Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30614/Gau-6949.inp" -scrdir="/scratch/webmo-13362/30614/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6950. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 12-Oct-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C4H10 anti butane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 H 1.090000 2.163046 3.462461 4.669429 5.564459 13 H 1.090000 2.163046 2.740870 4.162607 4.828941 14 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 H 4.828941 4.828941 3.737486 3.737486 2.488748 13 H 4.340783 4.691553 3.080996 2.514809 2.488748 14 H 4.691553 4.340783 2.514809 3.080996 3.059760 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725963 1.796667 0.000000 2 6 0 -0.725963 0.256667 0.000000 3 6 0 0.725963 -0.256667 0.000000 4 6 0 0.725963 -1.796667 0.000000 5 1 0 1.753625 -2.160000 0.000000 6 1 0 0.212132 -2.160000 0.889981 7 1 0 0.212132 -2.160000 -0.889981 8 1 0 1.239794 0.106667 -0.889981 9 1 0 1.239794 0.106667 0.889981 10 1 0 -1.239794 -0.106667 0.889981 11 1 0 -1.239794 -0.106667 -0.889981 12 1 0 -1.753625 2.160000 0.000000 13 1 0 -0.212132 2.160000 0.889981 14 1 0 -0.212132 2.160000 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6020278 3.7270482 3.4809236 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0088514313 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 4.51D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6650374. 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) = -158.455261959 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17288 -10.17267 -10.16645 -10.16645 -0.78855 Alpha occ. eigenvalues -- -0.71682 -0.62158 -0.57257 -0.46947 -0.42203 Alpha occ. eigenvalues -- -0.40988 -0.40874 -0.36282 -0.35012 -0.32818 Alpha occ. eigenvalues -- -0.32751 -0.30654 Alpha virt. eigenvalues -- 0.09338 0.12176 0.13622 0.14796 0.17205 Alpha virt. eigenvalues -- 0.19010 0.19037 0.19066 0.20402 0.20557 Alpha virt. eigenvalues -- 0.24880 0.25044 0.25295 0.50370 0.50910 Alpha virt. eigenvalues -- 0.55023 0.55536 0.56185 0.62123 0.64924 Alpha virt. eigenvalues -- 0.65758 0.68512 0.76481 0.80008 0.85695 Alpha virt. eigenvalues -- 0.86685 0.88378 0.91231 0.92464 0.93390 Alpha virt. eigenvalues -- 0.93784 0.96186 0.97321 0.99931 1.02656 Alpha virt. eigenvalues -- 1.04110 1.38310 1.43950 1.44061 1.45669 Alpha virt. eigenvalues -- 1.64041 1.67690 1.85693 1.87756 1.91272 Alpha virt. eigenvalues -- 1.97537 1.97955 2.01894 2.07207 2.19683 Alpha virt. eigenvalues -- 2.25861 2.26570 2.29633 2.38382 2.39008 Alpha virt. eigenvalues -- 2.40942 2.52991 2.64963 2.76262 4.13802 Alpha virt. eigenvalues -- 4.24607 4.36176 4.51500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064446 0.373054 -0.050548 0.004937 -0.000204 0.000060 2 C 0.373054 4.956429 0.395997 -0.050548 0.004970 -0.005390 3 C -0.050548 0.395997 4.956429 0.373054 -0.030835 -0.035741 4 C 0.004937 -0.050548 0.373054 5.064446 0.370889 0.379717 5 H -0.000204 0.004970 -0.030835 0.370889 0.581157 -0.029836 6 H 0.000060 -0.005390 -0.035741 0.379717 -0.029836 0.575469 7 H 0.000060 -0.005390 -0.035741 0.379717 -0.029836 -0.031247 8 H -0.003475 -0.040178 0.379089 -0.038339 -0.002615 0.005362 9 H -0.003475 -0.040178 0.379089 -0.038339 -0.002615 -0.004525 10 H -0.038339 0.379089 -0.040178 -0.003475 -0.000013 0.005391 11 H -0.038339 0.379089 -0.040178 -0.003475 -0.000013 -0.000427 12 H 0.370889 -0.030835 0.004970 -0.000204 0.000003 0.000002 13 H 0.379717 -0.035741 -0.005390 0.000060 0.000002 0.000001 14 H 0.379717 -0.035741 -0.005390 0.000060 0.000002 0.000009 7 8 9 10 11 12 1 C 0.000060 -0.003475 -0.003475 -0.038339 -0.038339 0.370889 2 C -0.005390 -0.040178 -0.040178 0.379089 0.379089 -0.030835 3 C -0.035741 0.379089 0.379089 -0.040178 -0.040178 0.004970 4 C 0.379717 -0.038339 -0.038339 -0.003475 -0.003475 -0.000204 5 H -0.029836 -0.002615 -0.002615 -0.000013 -0.000013 0.000003 6 H -0.031247 0.005362 -0.004525 0.005391 -0.000427 0.000002 7 H 0.575469 -0.004525 0.005362 -0.000427 0.005391 0.000002 8 H -0.004525 0.605463 -0.037147 0.005828 -0.005350 -0.000013 9 H 0.005362 -0.037147 0.605463 -0.005350 0.005828 -0.000013 10 H -0.000427 0.005828 -0.005350 0.605463 -0.037147 -0.002615 11 H 0.005391 -0.005350 0.005828 -0.037147 0.605463 -0.002615 12 H 0.000002 -0.000013 -0.000013 -0.002615 -0.002615 0.581157 13 H 0.000009 -0.000427 0.005391 -0.004525 0.005362 -0.029836 14 H 0.000001 0.005391 -0.000427 0.005362 -0.004525 -0.029836 13 14 1 C 0.379717 0.379717 2 C -0.035741 -0.035741 3 C -0.005390 -0.005390 4 C 0.000060 0.000060 5 H 0.000002 0.000002 6 H 0.000001 0.000009 7 H 0.000009 0.000001 8 H -0.000427 0.005391 9 H 0.005391 -0.000427 10 H -0.004525 0.005362 11 H 0.005362 -0.004525 12 H -0.029836 -0.029836 13 H 0.575469 -0.031247 14 H -0.031247 0.575469 Mulliken charges: 1 1 C -0.438498 2 C -0.244627 3 C -0.244627 4 C -0.438498 5 H 0.138943 6 H 0.141155 7 H 0.141155 8 H 0.130936 9 H 0.130936 10 H 0.130936 11 H 0.130936 12 H 0.138943 13 H 0.141155 14 H 0.141155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017245 2 C 0.017245 3 C 0.017245 4 C -0.017245 Electronic spatial extent (au): = 416.8552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1461 YY= -29.4754 ZZ= -27.4036 XY= 0.2517 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1956 YY= -1.1337 ZZ= 0.9381 XY= 0.2517 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.1918 YYYY= -382.0496 ZZZZ= -55.8545 XXXY= 63.2401 XXXZ= 0.0000 YYYX= 70.4599 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.5493 XXZZ= -34.5136 YYZZ= -68.6112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.0527 N-N= 1.310088514313D+02 E-N=-6.274771820794D+02 KE= 1.568962460929D+02 Symmetry AG KE= 7.597295456372D+01 Symmetry BG KE= 4.019897172243D+00 Symmetry AU KE= 3.844885476119D+00 Symmetry BU KE= 7.305850888078D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007662351 0.000000000 0.013456091 2 6 0.018678195 0.000000000 -0.017981525 3 6 -0.018678195 0.000000000 0.017981525 4 6 0.007662351 0.000000000 -0.013456091 5 1 0.001959533 0.000000000 0.006520378 6 1 -0.001157352 0.001866163 0.004732813 7 1 -0.001157352 -0.001866163 0.004732813 8 1 0.004273377 -0.001813614 -0.003768302 9 1 0.004273377 0.001813614 -0.003768302 10 1 -0.004273377 0.001813614 0.003768302 11 1 -0.004273377 -0.001813614 0.003768302 12 1 -0.001959533 0.000000000 -0.006520378 13 1 0.001157352 0.001866163 -0.004732813 14 1 0.001157352 -0.001866163 -0.004732813 ------------------------------------------------------------------- Cartesian Forces: Max 0.018678195 RMS 0.007185596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011986473 RMS 0.003724641 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03840 0.03840 Eigenvalues --- 0.04896 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.07655 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-5.20370575D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04726175 RMS(Int)= 0.00064381 Iteration 2 RMS(Cart)= 0.00094619 RMS(Int)= 0.00030789 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030789 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00252 0.00000 0.00868 0.00868 2.91885 R2 2.05980 0.00403 0.00000 0.01140 0.01140 2.07120 R3 2.05980 0.00364 0.00000 0.01031 0.01031 2.07011 R4 2.05980 0.00364 0.00000 0.01031 0.01031 2.07011 R5 2.91018 0.00168 0.00000 0.00580 0.00580 2.91598 R6 2.05980 0.00475 0.00000 0.01345 0.01345 2.07325 R7 2.05980 0.00475 0.00000 0.01345 0.01345 2.07325 R8 2.91018 0.00252 0.00000 0.00868 0.00868 2.91885 R9 2.05980 0.00475 0.00000 0.01345 0.01345 2.07325 R10 2.05980 0.00475 0.00000 0.01345 0.01345 2.07325 R11 2.05980 0.00403 0.00000 0.01140 0.01140 2.07120 R12 2.05980 0.00364 0.00000 0.01031 0.01031 2.07011 R13 2.05980 0.00364 0.00000 0.01031 0.01031 2.07011 A1 1.91063 0.00656 0.00000 0.04153 0.04101 1.95164 A2 1.91063 0.00339 0.00000 0.01959 0.01927 1.92991 A3 1.91063 0.00339 0.00000 0.01959 0.01927 1.92991 A4 1.91063 -0.00474 0.00000 -0.02686 -0.02736 1.88327 A5 1.91063 -0.00474 0.00000 -0.02686 -0.02736 1.88327 A6 1.91063 -0.00385 0.00000 -0.02700 -0.02709 1.88354 A7 1.91063 0.01199 0.00000 0.06662 0.06599 1.97662 A8 1.91063 -0.00264 0.00000 -0.00171 -0.00206 1.90857 A9 1.91063 -0.00264 0.00000 -0.00171 -0.00206 1.90857 A10 1.91063 -0.00332 0.00000 -0.01011 -0.01084 1.89979 A11 1.91063 -0.00332 0.00000 -0.01011 -0.01084 1.89979 A12 1.91063 -0.00007 0.00000 -0.04298 -0.04331 1.86732 A13 1.91063 0.01199 0.00000 0.06662 0.06599 1.97662 A14 1.91063 -0.00332 0.00000 -0.01011 -0.01084 1.89979 A15 1.91063 -0.00332 0.00000 -0.01011 -0.01084 1.89979 A16 1.91063 -0.00264 0.00000 -0.00171 -0.00206 1.90857 A17 1.91063 -0.00264 0.00000 -0.00171 -0.00206 1.90857 A18 1.91063 -0.00007 0.00000 -0.04298 -0.04331 1.86732 A19 1.91063 0.00656 0.00000 0.04153 0.04101 1.95164 A20 1.91063 0.00339 0.00000 0.01959 0.01927 1.92991 A21 1.91063 0.00339 0.00000 0.01959 0.01927 1.92991 A22 1.91063 -0.00474 0.00000 -0.02686 -0.02736 1.88327 A23 1.91063 -0.00474 0.00000 -0.02686 -0.02736 1.88327 A24 1.91063 -0.00385 0.00000 -0.02700 -0.02709 1.88354 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00166 0.00000 0.02737 0.02751 -1.01968 D3 1.04720 -0.00166 0.00000 -0.02737 -0.02751 1.01968 D4 -1.04720 0.00028 0.00000 0.00453 0.00464 -1.04256 D5 1.04720 0.00194 0.00000 0.03190 0.03215 1.07935 D6 3.14159 -0.00137 0.00000 -0.02283 -0.02287 3.11872 D7 1.04720 -0.00028 0.00000 -0.00453 -0.00464 1.04256 D8 3.14159 0.00137 0.00000 0.02283 0.02287 -3.11872 D9 -1.04720 -0.00194 0.00000 -0.03190 -0.03215 -1.07935 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00208 0.00000 0.03251 0.03243 -1.01477 D12 1.04720 -0.00208 0.00000 -0.03251 -0.03243 1.01477 D13 1.04720 -0.00208 0.00000 -0.03251 -0.03243 1.01477 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00415 0.00000 -0.06503 -0.06486 -1.11206 D16 -1.04720 0.00208 0.00000 0.03251 0.03243 -1.01477 D17 1.04720 0.00415 0.00000 0.06503 0.06486 1.11206 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00028 0.00000 0.00453 0.00464 -1.04256 D21 1.04720 -0.00028 0.00000 -0.00453 -0.00464 1.04256 D22 1.04720 -0.00166 0.00000 -0.02737 -0.02751 1.01968 D23 3.14159 -0.00137 0.00000 -0.02283 -0.02287 3.11872 D24 -1.04720 -0.00194 0.00000 -0.03190 -0.03215 -1.07935 D25 -1.04720 0.00166 0.00000 0.02737 0.02751 -1.01968 D26 1.04720 0.00194 0.00000 0.03190 0.03215 1.07935 D27 3.14159 0.00137 0.00000 0.02283 0.02287 -3.11872 Item Value Threshold Converged? Maximum Force 0.011986 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.130762 0.001800 NO RMS Displacement 0.046450 0.001200 NO Predicted change in Energy=-2.732112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024971 0.000000 -0.035830 2 6 0 0.010322 0.000000 1.508358 3 6 0 1.441604 0.000000 2.084975 4 6 0 1.476897 0.000000 3.629163 5 1 0 2.503440 0.000000 4.013210 6 1 0 0.968926 0.885787 4.025863 7 1 0 0.968926 -0.885787 4.025863 8 1 0 1.975184 -0.881867 1.709114 9 1 0 1.975184 0.881867 1.709114 10 1 0 -0.523258 0.881867 1.884219 11 1 0 -0.523258 -0.881867 1.884219 12 1 0 -1.051514 0.000000 -0.419877 13 1 0 0.483000 0.885787 -0.432530 14 1 0 0.483000 -0.885787 -0.432530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544591 0.000000 3 C 2.578499 1.543068 0.000000 4 C 3.960780 2.578499 1.544591 0.000000 5 H 4.773634 3.534108 2.201269 1.096030 0.000000 6 H 4.274319 2.835732 2.185197 1.095456 1.771866 7 H 4.274319 2.835732 2.185197 1.095456 1.771866 8 H 2.796988 2.163025 1.097118 2.170844 2.523014 9 H 2.796988 2.163025 1.097118 2.170844 2.523014 10 H 2.170844 1.097118 2.163025 2.796988 3.804102 11 H 2.170844 1.097118 2.163025 2.796988 3.804102 12 H 1.096030 2.201269 3.534108 4.773634 5.682425 13 H 1.095456 2.185197 2.835732 4.274319 4.963003 14 H 1.095456 2.185197 2.835732 4.274319 4.963003 6 7 8 9 10 6 H 0.000000 7 H 1.771574 0.000000 8 H 3.082933 2.525845 0.000000 9 H 2.525845 3.082933 1.763734 0.000000 10 H 2.610224 3.152436 3.063271 2.504570 0.000000 11 H 3.152436 2.610224 2.504570 3.063271 1.763734 12 H 4.963003 4.963003 3.804102 3.804102 2.523014 13 H 4.484796 4.822019 3.152436 2.610224 2.525845 14 H 4.822019 4.484796 2.610224 3.152436 3.082933 11 12 13 14 11 H 0.000000 12 H 2.523014 0.000000 13 H 3.082933 1.771866 0.000000 14 H 2.525845 1.771866 1.771574 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708867 1.849176 0.000000 2 6 0 -0.708867 0.304585 0.000000 3 6 0 0.708867 -0.304585 0.000000 4 6 0 0.708867 -1.849176 0.000000 5 1 0 1.726366 -2.256579 0.000000 6 1 0 0.191964 -2.234166 0.885787 7 1 0 0.191964 -2.234166 -0.885787 8 1 0 1.250895 0.058985 -0.881867 9 1 0 1.250895 0.058985 0.881867 10 1 0 -1.250895 -0.058985 0.881867 11 1 0 -1.250895 -0.058985 -0.881867 12 1 0 -1.726366 2.256579 0.000000 13 1 0 -0.191964 2.234166 0.885787 14 1 0 -0.191964 2.234166 -0.885787 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3427526 3.5534270 3.3407506 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6363637932 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 4.84D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/30614/Gau-6950.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000000 0.000000 0.011782 Ang= 1.35 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=6650374. 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) = -158.457764618 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000894810 0.000000000 0.007416544 2 6 0.004632744 0.000000000 -0.004189150 3 6 -0.004632744 0.000000000 0.004189150 4 6 -0.000894810 0.000000000 -0.007416544 5 1 -0.000037603 0.000000000 -0.000684423 6 1 -0.000395645 0.000370995 0.001071706 7 1 -0.000395645 -0.000370995 0.001071706 8 1 0.001516316 -0.000168437 -0.000730683 9 1 0.001516316 0.000168437 -0.000730683 10 1 -0.001516316 0.000168437 0.000730683 11 1 -0.001516316 -0.000168437 0.000730683 12 1 0.000037603 0.000000000 0.000684423 13 1 0.000395645 0.000370995 -0.001071706 14 1 0.000395645 -0.000370995 -0.001071706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416544 RMS 0.002224275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994888 RMS 0.001384643 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.50D-03 DEPred=-2.73D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4215D-01 Trust test= 9.16D-01 RLast= 2.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03393 0.03393 Eigenvalues --- 0.04478 0.04742 0.05367 0.05367 0.05509 Eigenvalues --- 0.05541 0.08355 0.08376 0.12233 0.12233 Eigenvalues --- 0.14712 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16484 0.21938 0.22491 0.28519 0.28519 Eigenvalues --- 0.32614 0.34368 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35848 RFO step: Lambda=-4.83357379D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01772. Iteration 1 RMS(Cart)= 0.00774570 RMS(Int)= 0.00003322 Iteration 2 RMS(Cart)= 0.00003044 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001737 ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91885 -0.00599 -0.00015 -0.01969 -0.01984 2.89901 R2 2.07120 -0.00028 -0.00020 0.00042 0.00022 2.07142 R3 2.07011 0.00087 -0.00018 0.00354 0.00336 2.07347 R4 2.07011 0.00087 -0.00018 0.00354 0.00336 2.07347 R5 2.91598 -0.00429 -0.00010 -0.01413 -0.01424 2.90174 R6 2.07325 0.00112 -0.00024 0.00458 0.00434 2.07759 R7 2.07325 0.00112 -0.00024 0.00458 0.00434 2.07759 R8 2.91885 -0.00599 -0.00015 -0.01969 -0.01984 2.89901 R9 2.07325 0.00112 -0.00024 0.00458 0.00434 2.07759 R10 2.07325 0.00112 -0.00024 0.00458 0.00434 2.07759 R11 2.07120 -0.00028 -0.00020 0.00042 0.00022 2.07142 R12 2.07011 0.00087 -0.00018 0.00354 0.00336 2.07347 R13 2.07011 0.00087 -0.00018 0.00354 0.00336 2.07347 A1 1.95164 -0.00133 -0.00073 -0.00491 -0.00561 1.94603 A2 1.92991 0.00116 -0.00034 0.00956 0.00920 1.93911 A3 1.92991 0.00116 -0.00034 0.00956 0.00920 1.93911 A4 1.88327 -0.00003 0.00048 -0.00407 -0.00357 1.87971 A5 1.88327 -0.00003 0.00048 -0.00407 -0.00357 1.87971 A6 1.88354 -0.00097 0.00048 -0.00679 -0.00637 1.87717 A7 1.97662 -0.00180 -0.00117 0.00096 -0.00021 1.97641 A8 1.90857 0.00053 0.00004 0.00199 0.00202 1.91059 A9 1.90857 0.00053 0.00004 0.00199 0.00202 1.91059 A10 1.89979 0.00086 0.00019 0.00495 0.00515 1.90494 A11 1.89979 0.00086 0.00019 0.00495 0.00515 1.90494 A12 1.86732 -0.00094 0.00077 -0.01586 -0.01508 1.85224 A13 1.97662 -0.00180 -0.00117 0.00096 -0.00021 1.97641 A14 1.89979 0.00086 0.00019 0.00495 0.00515 1.90494 A15 1.89979 0.00086 0.00019 0.00495 0.00515 1.90494 A16 1.90857 0.00053 0.00004 0.00199 0.00202 1.91059 A17 1.90857 0.00053 0.00004 0.00199 0.00202 1.91059 A18 1.86732 -0.00094 0.00077 -0.01586 -0.01508 1.85224 A19 1.95164 -0.00133 -0.00073 -0.00491 -0.00561 1.94603 A20 1.92991 0.00116 -0.00034 0.00956 0.00920 1.93911 A21 1.92991 0.00116 -0.00034 0.00956 0.00920 1.93911 A22 1.88327 -0.00003 0.00048 -0.00407 -0.00357 1.87971 A23 1.88327 -0.00003 0.00048 -0.00407 -0.00357 1.87971 A24 1.88354 -0.00097 0.00048 -0.00679 -0.00637 1.87717 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01968 0.00026 -0.00049 0.00842 0.00793 -1.01176 D3 1.01968 -0.00026 0.00049 -0.00842 -0.00793 1.01176 D4 -1.04256 -0.00014 -0.00008 -0.00192 -0.00202 -1.04458 D5 1.07935 0.00013 -0.00057 0.00650 0.00590 1.08525 D6 3.11872 -0.00040 0.00041 -0.01033 -0.00995 3.10877 D7 1.04256 0.00014 0.00008 0.00192 0.00202 1.04458 D8 -3.11872 0.00040 -0.00041 0.01033 0.00995 -3.10877 D9 -1.07935 -0.00013 0.00057 -0.00650 -0.00590 -1.08525 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01477 0.00009 -0.00057 0.00673 0.00616 -1.00861 D12 1.01477 -0.00009 0.00057 -0.00673 -0.00616 1.00861 D13 1.01477 -0.00009 0.00057 -0.00673 -0.00616 1.00861 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11206 -0.00017 0.00115 -0.01345 -0.01232 -1.12438 D16 -1.01477 0.00009 -0.00057 0.00673 0.00616 -1.00861 D17 1.11206 0.00017 -0.00115 0.01345 0.01232 1.12438 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04256 -0.00014 -0.00008 -0.00192 -0.00202 -1.04458 D21 1.04256 0.00014 0.00008 0.00192 0.00202 1.04458 D22 1.01968 -0.00026 0.00049 -0.00842 -0.00793 1.01176 D23 3.11872 -0.00040 0.00041 -0.01033 -0.00995 3.10877 D24 -1.07935 -0.00013 0.00057 -0.00650 -0.00590 -1.08525 D25 -1.01968 0.00026 -0.00049 0.00842 0.00793 -1.01176 D26 1.07935 0.00013 -0.00057 0.00650 0.00590 1.08525 D27 -3.11872 0.00040 -0.00041 0.01033 0.00995 -3.10877 Item Value Threshold Converged? Maximum Force 0.005995 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.028440 0.001800 NO RMS Displacement 0.007747 0.001200 NO Predicted change in Energy=-2.443724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018495 0.000000 -0.024922 2 6 0 0.014197 0.000000 1.508822 3 6 0 1.437729 0.000000 2.084512 4 6 0 1.470421 0.000000 3.618256 5 1 0 2.498629 0.000000 3.998160 6 1 0 0.964816 0.885162 4.024174 7 1 0 0.964816 -0.885162 4.024174 8 1 0 1.979554 -0.878755 1.706455 9 1 0 1.979554 0.878755 1.706455 10 1 0 -0.527628 0.878755 1.886878 11 1 0 -0.527628 -0.878755 1.886878 12 1 0 -1.046704 0.000000 -0.404827 13 1 0 0.487110 0.885162 -0.430841 14 1 0 0.487110 -0.885162 -0.430841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534092 0.000000 3 C 2.563260 1.535534 0.000000 4 C 3.935685 2.563260 1.534092 0.000000 5 H 4.745641 3.516989 2.188049 1.096147 0.000000 6 H 4.259764 2.830934 2.183907 1.097232 1.771094 7 H 4.259764 2.830934 2.183907 1.097232 1.771094 8 H 2.786051 2.161920 