2.13174 0.00014 0.00008 0.00061 0.00069 2.13243 A8 2.04966 0.00001 0.00051 -0.00016 0.00035 2.05001 A9 2.10178 -0.00015 -0.00059 -0.00045 -0.00104 2.10074 A10 2.02370 0.00014 0.00044 0.00055 0.00099 2.02469 A11 2.09580 -0.00007 -0.00020 -0.00013 -0.00034 2.09547 A12 2.16369 -0.00008 -0.00024 -0.00041 -0.00065 2.16303 A13 2.02377 0.00014 0.00044 0.00051 0.00095 2.02472 A14 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A15 2.16360 -0.00007 -0.00023 -0.00037 -0.00061 2.16300 A16 2.00905 -0.00004 0.00031 -0.00036 -0.00005 2.00900 A17 2.13712 0.00002 -0.00016 0.00016 0.00000 2.13712 A18 2.13701 0.00002 -0.00015 0.00020 0.00005 2.13706 D1 0.00010 0.00000 0.00004 -0.00018 -0.00014 -0.00004 D2 -3.14155 0.00000 -0.00001 -0.00007 -0.00008 3.14156 D3 -3.14153 0.00000 0.00004 -0.00011 -0.00008 3.14158 D4 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14156 D6 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14158 D9 -0.00013 0.00000 -0.00006 0.00023 0.00017 0.00004 D10 3.14156 0.00000 -0.00003 0.00006 0.00003 -3.14159 D11 3.14152 0.00000 -0.00002 0.00013 0.00011 -3.14156 D12 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D13 -3.14151 0.00000 0.00003 -0.00015 -0.00012 3.14156 D14 0.00007 0.00000 0.00004 -0.00013 -0.00010 -0.00003 D15 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D16 3.14156 0.00000 0.00000 0.00004 0.00005 -3.14157 D17 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D18 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D19 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D20 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 D21 -0.00004 0.00000 -0.00003 0.00007 0.00004 0.00000 D22 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D24 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000878 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.589451D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0968 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4053 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0916 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.097 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.5137 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.5138 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.138 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 117.4354 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.4266 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 120.4508 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 119.7734 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7758 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1395 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.4371 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4234 -DE/DX = -0.0002 ! ! A10 A(3,4,9) 115.9493 -DE/DX = 0.0001 ! ! A11 A(3,4,12) 120.0806 -DE/DX = -0.0001 ! ! A12 A(9,4,12) 123.9701 -DE/DX = -0.0001 ! ! A13 A(1,5,11) 115.9535 -DE/DX = 0.0001 ! ! A14 A(1,5,12) 120.0812 -DE/DX = -0.0001 ! ! A15 A(11,5,12) 123.9654 -DE/DX = -0.0001 ! ! A16 A(4,12,5) 115.1098 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4482 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4419 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0057 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0027 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0038 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0018 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.001 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0016 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0044 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0014 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0049 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0042 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0011 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -180.0018 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -180.0003 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) -0.0008 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.002 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0015 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 179.9989 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824118 -0.139278 0.000090 2 6 0 0.581188 -0.133808 0.000493 3 6 0 1.288661 1.080399 0.000004 4 6 0 0.639848 2.319739 -0.001044 5 6 0 -1.572867 1.042334 -0.000921 6 1 0 -1.325660 -1.114656 0.000566 7 1 0 1.126953 -1.079238 0.001242 8 1 0 2.384132 1.027001 0.000379 9 1 0 1.291095 3.202488 -0.001429 10 1 0 -1.481766 3.439634 -0.002509 11 1 0 -2.662996 0.919910 -0.001186 12 5 0 -0.872515 2.384393 -0.001597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405317 0.000000 3 C 2.439559 1.405282 0.000000 4 C 2.861811 2.454249 1.398901 0.000000 5 C 1.398869 2.454234 2.861781 2.554969 0.000000 6 H 1.096771 