Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236384/Gau-2726586.inp" -scrdir="/scratch/webmo-1704971/236384/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2726587. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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 butane C2h ---------------- 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 EigMax=2.50D+02 EigMin=1.00D-04 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): 22.6020280 3.7270482 3.4809236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 59 symmetry adapted cartesian basis functions of BU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 55 symmetry adapted basis functions of BU symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0088520082 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= 168 RedAO= T EigKep= 2.60D-05 NBF= 55 29 29 55 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 29 55 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) (AG) (BU) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -158.506502923 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0051 ********************************************************************** 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) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16060 -10.16039 -10.15342 -10.15341 -0.79540 Alpha occ. eigenvalues -- -0.72302 -0.62710 -0.57795 -0.47586 -0.42881 Alpha occ. eigenvalues -- -0.41601 -0.41589 -0.36945 -0.35567 -0.33503 Alpha occ. eigenvalues -- -0.33373 -0.31510 Alpha virt. eigenvalues -- 0.00934 0.02058 0.02921 0.03409 0.05139 Alpha virt. eigenvalues -- 0.06560 0.06869 0.06880 0.07663 0.08081 Alpha virt. eigenvalues -- 0.10098 0.10600 0.11796 0.14567 0.15296 Alpha virt. eigenvalues -- 0.15340 0.17426 0.18920 0.19247 0.19680 Alpha virt. eigenvalues -- 0.20207 0.22526 0.22609 0.23444 0.24979 Alpha virt. eigenvalues -- 0.25802 0.28328 0.28357 0.29352 0.38725 Alpha virt. eigenvalues -- 0.40771 0.40908 0.41311 0.44223 0.45279 Alpha virt. eigenvalues -- 0.49527 0.50821 0.51653 0.51969 0.56849 Alpha virt. eigenvalues -- 0.58297 0.58920 0.60706 0.62177 0.62943 Alpha virt. eigenvalues -- 0.62988 0.64445 0.67942 0.69622 0.69846 Alpha virt. eigenvalues -- 0.72123 0.72396 0.73432 0.76632 0.86260 Alpha virt. eigenvalues -- 0.88582 0.89132 0.92044 0.92257 0.93021 Alpha virt. eigenvalues -- 1.00195 1.00350 1.05144 1.07937 1.17565 Alpha virt. eigenvalues -- 1.19728 1.21078 1.21135 1.23749 1.25127 Alpha virt. eigenvalues -- 1.26969 1.32635 1.35302 1.38277 1.44691 Alpha virt. eigenvalues -- 1.46286 1.46855 1.68369 1.70072 1.72261 Alpha virt. eigenvalues -- 1.73905 1.76182 1.76674 1.84593 1.95420 Alpha virt. eigenvalues -- 1.96352 1.98568 2.02930 2.16122 2.17355 Alpha virt. eigenvalues -- 2.18686 2.21836 2.25032 2.25674 2.31241 Alpha virt. eigenvalues -- 2.32975 2.33644 2.35504 2.35530 2.37280 Alpha virt. eigenvalues -- 2.41983 2.43591 2.45787 2.48386 2.53703 Alpha virt. eigenvalues -- 2.62668 2.67292 2.67520 2.69475 2.69820 Alpha virt. eigenvalues -- 2.71262 2.80853 2.83764 2.85791 2.88441 Alpha virt. eigenvalues -- 2.91695 3.13818 3.21436 3.22968 3.24501 Alpha virt. eigenvalues -- 3.25574 3.32763 3.33892 3.37671 3.38643 Alpha virt. eigenvalues -- 3.39200 3.46520 3.48448 3.53707 3.54304 Alpha virt. eigenvalues -- 3.56788 3.58369 3.59090 3.62398 3.62874 Alpha virt. eigenvalues -- 3.65236 3.80890 3.87197 4.21810 4.23327 Alpha virt. eigenvalues -- 4.24937 4.25453 4.26138 4.33837 4.36288 Alpha virt. eigenvalues -- 4.49100 4.50911 23.87919 23.95896 23.99043 Alpha virt. eigenvalues -- 24.07692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178255 0.131433 0.025451 -0.055404 -0.000741 0.000410 2 C 0.131433 5.043682 0.240517 0.025451 0.019634 -0.016195 3 C 0.025451 0.240517 5.043682 0.131433 -0.046247 -0.044126 4 C -0.055404 0.025451 0.131433 5.178255 0.403456 0.429125 5 H -0.000741 0.019634 -0.046247 0.403456 0.582061 -0.028996 6 H 0.000410 -0.016195 -0.044126 0.429125 -0.028996 0.581050 7 H 0.000410 -0.016195 -0.044126 0.429125 -0.028996 -0.034938 8 H -0.006965 -0.050411 0.435313 -0.037095 -0.005070 0.008122 9 H -0.006965 -0.050411 0.435313 -0.037095 -0.005070 -0.007799 10 H -0.037095 0.435313 -0.050411 -0.006965 -0.000160 0.003969 11 H -0.037095 0.435313 -0.050411 -0.006965 -0.000160 -0.000413 12 H 0.403456 -0.046247 0.019634 -0.000741 0.000020 -0.000008 13 H 0.429125 -0.044126 -0.016195 0.000410 -0.000008 0.000050 14 H 0.429125 -0.044126 -0.016195 0.000410 -0.000008 -0.000009 7 8 9 10 11 12 1 C 0.000410 -0.006965 -0.006965 -0.037095 -0.037095 0.403456 2 C -0.016195 -0.050411 -0.050411 0.435313 0.435313 -0.046247 3 C -0.044126 0.435313 0.435313 -0.050411 -0.050411 0.019634 4 C 0.429125 -0.037095 -0.037095 -0.006965 -0.006965 -0.000741 5 H -0.028996 -0.005070 -0.005070 -0.000160 -0.000160 0.000020 6 H -0.034938 0.008122 -0.007799 0.003969 -0.000413 -0.000008 7 H 0.581050 -0.007799 0.008122 -0.000413 0.003969 -0.000008 8 H -0.007799 0.610856 -0.043755 0.008513 -0.008718 -0.000160 9 H 0.008122 -0.043755 0.610856 -0.008718 0.008513 -0.000160 10 H -0.000413 0.008513 -0.008718 0.610856 -0.043755 -0.005070 11 H 0.003969 -0.008718 0.008513 -0.043755 0.610856 -0.005070 12 H -0.000008 -0.000160 -0.000160 -0.005070 -0.005070 0.582061 13 H -0.000009 -0.000413 0.003969 -0.007799 0.008122 -0.028996 14 H 0.000050 0.003969 -0.000413 0.008122 -0.007799 -0.028996 13 14 1 C 0.429125 0.429125 2 C -0.044126 -0.044126 3 C -0.016195 -0.016195 4 C 0.000410 0.000410 5 H -0.000008 -0.000008 6 H 0.000050 -0.000009 7 H -0.000009 0.000050 8 H -0.000413 0.003969 9 H 0.003969 -0.000413 10 H -0.007799 0.008122 11 H 0.008122 -0.007799 12 H -0.028996 -0.028996 13 H 0.581050 -0.034938 14 H -0.034938 0.581050 Mulliken charges: 1 1 C -0.453398 2 C -0.063630 3 C -0.063630 4 C -0.453398 5 H 0.110288 6 H 0.109757 7 H 0.109757 8 H 0.093613 9 H 0.093613 10 H 0.093613 11 H 0.093613 12 H 0.110288 13 H 0.109757 14 H 0.109757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123596 2 C 0.123596 3 C 0.123596 4 C -0.123596 Electronic spatial extent (au): = 418.5348 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= -28.8542 YY= -30.5030 ZZ= -27.9270 XY= 0.2467 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2405 YY= -1.4082 ZZ= 1.1677 XY= 0.2467 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= -156.3340 YYYY= -400.4015 ZZZZ= -59.8958 XXXY= 64.2272 XXXZ= -0.0000 YYYX= 72.9392 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.5554 XXZZ= -36.4354 YYZZ= -71.8237 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.9966 N-N= 1.310088520082D+02 E-N=-6.283009041893D+02 KE= 1.577085832904D+02 Symmetry AG KE= 7.635147003274D+01 Symmetry BG KE= 4.062611425682D+00 Symmetry AU KE= 3.890221038149D+00 Symmetry BU KE= 7.340428079381D+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 -0.007538082 0.000000000 0.011928050 2 6 0.017815790 -0.000000000 -0.016926999 3 6 -0.017815790 -0.000000000 0.016926999 4 6 0.007538082 -0.000000000 -0.011928050 5 1 -0.000185636 0.000000000 0.005534838 6 1 -0.000017567 0.000018140 0.003782735 7 1 -0.000017567 -0.000018140 0.003782735 8 1 0.002926128 0.000034259 -0.002860812 9 1 0.002926128 -0.000034259 -0.002860812 10 1 -0.002926128 -0.000034259 0.002860812 11 1 -0.002926128 0.000034259 0.002860812 12 1 0.000185636 -0.000000000 -0.005534838 13 1 0.000017567 0.000018140 -0.003782735 14 1 0.000017567 -0.000018140 -0.003782735 ------------------------------------------------------------------- Cartesian Forces: Max 0.017815790 RMS 0.006531281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012103391 RMS 0.003346085 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=-4.59116310D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04446250 RMS(Int)= 0.00062696 Iteration 2 RMS(Cart)= 0.00098809 RMS(Int)= 0.00029564 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029564 ClnCor: largest displacement from symmetrization is 7.86D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00118 0.00000 0.00405 0.00405 2.91423 R2 2.05980 0.00167 0.00000 0.00473 0.00473 2.06453 R3 2.05980 0.00129 0.00000 0.00364 0.00364 2.06344 R4 2.05980 0.00129 0.00000 0.00364 0.00364 2.06344 R5 2.91018 -0.00026 0.00000 -0.00090 -0.00090 2.90928 R6 2.05980 0.00230 0.00000 0.00653 0.00653 2.06634 R7 2.05980 0.00230 0.00000 0.00653 0.00653 2.06634 R8 2.91018 0.00118 0.00000 0.00405 0.00405 2.91423 R9 2.05980 0.00230 0.00000 0.00653 0.00653 2.06634 R10 2.05980 0.00230 0.00000 0.00653 0.00653 2.06634 R11 2.05980 0.00167 0.00000 0.00473 0.00473 2.06453 R12 2.05980 0.00129 0.00000 0.00364 0.00364 2.06344 R13 2.05980 0.00129 0.00000 0.00364 0.00364 2.06344 A1 1.91063 0.00632 0.00000 0.04007 0.03959 1.95022 A2 1.91063 0.00323 0.00000 0.01876 0.01846 1.92910 A3 1.91063 0.00323 0.00000 0.01876 0.01846 1.92910 A4 1.91063 -0.00456 0.00000 -0.02604 -0.02649 1.88414 A5 1.91063 -0.00456 0.00000 -0.02604 -0.02649 1.88414 A6 1.91063 -0.00364 0.00000 -0.02551 -0.02560 1.88503 A7 1.91063 0.01210 0.00000 0.06695 0.06635 1.97698 A8 1.91063 -0.00269 0.00000 -0.00199 -0.00231 1.90832 A9 1.91063 -0.00269 0.00000 -0.00199 -0.00231 1.90832 A10 1.91063 -0.00341 0.00000 -0.01089 -0.01162 1.89902 A11 1.91063 -0.00341 0.00000 -0.01089 -0.01162 1.89902 A12 1.91063 0.00009 0.00000 -0.04118 -0.04152 1.86911 A13 1.91063 0.01210 0.00000 0.06695 0.06635 1.97698 A14 1.91063 -0.00341 0.00000 -0.01089 -0.01162 1.89902 A15 1.91063 -0.00341 0.00000 -0.01089 -0.01162 1.89902 A16 1.91063 -0.00269 0.00000 -0.00199 -0.00231 1.90832 A17 1.91063 -0.00269 0.00000 -0.00199 -0.00231 1.90832 A18 1.91063 0.00009 0.00000 -0.04118 -0.04152 1.86911 A19 1.91063 0.00632 0.00000 0.04007 0.03959 1.95022 A20 1.91063 0.00323 0.00000 0.01876 0.01846 1.92910 A21 1.91063 0.00323 0.00000 0.01876 0.01846 1.92910 A22 1.91063 -0.00456 0.00000 -0.02604 -0.02649 1.88414 A23 1.91063 -0.00456 0.00000 -0.02604 -0.02649 1.88414 A24 1.91063 -0.00364 0.00000 -0.02551 -0.02560 1.88503 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00159 0.00000 0.02644 0.02658 -1.02062 D3 1.04720 -0.00159 0.00000 -0.02644 -0.02658 1.02062 D4 -1.04720 0.00026 0.00000 0.00414 0.00423 -1.04297 D5 1.04720 0.00184 0.00000 0.03057 0.03081 1.07801 D6 3.14159 -0.00133 0.00000 -0.02230 -0.02235 3.11924 D7 1.04720 -0.00026 0.00000 -0.00414 -0.00423 1.04297 D8 3.14159 0.00133 0.00000 0.02230 0.02235 -3.11924 