1.099414 2.164811 2.508697 9 H 2.786051 2.161920 1.099414 2.164811 2.508697 10 H 2.164811 1.099414 2.161920 2.786051 3.793146 11 H 2.164811 1.099414 2.161920 2.786051 3.793146 12 H 1.096147 2.188049 3.516989 4.745641 5.652935 13 H 1.097232 2.183907 2.830934 4.259764 4.944266 14 H 1.097232 2.183907 2.830934 4.259764 4.944266 6 7 8 9 10 6 H 0.000000 7 H 1.770324 0.000000 8 H 3.084302 2.530130 0.000000 9 H 2.530130 3.084302 1.757511 0.000000 10 H 2.606811 3.147511 3.067142 2.513666 0.000000 11 H 3.147511 2.606811 2.513666 3.067142 1.757511 12 H 4.944266 4.944266 3.793146 3.793146 2.508697 13 H 4.480553 4.817614 3.147511 2.606811 2.530130 14 H 4.817614 4.480553 2.606811 3.147511 3.084302 11 12 13 14 11 H 0.000000 12 H 2.508697 0.000000 13 H 3.084302 1.771094 0.000000 14 H 2.530130 1.771094 1.770324 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705471 1.837040 0.000000 2 6 0 -0.705471 0.302948 0.000000 3 6 0 0.705471 -0.302948 0.000000 4 6 0 0.705471 -1.837040 0.000000 5 1 0 1.725349 -2.238769 0.000000 6 1 0 0.191330 -2.232091 0.885162 7 1 0 0.191330 -2.232091 -0.885162 8 1 0 1.255229 0.063477 -0.878755 9 1 0 1.255229 0.063477 0.878755 10 1 0 -1.255229 -0.063477 0.878755 11 1 0 -1.255229 -0.063477 -0.878755 12 1 0 -1.725349 2.238769 0.000000 13 1 0 -0.191330 2.232091 0.885162 14 1 0 -0.191330 2.232091 -0.885162 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3743254 3.5916298 3.3739582 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0434385951 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 4.71D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/30614/Gau-6950.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000538 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=6650374. 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) = -158.458040403 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000052585 0.000000000 0.001020375 2 6 0.000729882 0.000000000 -0.000845905 3 6 -0.000729882 0.000000000 0.000845905 4 6 -0.000052585 0.000000000 -0.001020375 5 1 -0.000080402 0.000000000 -0.000048620 6 1 0.000018466 -0.000148881 0.000026196 7 1 0.000018466 0.000148881 0.000026196 8 1 0.000086043 0.000095567 -0.000072673 9 1 0.000086043 -0.000095567 -0.000072673 10 1 -0.000086043 -0.000095567 0.000072673 11 1 -0.000086043 0.000095567 0.000072673 12 1 0.000080402 0.000000000 0.000048620 13 1 -0.000018466 -0.000148881 -0.000026196 14 1 -0.000018466 0.000148881 -0.000026196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020375 RMS 0.000337432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018718 RMS 0.000209544 Search for a local minimum. Step number 3 out of a maximum of 74 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= -2.76D-04 DEPred=-2.44D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 8.4853D-01 1.7696D-01 Trust test= 1.13D+00 RLast= 5.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03359 0.03359 Eigenvalues --- 0.04365 0.04718 0.05367 0.05367 0.05420 Eigenvalues --- 0.05466 0.08387 0.08419 0.12257 0.12257 Eigenvalues --- 0.14466 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16507 0.21903 0.22171 0.28519 0.28519 Eigenvalues --- 0.30560 0.34580 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34864 Eigenvalues --- 0.35137 RFO step: Lambda=-3.15753532D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.14652. Iteration 1 RMS(Cart)= 0.00130048 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000245 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89901 -0.00102 -0.00291 -0.00115 -0.00406 2.89496 R2 2.07142 -0.00009 0.00003 -0.00018 -0.00015 2.07127 R3 2.07347 -0.00012 0.00049 -0.00073 -0.00024 2.07323 R4 2.07347 -0.00012 0.00049 -0.00073 -0.00024 2.07323 R5 2.90174 -0.00072 -0.00209 -0.00080 -0.00289 2.89885 R6 2.07759 -0.00001 0.00064 -0.00047 0.00017 2.07776 R7 2.07759 -0.00001 0.00064 -0.00047 0.00017 2.07776 R8 2.89901 -0.00102 -0.00291 -0.00115 -0.00406 2.89496 R9 2.07759 -0.00001 0.00064 -0.00047 0.00017 2.07776 R10 2.07759 -0.00001 0.00064 -0.00047 0.00017 2.07776 R11 2.07142 -0.00009 0.00003 -0.00018 -0.00015 2.07127 R12 2.07347 -0.00012 0.00049 -0.00073 -0.00024 2.07323 R13 2.07347 -0.00012 0.00049 -0.00073 -0.00024 2.07323 A1 1.94603 -0.00005 -0.00082 0.00111 0.00029 1.94632 A2 1.93911 0.00009 0.00135 -0.00050 0.00085 1.93996 A3 1.93911 0.00009 0.00135 -0.00050 0.00085 1.93996 A4 1.87971 -0.00001 -0.00052 0.00017 -0.00035 1.87936 A5 1.87971 -0.00001 -0.00052 0.00017 -0.00035 1.87936 A6 1.87717 -0.00011 -0.00093 -0.00047 -0.00142 1.87575 A7 1.97641 -0.00009 -0.00003 0.00076 0.00073 1.97714 A8 1.91059 0.00005 0.00030 0.00018 0.00047 1.91106 A9 1.91059 0.00005 0.00030 0.00018 0.00047 1.91106 A10 1.90494 0.00004 0.00075 -0.00057 0.00019 1.90513 A11 1.90494 0.00004 0.00075 -0.00057 0.00019 1.90513 A12 1.85224 -0.00009 -0.00221 -0.00004 -0.00225 1.84999 A13 1.97641 -0.00009 -0.00003 0.00076 0.00073 1.97714 A14 1.90494 0.00004 0.00075 -0.00057 0.00019 1.90513 A15 1.90494 0.00004 0.00075 -0.00057 0.00019 1.90513 A16 1.91059 0.00005 0.00030 0.00018 0.00047 1.91106 A17 1.91059 0.00005 0.00030 0.00018 0.00047 1.91106 A18 1.85224 -0.00009 -0.00221 -0.00004 -0.00225 1.84999 A19 1.94603 -0.00005 -0.00082 0.00111 0.00029 1.94632 A20 1.93911 0.00009 0.00135 -0.00050 0.00085 1.93996 A21 1.93911 0.00009 0.00135 -0.00050 0.00085 1.93996 A22 1.87971 -0.00001 -0.00052 0.00017 -0.00035 1.87936 A23 1.87971 -0.00001 -0.00052 0.00017 -0.00035 1.87936 A24 1.87717 -0.00011 -0.00093 -0.00047 -0.00142 1.87575 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01176 0.00003 0.00116 -0.00008 0.00108 -1.01068 D3 1.01176 -0.00003 -0.00116 0.00008 -0.00108 1.01068 D4 -1.04458 0.00001 -0.00030 0.00063 0.00033 -1.04425 D5 1.08525 0.00004 0.00086 0.00055 0.00141 1.08667 D6 3.10877 -0.00001 -0.00146 0.00071 -0.00075 3.10802 D7 1.04458 -0.00001 0.00030 -0.00063 -0.00033 1.04425 D8 -3.10877 0.00001 0.00146 -0.00071 0.00075 -3.10802 D9 -1.08525 -0.00004 -0.00086 -0.00055 -0.00141 -1.08667 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00861 0.00003 0.00090 0.00033 0.00124 -1.00737 D12 1.00861 -0.00003 -0.00090 -0.00033 -0.00124 1.00737 D13 1.00861 -0.00003 -0.00090 -0.00033 -0.00124 1.00737 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12438 -0.00007 -0.00180 -0.00067 -0.00247 -1.12685 D16 -1.00861 0.00003 0.00090 0.00033 0.00124 -1.00737 D17 1.12438 0.00007 0.00180 0.00067 0.00247 1.12685 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04458 0.00001 -0.00030 0.00063 0.00033 -1.04425 D21 1.04458 -0.00001 0.00030 -0.00063 -0.00033 1.04425 D22 1.01176 -0.00003 -0.00116 0.00008 -0.00108 1.01068 D23 3.10877 -0.00001 -0.00146 0.00071 -0.00075 3.10802 D24 -1.08525 -0.00004 -0.00086 -0.00055 -0.00141 -1.08667 D25 -1.01176 0.00003 0.00116 -0.00008 0.00108 -1.01068 D26 1.08525 0.00004 0.00086 0.00055 0.00141 1.08667 D27 -3.10877 0.00001 0.00146 -0.00071 0.00075 -3.10802 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.003816 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-6.296827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017786 0.000000 -0.022903 2 6 0 0.015075 0.000000 1.508689 3 6 0 1.436851 0.000000 2.084644 4 6 0 1.469712 0.000000 3.616236 5 1 0 2.497788 0.000000 3.996268 6 1 0 0.964117 0.884599 4.023047 7 1 0 0.964117 -0.884599 4.023047 8 1 0 1.979515 -0.878084 1.705975 9 1 0 1.979515 0.878084 1.705975 10 1 0 -0.527590 0.878084 1.887359 11 1 0 -0.527590 -0.878084 1.887359 12 1 0 -1.045862 0.000000 -0.402934 13 1 0 0.487809 0.884599 -0.429714 14 1 0 0.487809 -0.884599 -0.429714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.560805 1.534005 0.000000 4 C 3.931410 2.560805 1.531945 0.000000 5 H 4.741502 3.514528 2.186296 1.096068 0.000000 6 H 4.256332 2.829345 2.182522 1.097104 1.770701 7 H 4.256332 2.829345 2.182522 1.097104 1.770701 8 H 2.783750 2.160782 1.099503 2.163338 2.507006 9 H 2.783750 2.160782 1.099503 2.163338 2.507006 10 H 2.163338 1.099503 2.160782 2.783750 3.790968 11 H 2.163338 1.099503 2.160782 2.783750 3.790968 12 H 1.096068 2.186296 3.514528 4.741502 5.648932 13 H 1.097104 2.182522 2.829345 4.256332 4.940834 14 H 1.097104 2.182522 2.829345 4.256332 4.940834 6 7 8 9 10 6 H 0.000000 7 H 1.769199 0.000000 8 H 3.083328 2.529803 0.000000 9 H 2.529803 3.083328 1.756167 0.000000 10 H 2.605071 3.145378 3.066366 2.513658 0.000000 11 H 3.145378 2.605071 2.513658 3.066366 1.756167 12 H 4.940834 4.940834 3.790968 3.790968 2.507006 13 H 4.478164 4.814978 3.145378 2.605071 2.529803 14 H 4.814978 4.478164 2.605071 3.145378 3.083328 11 12 13 14 11 H 0.000000 12 H 2.507006 0.000000 13 H 3.083328 1.770701 0.000000 14 H 2.529803 1.770701 1.769199 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704547 1.835105 0.000000 2 6 0 -0.704547 0.303160 0.000000 3 6 0 0.704547 -0.303160 0.000000 4 6 0 0.704547 -1.835105 0.000000 5 1 0 1.724235 -2.237101 0.000000 6 1 0 0.190342 -2.230977 0.884599 7 1 0 0.190342 -2.230977 -0.884599 8 1 0 1.255209 0.063782 -0.878084 9 1 0 1.255209 0.063782 0.878084 10 1 0 -1.255209 -0.063782 0.878084 11 1 0 -1.255209 -0.063782 -0.878084 12 1 0 -1.724235 2.237101 0.000000 13 1 0 -0.190342 2.230977 0.884599 14 1 0 -0.190342 2.230977 -0.884599 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4052019 3.5983653 3.3801496 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1392261989 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 4.69D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/30614/Gau-6950.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=6650374. 