2.144326 3.413641 3.957056 2.171110 7 H 2.165689 1.091650 2.165683 3.433704 3.433672 8 H 3.413661 2.144315 1.096772 2.171106 3.957029 9 H 3.954938 3.410989 2.122091 1.096982 3.587275 10 H 3.638835 4.126169 3.638854 2.399044 2.399030 11 H 2.122111 3.411020 3.954915 3.587241 1.096982 12 B 2.524135 2.907678 2.524101 1.513744 1.513808 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.283603 2.452905 0.000000 9 H 5.048282 4.284872 2.434641 0.000000 10 H 4.556965 5.217819 4.556970 2.782983 0.000000 11 H 2.434734 4.284894 5.048264 4.565632 2.782860 12 B 3.528270 3.999327 3.528210 2.313112 1.218491 11 12 11 H 0.000000 12 B 2.313122 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 -1.219874 -0.676886 0.000013 2 6 0 -0.000160 -1.374893 -0.000034 3 6 0 1.219685 -0.677186 0.000036 4 6 0 1.277570 0.720517 0.000002 5 6 0 -1.277399 0.720799 0.000012 6 1 0 -2.141955 -1.270749 0.000019 7 1 0 -0.000309 -2.466542 -0.000076 8 1 0 2.141648 -1.271234 0.000022 9 1 0 2.282974 1.159302 -0.000020 10 1 0 0.000297 2.751276 -0.000049 11 1 0 -2.282658 1.159916 0.000021 12 5 0 0.000213 1.532785 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104357 5.3407832 2.7121416 ********************************************************************** 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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39454 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860653 0.528592 -0.039822 -0.031109 0.574276 0.322528 2 C 0.528592 4.989905 0.528622 -0.037435 -0.037434 -0.070241 3 C -0.039822 0.528622 4.860658 0.574248 -0.031112 0.007298 4 C -0.031109 -0.037435 0.574248 4.812404 -0.011676 0.000211 5 C 0.574276 -0.037434 -0.031112 -0.011676 4.812452 -0.052634 6 H 0.322528 -0.070241 0.007298 0.000211 -0.052634 0.836218 7 H -0.054933 0.339879 -0.054934 0.006209 0.006209 -0.009965 8 H 0.007298 -0.070242 0.322529 -0.052632 0.000211 -0.000270 9 H 0.000831 0.008782 -0.043588 0.310598 0.003113 0.000018 10 H 0.001131 0.001585 0.001131 -0.026243 -0.026249 -0.000189 11 H -0.043590 0.008781 0.000831 0.003112 0.310599 -0.016092 12 B -0.017495 -0.078070 -0.017498 0.559862 0.559817 0.009115 7 8 9 10 11 12 1 C -0.054933 0.007298 0.000831 0.001131 -0.043590 -0.017495 2 C 0.339879 -0.070242 0.008782 0.001585 0.008781 -0.078070 3 C -0.054934 0.322529 -0.043588 0.001131 0.000831 -0.017498 4 C 0.006209 -0.052632 0.310598 -0.026243 0.003112 0.559862 5 C 0.006209 0.000211 0.003113 -0.026249 0.310599 0.559817 6 H -0.009965 -0.000270 0.000018 -0.000189 -0.016092 0.009115 7 H 0.803976 -0.009967 -0.000283 0.000012 -0.000283 0.000678 8 H -0.009967 0.836216 -0.016094 -0.000189 0.000018 0.009115 9 H -0.000283 -0.016094 0.840846 -0.002399 -0.000154 -0.060575 10 H 0.000012 -0.000189 -0.002399 0.957588 -0.002398 0.320896 11 H -0.000283 0.000018 -0.000154 -0.002398 0.840834 -0.060568 12 B 0.000678 0.009115 -0.060575 0.320896 -0.060568 3.844707 Mulliken atomic charges: 1 1 C -0.108360 2 C -0.112726 3 C -0.108363 4 C -0.107549 5 C -0.107572 6 H -0.025996 7 H -0.026596 8 H -0.025995 9 H -0.041094 10 H -0.224676 11 H -0.041089 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134356 2 C -0.139323 3 C -0.134358 4 C -0.148642 5 C -0.148661 12 B -0.294660 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8810 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9626 ZZ= -41.9732 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6997 ZZ= 3.2896 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -28.3811 ZZZ= 0.0000 XYY= -0.0028 XXY= -4.6533 XXZ= -0.0001 XZZ= -0.0004 YZZ= -2.6200 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7419 YYYY= -431.1123 ZZZZ= -47.1657 XXXY= -0.0028 XXXZ= -0.0002 YYYX= -0.0079 YYYZ= 0.0014 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -124.8704 XXZZ= -70.9406 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 1.883730225211D+02 E-N=-8.921777474778D+02 KE= 2.169335844354D+02 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|KM1710|19-Nov-20 12|0||# opt b3lyp/6-31g(d,p) geom=connectivity||boratabenzene optimiza tion||-1,1|C,-0.8241184576,-0.1392783391,0.0000896237|C,0.5811879072,- 0.1338080023,0.0004934772|C,1.2886610941,1.0803986088,0.000004295|C,0. 6398478918,2.3197390016,-0.0010444341|C,-1.5728667588,1.0423343144,-0. 0009208556|H,-1.3256604476,-1.1146559467,0.0005662782|H,1.1269533806,- 1.0792381636,0.0012415919|H,2.3841319787,1.0270009999,0.0003790889|H,1 .2910949931,3.2024882107,-0.0014290748|H,-1.4817659785,3.4396335313,-0 .0025085949|H,-2.6629962072,0.9199102687,-0.0011858718|B,-0.8725148356 ,2.3843925563,-0.0015965236||Version=EM64W-G09RevC.01|State=1-A|HF=-21 9.0205298|RMSD=5.610e-009|RMSF=1.584e-004|Dipole=0.5598872,-0.969904,0 .0008092|Quadrupole=-0.0869771,-2.3587682,2.4457452,1.9667816,-0.00216 46,0.003811|PG=C01 [X(C5H6B1)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:43:35 2012.