Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199576/Gau-605387.inp" -scrdir="/scratch/webmo-1704971/199576/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 605389. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 19-Jan-2025 ****************************************** ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; ------------------------------------------------- C6H10 2,3-dimethyl-1,3-butadiene C2 perpendicular ------------------------------------------------- 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 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 2 B8 1 A7 7 D6 0 H 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 H 9 B11 2 A10 3 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Variables: B1 1.33149 B2 1.49911 B3 1.33149 B4 1.08399 B5 1.08377 B6 1.08377 B7 1.08399 B8 1.50708 B9 1.09387 B10 1.09474 B11 1.09114 B12 1.50708 B13 1.09474 B14 1.09114 B15 1.09387 A1 121.37457 A2 121.37457 A3 121.68715 A4 121.40686 A5 121.40686 A6 121.68715 A7 122.39891 A8 110.67357 A9 110.91591 A10 111.49337 A11 122.39891 A12 110.91591 A13 111.49337 A14 110.67357 D1 -108.0104 D2 1.10705 D3 -179.44926 D4 -179.44926 D5 1.10705 D6 -0.09187 D7 -61.00822 D8 56.93277 D9 177.96292 D10 -179.53557 D11 -122.45564 D12 -1.42548 D13 119.60337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 estimate D2E/DX2 ! ! R2 R(1,7) 1.0838 estimate D2E/DX2 ! ! R3 R(1,8) 1.084 estimate D2E/DX2 ! ! R4 R(2,3) 1.4991 estimate D2E/DX2 ! ! R5 R(2,9) 1.5071 estimate D2E/DX2 ! ! R6 R(3,4) 1.3315 estimate D2E/DX2 ! ! R7 R(3,13) 1.5071 estimate D2E/DX2 ! ! R8 R(4,5) 1.084 estimate D2E/DX2 ! ! R9 R(4,6) 1.0838 estimate D2E/DX2 ! ! R10 R(9,10) 1.0939 estimate D2E/DX2 ! ! R11 R(9,11) 1.0947 estimate D2E/DX2 ! ! R12 R(9,12) 1.0911 estimate D2E/DX2 ! ! R13 R(13,14) 1.0947 estimate D2E/DX2 ! ! R14 R(13,15) 1.0911 estimate D2E/DX2 ! ! R15 R(13,16) 1.0939 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.4069 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.6871 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.9038 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3746 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.3989 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.2236 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3746 estimate D2E/DX2 ! ! A8 A(2,3,13) 116.2236 estimate D2E/DX2 ! ! A9 A(4,3,13) 122.3989 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6871 estimate D2E/DX2 ! ! A11 A(3,4,6) 121.4069 estimate D2E/DX2 ! ! A12 A(5,4,6) 116.9038 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.6736 estimate D2E/DX2 ! ! A14 A(2,9,11) 110.9159 estimate D2E/DX2 ! ! A15 A(2,9,12) 111.4934 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.4672 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6258 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.4958 estimate D2E/DX2 ! ! A19 A(3,13,14) 110.9159 estimate D2E/DX2 ! ! A20 A(3,13,15) 111.4934 estimate D2E/DX2 ! ! A21 A(3,13,16) 110.6736 estimate D2E/DX2 ! ! A22 A(14,13,15) 108.4958 estimate D2E/DX2 ! ! A23 A(14,13,16) 106.4672 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.6258 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.4493 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.0919 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 1.107 