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. SCF Done: E(RB3LYP) = -158.458046479 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003080 0.000000000 -0.000018850 2 6 -0.000070810 0.000000000 -0.000020466 3 6 0.000070810 0.000000000 0.000020466 4 6 0.000003080 0.000000000 0.000018850 5 1 -0.000019787 0.000000000 -0.000005328 6 1 -0.000001658 0.000004235 0.000009703 7 1 -0.000001658 -0.000004235 0.000009703 8 1 0.000010774 0.000003255 -0.000019034 9 1 0.000010774 -0.000003255 -0.000019034 10 1 -0.000010774 -0.000003255 0.000019034 11 1 -0.000010774 0.000003255 0.000019034 12 1 0.000019787 0.000000000 0.000005328 13 1 0.000001658 0.000004235 -0.000009703 14 1 0.000001658 -0.000004235 -0.000009703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070810 RMS 0.000018804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073433 RMS 0.000014025 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.08D-06 DEPred=-6.30D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 9.75D-03 DXNew= 8.4853D-01 2.9261D-02 Trust test= 9.65D-01 RLast= 9.75D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03351 0.03351 Eigenvalues --- 0.04315 0.04713 0.05360 0.05360 0.05413 Eigenvalues --- 0.05462 0.08399 0.08413 0.12266 0.12266 Eigenvalues --- 0.14378 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16531 0.21899 0.22818 0.28453 0.28519 Eigenvalues --- 0.31243 0.34669 0.34788 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.55899594D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97753 0.02247 Iteration 1 RMS(Cart)= 0.00009148 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.17D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.00003 0.00009 0.00001 0.00010 2.89506 R2 2.07127 -0.00002 0.00000 -0.00006 -0.00006 2.07121 R3 2.07323 0.00001 0.00001 0.00001 0.00002 2.07325 R4 2.07323 0.00001 0.00001 0.00001 0.00002 2.07325 R5 2.89885 0.00007 0.00006 0.00018 0.00024 2.89909 R6 2.07776 0.00001 0.00000 0.00003 0.00002 2.07778 R7 2.07776 0.00001 0.00000 0.00003 0.00002 2.07778 R8 2.89496 0.00003 0.00009 0.00001 0.00010 2.89506 R9 2.07776 0.00001 0.00000 0.00003 0.00002 2.07778 R10 2.07776 0.00001 0.00000 0.00003 0.00002 2.07778 R11 2.07127 -0.00002 0.00000 -0.00006 -0.00006 2.07121 R12 2.07323 0.00001 0.00001 0.00001 0.00002 2.07325 R13 2.07323 0.00001 0.00001 0.00001 0.00002 2.07325 A1 1.94632 0.00000 -0.00001 -0.00002 -0.00003 1.94629 A2 1.93996 0.00001 -0.00002 0.00008 0.00006 1.94002 A3 1.93996 0.00001 -0.00002 0.00008 0.00006 1.94002 A4 1.87936 0.00000 0.00001 -0.00004 -0.00003 1.87933 A5 1.87936 0.00000 0.00001 -0.00004 -0.00003 1.87933 A6 1.87575 -0.00001 0.00003 -0.00006 -0.00003 1.87573 A7 1.97714 -0.00003 -0.00002 -0.00008 -0.00010 1.97704 A8 1.91106 0.00002 -0.00001 0.00014 0.00013 1.91119 A9 1.91106 0.00002 -0.00001 0.00014 0.00013 1.91119 A10 1.90513 0.00000 0.00000 0.00000 0.00000 1.90512 A11 1.90513 0.00000 0.00000 0.00000 0.00000 1.90512 A12 1.84999 -0.00001 0.00005 -0.00021 -0.00016 1.84983 A13 1.97714 -0.00003 -0.00002 -0.00008 -0.00010 1.97704 A14 1.90513 0.00000 0.00000 0.00000 0.00000 1.90512 A15 1.90513 0.00000 0.00000 0.00000 0.00000 1.90512 A16 1.91106 0.00002 -0.00001 0.00014 0.00013 1.91119 A17 1.91106 0.00002 -0.00001 0.00014 0.00013 1.91119 A18 1.84999 -0.00001 0.00005 -0.00021 -0.00016 1.84983 A19 1.94632 0.00000 -0.00001 -0.00002 -0.00003 1.94629 A20 1.93996 0.00001 -0.00002 0.00008 0.00006 1.94002 A21 1.93996 0.00001 -0.00002 0.00008 0.00006 1.94002 A22 1.87936 0.00000 0.00001 -0.00004 -0.00003 1.87933 A23 1.87936 0.00000 0.00001 -0.00004 -0.00003 1.87933 A24 1.87575 -0.00001 0.00003 -0.00006 -0.00003 1.87573 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01068 0.00000 -0.00002 0.00005 0.00002 -1.01065 D3 1.01068 0.00000 0.00002 -0.00005 -0.00002 1.01065 D4 -1.04425 0.00000 -0.00001 -0.00002 -0.00002 -1.04427 D5 1.08667 0.00000 -0.00003 0.00003 0.00000 1.08667 D6 3.10802 0.00000 0.00002 -0.00006 -0.00005 3.10797 D7 1.04425 0.00000 0.00001 0.00002 0.00002 1.04427 D8 -3.10802 0.00000 -0.00002 0.00006 0.00005 -3.10797 D9 -1.08667 0.00000 0.00003 -0.00003 0.00000 -1.08667 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00737 0.00001 -0.00003 0.00013 0.00010 -1.00727 D12 1.00737 -0.00001 0.00003 -0.00013 -0.00010 1.00727 D13 1.00737 -0.00001 0.00003 -0.00013 -0.00010 1.00727 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12685 -0.00001 0.00006 -0.00025 -0.00020 -1.12705 D16 -1.00737 0.00001 -0.00003 0.00013 0.00010 -1.00727 D17 1.12685 0.00001 -0.00006 0.00025 0.00020 1.12705 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04425 0.00000 -0.00001 -0.00002 -0.00002 -1.04427 D21 1.04425 0.00000 0.00001 0.00002 0.00002 1.04427 D22 1.01068 0.00000 0.00002 -0.00005 -0.00002 1.01065 D23 3.10802 0.00000 0.00002 -0.00006 -0.00005 3.10797 D24 -1.08667 0.00000 0.00003 -0.00003 0.00000 -1.08667 D25 -1.01068 0.00000 -0.00002 0.00005 0.00002 -1.01065 D26 1.08667 0.00000 -0.00003 0.00003 0.00000 1.08667 D27 -3.10802 0.00000 -0.00002 0.00006 0.00005 -3.10797 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.790880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5161 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1514 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1514 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6795 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6795 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4727 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2818 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4956 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4956 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1558 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1558 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9968 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2818 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1558 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1558 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4956 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4956 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9968 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5161 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1514 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1514 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6795 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6795 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4727 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -57.9074 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9074 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.8312 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.2614 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0763 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.8312 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.0763 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.2614 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.7181 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.7181 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7181 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.5638 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.7181 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.5638 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.8312 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.8312 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.9074 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0763 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.2614 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -57.9074 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.2614 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.0763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017786 0.000000 -0.022903 2 6 0 0.015075 0.000000 1.508689 3 6 0 1.436851 0.000000 2.084644 4 6 0 1.469712 0.000000 3.616236 5 1 0 2.497788 0.000000 3.996268 6 1 0 0.964117 0.884599 4.023047 7 1 0 0.964117 -0.884599 4.023047 8 1 0 1.979515 -0.878084 1.705975 9 1 0 1.979515 0.878084 1.705975 10 1 0 -0.527590 0.878084 1.887359 11 1 0 -0.527590 -0.878084 1.887359 12 1 0 -1.045862 0.000000 -0.402934 13 1 0 0.487809 0.884599 -0.429714 14 1 0 0.487809 -0.884599 -0.429714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.560805 1.534005 0.000000 4 C 3.931410 2.560805 1.531945 0.000000 5 H 4.741502 3.514528 2.186296 1.096068 0.000000 6 H 4.256332 2.829345 2.182522 1.097104 1.770701 7 H 4.256332 2.829345 2.182522 1.097104 1.770701 8 H 2.783750 2.160782 1.099503 2.163338 2.507006 9 H 2.783750 2.160782 1.099503 2.163338 2.507006 10 H 2.163338 1.099503 2.160782 2.783750 3.790968 11 H 2.163338 1.099503 2.160782 2.783750 3.790968 12 H 1.096068 2.186296 3.514528 4.741502 5.648932 13 H 1.097104 2.182522 2.829345 4.256332 4.940834 14 H 1.097104 2.182522 2.829345 4.256332 4.940834 6 7 8 9 10 6 H 0.000000 7 H 1.769199 0.000000 8 H 3.083328 2.529803 0.000000 9 H 2.529803 3.083328 1.756167 0.000000 10 H 2.605071 3.145378 3.066366 2.513658 0.000000 11 H 3.145378 2.605071 2.513658 3.066366 1.756167 12 H 4.940834 4.940834 3.790968 3.790968 2.507006 13 H 4.478164 4.814978 3.145378 2.605071 2.529803 14 H 4.814978 4.478164 2.605071 3.145378 3.083328 11 12 13 14 11 H 0.000000 12 H 2.507006 0.000000 13 H 3.083328 1.770701 0.000000 14 H 2.529803 1.770701 1.769199 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704547 1.835105 0.000000 2 6 0 -0.704547 0.303160 0.000000 3 6 0 0.704547 -0.303160 0.000000 4 6 0 0.704547 -1.835105 0.000000 5 1 0 1.724235 -2.237101 0.000000 6 1 0 0.190342 -2.230977 0.884599 7 1 0 0.190342 -2.230977 -0.884599 8 1 0 1.255209 0.063782 -0.878084 9 1 0 1.255209 0.063782 0.878084 10 1 0 -1.255209 -0.063782 0.878084 11 1 0 -1.255209 -0.063782 -0.878084 