D9 -1.04720 -0.00184 0.00000 -0.03057 -0.03081 -1.07801 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00203 0.00000 0.03189 0.03179 -1.01540 D12 1.04720 -0.00203 0.00000 -0.03189 -0.03179 1.01540 D13 1.04720 -0.00203 0.00000 -0.03189 -0.03179 1.01540 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.04720 -0.00406 0.00000 -0.06378 -0.06359 -1.11079 D16 -1.04720 0.00203 0.00000 0.03189 0.03179 -1.01540 D17 1.04720 0.00406 0.00000 0.06378 0.06359 1.11079 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 0.00026 0.00000 0.00414 0.00423 -1.04297 D21 1.04720 -0.00026 0.00000 -0.00414 -0.00423 1.04297 D22 1.04720 -0.00159 0.00000 -0.02644 -0.02658 1.02062 D23 3.14159 -0.00133 0.00000 -0.02230 -0.02235 3.11924 D24 -1.04720 -0.00184 0.00000 -0.03057 -0.03081 -1.07801 D25 -1.04720 0.00159 0.00000 0.02644 0.02658 -1.02062 D26 1.04720 0.00184 0.00000 0.03057 0.03081 1.07801 D27 3.14159 0.00133 0.00000 0.02230 0.02235 -3.11924 Item Value Threshold Converged? Maximum Force 0.012103 0.000450 NO RMS Force 0.003346 0.000300 NO Maximum Displacement 0.121366 0.001800 NO RMS Displacement 0.043624 0.001200 NO Predicted change in Energy=-2.402903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023254 0.000000 -0.032946 2 6 0 0.012055 -0.000000 1.508795 3 6 0 1.439871 0.000000 2.084538 4 6 0 1.475180 -0.000000 3.626280 5 1 0 2.498980 0.000000 4.007588 6 1 0 0.969047 0.883413 4.020891 7 1 0 0.969047 -0.883413 4.020891 8 1 0 1.970886 -0.879506 1.710183 9 1 0 1.970886 0.879506 1.710183 10 1 0 -0.518960 0.879506 1.883150 11 1 0 -0.518960 -0.879506 1.883150 12 1 0 -1.047054 -0.000000 -0.414255 13 1 0 0.482879 0.883413 -0.427557 14 1 0 0.482879 -0.883413 -0.427557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542146 0.000000 3 C 2.573805 1.539525 0.000000 4 C 3.954142 2.573805 1.542146 0.000000 5 H 4.763148 3.525445 2.195412 1.092503 0.000000 6 H 4.265990 2.829642 2.179806 1.091928 1.766717 7 H 4.265990 2.829642 2.179806 1.091928 1.766717 8 H 2.790811 2.156643 1.093458 2.165798 2.516045 9 H 2.790811 2.156643 1.093458 2.165798 2.516045 10 H 2.165798 1.093458 2.156643 2.790811 3.794039 11 H 2.165798 1.093458 2.156643 2.790811 3.794039 12 H 1.092503 2.195412 3.525445 4.763148 5.668073 13 H 1.091928 2.179806 2.829642 4.265990 4.951323 14 H 1.091928 2.179806 2.829642 4.265990 4.951323 6 7 8 9 10 6 H 0.000000 7 H 1.766826 0.000000 8 H 3.074237 2.518544 0.000000 9 H 2.518544 3.074237 1.759012 0.000000 10 H 2.604633 3.145152 3.053420 2.495847 0.000000 11 H 3.145152 2.604633 2.495847 3.053420 1.759012 12 H 4.951323 4.951323 3.794039 3.794039 2.516045 13 H 4.474936 4.811104 3.145152 2.604633 2.518544 14 H 4.811104 4.474936 2.604633 3.145152 3.074237 11 12 13 14 11 H 0.000000 12 H 2.516045 0.000000 13 H 3.074237 1.766717 0.000000 14 H 2.518544 1.766717 1.766826 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 -0.707130 1.846287 0.000000 2 6 0 -0.707130 0.304142 0.000000 3 6 0 0.707130 -0.304142 0.000000 4 6 0 0.707130 -1.846287 -0.000000 5 1 0 1.721931 -2.250937 -0.000000 6 1 0 0.192095 -2.229207 0.883413 7 1 0 0.192095 -2.229207 -0.883413 8 1 0 1.246577 0.057957 -0.879506 9 1 0 1.246577 0.057957 0.879506 10 1 0 -1.246577 -0.057957 0.879506 11 1 0 -1.246577 -0.057957 -0.879506 12 1 0 -1.721931 2.250937 -0.000000 13 1 0 -0.192095 2.229207 0.883413 14 1 0 -0.192095 2.229207 -0.883413 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4772563 3.5669511 3.3539619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 59 symmetry adapted cartesian basis functions of BU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 55 symmetry adapted basis functions of BU symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9427490217 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= 168 RedAO= T EigKep= 2.84D-05 NBF= 55 29 29 55 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 29 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236384/Gau-2726587.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999930 -0.000000 -0.000000 0.011866 Ang= 1.36 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) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -158.508754553 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0055 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 0.000828842 -0.000000000 0.007561165 2 6 0.004689555 -0.000000000 -0.004274757 3 6 -0.004689555 0.000000000 0.004274757 4 6 -0.000828842 -0.000000000 -0.007561165 5 1 -0.000060537 -0.000000000 -0.000521802 6 1 -0.000361603 0.000377657 0.001174287 7 1 -0.000361603 -0.000377657 0.001174287 8 1 0.001599079 -0.000193869 -0.000771851 9 1 0.001599079 0.000193869 -0.000771851 10 1 -0.001599079 0.000193869 0.000771851 11 1 -0.001599079 -0.000193869 0.000771851 12 1 0.000060537 -0.000000000 0.000521802 13 1 0.000361603 0.000377657 -0.001174287 14 1 0.000361603 -0.000377657 -0.001174287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561165 RMS 0.002268680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005769399 RMS 0.001341775 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= -2.25D-03 DEPred=-2.40D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1889D-01 Trust test= 9.37D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03395 0.03395 Eigenvalues --- 0.04394 0.04744 0.05380 0.05380 0.05517 Eigenvalues --- 0.05551 0.08354 0.08380 0.12233 0.12233 Eigenvalues --- 0.14484 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16475 0.21943 0.22453 0.28512 0.28519 Eigenvalues --- 0.33499 0.34438 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35315 RFO step: Lambda=-4.84339067D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00287. Iteration 1 RMS(Cart)= 0.00717811 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00001956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001956 ClnCor: largest displacement from symmetrization is 5.23D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91423 -0.00577 0.00001 -0.01984 -0.01983 2.89440 R2 2.06453 -0.00024 0.00001 -0.00023 -0.00021 2.06432 R3 2.06344 0.00090 0.00001 0.00293 0.00294 2.06639 R4 2.06344 0.00090 0.00001 0.00293 0.00294 2.06639 R5 2.90928 -0.00400 -0.00000 -0.01413 -0.01413 2.89515 R6 2.06634 0.00120 0.00002 0.00407 0.00409 2.07043 R7 2.06634 0.00120 0.00002 0.00407 0.00409 2.07043 R8 2.91423 -0.00577 0.00001 -0.01984 -0.01983 2.89440 R9 2.06634 0.00120 0.00002 0.00407 0.00409 2.07043 R10 2.06634 0.00120 0.00002 0.00407 0.00409 2.07043 R11 2.06453 -0.00024 0.00001 -0.00023 -0.00021 2.06432 R12 2.06344 0.00090 0.00001 0.00293 0.00294 2.06639 R13 2.06344 0.00090 0.00001 0.00293 0.00294 2.06639 A1 1.95022 -0.00115 0.00011 -0.00445 -0.00433 1.94590 A2 1.92910 0.00124 0.00005 0.01004 0.01006 1.93915 A3 1.92910 0.00124 0.00005 0.01004 0.01006 1.93915 A4 1.88414 -0.00017 -0.00008 -0.00472 -0.00478 1.87936 A5 1.88414 -0.00017 -0.00008 -0.00472 -0.00478 1.87936 A6 1.88503 -0.00105 -0.00007 -0.00695 -0.00710 1.87794 A7 1.97698 -0.00167 0.00019 0.00114 0.00131 1.97829 A8 1.90832 0.00048 -0.00001 0.00190 0.00188 1.91020 A9 1.90832 0.00048 -0.00001 0.00190 0.00188 1.91020 A10 1.89902 0.00083 -0.00003 0.00513 0.00509 1.90411 A11 1.89902 0.00083 -0.00003 0.00513 0.00509 1.90411 A12 1.86911 -0.00095 -0.00012 -0.01628 -0.01640 1.85271 A13 1.97698 -0.00167 0.00019 0.00114 0.00131 1.97829 A14 1.89902 0.00083 -0.00003 0.00513 0.00509 1.90411 A15 1.89902 0.00083 -0.00003 0.00513 0.00509 1.90411 A16 1.90832 0.00048 -0.00001 0.00190 0.00188 1.91020 A17 1.90832 0.00048 -0.00001 0.00190 0.00188 1.91020 A18 1.86911 -0.00095 -0.00012 -0.01628 -0.01640 1.85271 A19 1.95022 -0.00115 0.00011 -0.00445 -0.00433 1.94590 A20 1.92910 0.00124 0.00005 0.01004 0.01006 1.93915 A21 1.92910 0.00124 0.00005 0.01004 0.01006 1.93915 A22 1.88414 -0.00017 -0.00008 -0.00472 -0.00478 1.87936 A23 1.88414 -0.00017 -0.00008 -0.00472 -0.00478 1.87936 A24 1.88503 -0.00105 -0.00007 -0.00695 -0.00710 1.87794 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02062 0.00029 0.00008 0.00872 0.00879 -1.01182 D3 1.02062 -0.00029 -0.00008 -0.00872 -0.00879 1.01182 D4 -1.04297 -0.00014 0.00001 -0.00212 -0.00213 -1.04509 D5 1.07801 0.00015 0.00009 0.00660 0.00667 1.08468 D6 3.11924 -0.00043 -0.00006 -0.01083 -0.01092 3.10832 D7 1.04297 0.00014 -0.00001 0.00212 0.00213 1.04509 D8 -3.11924 0.00043 0.00006 0.01083 0.01092 -3.10832 D9 -1.07801 -0.00015 -0.00009 -0.00660 -0.00667 -1.08468 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01540 0.00011 0.00009 0.00687 0.00697 -1.00843 D12 1.01540 -0.00011 -0.00009 -0.00687 -0.00697 1.00843 D13 1.01540 -0.00011 -0.00009 -0.00687 -0.00697 1.00843 D14 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -1.11079 -0.00021 -0.00018 -0.01375 -0.01394 -1.12473 D16 -1.01540 0.00011 0.00009 0.00687 0.00697 -1.00843 D17 1.11079 0.00021 0.00018 0.01375 0.01394 1.12473 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 -1.04297 -0.00014 0.00001 -0.00212 -0.00213 -1.04509 D21 1.04297 0.00014 -0.00001 0.00212 0.00213 1.04509 D22 1.02062 -0.00029 -0.00008 -0.00872 -0.00879 1.01182 D23 3.11924 -0.00043 -0.00006 -0.01083 -0.01092 3.10832 D24 -1.07801 -0.00015 -0.00009 -0.00660 -0.00667 -1.08468 D25 -1.02062 0.00029 0.00008 0.00872 0.00879 -1.01182 D26 1.07801 0.00015 0.00009 0.00660 0.00667 1.08468 D27 -3.11924 0.00043 0.00006 0.01083 0.01092 -3.10832 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.025761 0.001800 NO RMS Displacement 0.007184 0.001200 NO Predicted change in Energy=-2.431163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017321 0.000000 -0.022743 2 6 0 0.016190 -0.000000 1.508542 3 6 0 1.435735 0.000000 2.084791 4 6 0 1.469247 -0.000000 3.616076 5 1 0 2.494196 0.000000 3.993956 6 1 0 0.966057 0.882387 4.020928 7 1 0 0.966057 -0.882387 4.020928 8 1 0 1.975505 -0.875881 1.708133 9 1 0 1.975505 0.875881 1.708133 10 1 0 -0.523579 0.875881 1.885200 11 1 0 -0.523579 -0.875881 1.885200 12 1 0 -1.042271 -0.000000 -0.400623 13 1 0 0.485869 0.882387 -0.427594 14 1 0 0.485869 -0.882387 -0.427594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531651 0.000000 3 C 2.559897 1.532048 0.000000 4 C 3.930761 2.559897 1.531651 0.000000 5 H 4.737255 3.509672 2.182945 1.092390 0.000000 6 H 4.254046 2.827178 2.178951 1.093486 1.764807 7 H 4.254046 2.827178 2.178951 1.093486 1.764807 8 H 2.781089 2.155439 1.095623 2.159563 2.502238 9 H 2.781089 2.155439 1.095623 