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.5356 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.0104 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 72.5944 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 72.5944 estimate D2E/DX2 ! ! D8 D(9,2,3,13) -106.8007 estimate D2E/DX2 ! ! D9 D(1,2,9,10) 119.6034 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -122.4556 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -1.4255 estimate D2E/DX2 ! ! D12 D(3,2,9,10) -61.0082 estimate D2E/DX2 ! ! D13 D(3,2,9,11) 56.9328 estimate D2E/DX2 ! ! D14 D(3,2,9,12) 177.9629 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.107 estimate D2E/DX2 ! ! D16 D(2,3,4,6) -179.4493 estimate D2E/DX2 ! ! D17 D(13,3,4,5) -179.5356 estimate D2E/DX2 ! ! D18 D(13,3,4,6) -0.0919 estimate D2E/DX2 ! ! D19 D(2,3,13,14) 56.9328 estimate D2E/DX2 ! ! D20 D(2,3,13,15) 177.9629 estimate D2E/DX2 ! ! D21 D(2,3,13,16) -61.0082 estimate D2E/DX2 ! ! D22 D(4,3,13,14) -122.4556 estimate D2E/DX2 ! ! D23 D(4,3,13,15) -1.4255 estimate D2E/DX2 ! ! D24 D(4,3,13,16) 119.6034 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= 73 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.331495 3 6 0 1.279915 0.000000 2.111979 4 6 0 1.688776 -1.081103 2.772983 5 1 0 1.122905 -2.005545 2.757998 6 1 0 2.609544 -1.078956 3.344595 7 1 0 -0.924942 0.008891 -0.564765 8 1 0 0.922224 -0.017821 -0.569398 9 6 0 -1.272402 0.014271 2.139002 10 1 0 -1.337559 -0.874889 2.772792 11 1 0 -1.298666 0.877498 2.811758 12 1 0 -2.153440 0.049411 1.496252 13 6 0 2.059036 1.290058 2.113404 14 1 0 1.446398 2.116205 2.488381 15 1 0 2.955070 1.215263 2.731561 16 1 0 2.357616 1.562003 1.096823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331495 0.000000 3 C 2.469542 1.499113 0.000000 4 C 3.422015 2.469542 1.331495 0.000000 5 H 3.590220 2.705188 2.112867 1.083987 0.000000 6 H 4.377234 3.467915 2.109834 1.083770 1.847365 7 H 1.083770 2.109834 3.467915 4.377234 4.392310 8 H 1.083987 2.112867 2.705188 3.590220 3.881093 9 C 2.488884 1.507077 2.552501 3.220303 3.193793 10 H 3.200448 2.152169 2.837830 3.033352 2.707856 11 H 3.219087 2.155856 2.812255 3.572454 3.765479 12 H 2.622693 2.160299 3.488480 4.203657 4.068081 13 C 3.220303 2.552501 1.507077 2.488884 3.486093 14 H 3.572454 2.812255 2.155856 3.219087 4.143207 15 H 4.203657 3.488480 2.160299 2.622693 3.705555 16 H 3.033352 2.837830 2.152169 3.200448 4.124490 6 7 8 9 10 6 H 0.000000 7 H 5.381366 0.000000 8 H 4.392310 1.847365 0.000000 9 C 4.209288 2.726008 3.486093 0.000000 10 H 3.993523 3.477155 4.124490 1.093865 0.000000 11 H 4.402923 3.506431 4.143207 1.094737 1.753252 12 H 5.232170 2.399717 3.705555 1.091142 1.774696 13 C 2.726008 4.209288 3.193793 3.567459 4.081500 14 H 3.506431 4.402923 3.765479 3.454282 4.096090 15 H 2.399717 5.232170 4.068081 4.434527 4.774632 16 H 3.477155 3.993523 2.707856 4.081500 4.733037 11 12 13 14 15 11 H 0.000000 12 H 1.773957 0.000000 13 C 3.454282 4.434527 0.000000 14 H 3.028919 4.267879 1.094737 0.000000 15 H 4.267879 5.383500 1.091142 1.773957 0.000000 16 H 4.096090 4.774632 1.093865 1.753252 1.774696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001680 1.387149 -0.753865 2 6 0 0.043362 0.748301 -0.085751 3 6 0 -0.043362 -0.748301 -0.085751 4 6 0 -1.001680 -1.387149 -0.753865 5 1 0 -1.743302 -0.852419 -1.336178 6 1 0 -1.070102 -2.468736 -0.747044 7 1 0 