12 1 0 -1.724235 2.237101 0.000000 13 1 0 -0.190342 2.230977 0.884599 14 1 0 -0.190342 2.230977 -0.884599 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4052019 3.5983653 3.3801496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17600 -10.17579 -10.17002 -10.17002 -0.78714 Alpha occ. eigenvalues -- -0.71806 -0.62571 -0.57149 -0.46278 -0.42080 Alpha occ. eigenvalues -- -0.41330 -0.40627 -0.36433 -0.34689 -0.32860 Alpha occ. eigenvalues -- -0.31921 -0.31759 Alpha virt. eigenvalues -- 0.09489 0.12076 0.13575 0.14572 0.17084 Alpha virt. eigenvalues -- 0.18381 0.18479 0.18753 0.19851 0.19886 Alpha virt. eigenvalues -- 0.24697 0.25699 0.26281 0.49741 0.50478 Alpha virt. eigenvalues -- 0.55521 0.55630 0.55684 0.62254 0.65391 Alpha virt. eigenvalues -- 0.65402 0.69734 0.76369 0.79334 0.85954 Alpha virt. eigenvalues -- 0.86085 0.89345 0.90578 0.91410 0.92350 Alpha virt. eigenvalues -- 0.92648 0.95345 0.96642 0.98930 1.01802 Alpha virt. eigenvalues -- 1.02420 1.36304 1.43470 1.44626 1.46677 Alpha virt. eigenvalues -- 1.62456 1.66950 1.84378 1.88123 1.90259 Alpha virt. eigenvalues -- 1.96131 1.96215 2.01275 2.06585 2.15888 Alpha virt. eigenvalues -- 2.25802 2.25929 2.29543 2.38760 2.40059 Alpha virt. eigenvalues -- 2.40220 2.54806 2.67611 2.74438 4.12722 Alpha virt. eigenvalues -- 4.23905 4.36146 4.50924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061310 0.375133 -0.043176 0.004041 -0.000154 0.000034 2 C 0.375133 4.942527 0.396388 -0.043176 0.004234 -0.004587 3 C -0.043176 0.396388 4.942527 0.375133 -0.027472 -0.034853 4 C 0.004041 -0.043176 0.375133 5.061310 0.371847 0.377548 5 H -0.000154 0.004234 -0.027472 0.371847 0.578869 -0.031424 6 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 0.580028 7 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 -0.032950 8 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 0.005288 9 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 -0.004517 10 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 0.004986 11 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 -0.000411 12 H 0.371847 -0.027472 0.004234 -0.000154 0.000002 0.000001 13 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000001 14 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000007 7 8 9 10 11 12 1 C 0.000034 -0.002989 -0.002989 -0.038459 -0.038459 0.371847 2 C -0.004587 -0.041249 -0.041249 0.376817 0.376817 -0.027472 3 C -0.034853 0.376817 0.376817 -0.041249 -0.041249 0.004234 4 C 0.377548 -0.038459 -0.038459 -0.002989 -0.002989 -0.000154 5 H -0.031424 -0.002755 -0.002755 -0.000039 -0.000039 0.000002 6 H -0.032950 0.005288 -0.004517 0.004986 -0.000411 0.000001 7 H 0.580028 -0.004517 0.005288 -0.000411 0.004986 0.000001 8 H -0.004517 0.614174 -0.040473 0.006058 -0.005606 -0.000039 9 H 0.005288 -0.040473 0.614174 -0.005606 0.006058 -0.000039 10 H -0.000411 0.006058 -0.005606 0.614174 -0.040473 -0.002755 11 H 0.004986 -0.005606 0.006058 -0.040473 0.614174 -0.002755 12 H 0.000001 -0.000039 -0.000039 -0.002755 -0.002755 0.578869 13 H 0.000007 -0.000411 0.004986 -0.004517 0.005288 -0.031424 14 H 0.000001 0.004986 -0.000411 0.005288 -0.004517 -0.031424 13 14 1 C 0.377548 0.377548 2 C -0.034853 -0.034853 3 C -0.004587 -0.004587 4 C 0.000034 0.000034 5 H 0.000001 0.000001 6 H 0.000001 0.000007 7 H 0.000007 0.000001 8 H -0.000411 0.004986 9 H 0.004986 -0.000411 10 H -0.004517 0.005288 11 H 0.005288 -0.004517 12 H -0.031424 -0.031424 13 H 0.580028 -0.032950 14 H -0.032950 0.580028 Mulliken charges: 1 1 C -0.441268 2 C -0.239889 3 C -0.239889 4 C -0.441268 5 H 0.141107 6 H 0.140850 7 H 0.140850 8 H 0.129175 9 H 0.129175 10 H 0.129175 11 H 0.129175 12 H 0.141107 13 H 0.140850 14 H 0.140850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018462 2 C 0.018462 3 C 0.018462 4 C -0.018462 Electronic spatial extent (au): = 427.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1399 YY= -28.8781 ZZ= -27.7480 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1154 YY= -0.6227 ZZ= 0.5074 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5648 YYYY= -395.3173 ZZZZ= -56.3222 XXXY= 64.0294 XXXZ= 0.0000 YYYX= 69.1162 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.0542 XXZZ= -34.0244 YYZZ= -71.9092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.4479 N-N= 1.301392261989D+02 E-N=-6.256392945317D+02 KE= 1.567995659389D+02 Symmetry AG KE= 7.595099398195D+01 Symmetry BG KE= 4.003485175574D+00 Symmetry AU KE= 3.825226560356D+00 Symmetry BU KE= 7.301986022104D+01 B after Tr= -0.004040 0.000000 0.001635 Rot= 1.000000 0.000000 -0.000595 0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53194476 B2=1.53400485 B3=1.53194476 B4=1.09606754 B5=1.09710426 B6=1.09710426 B7=1.09950264 B8=1.09950264 B9=1.09950264 B10=1.09950264 B11=1.09606754 B12=1.09710426 B13=1.09710426 A1=113.28175693 A2=113.28175693 A3=111.51609144 A4=111.15140658 A5=111.15140658 A6=109.15578116 A7=109.15578116 A8=109.49558843 A9=109.49558843 A10=111.51609144 A11=111.15140658 A12=111.15140658 D1=180. D2=180. D3=-59.83115774 D4=59.83115774 D5=-57.71809164 D6=57.71809164 D7=122.09257598 D8=-122.09257598 D9=180. D10=-59.83115774 D11=59.83115774 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C4H10\BESSELMAN\12-Oct-2016 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10 anti butane\\0 ,1\C,-0.0156482203,0.,-0.023768286\C,0.0172127312,0.,1.5078239873\C,1. 4389886985,0.,2.0837788205\C,1.4718496501,0.,3.6153710939\H,2.49992568 79,0.,3.995402302\H,0.9662543366,0.8845992741,4.0221821713\H,0.9662543 366,-0.8845992741,4.0221821713\H,1.9816532108,-0.8780836327,1.70510955 97\H,1.9816532108,0.8780836327,1.7051095597\H,-0.5254517811,0.87808363 27,1.8864932481\H,-0.5254517811,-0.8780836327,1.8864932481\H,-1.043724 2582,0.,-0.4037994941\H,0.4899470931,0.8845992741,-0.4305793634\H,0.48 99470931,-0.8845992741,-0.4305793634\\Version=EM64L-G09RevD.01\State=1 -AG\HF=-158.4580465\RMSD=7.697e-09\RMSF=1.880e-05\Dipole=0.,0.,0.\Quad rupole=0.0841184,0.377204,-0.4613224,0.,-0.0448121,0.\PG=C02H [SGH(C4H 2),X(H8)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 20:49:13 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/30614/Gau-6950.chk" ----------------- C4H10 anti butane ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0177859732,0.,-0.0229030233 C,0,0.0150749784,0.,1.5086892501 C,0,1.4368509457,0.,2.0846440832 C,0,1.4697118972,0.,3.6162363566 H,0,2.4977879351,0.,3.9962675647 H,0,0.9641165838,0.8845992741,4.023047434 H,0,0.9641165838,-0.8845992741,4.023047434 H,0,1.9795154579,-0.8780836327,1.7059748225 H,0,1.9795154579,0.8780836327,1.7059748225 H,0,-0.5275895339,0.8780836327,1.8873585109 H,0,-0.5275895339,-0.8780836327,1.8873585109 H,0,-1.045862011,0.,-0.4029342314 H,0,0.4878093402,0.8845992741,-0.4297141007 H,0,0.4878093402,-0.8845992741,-0.4297141007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.534 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5319 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.5161 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1514 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.1514 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.6795 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.6795 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.4727 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2818 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.4956 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.4956 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.1558 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.1558 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.9968 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.2818 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1558 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.1558 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.4956 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.4956 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.9968 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5161 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.1514 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1514 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6795 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6795 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.4727 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -57.9074 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 57.9074 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -59.8312 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 62.2614 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.0763 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.8312 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -178.0763 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -62.2614 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -57.7181 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.7181 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 57.7181 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -180.0 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -64.5638 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -57.7181 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 64.5638 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -59.8312 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 59.8312 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 57.9074 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 178.0763 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.2614 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -57.9074 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 