2.159563 2.502238 10 H 2.159563 1.095623 2.155439 2.781089 3.784308 11 H 2.159563 1.095623 2.155439 2.781089 3.784308 12 H 1.092390 2.182945 3.509672 4.737255 5.640826 13 H 1.093486 2.178951 2.827178 4.254046 4.935797 14 H 1.093486 2.178951 2.827178 4.254046 4.935797 6 7 8 9 10 6 H 0.000000 7 H 1.764774 0.000000 8 H 3.075632 2.523499 0.000000 9 H 2.523499 3.075632 1.751763 0.000000 10 H 2.603919 3.141951 3.057032 2.505349 0.000000 11 H 3.141951 2.603919 2.505349 3.057032 1.751763 12 H 4.935797 4.935797 3.784308 3.784308 2.502238 13 H 4.474364 4.809819 3.141951 2.603919 2.523499 14 H 4.809819 4.474364 2.603919 3.141951 3.075632 11 12 13 14 11 H 0.000000 12 H 2.502238 0.000000 13 H 3.075632 1.764807 0.000000 14 H 2.523499 1.764807 1.764774 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 -0.703299 1.835236 -0.000000 2 6 0 -0.703299 0.303585 -0.000000 3 6 0 0.703299 -0.303585 -0.000000 4 6 0 0.703299 -1.835236 -0.000000 5 1 0 1.719735 -2.235451 0.000000 6 1 0 0.191372 -2.228982 0.882387 7 1 0 0.191372 -2.228982 -0.882387 8 1 0 1.251180 0.061173 -0.875881 9 1 0 1.251180 0.061173 0.875881 10 1 0 -1.251180 -0.061173 0.875881 11 1 0 -1.251180 -0.061173 -0.875881 12 1 0 -1.719735 2.235451 0.000000 13 1 0 -0.191372 2.228982 0.882387 14 1 0 -0.191372 2.228982 -0.882387 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5360397 3.6017418 3.3844287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 59 symmetry adapted cartesian basis functions of BU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 55 symmetry adapted basis functions of BU symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3345357760 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= 168 RedAO= T EigKep= 2.70D-05 NBF= 55 29 29 55 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 29 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236384/Gau-2726587.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000270 Ang= -0.03 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) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -158.509036376 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0054 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 0.000184102 0.000000000 0.001353565 2 6 0.000760331 -0.000000000 -0.000938172 3 6 -0.000760331 -0.000000000 0.000938172 4 6 -0.000184102 -0.000000000 -0.001353565 5 1 0.000126393 0.000000000 -0.000006349 6 1 -0.000078328 0.000020558 0.000128725 7 1 -0.000078328 -0.000020558 0.000128725 8 1 0.000221617 -0.000061839 -0.000151112 9 1 0.000221617 0.000061839 -0.000151112 10 1 -0.000221617 0.000061839 0.000151112 11 1 -0.000221617 -0.000061839 0.000151112 12 1 -0.000126393 0.000000000 0.000006349 13 1 0.000078328 0.000020558 -0.000128725 14 1 0.000078328 -0.000020558 -0.000128725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353565 RMS 0.000410465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106531 RMS 0.000235194 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= -2.82D-04 DEPred=-2.43D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 8.4853D-01 1.8846D-01 Trust test= 1.16D+00 RLast= 6.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03351 0.03351 Eigenvalues --- 0.04281 0.04716 0.05369 0.05369 0.05418 Eigenvalues --- 0.05465 0.08403 0.08439 0.12269 0.12269 Eigenvalues --- 0.14193 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16482 0.21907 0.22258 0.28519 0.28521 Eigenvalues --- 0.30406 0.34320 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35078 RFO step: Lambda=-1.47910404D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.18552. Iteration 1 RMS(Cart)= 0.00153327 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000374 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89440 -0.00111 -0.00368 -0.00083 -0.00451 2.88989 R2 2.06432 0.00012 -0.00004 0.00053 0.00049 2.06480 R3 2.06639 0.00010 0.00055 -0.00013 0.00041 2.06680 R4 2.06639 0.00010 0.00055 -0.00013 0.00041 2.06680 R5 2.89515 -0.00067 -0.00262 -0.00017 -0.00279 2.89236 R6 2.07043 0.00021 0.00076 0.00008 0.00084 2.07127 R7 2.07043 0.00021 0.00076 0.00008 0.00084 2.07127 R8 2.89440 -0.00111 -0.00368 -0.00083 -0.00451 2.88989 R9 2.07043 0.00021 0.00076 0.00008 0.00084 2.07127 R10 2.07043 0.00021 0.00076 0.00008 0.00084 2.07127 R11 2.06432 0.00012 -0.00004 0.00053 0.00049 2.06480 R12 2.06639 0.00010 0.00055 -0.00013 0.00041 2.06680 R13 2.06639 0.00010 0.00055 -0.00013 0.00041 2.06680 A1 1.94590 -0.00011 -0.00080 0.00082 0.00002 1.94591 A2 1.93915 0.00013 0.00187 -0.00064 0.00122 1.94038 A3 1.93915 0.00013 0.00187 -0.00064 0.00122 1.94038 A4 1.87936 -0.00001 -0.00089 0.00038 -0.00050 1.87886 A5 1.87936 -0.00001 -0.00089 0.00038 -0.00050 1.87886 A6 1.87794 -0.00014 -0.00132 -0.00029 -0.00162 1.87632 A7 1.97829 -0.00027 0.00024 -0.00009 0.00015 1.97844 A8 1.91020 0.00010 0.00035 0.00030 0.00064 1.91084 A9 1.91020 0.00010 0.00035 0.00030 0.00064 1.91084 A10 1.90411 0.00010 0.00094 -0.00044 0.00051 1.90461 A11 1.90411 0.00010 0.00094 -0.00044 0.00051 1.90461 A12 1.85271 -0.00014 -0.00304 0.00040 -0.00264 1.85007 A13 1.97829 -0.00027 0.00024 -0.00009 0.00015 1.97844 A14 1.90411 0.00010 0.00094 -0.00044 0.00051 1.90461 A15 1.90411 0.00010 0.00094 -0.00044 0.00051 1.90461 A16 1.91020 0.00010 0.00035 0.00030 0.00064 1.91084 A17 1.91020 0.00010 0.00035 0.00030 0.00064 1.91084 A18 1.85271 -0.00014 -0.00304 0.00040 -0.00264 1.85007 A19 1.94590 -0.00011 -0.00080 0.00082 0.00002 1.94591 A20 1.93915 0.00013 0.00187 -0.00064 0.00122 1.94038 A21 1.93915 0.00013 0.00187 -0.00064 0.00122 1.94038 A22 1.87936 -0.00001 -0.00089 0.00038 -0.00050 1.87886 A23 1.87936 -0.00001 -0.00089 0.00038 -0.00050 1.87886 A24 1.87794 -0.00014 -0.00132 -0.00029 -0.00162 1.87632 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01182 0.00002 0.00163 -0.00041 0.00122 -1.01060 D3 1.01182 -0.00002 -0.00163 0.00041 -0.00122 1.01060 D4 -1.04509 0.00000 -0.00039 0.00060 0.00021 -1.04489 D5 1.08468 0.00003 0.00124 0.00020 0.00143 1.08611 D6 3.10832 -0.00002 -0.00203 0.00101 -0.00102 3.10731 D7 1.04509 -0.00000 0.00039 -0.00060 -0.00021 1.04489 D8 -3.10832 0.00002 0.00203 -0.00101 0.00102 -3.10731 D9 -1.08468 -0.00003 -0.00124 -0.00020 -0.00143 -1.08611 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00843 0.00002 0.00129 0.00000 0.00130 -1.00714 D12 1.00843 -0.00002 -0.00129 -0.00000 -0.00130 1.00714 D13 1.00843 -0.00002 -0.00129 -0.00000 -0.00130 1.00714 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 -1.12473 -0.00005 -0.00259 -0.00000 -0.00259 -1.12732 D16 -1.00843 0.00002 0.00129 0.00000 0.00130 -1.00714 D17 1.12473 0.00005 0.00259 0.00000 0.00259 1.12732 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 -1.04509 0.00000 -0.00039 0.00060 0.00021 -1.04489 D21 1.04509 -0.00000 0.00039 -0.00060 -0.00021 1.04489 D22 1.01182 -0.00002 -0.00163 0.00041 -0.00122 1.01060 D23 3.10832 -0.00002 -0.00203 0.00101 -0.00102 3.10731 D24 -1.08468 -0.00003 -0.00124 -0.00020 -0.00143 -1.08611 D25 -1.01182 0.00002 0.00163 -0.00041 0.00122 -1.01060 D26 1.08468 0.00003 0.00124 0.00020 0.00143 1.08611 D27 -3.10832 0.00002 0.00203 -0.00101 0.00102 -3.10731 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.004664 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-7.998324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016325 0.000000 -0.020275 2 6 0 0.016952 -0.000000 1.508628 3 6 0 1.434974 0.000000 2.084705 4 6 0 1.468251 0.000000 3.613608 5 1 0 2.493391 0.000000 3.991716 6 1 0 0.965001 0.882040 4.019727 7 1 0 0.965001 -0.882040 4.019727 8 1 0 1.975941 -0.875367 1.707276 9 1 0 1.975941 0.875367 1.707276 10 1 0 -0.524015 0.875367 1.886058 11 1 0 -0.524015 -0.875367 1.886058 12 1 0 -1.041465 -0.000000 -0.398382 13 1 0 0.486925 0.882040 -0.426393 14 1 0 0.486925 -0.882040 -0.426393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529265 0.000000 3 C 2.556797 1.530572 0.000000 4 C 3.925439 2.556797 1.529265 0.000000 5 H 4.732308 3.506918 2.181040 1.092647 0.000000 6 H 4.250013 2.825315 2.177884 1.093704 1.764867 7 H 4.250013 2.825315 2.177884 1.093704 1.764867 8 H 2.778457 2.154847 1.096069 2.158268 2.500538 9 H 2.778457 2.154847 1.096069 2.158268 2.500538 10 H 2.158268 1.096069 2.154847 2.778457 3.782169 11 H 2.158268 1.096069 2.154847 2.778457 3.782169 12 H 1.092647 2.181040 3.506918 4.732308 5.636326 13 H 1.093704 2.177884 2.825315 4.250013 4.931895 14 H 1.093704 2.177884 2.825315 4.250013 4.931895 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 3.075372 2.523782 0.000000 9 H 2.523782 3.075372 1.750735 0.000000 10 H 2.601875 3.139776 3.057256 2.506340 0.000000 11 H 3.139776 2.601875 2.506340 3.057256 1.750735 12 H 4.931895 4.931895 3.782169 3.782169 2.500538 13 H 4.471749 4.807132 3.139776 2.601875 2.523782 14 H 4.807132 4.471749 2.601875 3.139776 3.075372 11 12 13 14 11 H 0.000000 12 H 2.500538 0.000000 13 H 3.075372 1.764867 0.000000 14 H 2.523782 1.764867 1.764080 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 -0.702575 1.832663 0.000000 2 6 0 -0.702575 0.303399 0.000000 3 6 0 0.702575 -0.303399 0.000000 4 6 0 0.702575 -1.832663 0.000000 5 1 0 1.719245 -2.232989 -0.000000 6 1 0 0.190607 -2.227735 0.882040 7 1 0 0.190607 -2.227735 -0.882040 8 1 0 1.251627 0.062170 -0.875367 9 1 0 1.251627 0.062170 0.875367 10 1 0 -1.251627 -0.062170 0.875367 11 1 0 -1.251627 -0.062170 -0.875367 12 1 0 -1.719245 2.232989 -0.000000 13 1 0 -0.190607 2.227735 0.882040 14 1 0 -0.190607 2.227735 -0.882040 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5499671 3.6100171 3.3917460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 59 symmetry adapted cartesian basis functions of BU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 55 symmetry adapted basis functions of BU symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4280570690 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= 168 RedAO= T EigKep= 2.67D-05 NBF= 55 29 29 55 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 29 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236384/Gau-2726587.