1.070102 2.468736 -0.747044 8 1 0 1.743302 0.852419 -1.336178 9 6 0 -1.001680 1.475916 0.720316 10 1 0 -2.003715 1.259180 0.338880 11 1 0 -0.989152 1.146806 1.764337 12 1 0 -0.845435 2.555535 0.695809 13 6 0 1.001680 -1.475916 0.720316 14 1 0 0.989152 -1.146806 1.764337 15 1 0 0.845435 -2.555535 0.695809 16 1 0 2.003715 -1.259180 0.338880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7542691 2.7555573 2.3748464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3899021527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.25D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694267459 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18432 -10.18403 -10.16782 -10.16782 -10.15801 Alpha occ. eigenvalues -- -10.15800 -0.83217 -0.76134 -0.69401 -0.68645 Alpha occ. eigenvalues -- -0.59115 -0.50663 -0.47431 -0.44859 -0.43972 Alpha occ. eigenvalues -- -0.41761 -0.40655 -0.40560 -0.37291 -0.37175 Alpha occ. eigenvalues -- -0.33277 -0.27050 -0.24602 Alpha virt. eigenvalues -- -0.01125 0.00299 0.01019 0.02087 0.02913 Alpha virt. eigenvalues -- 0.03436 0.04854 0.05093 0.05748 0.06795 Alpha virt. eigenvalues -- 0.06952 0.08495 0.08601 0.09229 0.10246 Alpha virt. eigenvalues -- 0.11283 0.12174 0.12677 0.13447 0.14945 Alpha virt. eigenvalues -- 0.15267 0.17310 0.17537 0.17634 0.19412 Alpha virt. eigenvalues -- 0.19876 0.20740 0.20979 0.21275 0.21711 Alpha virt. eigenvalues -- 0.22354 0.23630 0.24850 0.25371 0.26221 Alpha virt. eigenvalues -- 0.27487 0.28856 0.32217 0.35447 0.36671 Alpha virt. eigenvalues -- 0.38634 0.40903 0.43039 0.44327 0.45799 Alpha virt. eigenvalues -- 0.47269 0.47607 0.50272 0.51816 0.53014 Alpha virt. eigenvalues -- 0.53364 0.54600 0.56837 0.58011 0.58496 Alpha virt. eigenvalues -- 0.59737 0.61567 0.61616 0.62721 0.63567 Alpha virt. eigenvalues -- 0.65931 0.66387 0.66675 0.67271 0.68862 Alpha virt. eigenvalues -- 0.69171 0.69784 0.70397 0.74553 0.76009 Alpha virt. eigenvalues -- 0.76278 0.78287 0.78750 0.82851 0.83359 Alpha virt. eigenvalues -- 0.86179 0.86736 0.88056 0.89729 0.96153 Alpha virt. eigenvalues -- 0.96567 1.05141 1.06865 1.08245 1.09956 Alpha virt. eigenvalues -- 1.10484 1.13371 1.14519 1.16636 1.17099 Alpha virt. eigenvalues -- 1.23145 1.24213 1.28796 1.29312 1.31010 Alpha virt. eigenvalues -- 1.32282 1.35524 1.38843 1.44637 1.44836 Alpha virt. eigenvalues -- 1.47307 1.49419 1.54129 1.54913 1.55455 Alpha virt. eigenvalues -- 1.58278 1.61111 1.73770 1.74034 1.77716 Alpha virt. eigenvalues -- 1.79090 1.85059 1.85187 1.93636 1.93877 Alpha virt. eigenvalues -- 1.98502 1.99154 2.05645 2.05759 2.15945 Alpha virt. eigenvalues -- 2.16012 2.20234 2.21186 2.23969 2.24619 Alpha virt. eigenvalues -- 2.33584 2.33613 2.34327 2.36267 2.38011 Alpha virt. eigenvalues -- 2.38107 2.44562 2.45270 2.49519 2.49985 Alpha virt. eigenvalues -- 2.63663 2.64427 2.69570 2.70936 2.79204 Alpha virt. eigenvalues -- 2.79879 2.81838 2.82535 2.84271 2.88690 Alpha virt. eigenvalues -- 2.89984 2.91957 2.96366 2.96952 3.05518 Alpha virt. eigenvalues -- 3.12722 3.14533 3.15979 3.17816 3.21038 Alpha virt. eigenvalues -- 3.25842 3.27928 3.28686 3.30206 3.32898 Alpha virt. eigenvalues -- 3.34903 3.37072 3.41460 3.43965 3.43969 Alpha virt. eigenvalues -- 3.48650 3.52149 3.54388 3.55857 3.60088 Alpha virt. eigenvalues -- 3.64502 3.65315 3.69101 3.71329 3.73270 Alpha virt. eigenvalues -- 3.75118 3.78859 3.81127 3.82291 3.88098 Alpha virt. eigenvalues -- 3.91425 3.99021 4.07233 4.17516 4.19913 Alpha virt. eigenvalues -- 4.21836 4.22191 4.25694 4.32744 4.36812 Alpha virt. eigenvalues -- 4.55321 4.84624 5.00332 23.78081 23.81586 Alpha virt. eigenvalues -- 23.98152 24.07507 24.16682 24.25588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188042 0.522716 -0.019111 0.027091 0.012729 -0.003901 2 C 0.522716 4.930238 0.163692 -0.019111 0.003855 0.033952 3 C -0.019111 0.163692 4.930238 0.522716 -0.039531 -0.023550 4 C 0.027091 -0.019111 0.522716 5.188042 0.396979 0.368191 5 H 0.012729 0.003855 -0.039531 0.396979 0.577913 -0.040454 6 H -0.003901 0.033952 -0.023550 0.368191 -0.040454 0.587656 7 H 0.368191 -0.023550 0.033952 -0.003901 -0.000154 0.000042 8 H 0.396979 -0.039531 0.003855 0.012729 0.000276 -0.000154 9 C -0.131222 0.438530 -0.183377 -0.044077 -0.016438 0.007321 10 H 0.011105 -0.027553 -0.038352 0.008331 0.001362 -0.000268 11 H -0.002779 -0.044880 0.017675 -0.008496 0.000228 -0.000016 12 H -0.001377 -0.061861 0.032290 0.000184 -0.000273 0.000034 13 C -0.044077 -0.183377 0.438530 -0.131222 0.013530 -0.019022 14 H -0.008496 0.017675 -0.044880 -0.002779 -0.000457 0.000411 15 H 0.000184 0.032290 -0.061861 -0.001377 0.000236 0.003629 16 H 0.008331 -0.038352 -0.027553 0.011105 -0.000415 0.000293 7 8 9 10 11 12 1 C 0.368191 0.396979 -0.131222 0.011105 -0.002779 -0.001377 2 C -0.023550 -0.039531 0.438530 -0.027553 -0.044880 -0.061861 3 C 0.033952 0.003855 -0.183377 -0.038352 0.017675 0.032290 4 C -0.003901 0.012729 -0.044077 0.008331 -0.008496 0.000184 5 H -0.000154 0.000276 -0.016438 0.001362 0.000228 -0.000273 6 H 0.000042 -0.000154 0.007321 -0.000268 -0.000016 0.000034 7 H 0.587656 -0.040454 -0.019022 0.000293 0.000411 0.003629 8 H -0.040454 0.577913 0.013530 -0.000415 -0.000457 0.000236 9 C -0.019022 0.013530 5.309291 0.417759 0.402116 0.391006 10 H 0.000293 -0.000415 0.417759 0.574856 -0.038476 -0.028161 11 H 0.000411 -0.000457 0.402116 -0.038476 0.580716 -0.027311 12 H 0.003629 0.000236 0.391006 -0.028161 -0.027311 0.574671 13 C 0.007321 -0.016438 -0.073737 -0.008247 -0.001537 0.006409 14 H -0.000016 0.000228 -0.001537 0.000054 0.000337 -0.000248 15 H 0.000034 -0.000273 0.006409 0.000029 -0.000248 0.000026 16 H -0.000268 0.001362 -0.008247 0.000063 0.000054 0.000029 13 14 15 16 1 C -0.044077 -0.008496 0.000184 0.008331 2 C -0.183377 0.017675 0.032290 -0.038352 3 C 0.438530 -0.044880 -0.061861 -0.027553 4 C -0.131222 -0.002779 -0.001377 0.011105 5 H 0.013530 -0.000457 0.000236 -0.000415 6 H -0.019022 0.000411 0.003629 0.000293 7 H 0.007321 -0.000016 0.000034 -0.000268 8 H -0.016438 0.000228 -0.000273 0.001362 9 C -0.073737 -0.001537 0.006409 -0.008247 10 H -0.008247 0.000054 0.000029 0.000063 11 H -0.001537 0.000337 -0.000248 0.000054 12 H 0.006409 -0.000248 0.000026 0.000029 13 C 5.309291 0.402116 0.391006 0.417759 14 H 0.402116 0.580716 -0.027311 -0.038476 15 H 0.391006 -0.027311 0.574671 -0.028161 16 H 0.417759 -0.038476 -0.028161 0.574856 Mulliken charges: 1 1 C -0.324405 2 C 0.295265 3 C 0.295265 4 C -0.324405 5 H 0.090613 6 H 0.085837 7 H 0.085837 8 H 0.090613 9 C -0.508307 10 H 0.127620 11 H 0.122662 12 H 0.110716 13 C -0.508307 14 H 0.122662 15 H 0.110716 16 H 0.127620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147955 2 C 0.295265 