62.2614 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -178.0763 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017786 0.000000 -0.022903 2 6 0 0.015075 0.000000 1.508689 3 6 0 1.436851 0.000000 2.084644 4 6 0 1.469712 0.000000 3.616236 5 1 0 2.497788 0.000000 3.996268 6 1 0 0.964117 0.884599 4.023047 7 1 0 0.964117 -0.884599 4.023047 8 1 0 1.979515 -0.878084 1.705975 9 1 0 1.979515 0.878084 1.705975 10 1 0 -0.527590 0.878084 1.887359 11 1 0 -0.527590 -0.878084 1.887359 12 1 0 -1.045862 0.000000 -0.402934 13 1 0 0.487809 0.884599 -0.429714 14 1 0 0.487809 -0.884599 -0.429714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.560805 1.534005 0.000000 4 C 3.931410 2.560805 1.531945 0.000000 5 H 4.741502 3.514528 2.186296 1.096068 0.000000 6 H 4.256332 2.829345 2.182522 1.097104 1.770701 7 H 4.256332 2.829345 2.182522 1.097104 1.770701 8 H 2.783750 2.160782 1.099503 2.163338 2.507006 9 H 2.783750 2.160782 1.099503 2.163338 2.507006 10 H 2.163338 1.099503 2.160782 2.783750 3.790968 11 H 2.163338 1.099503 2.160782 2.783750 3.790968 12 H 1.096068 2.186296 3.514528 4.741502 5.648932 13 H 1.097104 2.182522 2.829345 4.256332 4.940834 14 H 1.097104 2.182522 2.829345 4.256332 4.940834 6 7 8 9 10 6 H 0.000000 7 H 1.769199 0.000000 8 H 3.083328 2.529803 0.000000 9 H 2.529803 3.083328 1.756167 0.000000 10 H 2.605071 3.145378 3.066366 2.513658 0.000000 11 H 3.145378 2.605071 2.513658 3.066366 1.756167 12 H 4.940834 4.940834 3.790968 3.790968 2.507006 13 H 4.478164 4.814978 3.145378 2.605071 2.529803 14 H 4.814978 4.478164 2.605071 3.145378 3.083328 11 12 13 14 11 H 0.000000 12 H 2.507006 0.000000 13 H 3.083328 1.770701 0.000000 14 H 2.529803 1.770701 1.769199 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704547 1.835105 0.000000 2 6 0 -0.704547 0.303160 0.000000 3 6 0 0.704547 -0.303160 0.000000 4 6 0 0.704547 -1.835105 0.000000 5 1 0 1.724235 -2.237101 0.000000 6 1 0 0.190342 -2.230977 0.884599 7 1 0 0.190342 -2.230977 -0.884599 8 1 0 1.255209 0.063782 -0.878084 9 1 0 1.255209 0.063782 0.878084 10 1 0 -1.255209 -0.063782 0.878084 11 1 0 -1.255209 -0.063782 -0.878084 12 1 0 -1.724235 2.237101 0.000000 13 1 0 -0.190342 2.230977 0.884599 14 1 0 -0.190342 2.230977 -0.884599 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4052019 3.5983653 3.3801496 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1392261989 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 4.69D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/30614/Gau-6950.chk" 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 (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=6650374. 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. SCF Done: E(RB3LYP) = -158.458046479 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6615232. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.95D-15 5.56D-09 XBig12= 2.50D+01 2.10D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.95D-15 5.56D-09 XBig12= 8.81D-01 2.46D-01. 18 vectors produced by pass 2 Test12= 5.95D-15 5.56D-09 XBig12= 8.71D-03 1.87D-02. 18 vectors produced by pass 3 Test12= 5.95D-15 5.56D-09 XBig12= 8.97D-05 1.82D-03. 18 vectors produced by pass 4 Test12= 5.95D-15 5.56D-09 XBig12= 1.75D-07 5.88D-05. 15 vectors produced by pass 5 Test12= 5.95D-15 5.56D-09 XBig12= 1.82D-10 2.03D-06. 4 vectors produced by pass 6 Test12= 5.95D-15 5.56D-09 XBig12= 1.56D-13 6.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 109 with 18 vectors. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17600 -10.17579 -10.17002 -10.17002 -0.78714 Alpha occ. eigenvalues -- -0.71806 -0.62571 -0.57149 -0.46278 -0.42080 Alpha occ. eigenvalues -- -0.41330 -0.40627 -0.36433 -0.34689 -0.32860 Alpha occ. eigenvalues -- -0.31921 -0.31759 Alpha virt. eigenvalues -- 0.09489 0.12076 0.13575 0.14572 0.17084 Alpha virt. eigenvalues -- 0.18381 0.18479 0.18753 0.19851 0.19886 Alpha virt. eigenvalues -- 0.24697 0.25699 0.26281 0.49741 0.50478 Alpha virt. eigenvalues -- 0.55521 0.55630 0.55684 0.62254 0.65391 Alpha virt. eigenvalues -- 0.65402 0.69734 0.76369 0.79334 0.85954 Alpha virt. eigenvalues -- 0.86085 0.89345 0.90578 0.91410 0.92350 Alpha virt. eigenvalues -- 0.92648 0.95345 0.96642 0.98930 1.01802 Alpha virt. eigenvalues -- 1.02420 1.36304 1.43470 1.44626 1.46677 Alpha virt. eigenvalues -- 1.62456 1.66950 1.84378 1.88123 1.90259 Alpha virt. eigenvalues -- 1.96131 1.96215 2.01275 2.06585 2.15888 Alpha virt. eigenvalues -- 2.25802 2.25929 2.29543 2.38760 2.40059 Alpha virt. eigenvalues -- 2.40220 2.54806 2.67611 2.74438 4.12722 Alpha virt. eigenvalues -- 4.23905 4.36146 4.50924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061310 0.375133 -0.043176 0.004041 -0.000154 0.000034 2 C 0.375133 4.942527 0.396388 -0.043176 0.004234 -0.004587 3 C -0.043176 0.396388 4.942527 0.375133 -0.027472 -0.034853 4 C 0.004041 -0.043176 0.375133 5.061310 0.371847 0.377548 5 H -0.000154 0.004234 -0.027472 0.371847 0.578869 -0.031424 6 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 0.580028 7 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 -0.032950 8 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 0.005288 9 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 -0.004517 10 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 0.004986 11 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 -0.000411 12 H 0.371847 -0.027472 0.004234 -0.000154 0.000002 0.000001 13 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000001 14 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000007 7 8 9 10 11 12 1 C 0.000034 -0.002989 -0.002989 -0.038459 -0.038459 0.371847 2 C -0.004587 -0.041249 -0.041249 0.376817 0.376817 -0.027472 3 C -0.034853 0.376817 0.376817 -0.041249 -0.041249 0.004234 4 C 0.377548 -0.038459 -0.038459 -0.002989 -0.002989 -0.000154 5 H -0.031424 -0.002755 -0.002755 -0.000039 -0.000039 0.000002 6 H -0.032950 0.005288 -0.004517 0.004986 -0.000411 0.000001 7 H 0.580028 -0.004517 0.005288 -0.000411 0.004986 0.000001 8 H -0.004517 0.614174 -0.040473 0.006058 -0.005606 -0.000039 9 H 0.005288 -0.040473 0.614174 -0.005606 0.006058 -0.000039 10 H -0.000411 0.006058 -0.005606 0.614174 -0.040473 -0.002755 11 H 0.004986 -0.005606 0.006058 -0.040473 0.614174 -0.002755 12 H 0.000001 -0.000039 -0.000039 -0.002755 -0.002755 0.578869 13 H 0.000007 -0.000411 0.004986 -0.004517 0.005288 -0.031424 14 H 0.000001 0.004986 -0.000411 0.005288 -0.004517 -0.031424 13 14 1 C 0.377548 0.377548 2 C -0.034853 -0.034853 3 C -0.004587 -0.004587 4 C 0.000034 0.000034 5 H 0.000001 0.000001 6 H 0.000001 0.000007 7 H 0.000007 0.000001 8 H -0.000411 0.004986 9 H 0.004986 -0.000411 10 H -0.004517 0.005288 11 H 0.005288 -0.004517 12 H -0.031424 -0.031424 13 H 0.580028 -0.032950 14 H -0.032950 0.580028 Mulliken charges: 1 1 C -0.441268 2 C -0.239889 3 C -0.239889 4 C -0.441268 5 H 0.141107 6 H 0.140850 7 H 0.140850 8 H 0.129175 9 H 0.129175 10 H 0.129175 11 H 0.129175 12 H 0.141107 13 H 0.140850 14 H 0.140850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018462 2 C 0.018462 3 C 0.018462 4 C -0.018462 APT charges: 1 1 C 0.092763 2 C 0.133526 3 C 0.133526 4 C 0.092763 5 H -0.041266 6 H -0.032225 7 H -0.032225 8 H -0.060287 9 H -0.060287 10 H -0.060287 11 H -0.060287 12 H -0.041266 13 H -0.032225 14 H -0.032225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012953 2 C 0.012953 3 C 0.012953 4 C -0.012953 Electronic spatial extent (au): = 427.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1399 YY= -28.8781 ZZ= -27.7480 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1154 YY= -0.6227 ZZ= 0.5074 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5648 YYYY= -395.3173 ZZZZ= -56.3222 XXXY= 64.0294 XXXZ= 0.0000 YYYX= 69.1162 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.0542 XXZZ= -34.0244 YYZZ= -71.9092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.4479 N-N= 1.301392261989D+02 E-N=-6.256392956876D+02 KE= 1.567995662538D+02 Symmetry AG KE= 7.595099410484D+01 Symmetry BG KE= 4.003485215963D+00 Symmetry AU KE= 3.825226600764D+00 Symmetry BU KE= 7.301986033221D+01 Exact polarizability: 43.266 -3.163 48.194 0.000 0.000 40.816 Approx polarizability: 56.767 -0.077 55.682 0.000 0.000 57.476 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.6759 -0.0005 0.0001 0.0003 8.9135 18.7568 Low frequencies --- 118.8344 226.9618 256.8126 Diagonal vibrational polarizability: 0.6050331 0.3960985 0.7782635 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU BU Frequencies -- 118.8344 226.9618 256.8126 Red. masses -- 1.9456 1.0519 2.2473 Frc consts -- 0.0162 0.0319 0.0873 IR Inten -- 0.0060 0.0015 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.03 -0.15 0.00 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 -0.03 0.18 0.01 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.03 0.18 0.01 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.03 -0.15 0.00 0.00 5 1 0.00 0.00 0.07 0.00 0.00 0.45 -0.26 -0.28 0.00 6 1 0.13 0.18 0.30 -0.35 0.05 -0.15 -0.27 0.15 0.00 7 1 -0.13 -0.18 0.30 0.35 -0.05 -0.15 -0.27 0.15 0.00 8 1 -0.06 -0.15 -0.25 0.02 -0.03 -0.03 0.22 -0.07 -0.01 9 1 0.06 0.15 -0.25 -0.02 0.03 -0.03 0.22 -0.07 0.01 10 1 -0.06 -0.15 -0.25 0.02 -0.03 -0.03 0.22 -0.07 -0.01 11 1 0.06 0.15 -0.25 -0.02 0.03 -0.03 0.22 -0.07 0.01 12 1 0.00 0.00 0.07 0.00 0.00 0.45 -0.26 -0.28 0.00 13 1 -0.13 -0.18 0.30 0.35 -0.05 -0.15 -0.27 0.15 0.00 14 1 0.13 0.18 0.30 -0.35 0.05 -0.15 -0.27 0.15 0.00 4 5 6 BG AG AU Frequencies -- 265.2854 423.2961 742.9567 Red. masses -- 1.1224 2.7297 1.0707 Frc consts -- 0.0465 0.2882 0.3482 IR Inten -- 0.0000 0.0000 3.