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000052 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -158.509044229 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0053 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 -0.000003095 0.000000000 0.000007681 2 6 -0.000080643 -0.000000000 -0.000053292 3 6 0.000080643 0.000000000 0.000053292 4 6 0.000003095 -0.000000000 -0.000007681 5 1 -0.000013837 0.000000000 0.000004704 6 1 -0.000002754 0.000004748 0.000008446 7 1 -0.000002754 -0.000004748 0.000008446 8 1 0.000005975 0.000001653 -0.000024930 9 1 0.000005975 -0.000001653 -0.000024930 10 1 -0.000005975 -0.000001653 0.000024930 11 1 -0.000005975 0.000001653 0.000024930 12 1 0.000013837 -0.000000000 -0.000004704 13 1 0.000002754 0.000004748 -0.000008446 14 1 0.000002754 -0.000004748 -0.000008446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080643 RMS 0.000023041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076586 RMS 0.000014031 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= -7.85D-06 DEPred=-8.00D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2857D-02 Trust test= 9.82D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03344 0.03344 Eigenvalues --- 0.04262 0.04712 0.05363 0.05363 0.05407 Eigenvalues --- 0.05454 0.08411 0.08434 0.12274 0.12274 Eigenvalues --- 0.14109 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16514 0.21901 0.22657 0.28333 0.28519 Eigenvalues --- 0.30661 0.34277 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.55303300D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01996 -0.01996 Iteration 1 RMS(Cart)= 0.00010932 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.42D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88989 0.00001 -0.00009 0.00012 0.00003 2.88992 R2 2.06480 -0.00001 0.00001 -0.00004 -0.00003 2.06477 R3 2.06680 0.00001 0.00001 0.00002 0.00003 2.06683 R4 2.06680 0.00001 0.00001 0.00002 0.00003 2.06683 R5 2.89236 0.00008 -0.00006 0.00031 0.00025 2.89262 R6 2.07127 0.00001 0.00002 0.00002 0.00003 2.07130 R7 2.07127 0.00001 0.00002 0.00002 0.00003 2.07130 R8 2.88989 0.00001 -0.00009 0.00012 0.00003 2.88992 R9 2.07127 0.00001 0.00002 0.00002 0.00003 2.07130 R10 2.07127 0.00001 0.00002 0.00002 0.00003 2.07130 R11 2.06480 -0.00001 0.00001 -0.00004 -0.00003 2.06477 R12 2.06680 0.00001 0.00001 0.00002 0.00003 2.06683 R13 2.06680 0.00001 0.00001 0.00002 0.00003 2.06683 A1 1.94591 0.00001 0.00000 0.00007 0.00007 1.94598 A2 1.94038 0.00000 0.00002 0.00001 0.00003 1.94041 A3 1.94038 0.00000 0.00002 0.00001 0.00003 1.94041 A4 1.87886 -0.00001 -0.00001 -0.00003 -0.00004 1.87881 A5 1.87886 -0.00001 -0.00001 -0.00003 -0.00004 1.87881 A6 1.87632 -0.00001 -0.00003 -0.00002 -0.00005 1.87627 A7 1.97844 -0.00003 0.00000 -0.00012 -0.00012 1.97833 A8 1.91084 0.00002 0.00001 0.00017 0.00019 1.91103 A9 1.91084 0.00002 0.00001 0.00017 0.00019 1.91103 A10 1.90461 0.00000 0.00001 -0.00006 -0.00005 1.90456 A11 1.90461 0.00000 0.00001 -0.00006 -0.00005 1.90456 A12 1.85007 -0.00001 -0.00005 -0.00010 -0.00015 1.84992 A13 1.97844 -0.00003 0.00000 -0.00012 -0.00012 1.97833 A14 1.90461 0.00000 0.00001 -0.00006 -0.00005 1.90456 A15 1.90461 0.00000 0.00001 -0.00006 -0.00005 1.90456 A16 1.91084 0.00002 0.00001 0.00017 0.00019 1.91103 A17 1.91084 0.00002 0.00001 0.00017 0.00019 1.91103 A18 1.85007 -0.00001 -0.00005 -0.00010 -0.00015 1.84992 A19 1.94591 0.00001 0.00000 0.00007 0.00007 1.94598 A20 1.94038 0.00000 0.00002 0.00001 0.00003 1.94041 A21 1.94038 0.00000 0.00002 0.00001 0.00003 1.94041 A22 1.87886 -0.00001 -0.00001 -0.00003 -0.00004 1.87881 A23 1.87886 -0.00001 -0.00001 -0.00003 -0.00004 1.87881 A24 1.87632 -0.00001 -0.00003 -0.00002 -0.00005 1.87627 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01060 -0.00000 0.00002 -0.00004 -0.00001 -1.01061 D3 1.01060 0.00000 -0.00002 0.00004 0.00001 1.01061 D4 -1.04489 0.00000 0.00000 0.00001 0.00001 -1.04487 D5 1.08611 -0.00000 0.00003 -0.00003 -0.00000 1.08611 D6 3.10731 0.00000 -0.00002 0.00005 0.00003 3.10733 D7 1.04489 -0.00000 -0.00000 -0.00001 -0.00001 1.04487 D8 -3.10731 -0.00000 0.00002 -0.00005 -0.00003 -3.10733 D9 -1.08611 0.00000 -0.00003 0.00003 0.00000 -1.08611 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00714 0.00001 0.00003 0.00009 0.00012 -1.00702 D12 1.00714 -0.00001 -0.00003 -0.00009 -0.00012 1.00702 D13 1.00714 -0.00001 -0.00003 -0.00009 -0.00012 1.00702 D14 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -1.12732 -0.00002 -0.00005 -0.00019 -0.00024 -1.12756 D16 -1.00714 0.00001 0.00003 0.00009 0.00012 -1.00702 D17 1.12732 0.00002 0.00005 0.00019 0.00024 1.12756 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 -1.04489 0.00000 0.00000 0.00001 0.00001 -1.04487 D21 1.04489 -0.00000 -0.00000 -0.00001 -0.00001 1.04487 D22 1.01060 0.00000 -0.00002 0.00004 0.00001 1.01061 D23 3.10731 0.00000 -0.00002 0.00005 0.00003 3.10733 D24 -1.08611 0.00000 -0.00003 0.00003 0.00000 -1.08611 D25 -1.01060 -0.00000 0.00002 -0.00004 -0.00001 -1.01061 D26 1.08611 -0.00000 0.00003 -0.00003 -0.00000 1.08611 D27 -3.10731 -0.00000 0.00002 -0.00005 -0.00003 -3.10733 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.276548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4926 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1754 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1754 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6505 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6505 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.505 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3565 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.483 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.483 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1264 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1264 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3565 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1264 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1264 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.483 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.483 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0014 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4926 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1754 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1754 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6505 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6505 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.505 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -57.9031 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9031 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.8675 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.2294 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0355 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.8675 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.0355 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.2294 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.7047 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.7047 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7047 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.5907 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.7047 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.5907 -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) -59.8675 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.8675 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.9031 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0355 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.2294 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -57.9031 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.2294 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.0355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016325 0.000000 -0.020275 2 6 0 0.016952 -0.000000 1.508628 3 6 0 1.434974 0.000000 2.084705 4 6 0 1.468251 -0.000000 3.613608 5 1 0 2.493391 0.000000 3.991716 6 1 0 0.965001 0.882040 4.019727 7 1 0 0.965001 -0.882040 4.019727 8 1 0 1.975941 -0.875367 1.707276 9 1 0 1.975941 0.875367 1.707276 10 1 0 -0.524015 0.875367 1.886058 11 1 0 -0.524015 -0.875367 1.886058 12 1 0 -1.041465 -0.000000 -0.398382 13 1 0 0.486925 0.882040 -0.426393 14 1 0 0.486925 -0.882040 -0.426393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529265 0.000000 3 C 2.556797 1.530572 0.000000 4 C 3.925439 2.556797 1.529265 0.000000 5 H 4.732308 3.506918 2.181040 1.092647 0.000000 6 H 4.250013 2.825315 2.177884 1.093704 1.764867 7 H 4.250013 2.825315 2.177884 1.093704 1.764867 8 H 2.778457 2.154847 1.096069 2.158268 2.500538 9 H 2.778457 2.154847 1.096069 2.158268 2.500538 10 H 2.158268 1.096069 2.154847 2.778457 3.782169 11 H 2.158268 1.096069 2.154847 2.778457 3.782169 12 H 1.092647 2.181040 3.506918 4.732308 5.636326 13 H 1.093704 2.177884 2.825315 4.250013 4.931895 14 H 1.093704 2.177884 2.825315 4.250013 4.931895 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 3.075372 2.523782 0.000000 9 H 2.523782 3.075372 1.750735 0.000000 10 H 2.601875 3.139776 3.057256 2.506340 0.000000 11 H 3.139776 2.601875 2.506340 3.057256 1.750735 12 H 4.931895 4.931895 3.782169 3.782169 2.500538 13 H 4.471749 4.807132 3.139776 2.601875 2.523782 14 H 4.807132 4.471749 2.601875 3.139776 3.075372 11 12 13 14 11 H 0.000000 12 H 2.500538 0.000000 13 H 3.075372 1.764867 0.000000 14 H 2.523782 1.764867 1.764080 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 -0.702575 1.832663 -0.000000 2 6 0 -0.702575 0.303399 -0.000000 3 6 0 0.702575 -0.303399 -0.000000 4 6 0 0.702575 -1.832663 -0.000000 5 1 0 1.719245 -2.232989 0.000000 6 1 0 0.190607 -2.227735 0.882040 7 1 0 0.190607 -2.227735 -0.882040 8 1 0 1.251627 0.062170 -0.875367 9 1 0 1.251627 0.062170 0.875367 10 1 0 -1.251627 -0.062170 0.875367 11 1 0 -1.251627 -0.062170 -0.875367 12 1 0 -1.719245 2.232989 0.000000 13 1 0 -0.190607 2.227735 0.882040 14 1 0 -0.190607 2.227735 -0.882040 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5499671 3.6100171 3.3917460 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16224 -10.16201 -10.15554 -10.15553 -0.79509 Alpha occ. eigenvalues -- -0.72516 -0.63208 -0.57753 -0.47014 -0.42826 Alpha occ. eigenvalues -- -0.42128 -0.41295 -0.37101 -0.35288 -0.33667 Alpha occ. eigenvalues -- -0.32543 -0.32484 Alpha virt. eigenvalues -- 0.00910 0.01966 0.02964 0.03496 0.04996 Alpha virt. eigenvalues -- 0.06509 0.06874 0.07134 0.07841 0.08009 Alpha virt. eigenvalues -- 0.09994 0.10634 0.11870 0.14497 0.15203 Alpha virt. eigenvalues -- 0.15238 0.17931 0.18465 0.18521 0.19317 Alpha virt. eigenvalues -- 0.20205 