3 C 0.295265 4 C -0.147955 9 C -0.147309 13 C -0.147309 Electronic spatial extent (au): = 649.3535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.4827 Tot= 0.4827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8002 YY= -37.4728 ZZ= -40.2033 XY= -0.7298 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0252 YY= 1.3526 ZZ= -1.3778 XY= -0.7298 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.4330 XYY= 0.0000 XXY= 0.0000 XXZ= -3.9934 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2809 XYZ= -2.2562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.8091 YYYY= -458.6975 ZZZZ= -174.3924 XXXY= 4.6954 XXXZ= -0.0000 YYYX= 14.8687 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -129.4268 XXZZ= -70.6440 YYZZ= -116.8929 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.8837 N-N= 2.243899021527D+02 E-N=-9.920345013596D+02 KE= 2.335571684005D+02 Symmetry A KE= 1.181659622946D+02 Symmetry B KE= 1.153912061059D+02 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 0.000385084 0.000417956 0.000163044 2 6 -0.000081322 -0.000625446 0.000245511 3 6 0.000300377 0.000046224 -0.000604738 4 6 -0.000569982 0.000070948 0.000140170 5 1 0.000057700 0.000021040 0.000055087 6 1 0.000240943 0.000000722 0.000154505 7 1 -0.000243628 0.000006377 -0.000150102 8 1 -0.000074229 0.000022664 -0.000027981 9 6 -0.000012543 0.000020473 0.000044738 10 1 -0.000004432 0.000000574 -0.000014832 11 1 -0.000003564 -0.000004472 -0.000012932 12 1 0.000000937 -0.000000819 -0.000005670 13 6 -0.000013680 0.000048866 -0.000001735 14 1 0.000009082 -0.000010118 0.000003884 15 1 0.000001385 -0.000005321 0.000001862 16 1 0.000007872 -0.000009671 0.000009190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625446 RMS 0.000193586 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379129 RMS 0.000095955 Search for a saddle point. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00672 0.00672 0.00778 0.01417 0.01417 Eigenvalues --- 0.02995 0.02995 0.02995 0.02995 0.07075 Eigenvalues --- 0.07075 0.07275 0.07275 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.31646 0.31646 0.32471 Eigenvalues --- 0.34271 0.34271 0.34370 0.34370 0.34681 Eigenvalues --- 0.34681 0.35517 0.35517 0.35543 0.35543 Eigenvalues --- 0.59154 0.59154 Eigenvectors required to have negative eigenvalues: D20 D21 D19 D23 D24 1 0.28868 0.28868 0.28868 0.28868 0.28868 D22 D14 D12 D13 D11 1 0.28868 -0.28868 -0.28868 -0.28868 -0.28868 RFO step: Lambda0=6.723360024D-03 Lambda=-4.04002647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02484259 RMS(Int)= 0.00018908 Iteration 2 RMS(Cart)= 0.00025371 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 7.31D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51616 0.00001 0.00000 0.00002 0.00002 2.51618 R2 2.04803 0.00029 0.00000 0.00081 -0.00449 2.04354 R3 2.04844 -0.00005 0.00000 -0.00014 0.00667 2.05511 R4 2.83291 -0.00010 0.00000 -0.00030 0.00075 2.83366 R5 2.84796 0.00002 0.00000 0.00007 0.00007 2.84804 R6 2.51616 0.00001 0.00000 0.00002 0.00002 2.51618 R7 2.84796 0.00002 0.00000 0.00007 0.00007 2.84804 R8 2.04844 -0.00005 0.00000 -0.00014 0.00667 2.05511 R9 2.04803 0.00029 0.00000 0.00081 -0.00449 2.04354 R10 2.06711 -0.00001 0.00000 -0.00002 -0.00002 2.06708 R11 2.06875 -0.00001 0.00000 -0.00003 -0.00003 2.06872 R12 2.06196 0.00000 0.00000 0.00001 0.00001 