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.21 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.07 0.03 0.15 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.07 -0.03 -0.15 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.00 0.11 -0.21 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 -0.39 0.20 0.02 0.00 0.00 0.00 0.06 6 1 0.32 -0.05 0.17 0.21 -0.33 0.01 0.04 0.17 0.09 7 1 -0.32 0.05 0.17 0.21 -0.33 -0.01 -0.04 -0.17 0.09 8 1 0.10 0.04 0.15 0.02 -0.20 0.01 0.35 0.17 0.24 9 1 -0.10 -0.04 0.15 0.02 -0.20 -0.01 -0.35 -0.17 0.24 10 1 -0.10 -0.04 -0.15 -0.02 0.20 -0.01 0.35 0.17 0.24 11 1 0.10 0.04 -0.15 -0.02 0.20 0.01 -0.35 -0.17 0.24 12 1 0.00 0.00 0.39 -0.20 -0.02 0.00 0.00 0.00 0.06 13 1 0.32 -0.05 -0.17 -0.21 0.33 0.01 -0.04 -0.17 0.09 14 1 -0.32 0.05 -0.17 -0.21 0.33 -0.01 0.04 0.17 0.09 7 8 9 BG AG AU Frequencies -- 818.7558 847.4635 971.8560 Red. masses -- 1.1250 1.9828 1.1178 Frc consts -- 0.4443 0.8390 0.6220 IR Inten -- 0.0000 0.0000 1.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.07 -0.10 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.06 0.17 0.04 0.00 0.00 0.00 0.04 3 6 0.00 0.00 -0.06 -0.17 -0.04 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.04 -0.07 0.10 0.00 0.00 0.00 -0.06 5 1 0.00 0.00 0.16 0.12 0.57 0.00 0.00 0.00 0.16 6 1 0.03 0.33 0.13 0.14 -0.11 0.02 0.02 0.31 0.10 7 1 -0.03 -0.33 0.13 0.14 -0.11 -0.02 -0.02 -0.31 0.10 8 1 0.12 0.28 0.13 -0.10 -0.11 0.01 -0.27 0.23 -0.03 9 1 -0.12 -0.28 0.13 -0.10 -0.11 -0.01 0.27 -0.23 -0.03 10 1 -0.12 -0.28 -0.13 0.10 0.11 -0.01 -0.27 0.23 -0.03 11 1 0.12 0.28 -0.13 0.10 0.11 0.01 0.27 -0.23 -0.03 12 1 0.00 0.00 -0.16 -0.12 -0.57 0.00 0.00 0.00 0.16 13 1 0.03 0.33 -0.13 -0.14 0.11 0.02 -0.02 -0.31 0.10 14 1 -0.03 -0.33 -0.13 -0.14 0.11 -0.02 0.02 0.31 0.10 10 11 12 BU BU AG Frequencies -- 988.3775 1026.8231 1073.8196 Red. masses -- 1.3421 2.7121 2.3701 Frc consts -- 0.7724 1.6848 1.6102 IR Inten -- 5.5716 0.4298 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 -0.08 -0.17 0.00 0.04 0.13 0.00 2 6 0.02 -0.06 0.00 0.03 0.21 0.00 0.11 -0.18 0.00 3 6 0.02 -0.06 0.00 0.03 0.21 0.00 -0.11 0.18 0.00 4 6 -0.07 0.08 0.00 -0.08 -0.17 0.00 -0.04 -0.13 0.00 5 1 0.09 0.50 0.00 0.07 0.19 0.00 0.00 -0.05 0.00 6 1 0.14 -0.11 0.03 0.14 -0.39 0.03 0.01 -0.21 0.00 7 1 0.14 -0.11 -0.03 0.14 -0.39 -0.03 0.01 -0.21 0.00 8 1 0.14 -0.25 0.00 0.12 0.08 0.00 -0.23 0.35 -0.01 9 1 0.14 -0.25 0.00 0.12 0.08 0.00 -0.23 0.35 0.01 10 1 0.14 -0.25 0.00 0.12 0.08 0.00 0.23 -0.35 0.01 11 1 0.14 -0.25 0.00 0.12 0.08 0.00 0.23 -0.35 -0.01 12 1 0.09 0.50 0.00 0.07 0.19 0.00 0.00 0.05 0.00 13 1 0.14 -0.11 -0.03 0.14 -0.39 -0.03 -0.01 0.21 0.00 14 1 0.14 -0.11 0.03 0.14 -0.39 0.03 -0.01 0.21 0.00 13 14 15 AG BG AU Frequencies -- 1180.6684 1225.2092 1304.8852 Red. masses -- 2.0258 1.7493 1.2468 Frc consts -- 1.6638 1.5471 1.2508 IR Inten -- 0.0000 0.0000 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.08 2 6 -0.17 -0.08 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 3 6 0.17 0.08 0.00 0.00 0.00 0.15 0.00 0.00 -0.06 4 6 -0.11 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 5 1 0.06 0.38 0.00 0.00 0.00 0.19 0.00 0.00 -0.14 6 1 0.18 -0.26 0.06 0.06 0.32 0.08 -0.06 -0.21 -0.05 7 1 0.18 -0.26 -0.06 -0.06 -0.32 0.08 0.06 0.21 -0.05 8 1 0.22 -0.03 -0.01 -0.25 -0.18 -0.09 -0.13 0.41 0.02 9 1 0.22 -0.03 0.01 0.25 0.18 -0.09 0.13 -0.41 0.02 10 1 -0.22 0.03 0.01 0.25 0.18 0.09 -0.13 0.41 0.02 11 1 -0.22 0.03 -0.01 -0.25 -0.18 0.09 0.13 -0.41 0.02 12 1 -0.06 -0.38 0.00 0.00 0.00 -0.19 0.00 0.00 -0.14 13 1 -0.18 0.26 0.06 0.06 0.32 -0.08 0.06 0.21 -0.05 14 1 -0.18 0.26 -0.06 -0.06 -0.32 -0.08 -0.06 -0.21 -0.05 16 17 18 BU BG AG Frequencies -- 1337.9670 1345.7577 1416.1969 Red. masses -- 1.3514 1.0698 1.5543 Frc consts -- 1.4253 1.1415 1.8366 IR Inten -- 6.2786 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.00 0.00 0.03 0.03 0.00 0.00 2 6 -0.08 0.07 0.00 0.00 0.00 0.04 -0.08 0.13 0.00 3 6 -0.08 0.07 0.00 0.00 0.00 -0.04 0.08 -0.13 0.00 4 6 0.06 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 5 1 -0.04 -0.23 0.00 0.00 0.00 0.02 0.02 0.13 0.00 6 1 -0.07 0.01 -0.07 0.01 0.10 0.01 0.07 0.04 0.07 7 1 -0.07 0.01 0.07 -0.01 -0.10 0.01 0.07 0.04 -0.07 8 1 0.24 -0.39 0.01 0.33 -0.36 0.01 -0.26 0.39 0.01 9 1 0.24 -0.39 -0.01 -0.33 0.36 0.01 -0.26 0.39 -0.01 10 1 0.24 -0.39 0.01 -0.33 0.36 -0.01 0.26 -0.39 -0.01 11 1 0.24 -0.39 -0.01 0.33 -0.36 -0.01 0.26 -0.39 0.01 12 1 -0.04 -0.23 0.00 0.00 0.00 -0.02 -0.02 -0.13 0.00 13 1 -0.07 0.01 0.07 0.01 0.10 -0.01 -0.07 -0.04 0.07 14 1 -0.07 0.01 -0.07 -0.01 -0.10 -0.01 -0.07 -0.04 -0.07 19 20 21 AG BU AG Frequencies -- 1438.6504 1441.1192 1516.3599 Red. masses -- 1.2466 1.2456 1.0642 Frc consts -- 1.5201 1.5241 1.4417 IR Inten -- 0.0000 2.6386 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.01 0.10 0.00 0.01 0.00 0.00 2 6 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.04 -0.03 0.00 3 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.04 0.03 0.00 4 6 0.00 -0.10 0.00 -0.01 0.10 0.00 -0.01 0.00 0.00 5 1 0.17 0.37 0.00 -0.17 -0.35 0.00 -0.02 -0.05 0.00 6 1 -0.10 0.36 0.14 0.11 -0.37 -0.13 0.10 0.06 0.09 7 1 -0.10 0.36 -0.14 0.11 -0.37 0.13 0.10 0.06 -0.09 8 1 0.05 -0.02 0.01 -0.03 0.05 0.00 -0.30 -0.21 -0.30 9 1 0.05 -0.02 -0.01 -0.03 0.05 0.00 -0.30 -0.21 0.30 10 1 -0.05 0.02 -0.01 -0.03 0.05 0.00 0.30 0.21 0.30 11 1 -0.05 0.02 0.01 -0.03 0.05 0.00 0.30 0.21 -0.30 12 1 -0.17 -0.37 0.00 -0.17 -0.35 0.00 0.02 0.05 0.00 13 1 0.10 -0.36 0.14 0.11 -0.37 0.13 -0.10 -0.06 0.09 14 1 0.10 -0.36 -0.14 0.11 -0.37 -0.13 -0.10 -0.06 -0.09 22 23 24 BU BG AU Frequencies -- 1521.4953 1529.6487 1530.6035 Red. masses -- 1.0534 1.0445 1.0374 Frc consts -- 1.4367 1.4399 1.4319 IR Inten -- 1.5691 0.0000 11.5643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 2 6 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 3 6 0.02 0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 4 6 -0.03 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 5 1 -0.08 -0.18 0.00 0.00 0.00 -0.50 0.00 0.00 0.50 6 1 0.26 0.10 0.21 -0.27 0.22 -0.04 0.27 -0.23 0.04 7 1 0.26 0.10 -0.21 0.27 -0.22 -0.04 -0.27 0.23 0.04 8 1 -0.19 -0.17 -0.20 -0.02 -0.01 0.00 0.00 0.04 0.00 9 1 -0.19 -0.17 0.20 0.02 0.01 0.00 0.00 -0.04 0.00 10 1 -0.19 -0.17 -0.20 0.02 0.01 0.00 0.00 0.04 0.00 11 1 -0.19 -0.17 0.20 -0.02 -0.01 0.00 0.00 -0.04 0.00 12 1 -0.08 -0.18 0.00 0.00 0.00 0.50 0.00 0.00 0.50 13 1 0.26 0.10 -0.21 -0.27 0.22 0.04 -0.27 0.23 0.04 14 1 0.26 0.10 0.21 0.27 -0.22 0.04 0.27 -0.23 0.04 25 26 27 AG BU AG Frequencies -- 1536.2264 1543.1007 3019.5629 Red. masses -- 1.0640 1.0850 1.0585 Frc consts -- 1.4794 1.5221 5.6864 IR Inten -- 0.0000 4.5629 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.05 0.03 0.00 0.04 0.03 0.00 3 6 0.04 0.00 0.00 0.05 0.03 0.00 -0.04 -0.03 0.00 4 6 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.25 0.00 0.08 0.15 0.00 -0.08 0.02 0.00 6 1 -0.33 -0.12 -0.26 -0.23 -0.10 -0.19 0.02 0.01 -0.02 7 1 -0.33 -0.12 0.26 -0.23 -0.10 0.19 0.02 0.01 0.02 8 1 -0.10 -0.02 -0.09 -0.25 -0.14 -0.24 0.24 0.16 -0.40 9 1 -0.10 -0.02 0.09 -0.25 -0.14 0.24 0.24 0.16 0.40 10 1 0.10 0.02 0.09 -0.25 -0.14 -0.24 -0.24 -0.16 0.40 11 1 0.10 0.02 -0.09 -0.25 -0.14 0.24 -0.24 -0.16 -0.40 12 1 -0.12 -0.25 0.00 0.08 0.15 0.00 0.08 -0.02 0.00 13 1 0.33 0.12 -0.26 -0.23 -0.10 0.19 -0.02 -0.01 -0.02 14 1 0.33 0.12 0.26 -0.23 -0.10 -0.19 -0.02 -0.01 0.02 28 29 30 BU BU AG Frequencies -- 3027.2099 3040.6850 3041.3213 Red. masses -- 1.0596 1.0363 1.0363 Frc consts -- 5.7210 5.6451 5.6473 IR Inten -- 49.5425 79.2874 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 2 6 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 0.04 0.00 5 1 -0.02 0.01 0.00 -0.35 0.13 0.00 0.33 -0.12 0.00 6 1 0.05 0.04 -0.10 0.19 0.14 -0.33 -0.20 -0.15 0.35 7 1 0.05 0.04 0.10 0.19 0.14 0.33 -0.20 -0.15 -0.35 8 1 -0.23 -0.16 0.40 0.05 0.03 -0.09 0.03 0.02 -0.04 9 1 -0.23 -0.16 -0.40 0.05 0.03 0.09 0.03 0.02 0.04 10 1 -0.23 -0.16 0.40 0.05 0.03 -0.09 -0.03 -0.02 0.04 11 1 -0.23 -0.16 -0.40 0.05 0.03 0.09 -0.03 -0.02 -0.04 12 1 -0.02 0.01 0.00 -0.35 0.13 0.00 -0.33 0.12 0.00 13 1 0.05 0.04 0.10 0.19 0.14 0.33 0.20 0.15 0.35 14 1 0.05 0.04 -0.10 0.19 0.14 -0.33 0.20 0.15 -0.35 31 32 33 BG AU BG Frequencies -- 3041.6716 3063.7048 3103.1249 Red. masses -- 1.1013 1.1049 1.1030 Frc consts -- 6.0033 6.1101 6.2580 IR Inten -- 0.0000 27.3896 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.06 2 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.01 3 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.04 0.03 -0.07 -0.09 -0.06 0.15 -0.24 -0.17 0.39 7 1 -0.04 -0.03 -0.07 0.09 0.06 0.15 0.24 0.17 0.39 8 1 -0.25 -0.17 0.39 0.23 0.15 -0.37 -0.04 -0.03 0.06 9 1 0.25 0.17 0.39 -0.23 -0.15 -0.37 0.04 0.03 0.06 10 1 0.25 0.17 -0.39 0.23 0.15 -0.37 0.04 0.03 -0.06 11 1 -0.25 -0.17 -0.39 -0.23 -0.15 -0.37 -0.04 -0.03 -0.06 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.04 0.03 0.07 0.09 0.06 0.15 -0.24 -0.17 -0.39 14 1 -0.04 -0.03 0.07 -0.09 -0.06 0.15 0.24 0.17 -0.39 34 35 36 AU AG BU Frequencies -- 3107.2873 3109.8953 3110.7009 Red. masses -- 1.1027 1.1020 1.1017 Frc consts -- 6.2729 6.2796 6.2808 IR Inten -- 123.0812 0.0000 85.