0.22411 0.22807 0.23588 0.25373 Alpha virt. eigenvalues -- 0.26393 0.28222 0.28242 0.28882 0.39063 Alpha virt. eigenvalues -- 0.40442 0.40858 0.41302 0.44826 0.45472 Alpha virt. eigenvalues -- 0.49610 0.51421 0.52010 0.52642 0.56435 Alpha virt. eigenvalues -- 0.58065 0.58684 0.59978 0.61751 0.62229 Alpha virt. eigenvalues -- 0.63045 0.63955 0.67573 0.69532 0.69708 Alpha virt. eigenvalues -- 0.72462 0.72563 0.73228 0.76922 0.86254 Alpha virt. eigenvalues -- 0.88145 0.89132 0.91088 0.91263 0.91696 Alpha virt. eigenvalues -- 0.99988 1.00258 1.04301 1.06919 1.18514 Alpha virt. eigenvalues -- 1.18794 1.22562 1.22606 1.23448 1.25514 Alpha virt. eigenvalues -- 1.27144 1.32597 1.35276 1.38627 1.46160 Alpha virt. eigenvalues -- 1.47017 1.47585 1.69017 1.69595 1.72144 Alpha virt. eigenvalues -- 1.75123 1.75160 1.75232 1.87061 1.91713 Alpha virt. eigenvalues -- 1.94235 1.98516 2.05813 2.14004 2.15239 Alpha virt. eigenvalues -- 2.16092 2.20506 2.24010 2.26123 2.30829 Alpha virt. eigenvalues -- 2.32869 2.34993 2.35245 2.36916 2.38555 Alpha virt. eigenvalues -- 2.42335 2.45533 2.47175 2.48019 2.54932 Alpha virt. eigenvalues -- 2.63365 2.66330 2.67733 2.67798 2.68150 Alpha virt. eigenvalues -- 2.70430 2.79751 2.83913 2.87914 2.87933 Alpha virt. eigenvalues -- 2.93494 3.16526 3.23291 3.23604 3.24239 Alpha virt. eigenvalues -- 3.25447 3.31068 3.32837 3.34666 3.38650 Alpha virt. eigenvalues -- 3.39152 3.45460 3.49861 3.52814 3.55512 Alpha virt. eigenvalues -- 3.57388 3.58135 3.58425 3.59456 3.63457 Alpha virt. eigenvalues -- 3.64341 3.76108 3.85010 4.20856 4.22437 Alpha virt. eigenvalues -- 4.24171 4.24429 4.24509 4.30420 4.37299 Alpha virt. eigenvalues -- 4.49980 4.55772 23.87731 23.95067 23.98965 Alpha virt. eigenvalues -- 24.07085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181756 0.137479 0.031753 -0.058108 -0.000331 -0.000203 2 C 0.137479 5.016604 0.254762 0.031753 0.017801 -0.014715 3 C 0.031753 0.254762 5.016604 0.137479 -0.039102 -0.045781 4 C -0.058108 0.031753 0.137479 5.181756 0.400121 0.430035 5 H -0.000331 0.017801 -0.039102 0.400121 0.580051 -0.029987 6 H -0.000203 -0.014715 -0.045781 0.430035 -0.029987 0.581408 7 H -0.000203 -0.014715 -0.045781 0.430035 -0.029987 -0.036530 8 H -0.007145 -0.051597 0.432412 -0.036561 -0.005460 0.008294 9 H -0.007145 -0.051597 0.432412 -0.036561 -0.005460 -0.007781 10 H -0.036561 0.432412 -0.051597 -0.007145 -0.000210 0.004099 11 H -0.036561 0.432412 -0.051597 -0.007145 -0.000210 -0.000400 12 H 0.400121 -0.039102 0.017801 -0.000331 0.000016 -0.000009 13 H 0.430035 -0.045781 -0.014715 -0.000203 -0.000009 0.000044 14 H 0.430035 -0.045781 -0.014715 -0.000203 -0.000009 -0.000002 7 8 9 10 11 12 1 C -0.000203 -0.007145 -0.007145 -0.036561 -0.036561 0.400121 2 C -0.014715 -0.051597 -0.051597 0.432412 0.432412 -0.039102 3 C -0.045781 0.432412 0.432412 -0.051597 -0.051597 0.017801 4 C 0.430035 -0.036561 -0.036561 -0.007145 -0.007145 -0.000331 5 H -0.029987 -0.005460 -0.005460 -0.000210 -0.000210 0.000016 6 H -0.036530 0.008294 -0.007781 0.004099 -0.000400 -0.000009 7 H 0.581408 -0.007781 0.008294 -0.000400 0.004099 -0.000009 8 H -0.007781 0.616651 -0.046753 0.009214 -0.009276 -0.000210 9 H 0.008294 -0.046753 0.616651 -0.009276 0.009214 -0.000210 10 H -0.000400 0.009214 -0.009276 0.616651 -0.046753 -0.005460 11 H 0.004099 -0.009276 0.009214 -0.046753 0.616651 -0.005460 12 H -0.000009 -0.000210 -0.000210 -0.005460 -0.005460 0.580051 13 H -0.000002 -0.000400 0.004099 -0.007781 0.008294 -0.029987 14 H 0.000044 0.004099 -0.000400 0.008294 -0.007781 -0.029987 13 14 1 C 0.430035 0.430035 2 C -0.045781 -0.045781 3 C -0.014715 -0.014715 4 C -0.000203 -0.000203 5 H -0.000009 -0.000009 6 H 0.000044 -0.000002 7 H -0.000002 0.000044 8 H -0.000400 0.004099 9 H 0.004099 -0.000400 10 H -0.007781 0.008294 11 H 0.008294 -0.007781 12 H -0.029987 -0.029987 13 H 0.581408 -0.036530 14 H -0.036530 0.581408 Mulliken charges: 1 1 C -0.464922 2 C -0.059938 3 C -0.059938 4 C -0.464922 5 H 0.112777 6 H 0.111528 7 H 0.111528 8 H 0.094514 9 H 0.094514 10 H 0.094514 11 H 0.094514 12 H 0.112777 13 H 0.111528 14 H 0.111528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129090 2 C 0.129090 3 C 0.129090 4 C -0.129090 Electronic spatial extent (au): = 427.4169 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= -28.8254 YY= -29.8319 ZZ= -28.2535 XY= 0.0173 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= -0.8616 ZZ= 0.7168 XY= 0.0173 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= -151.8535 YYYY= -411.8424 ZZZZ= -60.2471 XXXY= 64.6536 XXXZ= 0.0000 YYYX= 70.8915 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.5494 XXZZ= -35.7637 YYZZ= -74.8846 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 25.2183 N-N= 1.304280570690D+02 E-N=-6.270882450286D+02 KE= 1.576708791413D+02 Symmetry AG KE= 7.635610279361D+01 Symmetry BG KE= 4.054912149048D+00 Symmetry AU KE= 3.878163546059D+00 Symmetry BU KE= 7.338170065255D+01 B after Tr= -0.004495 -0.000000 0.001820 Rot= 1.000000 0.000000 -0.000662 0.000000 Ang= -0.08 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=1.52926487 B2=1.53057217 B3=1.52926487 B4=1.09264679 B5=1.09370375 B6=1.09370375 B7=1.09606853 B8=1.09606853 B9=1.09606853 B10=1.09606853 B11=1.09264679 B12=1.09370375 B13=1.09370375 A1=113.35650774 A2=113.35650774 A3=111.49263052 A4=111.17537515 A5=111.17537515 A6=109.12637616 A7=109.12637616 A8=109.48299828 A9=109.48299828 A10=111.49263052 A11=111.17537515 A12=111.17537515 D1=180. D2=180. D3=-59.86754763 D4=59.86754763 D5=-57.70466636 D6=57.70466636 D7=122.09693385 D8=-122.09693385 D9=180. D10=-59.86754763 D11=59.86754763 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H10\ESSELMAN\06-Mar-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H10 butane C2h\\0,1\C,-0.016 3252956,0.,-0.0202745502\C,0.0169519338,0.,1.5086282136\C,1.4349739902 ,0.,2.0847051197\C,1.4682512197,0.,3.6136078835\H,2.4933909576,0.,3.99 17157143\H,0.9650009524,0.8820399638,4.0197267766\H,0.9650009524,-0.88 20399638,4.0197267766\H,1.9759407745,-0.8753674096,1.7072755726\H,1.97 59407745,0.8753674096,1.7072755726\H,-0.5240148505,0.8753674096,1.8860 577608\H,-0.5240148505,-0.8753674096,1.8860577608\H,-1.0414650336,0.,- 0.398382381\H,0.4869249716,0.8820399638,-0.4263934432\H,0.4869249716,- 0.8820399638,-0.4263934432\\Version=ES64L-G16RevC.01\State=1-AG\HF=-15 8.5090442\RMSD=5.770e-09\RMSF=2.304e-05\Dipole=0.,0.,0.\Quadrupole=0.1 067611,0.532903,-0.6396641,0.,-0.0291568,0.\PG=C02H [SGH(C4H2),X(H8)]\ \@ The archive entry for this job was punched. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 1 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 6 14:44:03 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/236384/Gau-2726587.chk" ---------------- C4H10 butane C2h ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0163252956,0.,-0.0202745502 C,0,0.0169519338,0.,1.5086282136 C,0,1.4349739902,0.,2.0847051197 C,0,1.4682512197,0.,3.6136078835 H,0,2.4933909576,0.,3.9917157143 H,0,0.9650009524,0.8820399638,4.0197267766 H,0,0.9650009524,-0.8820399638,4.0197267766 H,0,1.9759407745,-0.8753674096,1.7072755726 H,0,1.9759407745,0.8753674096,1.7072755726 H,0,-0.5240148505,0.8753674096,1.8860577608 H,0,-0.5240148505,-0.8753674096,1.8860577608 H,0,-1.0414650336,0.,-0.398382381 H,0,0.4869249716,0.8820399638,-0.4263934432 H,0,0.4869249716,-0.8820399638,-0.4263934432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5306 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0961 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5293 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0961 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.4926 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1754 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.1754 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.6505 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.6505 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.505 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3565 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.483 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.483 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.1264 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.1264 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.0014 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3565 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1264 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.1264 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.483 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.483 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.0014 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4926 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.1754 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1754 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6505 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6505 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.505 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -57.9031 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 57.9031 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -59.8675 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 62.2294 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.0355 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.8675 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -178.0355 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -62.2294 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -57.7047 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.7047 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 57.7047 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -64.5907 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -57.7047 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 64.5907 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) -59.8675 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 59.8675 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 57.9031 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 178.0355 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.2294 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -57.9031 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 62.2294 