2.06197 R13 2.06875 -0.00001 0.00000 -0.00003 -0.00003 2.06872 R14 2.06196 0.00000 0.00000 0.00001 0.00001 2.06197 R15 2.06711 -0.00001 0.00000 -0.00002 -0.00002 2.06708 A1 2.11895 -0.00004 0.00000 -0.00026 0.00398 2.12293 A2 2.12384 0.00009 0.00000 0.00054 -0.00286 2.12098 A3 2.04036 -0.00004 0.00000 -0.00027 -0.00148 2.03887 A4 2.11839 -0.00003 0.00000 -0.00015 0.00102 2.11941 A5 2.13626 0.00000 0.00000 -0.00002 -0.00003 2.13623 A6 2.02848 0.00003 0.00000 0.00008 -0.00115 2.02733 A7 2.11839 -0.00003 0.00000 -0.00015 0.00102 2.11941 A8 2.02848 0.00003 0.00000 0.00008 -0.00115 2.02733 A9 2.13626 0.00000 0.00000 -0.00002 -0.00003 2.13623 A10 2.12384 0.00009 0.00000 0.00054 -0.00286 2.12098 A11 2.11895 -0.00004 0.00000 -0.00026 0.00398 2.12293 A12 2.04036 -0.00004 0.00000 -0.00027 -0.00148 2.03887 A13 1.93162 0.00000 0.00000 0.00001 0.00001 1.93163 A14 1.93585 0.00000 0.00000 0.00005 0.00005 1.93590 A15 1.94593 -0.00001 0.00000 -0.00010 -0.00010 1.94583 A16 1.85820 0.00001 0.00000 0.00011 0.00011 1.85831 A17 1.89588 -0.00000 0.00000 -0.00005 -0.00005 1.89583 A18 1.89361 0.00000 0.00000 -0.00002 -0.00002 1.89359 A19 1.93585 0.00000 0.00000 0.00005 0.00005 1.93590 A20 1.94593 -0.00001 0.00000 -0.00010 -0.00010 1.94583 A21 1.93162 0.00000 0.00000 0.00001 0.00001 1.93163 A22 1.89361 0.00000 0.00000 -0.00002 -0.00002 1.89359 A23 1.85820 0.00001 0.00000 0.00011 0.00011 1.85831 A24 1.89588 -0.00000 0.00000 -0.00005 -0.00005 1.89583 D1 -3.13198 0.00008 0.00000 0.00524 -0.00518 -3.13716 D2 -0.00160 -0.00007 0.00000 -0.00501 -0.01685 -0.01846 D3 0.01932 0.00005 0.00000 0.00450 0.01637 0.03569 D4 -3.13349 -0.00009 0.00000 -0.00574 0.00469 -3.12879 D5 -1.88514 -0.00038 0.00000 -0.04062 -0.04540 -1.93054 D6 1.26701 -0.00024 0.00000 -0.03097 -0.03442 1.23259 D7 1.26701 -0.00024 0.00000 -0.03097 -0.03442 1.23259 D8 -1.86402 -0.00011 0.00000 -0.02133 -0.02344 -1.88746 D9 2.08747 0.00006 0.00000 0.02405 0.02405 2.11152 D10 -2.13725 0.00007 0.00000 0.02422 0.02422 -2.11303 D11 -0.02488 0.00007 0.00000 0.02417 0.02417 -0.00071 D12 -1.06479 -0.00008 0.00000 0.01430 0.01296 -1.05183 D13 0.99366 -0.00006 0.00000 0.01447 0.01314 1.00680 D14 3.10604 -0.00007 0.00000 0.01442 0.01308 3.11912 D15 0.01932 0.00005 0.00000 0.00450 0.01637 0.03569 D16 -3.13198 0.00008 0.00000 0.00524 -0.00518 -3.13716 D17 -3.13349 -0.00009 0.00000 -0.00574 0.00469 -3.12879 D18 -0.00160 -0.00007 0.00000 -0.00501 -0.01685 -0.01846 D19 0.99366 -0.00006 0.00000 -0.02436 0.01314 1.00680 D20 3.10604 -0.00007 0.00000 -0.02441 0.01308 3.11912 D21 -1.06479 -0.00008 0.00000 -0.02453 0.01296 -1.05183 D22 -2.13725 0.00007 0.00000 -0.01461 0.02422 -2.11303 D23 -0.02488 0.00007 0.00000 -0.01466 0.02417 -0.00071 D24 2.08747 0.00006 0.00000 -0.01478 0.02405 2.11152 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.059476 0.001800 NO RMS Displacement 0.021408 0.001200 NO Predicted change in Energy= 4.130480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002376 0.024554 0.000065 2 6 0 -0.000130 -0.000959 1.331327 3 6 0 1.280547 -0.000369 2.111324 4 6 0 1.678530 -1.072282 2.793618 5 1 0 1.106651 -1.997242 2.783688 6 1 0 2.599439 -1.074102 3.360487 7 1 0 -0.924013 0.028298 -0.565611 8 1 0 0.923435 0.013652 -0.570418 9 6 0 -1.271232 -0.002794 2.141076 10 1 0 -1.323387 -0.892007 2.775971 11 1 0 -1.308002 0.860838 2.812790 12 1 0 -2.153723 