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.07 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.06 -0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.00 0.00 0.01 0.57 -0.22 0.00 -0.56 0.22 0.00 6 1 0.22 0.17 -0.37 0.11 0.09 -0.21 -0.11 -0.09 0.21 7 1 -0.22 -0.17 -0.37 0.11 0.09 0.21 -0.11 -0.09 -0.21 8 1 0.09 0.06 -0.15 0.02 0.01 -0.03 -0.03 -0.02 0.04 9 1 -0.09 -0.06 -0.15 0.02 0.01 0.03 -0.03 -0.02 -0.04 10 1 0.09 0.06 -0.15 -0.02 -0.01 0.03 -0.03 -0.02 0.04 11 1 -0.09 -0.06 -0.15 -0.02 -0.01 -0.03 -0.03 -0.02 -0.04 12 1 0.00 0.00 0.01 -0.57 0.22 0.00 -0.56 0.22 0.00 13 1 -0.22 -0.17 -0.37 -0.11 -0.09 -0.21 -0.11 -0.09 -0.21 14 1 0.22 0.17 -0.37 -0.11 -0.09 0.21 -0.11 -0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 77.10855 501.54474 533.92347 X -0.42021 0.90743 0.00000 Y 0.90743 0.42021 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.12327 0.17269 0.16222 Rotational constants (GHZ): 23.40520 3.59837 3.38015 Zero-point vibrational energy 348677.3 (Joules/Mol) 83.33588 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.98 326.55 369.50 381.69 609.03 (Kelvin) 1068.95 1178.01 1219.31 1398.28 1422.05 1477.37 1544.98 1698.72 1762.80 1877.44 1925.03 1936.24 2037.59 2069.89 2073.45 2181.70 2189.09 2200.82 2202.19 2210.28 2220.17 4344.47 4355.47 4374.86 4375.78 4376.28 4407.98 4464.70 4470.69 4474.44 4475.60 Zero-point correction= 0.132804 (Hartree/Particle) Thermal correction to Energy= 0.138570 Thermal correction to Enthalpy= 0.139514 Thermal correction to Gibbs Free Energy= 0.105440 Sum of electronic and zero-point Energies= -158.325242 Sum of electronic and thermal Energies= -158.319476 Sum of electronic and thermal Enthalpies= -158.318532 Sum of electronic and thermal Free Energies= -158.352607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.954 19.501 71.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.161 Vibrational 85.177 13.539 10.457 Vibration 1 0.609 1.934 3.119 Vibration 2 0.651 1.800 1.903 Vibration 3 0.666 1.751 1.683 Vibration 4 0.671 1.737 1.627 Vibration 5 0.785 1.420 0.881 Q Log10(Q) Ln(Q) Total Bot 0.317162D-48 -48.498719 -111.672427 Total V=0 0.386217D+13 12.586831 28.982249 Vib (Bot) 0.708832D-60 -60.149456 -138.499242 Vib (Bot) 1 0.172015D+01 0.235565 0.542409 Vib (Bot) 2 0.868951D+00 -0.061005 -0.140469 Vib (Bot) 3 0.757496D+00 -0.120619 -0.277736 Vib (Bot) 4 0.730242D+00 -0.136533 -0.314379 Vib (Bot) 5 0.413767D+00 -0.383244 -0.882451 Vib (V=0) 0.863164D+01 0.936093 2.155435 Vib (V=0) 1 0.229134D+01 0.360090 0.829137 Vib (V=0) 2 0.150253D+01 0.176825 0.407153 Vib (V=0) 3 0.140763D+01 0.148490 0.341911 Vib (V=0) 4 0.138502D+01 0.141455 0.325712 Vib (V=0) 5 0.114900D+01 0.060321 0.138894 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.257195D+05 4.410262 10.155004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003076 0.000000000 -0.000018870 2 6 -0.000070811 0.000000000 -0.000020457 3 6 0.000070811 0.000000000 0.000020457 4 6 0.000003076 0.000000000 0.000018870 5 1 -0.000019786 0.000000000 -0.000005331 6 1 -0.000001657 0.000004234 0.000009701 7 1 -0.000001657 -0.000004234 0.000009701 8 1 0.000010775 0.000003253 -0.000019035 9 1 0.000010775 -0.000003253 -0.000019035 10 1 -0.000010775 -0.000003253 0.000019035 11 1 -0.000010775 0.000003253 0.000019035 12 1 0.000019786 0.000000000 0.000005331 13 1 0.000001657 0.000004234 -0.000009701 14 1 0.000001657 -0.000004234 -0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070811 RMS 0.000018805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073435 RMS 0.000014026 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00248 0.00285 0.03286 0.03838 Eigenvalues --- 0.04022 0.04086 0.04732 0.04746 0.04773 Eigenvalues --- 0.04792 0.07111 0.07453 0.09888 0.12277 Eigenvalues --- 0.12583 0.12597 0.13180 0.13957 0.16157 Eigenvalues --- 0.16369 0.18014 0.22775 0.28323 0.29364 Eigenvalues --- 0.30701 0.32352 0.32540 0.33281 0.33418 Eigenvalues --- 0.33490 0.33633 0.33634 0.33729 0.34530 Eigenvalues --- 0.34622 Angle between quadratic step and forces= 36.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.00003 0.00000 0.00007 0.00007 2.89503 R2 2.07127 -0.00002 0.00000 -0.00005 -0.00005 2.07121 R3 2.07323 0.00001 0.00000 0.00002 0.00002 2.07325 R4 2.07323 0.00001 0.00000 0.00002 0.00002 2.07325 R5 2.89885 0.00007 0.00000 0.00030 0.00030 2.89915 R6 2.07776 0.00001 0.00000 0.00002 0.00002 2.07778 R7 2.07776 0.00001 0.00000 0.00002 0.00002 2.07778 R8 2.89496 0.00003 0.00000 0.00007 0.00007 2.89503 R9 2.07776 0.00001 0.00000 0.00002 0.00002 2.07778 R10 2.07776 0.00001 0.00000 0.00002 0.00002 2.07778 R11 2.07127 -0.00002 0.00000 -0.00005 -0.00005 2.07121 R12 2.07323 0.00001 0.00000 0.00002 0.00002 2.07325 R13 2.07323 0.00001 0.00000 0.00002 0.00002 2.07325 A1 1.94632 0.00000 0.00000 0.00001 0.00001 1.94633 A2 1.93996 0.00001 0.00000 0.00004 0.00004 1.94000 A3 1.93996 0.00001 0.00000 0.00004 0.00004 1.94000 A4 1.87936 0.00000 0.00000 -0.00003 -0.00003 1.87933 A5 1.87936 0.00000 0.00000 -0.00003 -0.00003 1.87933 A6 1.87575 -0.00001 0.00000 -0.00002 -0.00002 1.87573 A7 1.97714 -0.00003 0.00000 -0.00011 -0.00011 1.97703 A8 1.91106 0.00002 0.00000 0.00016 0.00016 1.91122 A9 1.91106 0.00002 0.00000 0.00016 0.00016 1.91122 A10 1.90513 0.00000 0.00000 -0.00003 -0.00003 1.90510 A11 1.90513 0.00000 0.00000 -0.00003 -0.00003 1.90510 A12 1.84999 -0.00001 0.00000 -0.00015 -0.00015 1.84984 A13 1.97714 -0.00003 0.00000 -0.00011 -0.00011 1.97703 A14 1.90513 0.00000 0.00000 -0.00003 -0.00003 1.90510 A15 1.90513 0.00000 0.00000 -0.00003 -0.00003 1.90510 A16 1.91106 0.00002 0.00000 0.00016 0.00016 1.91122 A17 1.91106 0.00002 0.00000 0.00016 0.00016 1.91122 A18 1.84999 -0.00001 0.00000 -0.00015 -0.00015 1.84984 A19 1.94632 0.00000 0.00000 0.00001 0.00001 1.94633 A20 1.93996 0.00001 0.00000 0.00004 0.00004 1.94000 A21 1.93996 0.00001 0.00000 0.00004 0.00004 1.94000 A22 1.87936 0.00000 0.00000 -0.00003 -0.00003 1.87933 A23 1.87936 0.00000 0.00000 -0.00003 -0.00003 1.87933 A24 1.87575 -0.00001 0.00000 -0.00002 -0.00002 1.87573 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01068 0.00000 0.00000 0.00000 0.00000 -1.01067 D3 1.01068 0.00000 0.00000 0.00000 0.00000 1.01067 D4 -1.04425 0.00000 0.00000 -0.00001 -0.00001 -1.04426 D5 1.08667 0.00000 0.00000 -0.00001 -0.00001 1.08666 D6 3.10802 0.00000 0.00000 -0.00001 -0.00001 3.10801 D7 1.04425 0.00000 0.00000 0.00001 0.00001 1.04426 D8 -3.10802 0.00000 0.00000 0.00001 0.00001 -3.10801 D9 -1.08667 0.00000 0.00000 0.00001 0.00001 -1.08666 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00737 0.00001 0.00000 0.00011 0.00011 -1.00726 D12 1.00737 -0.00001 0.00000 -0.00011 -0.00011 1.00726 D13 1.00737 -0.00001 0.00000 -0.00011 -0.00011 1.00726 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.12685 -0.00001 0.00000 -0.00021 -0.00021 -1.12706 D16 -1.00737 0.00001 0.00000 0.00011 0.00011 -1.00726 D17 1.12685 0.00001 0.00000 0.00021 0.00021 1.12706 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04425 0.00000 0.00000 -0.00001 -0.00001 -1.04426 D21 1.04425 0.00000 0.00000 0.00001 0.00001 1.04426 D22 1.01068 0.00000 0.00000 0.00000 0.00000 1.01067 D23 3.10802 0.00000 0.00000 -0.00001 -0.00001 3.10801 D24 -1.08667 0.00000 0.00000 0.00001 0.00001 -1.08666 D25 -1.01068 0.00000 0.00000 0.00000 0.00000 -1.01067 D26 1.08667 0.00000 0.00000 -0.00001 -0.00001 1.08666 D27 -3.10802 0.00000 0.00000 0.00001 0.00001 -3.10801 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.964573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.5161 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1514 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1514 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6795 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6795 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4727 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2818 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4956 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4956 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1558 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1558 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9968 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2818 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1558 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1558 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4956 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4956 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9968 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5161 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1514 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1514 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6795 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6795 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4727 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -57.9074 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9074 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.8312 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.2614 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0763 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.8312 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.0763 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.2614 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.7181 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.7181 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7181 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.5638 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.7181 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.5638 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.8312 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.8312 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.9074 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0763 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.2614 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -57.9074 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.2614 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 20:49:18 2016.