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -178.0355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.016325 0.000000 -0.020275 2 6 0 0.016952 -0.000000 1.508628 3 6 0 1.434974 0.000000 2.084705 4 6 0 1.468251 -0.000000 3.613608 5 1 0 2.493391 0.000000 3.991716 6 1 0 0.965001 0.882040 4.019727 7 1 0 0.965001 -0.882040 4.019727 8 1 0 1.975941 -0.875367 1.707276 9 1 0 1.975941 0.875367 1.707276 10 1 0 -0.524015 0.875367 1.886058 11 1 0 -0.524015 -0.875367 1.886058 12 1 0 -1.041465 -0.000000 -0.398382 13 1 0 0.486925 0.882040 -0.426393 14 1 0 0.486925 -0.882040 -0.426393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529265 0.000000 3 C 2.556797 1.530572 0.000000 4 C 3.925439 2.556797 1.529265 0.000000 5 H 4.732308 3.506918 2.181040 1.092647 0.000000 6 H 4.250013 2.825315 2.177884 1.093704 1.764867 7 H 4.250013 2.825315 2.177884 1.093704 1.764867 8 H 2.778457 2.154847 1.096069 2.158268 2.500538 9 H 2.778457 2.154847 1.096069 2.158268 2.500538 10 H 2.158268 1.096069 2.154847 2.778457 3.782169 11 H 2.158268 1.096069 2.154847 2.778457 3.782169 12 H 1.092647 2.181040 3.506918 4.732308 5.636326 13 H 1.093704 2.177884 2.825315 4.250013 4.931895 14 H 1.093704 2.177884 2.825315 4.250013 4.931895 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 3.075372 2.523782 0.000000 9 H 2.523782 3.075372 1.750735 0.000000 10 H 2.601875 3.139776 3.057256 2.506340 0.000000 11 H 3.139776 2.601875 2.506340 3.057256 1.750735 12 H 4.931895 4.931895 3.782169 3.782169 2.500538 13 H 4.471749 4.807132 3.139776 2.601875 2.523782 14 H 4.807132 4.471749 2.601875 3.139776 3.075372 11 12 13 14 11 H 0.000000 12 H 2.500538 0.000000 13 H 3.075372 1.764867 0.000000 14 H 2.523782 1.764867 1.764080 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 -0.702575 1.832663 -0.000000 2 6 0 -0.702575 0.303399 -0.000000 3 6 0 0.702575 -0.303399 0.000000 4 6 0 0.702575 -1.832663 0.000000 5 1 0 1.719245 -2.232989 0.000000 6 1 0 0.190607 -2.227735 0.882040 7 1 0 0.190607 -2.227735 -0.882040 8 1 0 1.251627 0.062170 -0.875367 9 1 0 1.251627 0.062170 0.875367 10 1 0 -1.251627 -0.062170 0.875367 11 1 0 -1.251627 -0.062170 -0.875367 12 1 0 -1.719245 2.232989 -0.000000 13 1 0 -0.190607 2.227735 0.882040 14 1 0 -0.190607 2.227735 -0.882040 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5499671 3.6100171 3.3917460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 59 symmetry adapted cartesian basis functions of BU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 55 symmetry adapted basis functions of BU symmetry. 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4280570690 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= 168 RedAO= T EigKep= 2.67D-05 NBF= 55 29 29 55 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 55 29 29 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236384/Gau-2726587.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) (AG) (BG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) 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) = -158.509044229 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 168 NOA= 17 NOB= 17 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.47845370D+02 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. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.43D-14 5.56D-09 XBig12= 3.11D+01 1.86D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.43D-14 5.56D-09 XBig12= 1.98D+00 3.30D-01. 18 vectors produced by pass 2 Test12= 1.43D-14 5.56D-09 XBig12= 4.04D-02 5.15D-02. 18 vectors produced by pass 3 Test12= 1.43D-14 5.56D-09 XBig12= 4.05D-04 3.23D-03. 18 vectors produced by pass 4 Test12= 1.43D-14 5.56D-09 XBig12= 3.33D-06 2.82D-04. 18 vectors produced by pass 5 Test12= 1.43D-14 5.56D-09 XBig12= 9.12D-09 1.58D-05. 10 vectors produced by pass 6 Test12= 1.43D-14 5.56D-09 XBig12= 1.03D-11 4.99D-07. 3 vectors produced by pass 7 Test12= 1.43D-14 5.56D-09 XBig12= 1.19D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 51.24 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) (AG) (BG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16224 -10.16201 -10.15554 -10.15553 -0.79509 Alpha occ. eigenvalues -- -0.72516 -0.63208 -0.57753 -0.47014 -0.42826 Alpha occ. eigenvalues -- -0.42128 -0.41295 -0.37101 -0.35288 -0.33667 Alpha occ. eigenvalues -- -0.32543 -0.32484 Alpha virt. eigenvalues -- 0.00910 0.01966 0.02964 0.03496 0.04996 Alpha virt. eigenvalues -- 0.06509 0.06874 0.07134 0.07841 0.08009 Alpha virt. eigenvalues -- 0.09994 0.10634 0.11870 0.14497 0.15203 Alpha virt. eigenvalues -- 0.15238 0.17931 0.18465 0.18521 0.19317 Alpha virt. eigenvalues -- 0.20205 0.22411 0.22807 0.23588 0.25373 Alpha virt. eigenvalues -- 0.26393 0.28222 0.28242 0.28882 0.39063 Alpha virt. eigenvalues -- 0.40442 0.40858 0.41302 0.44826 0.45472 Alpha virt. eigenvalues -- 0.49610 0.51421 0.52010 0.52642 0.56435 Alpha virt. eigenvalues -- 0.58065 0.58684 0.59978 0.61751 0.62229 Alpha virt. eigenvalues -- 0.63045 0.63955 0.67573 0.69532 0.69708 Alpha virt. eigenvalues -- 0.72462 0.72563 0.73228 0.76922 0.86254 Alpha virt. eigenvalues -- 0.88145 0.89132 0.91088 0.91263 0.91696 Alpha virt. eigenvalues -- 0.99988 1.00258 1.04301 1.06919 1.18514 Alpha virt. eigenvalues -- 1.18794 1.22562 1.22606 1.23448 1.25514 Alpha virt. eigenvalues -- 1.27144 1.32597 1.35276 1.38627 1.46160 Alpha virt. eigenvalues -- 1.47017 1.47585 1.69017 1.69595 1.72144 Alpha virt. eigenvalues -- 1.75123 1.75160 1.75232 1.87061 1.91713 Alpha virt. eigenvalues -- 1.94235 1.98516 2.05813 2.14004 2.15239 Alpha virt. eigenvalues -- 2.16092 2.20506 2.24010 2.26123 2.30829 Alpha virt. eigenvalues -- 2.32869 2.34993 2.35245 2.36916 2.38555 Alpha virt. eigenvalues -- 2.42335 2.45533 2.47175 2.48019 2.54932 Alpha virt. eigenvalues -- 2.63365 2.66330 2.67733 2.67798 2.68150 Alpha virt. eigenvalues -- 2.70430 2.79751 2.83913 2.87914 2.87933 Alpha virt. eigenvalues -- 2.93494 3.16526 3.23291 3.23604 3.24239 Alpha virt. eigenvalues -- 3.25447 3.31068 3.32837 3.34666 3.38650 Alpha virt. eigenvalues -- 3.39152 3.45460 3.49861 3.52814 3.55512 Alpha virt. eigenvalues -- 3.57388 3.58135 3.58425 3.59456 3.63457 Alpha virt. eigenvalues -- 3.64341 3.76108 3.85010 4.20856 4.22437 Alpha virt. eigenvalues -- 4.24171 4.24429 4.24509 4.30420 4.37299 Alpha virt. eigenvalues -- 4.49980 4.55772 23.87731 23.95067 23.98965 Alpha virt. eigenvalues -- 24.07085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181756 0.137479 0.031753 -0.058108 -0.000331 -0.000203 2 C 0.137479 5.016604 0.254762 0.031753 0.017801 -0.014715 3 C 0.031753 0.254762 5.016604 0.137479 -0.039102 -0.045781 4 C -0.058108 0.031753 0.137479 5.181756 0.400121 0.430035 5 H -0.000331 0.017801 -0.039102 0.400121 0.580051 -0.029987 6 H -0.000203 -0.014715 -0.045781 0.430035 -0.029987 0.581408 7 H -0.000203 -0.014715 -0.045781 0.430035 -0.029987 -0.036530 8 H -0.007145 -0.051597 0.432412 -0.036561 -0.005460 0.008294 9 H -0.007145 -0.051597 0.432412 -0.036561 -0.005460 -0.007781 10 H -0.036561 0.432412 -0.051597 -0.007145 -0.000210 0.004099 11 H -0.036561 0.432412 -0.051597 -0.007145 -0.000210 -0.000400 12 H 0.400121 -0.039102 0.017801 -0.000331 0.000016 -0.000009 13 H 0.430035 -0.045781 -0.014715 -0.000203 -0.000009 0.000044 14 H 0.430035 -0.045781 -0.014715 -0.000203 -0.000009 -0.000002 7 8 9 10 11 12 1 C -0.000203 -0.007145 -0.007145 -0.036561 -0.036561 0.400121 2 C -0.014715 -0.051597 -0.051597 0.432412 0.432412 -0.039102 3 C -0.045781 0.432412 0.432412 -0.051597 -0.051597 0.017801 4 C 0.430035 -0.036561 -0.036561 -0.007145 -0.007145 -0.000331 5 H -0.029987 -0.005460 -0.005460 -0.000210 -0.000210 0.000016 6 H -0.036530 0.008294 -0.007781 0.004099 -0.000400 -0.000009 7 H 0.581408 -0.007781 0.008294 -0.000400 0.004099 -0.000009 8 H -0.007781 0.616651 -0.046753 0.009214 -0.009276 -0.000210 9 H 0.008294 -0.046753 0.616651 -0.009276 0.009214 -0.000210 10 H -0.000400 0.009214 -0.009276 0.616651 -0.046753 -0.005460 11 H 0.004099 -0.009276 0.009214 -0.046753 0.616651 -0.005460 12 H -0.000009 -0.000210 -0.000210 -0.005460 -0.005460 0.580051 13 H -0.000002 -0.000400 0.004099 -0.007781 0.008294 -0.029987 14 H 0.000044 0.004099 -0.000400 0.008294 -0.007781 -0.029987 13 14 1 C 0.430035 0.430035 2 C -0.045781 -0.045781 3 C -0.014715 -0.014715 4 C -0.000203 -0.000203 5 H -0.000009 -0.000009 6 H 0.000044 -0.000002 7 H -0.000002 0.000044 8 H -0.000400 0.004099 9 H 0.004099 -0.000400 10 H -0.007781 0.008294 11 H 0.008294 -0.007781 12 H -0.029987 -0.029987 13 H 0.581408 -0.036530 14 H -0.036530 0.581408 Mulliken charges: 1 1 C -0.464922 2 C -0.059938 3 C -0.059938 4 C -0.464922 5 H 0.112777 6 H 0.111528 7 H 0.111528 8 H 0.094514 9 H 0.094514 10 H 0.094514 11 H 0.094514 12 H 0.112777 13 H 0.111528 14 H 0.111528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129090 2 C 0.129090 3 C 0.129090 4 C -0.129090 APT charges: 1 1 C 0.076224 2 C 0.116220 3 C 0.116220 4 C 0.076224 5 H -0.034332 6 H -0.027409 7 H -0.027409 8 H -0.051647 9 H -0.051647 10 H -0.051647 11 H -0.051647 12 H -0.034332 13 H -0.027409 14 H -0.027409 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012926 2 C 0.012926 3 C 0.012926 4 C -0.012926 Electronic spatial extent (au): = 427.4169 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= -28.8254 YY= -29.8319 ZZ= -28.2535 XY= 0.0173 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= -0.8616 ZZ= 0.7168 XY= 0.0173 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= -151.8535 YYYY= -411.8424 ZZZZ= -60.2471 XXXY= 64.6536 XXXZ= -0.0000 YYYX= 70.8915 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.5494 XXZZ= -35.7637 YYZZ= -74.8846 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 25.2183 N-N= 1.304280570690D+02 E-N=-6.270882451375D+02 KE= 1.576708791965D+02 Symmetry AG KE= 7.635610282830D+01 Symmetry BG KE= 4.054912145958D+00 Symmetry AU KE= 3.878163541514D+00 Symmetry BU KE= 7.338170068071D+01 Exact polarizability: 50.101 -3.351 57.539 -0.000 0.000 46.089 Approx polarizability: 67.554 0.454 67.622 -0.000 0.000 66.904 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 --- -13.0475 -8.6781 -4.9982 -0.0008 -0.0003 -0.0002 Low frequencies --- 118.4364 219.8547 256.7188 Diagonal vibrational polarizability: 0.6309095 0.4235776 0.7947789 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 BG Frequencies -- 118.4364 219.8547 256.7187 Red. masses -- 1.9114 1.0612 1.1218 Frc consts -- 0.0158 0.0302 0.0436 IR Inten -- 0.0161 0.0005 0.0000 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 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.15 -0.00 -0.00 -0.04 -0.00 -0.00 0.07 3 6 0.00 0.00 0.15 0.00 0.00 -0.04 -0.00 -0.00 -0.07 4 6 -0.00 -0.00 -0.14 -0.00 0.00 0.03 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.05 -0.00 -0.00 0.45 0.00 0.00 0.39 6 1 -0.14 -0.17 -0.30 -0.35 0.05 -0.15 -0.32 0.05 -0.17 7 1 0.14 0.17 -0.30 0.35 -0.05 -0.15 0.32 -0.05 -0.17 8 1 0.06 0.15 0.25 0.02 -0.03 -0.04 -0.10 -0.04 -0.15 9 1 -0.06 -0.15 0.25 -0.02 0.03 -0.04 0.10 0.04 -0.15 10 1 0.06 0.15 0.25 0.02 -0.03 -0.04 0.10 0.04 0.15 11 1 -0.06 -0.15 0.25 -0.02 0.03 -0.04 -0.10 -0.04 0.15 12 1 0.00 0.00 -0.05 0.00 0.00 0.45 0.00 0.00 -0.39 13 1 0.14 0.17 -0.30 0.35 -0.05 -0.15 -0.32 0.05 0.17 14 1 -0.14 -0.17 -0.30 -0.35 0.05 -0.15 0.32 -0.05 0.17 4 5 6 BU AG AU Frequencies -- 259.0750 424.3477 738.1868 Red. masses -- 2.2470 2.7379 1.0716 Frc consts -- 0.0889 0.2905 0.3440 IR Inten -- 0.0212 0.0000 3.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 -0.11 0.21 0.00 0.00 -0.00 -0.01 2 6 0.18 0.01 0.00 0.03 0.15 -0.00 0.00 0.00 -0.05 3 6 0.18 0.01 -0.00 -0.03 -0.15 -0.00 -0.00 -0.00 -0.05 4 6 -0.15 0.00 -0.00 0.11 -0.21 0.00 -0.00 0.00 -0.01 5 1 -0.26 -0.28 0.00 0.20 0.01 0.00 0.00 0.00 0.06 6 1 -0.27 0.15 -0.00 0.21 -0.33 0.01 0.04 0.18 0.09 7 1 -0.27 0.15 0.00 0.21 -0.33 -0.01 -0.04 -0.18 0.09 8 1 0.22 -0.07 -0.01 0.02 -0.20 0.01 0.34 0.17 0.24 9 1 0.22 -0.07 0.01 0.02 -0.20 -0.01 -0.34 -0.17 0.24 10 1 0.22 -0.07 -0.01 -0.02 0.20 -0.01 0.34 0.17 0.24 11 1 0.22 -0.07 0.01 -0.02 0.20 0.01 -0.34 -0.17 0.24 12 1 -0.26 -0.28 -0.00 -0.20 -0.01 0.00 -0.00 -0.00 0.06 13 1 -0.27 0.15 0.00 -0.21 0.33 0.01 -0.04 -0.18 0.09 14 1 -0.27 0.15 -0.00 -0.21 0.33 -0.01 0.04 0.18 0.09 7 8 9 BG AG AU Frequencies -- 813.6676 838.9145 965.0178 Red. masses -- 1.1260 1.9912 1.1218 Frc consts -- 0.4392 0.8257 0.6155 IR Inten -- 0.0000 0.0000 0.8358 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 0.15 -0.12 0.03 0.03 0.31 0.10 7 1 -0.03 -0.33 0.13 0.15 -0.12 -0.03 -0.03 -0.31 0.10 8 1 0.13 0.28 0.13 -0.10 -0.11 0.01 -0.27 0.23 -0.04 9 1 -0.13 -0.28 0.13 -0.10 -0.11 -0.01 0.27 -0.23 -0.04 10 1 -0.13 -0.28 -0.13 0.10 0.11 -0.01 -0.27 0.23 -0.04 11 1 0.13 0.28 -0.13 0.10 0.11 0.01 0.27 -0.23 -0.04 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 -0.15 0.12 0.03 -0.03 -0.31 0.10 14 1 -0.03 -0.33 -0.13 -0.15 0.12 -0.03 0.03 0.31 0.10 10 11 12 BU BU AG Frequencies -- 980.2153 1012.9123 1058.9627 Red. masses -- 1.4344 2.4736 2.4893 Frc consts -- 0.8120 1.4953 1.6447 IR Inten -- 5.3534 0.2202 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 -0.00 -0.08 -0.15 0.00 -0.04 -0.14 0.00 2 6 0.02 -0.07 -0.00 0.03 0.19 -0.00 -0.11 0.19 0.00 3 6 0.02 -0.07 0.00 0.03 0.19 0.00 0.11 -0.19 0.00 4 6 -0.07 0.09 0.00 -0.08 -0.15 -0.00 0.04 0.14 0.00 5 1 0.09 0.50 -0.00 0.08 0.24 0.00 0.00 0.05 -0.00 6 1 0.14 -0.09 0.04 0.15 -0.38 0.03 -0.01 0.21 0.00 7 1 0.14 -0.09 -0.04 0.15 -0.38 -0.03 -0.01 0.21 -0.00 8 1 0.13 -0.25 -0.00 0.13 0.04 0.00 0.23 -0.35 0.01 9 1 0.13 -0.25 0.00 0.13 0.04 -0.00 0.23 -0.35 -0.01 10 1 0.13 -0.25 -0.00 0.13 0.04 0.00 -0.23 0.35 -0.01 11 1 0.13 -0.25 0.00 0.13 0.04 -0.00 -0.23 0.35 0.01 12 1 0.09 0.50 0.00 0.08 0.24 -0.00 -0.00 -0.05 -0.00 13 1 0.14 -0.09 -0.04 0.15 -0.38 -0.03 0.01 -0.21 0.00 14 1 0.14 -0.09 0.04 0.15 -0.38 0.03 0.01 -0.21 -0.00 13 14 15 AG BG AU Frequencies -- 1168.6724 1210.9589 1291.2202 Red. masses -- 2.0426 1.7541 1.2453 Frc consts -- 1.6437 1.5155 1.2233 IR Inten -- 0.0000 0.0000 0.1707 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 0.07 0.00 0.00 0.00 0.15 0.00 0.00 -0.06 3 6 -0.17 -0.07 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 -0.15 6 1 -0.19 0.26 -0.06 -0.07 -0.31 -0.09 -0.06 -0.20 -0.05 7 1 -0.19 0.26 0.06 0.07 0.31 -0.09 0.06 0.20 -0.05 8 1 -0.21 0.03 0.01 0.25 0.18 0.09 -0.13 0.41 0.02 9 1 -0.21 0.03 -0.01 -0.25 -0.18 0.09 0.13 -0.41 0.02 10 1 0.21 -0.03 -0.01 -0.25 -0.18 -0.09 -0.13 0.41 0.02 11 1 0.21 -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 -0.15 13 1 0.19 -0.26 -0.06 -0.07 -0.31 0.09 0.06 0.20 -0.05 14 1 0.19 -0.26 0.06 0.07 0.31 0.09 -0.06 -0.20 -0.05 16 17 18 BU BG AG Frequencies -- 1326.8373 1334.0012 1393.7766 Red. masses -- 1.3453 1.0698 1.5410 Frc consts -- 1.3955 1.1217 1.7637 IR Inten -- 2.7857 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 -0.02 -0.00 2 6 0.08 -0.07 -0.00 -0.00 0.00 -0.04 -0.07 0.13 0.00 3 6 0.08 -0.07 0.00 -0.00 0.00 0.04 0.07 -0.13 0.00 4 6 -0.06 -0.01 0.00 0.00 0.00 0.03 -0.03 0.02 -0.00 5 1 0.03 0.21 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.00 6 1 0.08 -0.02 0.07 -0.01 -0.10 -0.01 0.10 -0.04 0.04 7 1 0.08 -0.02 -0.07 0.01 0.10 -0.01 0.10 -0.04 -0.04 8 1 -0.24 0.39 -0.01 -0.33 0.36 -0.01 -0.27 0.39 0.00 9 1 -0.24 0.39 0.01 0.33 -0.36 -0.01 -0.27 0.39 -0.00 10 1 -0.24 0.39 -0.01 0.33 -0.36 0.01 0.27 -0.39 -0.00 11 1 -0.24 0.39 0.01 -0.33 0.36 0.01 0.27 -0.39 0.00 12 1 0.03 0.21 0.00 -0.00 -0.00 0.02 0.03 -0.03 -0.00 13 1 0.08 -0.02 -0.07 -0.01 -0.10 0.01 -0.10 0.04 0.04 14 1 0.08 -0.02 0.07 0.01 0.10 0.01 -0.10 0.04 -0.04 19 20 21 AG BU AG Frequencies -- 1413.1636 1414.8661 1488.3119 Red. masses -- 1.2203 1.2369 1.0622 Frc consts -- 1.4358 1.4589 1.3863 IR Inten -- 0.0000 5.4739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.00 0.01 -0.10 -0.00 -0.01 -0.00 -0.00 2 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.04 0.03 -0.00 3 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.04 -0.03 -0.00 4 6 -0.01 -0.10 -0.00 0.01 -0.10 0.00 0.01 0.00 -0.00 5 1 0.17 0.38 -0.00 0.17 0.35 -0.00 0.02 0.06 0.00 6 1 -0.07 0.36 0.15 -0.11 0.37 0.13 -0.09 -0.05 -0.08 7 1 -0.07 0.36 -0.15 -0.11 0.37 -0.13 -0.09 -0.05 0.08 8 1 -0.00 0.04 0.01 0.02 -0.05 -0.01 0.31 0.22 0.30 9 1 -0.00 0.04 -0.01 0.02 -0.05 0.01 0.31 0.22 -0.30 10 1 0.00 -0.04 -0.01 0.02 -0.05 -0.01 -0.31 -0.22 -0.30 11 1 0.00 -0.04 0.01 0.02 -0.05 0.01 -0.31 -0.22 0.30 12 1 -0.17 -0.38 -0.00 0.17 0.35 0.00 -0.02 -0.06 0.00 13 1 0.07 -0.36 0.15 -0.11 0.37 -0.13 0.09 0.05 -0.08 14 1 0.07 -0.36 -0.15 -0.11 0.37 0.13 0.09 0.05 0.08 22 23 24 BU BG AU Frequencies -- 1491.8922 1499.0298 1500.4400 Red. masses -- 1.0481 1.0435 1.0359 Frc consts -- 1.3744 1.3816 1.3741 IR Inten -- 2.5242 0.0000 15.8191 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 -0.09 -0.20 -0.00 -0.00 -0.00 0.50 0.00 0.00 0.50 6 1 0.28 0.10 0.22 0.27 -0.22 0.04 0.26 -0.23 0.03 7 1 0.28 0.10 -0.22 -0.27 0.22 0.04 -0.26 0.23 0.03 8 1 -0.18 -0.16 -0.19 0.02 0.01 0.00 -0.01 0.05 -0.00 9 1 -0.18 -0.16 0.19 -0.02 -0.01 0.00 0.01 -0.05 -0.00 10 1 -0.18 -0.16 -0.19 -0.02 -0.01 -0.00 -0.01 0.05 -0.00 11 1 -0.18 -0.16 0.19 0.02 0.01 -0.00 0.01 -0.05 -0.00 12 1 -0.09 -0.20 0.00 -0.00 -0.00 -0.50 -0.00 -0.00 0.50 13 1 0.28 0.10 -0.22 0.27 -0.22 -0.04 -0.26 0.23 0.03 14 1 0.28 0.10 0.22 -0.27 0.22 -0.04 0.26 -0.23 0.03 25 26 27 AG BU AG Frequencies -- 1504.8965 1512.6751 2997.5268 Red. masses -- 1.0628 1.0884 1.0578 Frc consts -- 1.4182 1.4673 5.5996 IR Inten -- 0.0000 9.8823 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 -0.02 -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 -0.02 -0.00 -0.00 -0.00 0.00 0.00 5 1 -0.12 -0.25 0.00 -0.07 -0.14 0.00 0.07 -0.02 0.00 6 1 0.33 0.13 0.26 0.21 0.09 0.17 -0.01 -0.00 0.01 7 1 0.33 0.13 -0.26 0.21 0.09 -0.17 -0.01 -0.00 -0.01 8 1 0.10 0.01 0.08 0.26 0.15 0.25 -0.24 -0.16 0.41 9 1 0.10 0.01 -0.08 0.26 0.15 -0.25 -0.24 -0.16 -0.41 10 1 -0.10 -0.01 -0.08 0.26 0.15 0.25 0.24 0.16 -0.41 11 1 -0.10 -0.01 0.08 0.26 0.15 -0.25 0.24 0.16 0.41 12 1 0.12 0.25 0.00 -0.07 -0.14 -0.00 -0.07 0.02 0.00 13 1 -0.33 -0.13 0.26 0.21 0.09 -0.17 0.01 0.00 0.01 14 1 -0.33 -0.13 -0.26 0.21 0.09 0.17 0.01 0.00 -0.01 28 29 30 BU BG BU Frequencies -- 3006.0314 3013.8512 3017.2910 Red. masses -- 1.0588 1.1004 1.0363 Frc consts -- 5.6368 5.8891 5.5589 IR Inten -- 44.2561 0.0000 88.6360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.03 0.00 2 6 0.04 0.03 0.00 -0.00 -0.00 0.06 0.01 0.01 -0.00 3 6 0.04 0.03 -0.00 -0.00 -0.00 -0.06 0.01 0.01 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 5 1 -0.02 0.01 0.00 0.00 -0.00 0.00 0.35 -0.12 -0.00 6 1 0.06 0.05 -0.12 0.05 0.03 -0.08 -0.19 -0.14 0.33 7 1 0.06 0.05 0.12 -0.05 -0.03 -0.08 -0.19 -0.14 -0.33 8 1 -0.23 -0.15 0.39 -0.25 -0.17 0.39 -0.06 -0.04 0.10 9 1 -0.23 -0.15 -0.39 0.25 0.17 0.39 -0.06 -0.04 -0.10 10 1 -0.23 -0.15 0.39 0.25 0.17 -0.39 -0.06 -0.04 0.10 11 1 -0.23 -0.15 -0.39 -0.25 -0.17 -0.39 -0.06 -0.04 -0.10 12 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.35 -0.12 0.00 13 1 0.06 0.05 0.12 0.05 0.03 0.08 -0.19 -0.14 -0.33 14 1 0.06 0.05 -0.12 -0.05 -0.03 0.08 -0.19 -0.14 0.33 31 32 33 AG AU BG Frequencies -- 3017.7337 3037.0940 3072.9173 Red. masses -- 1.0356 1.1042 1.1025 Frc consts -- 5.5566 6.0011 6.1340 IR Inten -- 0.0000 19.8548 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.00 -0.00 0.06 2 6 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.00 0.01 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.01 4 6 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.06 5 1 0.32 -0.12 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 6 1 -0.20 -0.15 0.35 0.10 0.07 -0.16 -0.24 -0.17 0.39 7 1 -0.20 -0.15 -0.35 -0.10 -0.07 -0.16 0.24 0.17 0.39 8 1 0.02 0.01 -0.03 -0.23 -0.15 0.36 -0.04 -0.03 0.08 9 1 0.02 0.01 0.03 0.23 0.15 0.36 0.04 0.03 0.08 10 1 -0.02 -0.01 0.03 -0.23 -0.15 0.36 0.04 0.03 -0.08 11 1 -0.02 -0.01 -0.03 0.23 0.15 0.36 -0.04 -0.03 -0.08 12 1 -0.32 0.12 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 13 1 0.20 0.15 0.35 -0.10 -0.07 -0.16 -0.24 -0.17 -0.39 14 1 0.20 0.15 -0.35 0.10 0.07 -0.16 0.24 0.17 -0.39 34 35 36 AU AG BU Frequencies -- 3077.1599 3079.5977 3080.5202 Red. masses -- 1.1023 1.1010 1.1007 Frc consts -- 6.1499 6.1524 6.1540 IR Inten -- 117.7182 0.0000 82.3506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.06 -0.00 0.00 -0.06 0.00 -0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 4 6 -0.00 0.00 -0.06 -0.06 0.00 0.00 -0.06 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 -0.16 0.36 0.10 0.09 -0.20 0.11 0.09 -0.21 7 1 0.22 0.16 0.36 0.10 0.09 0.20 0.11 0.09 0.21 8 1 -0.10 -0.07 0.16 0.02 0.02 -0.03 0.03 0.02 -0.05 9 1 0.10 0.07 0.16 0.02 0.02 0.03 0.03 0.02 0.05 10 1 -0.10 -0.07 0.16 -0.02 -0.02 0.03 0.03 0.02 -0.05 11 1 0.10 0.07 0.16 -0.02 -0.02 -0.03 0.03 0.02 0.05 12 1 -0.00 0.00 -0.01 -0.57 0.22 0.00 0.56 -0.22 -0.00 13 1 0.22 0.16 0.36 -0.10 -0.09 -0.20 0.11 0.09 0.21 14 1 -0.22 -0.16 0.36 -0.10 -0.09 0.20 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 -- 76.634553 499.925940 532.097979 X -0.419691 0.907667 0.000000 Y 0.907667 0.419691 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.13022 0.17325 0.16278 Rotational constants (GHZ): 23.54997 3.61002 3.39175 Zero-point vibrational energy 344744.5 (Joules/Mol) 82.39591 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.40 316.32 369.36 372.75 610.54 (Kelvin) 1062.09 1170.69 1207.01 1388.45 1410.31 1457.35 1523.61 1681.46 1742.30 1857.78 1909.02 1919.33 2005.33 2033.23 2035.68 2141.35 2146.50 2156.77 2158.80 2165.21 2176.40 4312.77 4325.01 4336.26 4341.21 4341.85 4369.70 4421.24 4427.35 4430.85 4432.18 Zero-point correction= 0.131306 (Hartree/Particle) Thermal correction to Energy= 0.137111 Thermal correction to Enthalpy= 0.138055 Thermal correction to Gibbs Free Energy= 0.103913 Sum of electronic and zero-point Energies= -158.377738 Sum of electronic and thermal Energies= -158.371933 Sum of electronic and thermal Enthalpies= -158.370989 Sum of electronic and thermal Free Energies= -158.405131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.038 19.701 71.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.148 Vibrational 84.261 13.739 10.611 Vibration 1 0.609 1.934 3.126 Vibration 2 0.647 1.811 1.960 Vibration 3 0.666 1.751 1.684 Vibration 4 0.668 1.747 1.668 Vibration 5 0.786 1.417 0.877 Q Log10(Q) Ln(Q) Total Bot 0.159685D-47 -47.796735 -110.056049 Total V=0 0.398003D+13 12.599887 29.012311 Vib (Bot) 0.359182D-59 -59.444686 -136.876447 Vib (Bot) 1 0.172608D+01 0.237061 0.545853 Vib (Bot) 2 0.899756D+00 -0.045875 -0.105632 Vib (Bot) 3 0.757807D+00 -0.120441 -0.277326 Vib (Bot) 4 0.750052D+00 -0.124909 -0.287613 Vib (Bot) 5 0.412407D+00 -0.384674 -0.885744 Vib (V=0) 0.895233D+01 0.951936 2.191914 Vib (V=0) 1 0.229704D+01 0.361169 0.831621 Vib (V=0) 2 0.152935D+01 0.184507 0.424842 Vib (V=0) 3 0.140789D+01 0.148570 0.342095 Vib (V=0) 4 0.140143D+01 0.146572 0.337494 Vib (V=0) 5 0.114814D+01 0.059993 0.138139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240474 16.671808 Rotational 0.255550D+05 4.407477 10.148590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003094 -0.000000000 0.000007688 2 6 -0.000080652 0.000000000 -0.000053289 3 6 0.000080652 -0.000000000 0.000053289 4 6 0.000003094 -0.000000000 -0.000007688 5 1 -0.000013834 0.000000000 0.000004705 6 1 -0.000002756 0.000004751 0.000008447 7 1 -0.000002756 -0.000004751 0.000008447 8 1 0.000005974 0.000001657 -0.000024928 9 1 0.000005974 -0.000001657 -0.000024928 10 1 -0.000005974 -0.000001657 0.000024928 11 1 -0.000005974 0.000001657 0.000024928 12 1 0.000013834 -0.000000000 -0.000004705 13 1 0.000002756 0.000004751 -0.000008447 14 1 0.000002756 -0.000004751 -0.000008447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080652 RMS 0.000023042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076590 RMS 0.000014032 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 --- 0.00205 0.00233 0.00280 0.03260 0.03758 Eigenvalues --- 0.03859 0.03934 0.04527 0.04534 0.04558 Eigenvalues --- 0.04581 0.06983 0.07214 0.09738 0.11987 Eigenvalues --- 0.12064 0.12068 0.13016 0.13667 0.15693 Eigenvalues --- 0.15908 0.17850 0.22448 0.27488 0.28493 Eigenvalues --- 0.30035 0.31793 0.31999 0.32779 0.32815 Eigenvalues --- 0.32850 0.33027 0.33035 0.33292 0.34025 Eigenvalues --- 0.34129 Angle between quadratic step and forces= 35.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014257 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.56D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88989 0.00001 0.00000 -0.00002 -0.00002 2.88987 R2 2.06480 -0.00001 0.00000 -0.00003 -0.00003 2.06477 R3 2.06680 0.00001 0.00000 0.00003 0.00003 2.06683 R4 2.06680 0.00001 0.00000 0.00003 0.00003 2.06683 R5 2.89236 0.00008 0.00000 0.00036 0.00036 2.89273 R6 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130 R7 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130 R8 2.88989 0.00001 0.00000 -0.00002 -0.00002 2.88987 R9 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130 R10 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130 R11 2.06480 -0.00001 0.00000 -0.00003 -0.00003 2.06477 R12 2.06680 0.00001 0.00000 0.00003 0.00003 2.06683 R13 2.06680 0.00001 0.00000 0.00003 0.00003 2.06683 A1 1.94591 0.00001 0.00000 0.00014 0.00014 1.94605 A2 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A3 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A4 1.87886 -0.00001 0.00000 -0.00005 -0.00005 1.87880 A5 1.87886 -0.00001 0.00000 -0.00005 -0.00005 1.87880 A6 1.87632 -0.00001 0.00000 -0.00006 -0.00006 1.87626 A7 1.97844 -0.00003 0.00000 -0.00015 -0.00015 1.97830 A8 1.91084 0.00002 0.00000 0.00024 0.00024 1.91108 A9 1.91084 0.00002 0.00000 0.00024 0.00024 1.91108 A10 1.90461 0.00000 0.00000 -0.00010 -0.00010 1.90451 A11 1.90461 0.00000 0.00000 -0.00010 -0.00010 1.90451 A12 1.85007 -0.00001 0.00000 -0.00014 -0.00014 1.84993 A13 1.97844 -0.00003 0.00000 -0.00015 -0.00015 1.97830 A14 1.90461 0.00000 0.00000 -0.00010 -0.00010 1.90451 A15 1.90461 0.00000 0.00000 -0.00010 -0.00010 1.90451 A16 1.91084 0.00002 0.00000 0.00024 0.00024 1.91108 A17 1.91084 0.00002 0.00000 0.00024 0.00024 1.91108 A18 1.85007 -0.00001 0.00000 -0.00014 -0.00014 1.84993 A19 1.94591 0.00001 0.00000 0.00014 0.00014 1.94605 A20 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A21 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A22 1.87886 -0.00001 0.00000 -0.00005 -0.00005 1.87880 A23 1.87886 -0.00001 0.00000 -0.00005 -0.00005 1.87880 A24 1.87632 -0.00001 0.00000 -0.00006 -0.00006 1.87626 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01060 -0.00000 0.00000 -0.00005 -0.00005 -1.01065 D3 1.01060 0.00000 0.00000 0.00005 0.00005 1.01065 D4 -1.04489 0.00000 0.00000 0.00003 0.00003 -1.04486 D5 1.08611 -0.00000 0.00000 -0.00003 -0.00003 1.08608 D6 3.10731 0.00000 0.00000 0.00008 0.00008 3.10739 D7 1.04489 -0.00000 0.00000 -0.00003 -0.00003 1.04486 D8 -3.10731 -0.00000 0.00000 -0.00008 -0.00008 -3.10739 D9 -1.08611 0.00000 0.00000 0.00003 0.00003 -1.08608 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00714 0.00001 0.00000 0.00014 0.00014 -1.00700 D12 1.00714 -0.00001 0.00000 -0.00014 -0.00014 1.00700 D13 1.00714 -0.00001 0.00000 -0.00014 -0.00014 1.00700 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12732 -0.00002 0.00000 -0.00028 -0.00028 -1.12760 D16 -1.00714 0.00001 0.00000 0.00014 0.00014 -1.00700 D17 1.12732 0.00002 0.00000 0.00028 0.00028 1.12760 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 -1.04489 0.00000 0.00000 0.00003 0.00003 -1.04486 D21 1.04489 -0.00000 0.00000 -0.00003 -0.00003 1.04486 D22 1.01060 0.00000 0.00000 0.00005 0.00005 1.01065 D23 3.10731 0.00000 0.00000 0.00008 0.00008 3.10739 D24 -1.08611 0.00000 0.00000 0.00003 0.00003 -1.08608 D25 -1.01060 -0.00000 0.00000 -0.00005 -0.00005 -1.01065 D26 1.08611 -0.00000 0.00000 -0.00003 -0.00003 1.08608 D27 -3.10731 -0.00000 0.00000 -0.00008 -0.00008 -3.10739 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.183223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5306 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.4926 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1754 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1754 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6505 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6505 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.505 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3565 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.483 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.483 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1264 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1264 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3565 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1264 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1264 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.483 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.483 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0014 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4926 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1754 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1754 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6505 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6505 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.505 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -57.9031 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 57.9031 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -59.8675 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.2294 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.0355 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.8675 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.0355 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.2294 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.7047 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.7047 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.7047 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -64.5907 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.7047 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 64.5907 -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) -59.8675 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.8675 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 57.9031 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 178.0355 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.2294 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -57.9031 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.2294 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -178.0355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). 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LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 3 minutes 59.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 0.7 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 6 14:48:04 2025.