0.019696 1.499748 13 6 0 2.065897 1.285886 2.098159 14 1 0 1.461918 2.116513 2.477209 15 1 0 2.968939 1.209055 2.705785 16 1 0 2.353597 1.552274 1.076994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331508 0.000000 3 C 2.470612 1.499509 0.000000 4 C 3.439830 2.470612 1.331508 0.000000 5 H 3.614714 2.705450 2.114194 1.087518 0.000000 6 H 4.389638 3.467980 2.110163 1.081397 1.847512 7 H 1.081397 2.110163 3.467980 4.389638 4.409559 8 H 1.087518 2.114194 2.705450 3.614714 3.915008 9 C 2.488909 1.507116 2.551953 3.204794 3.169400 10 H 3.207929 2.152202 2.831474 3.007376 2.669585 11 H 3.211767 2.155912 2.816792 3.557624 3.741659 12 H 2.622473 2.160268 3.488357 4.189591 4.043090 13 C 3.204794 2.551953 1.507116 2.488909 3.488414 14 H 3.557624 2.816792 2.155912 3.211767 4.140426 15 H 4.189591 3.488357 2.160268 2.622473 3.708709 16 H 3.007376 2.831474 2.152202 3.207929 4.131192 6 7 8 9 10 6 H 0.000000 7 H 5.389271 0.000000 8 H 4.409559 1.847512 0.000000 9 C 4.197232 2.729044 3.488414 0.000000 10 H 3.970312 3.488930 4.131192 1.093852 0.000000 11 H 4.394549 3.500595 4.140426 1.094720 1.753299 12 H 5.220277 2.403741 3.708709 1.091145 1.774657 13 C 2.729044 4.197232 3.169400 3.577564 4.085326 14 H 3.500595 4.394549 3.741659 3.474846 4.110763 15 H 2.403741 5.220277 4.043090 4.445955 4.779482 16 H 3.488930 3.970312 2.669585 4.085326 4.730882 11 12 13 14 15 11 H 0.000000 12 H 1.773934 0.000000 13 C 3.474846 4.445955 0.000000 14 H 3.059704 4.292427 1.094720 0.000000 15 H 4.292427 5.395439 1.091145 1.773934 0.000000 16 H 4.110763 4.779482 1.093852 1.753299 1.774657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013990 1.389220 -0.734577 2 6 0 0.042243 0.748564 -0.087909 3 6 0 -0.042243 -0.748564 -0.087909 4 6 0 -1.013990 -1.389220 -0.734577 5 1 0 -1.762236 -0.852259 -1.312934 6 1 0 -1.080367 -2.468576 -0.733389 7 1 0 1.080367 2.468576 -0.733389 8 1 0 1.762236 0.852259 -1.312934 9 6 0 -1.013990 1.473623 0.705853 10 1 0 -2.011834 1.244120 0.320952 11 1 0 -1.004105 1.154218 1.752894 12 1 0 -0.867639 2.554387 0.672271 13 6 0 1.013990 -1.473623 0.705853 14 1 0 1.004105 -1.154218 1.752894 15 1 0 0.867639 -2.554387 0.672271 16 1 0 2.011834 -1.244120 0.320952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7517198 2.7794337 2.3582357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4053326146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.20D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000782 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -234.694263773 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0049 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 0.004063176 -0.000981525 -0.000401804 2 6 -0.000029996 0.000306534 0.000629069 3 6 -0.000320559 0.000620399 -0.000054193 4 6 -0.002692998 -0.002641481 -0.001845150 5 1 0.001086787 0.002029268 0.000500229 6 1 0.001384579 0.000355949 0.001165039 7 1 -0.001659303 0.000370473 -0.000714519 8 1 -0.002041624 0.000495498 0.001065607 9 6 -0.000134472 -0.000476346 -0.000084422 10 1 -0.000087713 0.000045986 -0.000043173 11 1 0.000089276 -0.000004423 -0.000009610 12 1 -0.000017076 0.000042322 -0.000005131 13 6 0.000371064 -0.000149248 -0.000303565 14 1 -0.000067419 -0.000053373 -0.000026235 15 1 -0.000005500 0.000017374 0.000042154 16 1 0.000061777 0.000022593 0.000085705 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063176 RMS 0.001067496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302309 RMS 0.000565313 Search for a saddle point. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00169 0.00672 0.00734 0.01417 0.01455 Eigenvalues --- 0.02987 0.02995 0.02995 0.03055 0.07070 Eigenvalues --- 0.07075 0.07275 0.07275 0.15836 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.24951 0.24997 Eigenvalues --- 0.24998 0.24998 0.31643 0.31646 0.32470 Eigenvalues --- 0.34271 0.34271 0.34366 0.34370 0.34681 Eigenvalues --- 0.34681 0.35480 0.35517 0.35536 0.35543 Eigenvalues --- 0.59151 0.59154 Eigenvectors required to have negative eigenvalues: D5 D6 D7 D8 D10 1 -0.45274 -0.44962 -0.44962 -0.44650 0.12912 D22 D9 D24 D19 D13 1 0.12912 0.12856 0.12856 0.12610 0.12610 RFO step: Lambda0=1.838635412D-04 Lambda=-1.15547205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09017436 RMS(Int)= 0.00153971 Iteration 2 RMS(Cart)= 0.00291129 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 ClnCor: largest displacement from symmetrization is 5.64D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51618 0.00005 0.00000 -0.00018 -0.00018 2.51601 R2 2.04354 0.00179 0.00000 0.00588 0.00588 2.04942 R3 2.05511 -0.00230 0.00000 -0.00757 -0.00757 2.04754 R4 2.83366 -0.00038 0.00000 -0.00077 -0.00077 2.83289 R5 2.84804 0.00005 0.00000 -0.00035 -0.00035 2.84768 R6 2.51618 0.00005 0.00000 -0.00018 -0.00018 2.51601 R7 2.84804 0.00005 0.00000 -0.00035 -0.00035 2.84768 R8 2.05511 -0.00230 0.00000 -0.00757 -0.00757 2.04754 R9 2.04354 0.00179 0.00000 0.00588 0.00588 2.04942 R10 2.06708 -0.00006 0.00000 0.00037 0.00037 2.06745 R11 2.06872 -0.00001 0.00000 0.00008 0.00008 2.06880 R12 2.06197 0.00002 0.00000 -0.00011 -0.00011 2.06186 R13 2.06872 -0.00001 0.00000 0.00008 0.00008 2.06880 R14 2.06197 0.00002 0.00000 -0.00011 -0.00011 2.06186 R15 2.06708 -0.00006 0.00000 0.00037 0.00037 2.06745 A1 2.12293 -0.00046 0.00000 -0.00745 -0.00750 2.11543 A2 2.12098 0.00042 0.00000 0.00497 0.00492 2.12590 A3 2.03887 0.00006 0.00000 0.00297 0.00292 2.04179 A4 2.11941 -0.00022 0.00000 -0.00194 -0.00194 2.11747 A5 2.13623 -0.00017 0.00000 0.00144 0.00144 2.13767 A6 2.02733 0.00038 0.00000 0.00053 0.00053 2.02786 A7 2.11941 -0.00022 0.00000 -0.00194 -0.00194 2.11747 A8 2.02733 0.00038 0.00000 0.00053 0.00053 2.02786 A9 2.13623 -0.00017 0.00000 0.00144 0.00144 2.13767 A10 2.12098 0.00042 0.00000 0.00497 0.00492 2.12590 A11 2.12293 -0.00046 0.00000 -0.00745 -0.00750 2.11543 A12 2.03887 0.00006 0.00000 0.00297 0.00292 2.04179 A13 1.93163 0.00014 0.00000 -0.00214 -0.00214 1.92949 A14 1.93590 -0.00015 0.00000 0.00222 0.00222 1.93812 A15 1.94583 0.00001 0.00000 -0.00009 -0.00009 1.94574 A16 1.85831 0.00001 0.00000 -0.00014 -0.00014 1.85817 A17 1.89583 -0.00004 0.00000 0.00014 0.00014 1.89596 A18 1.89359 0.00004 0.00000 0.00001 0.00001 1.89360 A19 1.93590 -0.00015 0.00000 0.00222 0.00222 1.93812 A20 1.94583 0.00001 0.00000 -0.00009 -0.00009 1.94574 A21 1.93163 0.00014 0.00000 -0.00214 -0.00214 1.92949 A22 1.89359 0.00004 0.00000 0.00001 0.00001 1.89360 A23 1.85831 0.00001 0.00000 -0.00014 -0.00014 1.85817 A24 1.89583 -0.00004 0.00000 0.00014 0.00014 1.89596 D1 -3.13716 0.00030 0.00000 0.01193 0.01193 -3.12523 D2 -0.01846 0.00034 0.00000 0.01406 0.01406 -0.00440 D3 0.03569 -0.00043 0.00000 -0.00763 -0.00762 0.02807 D4 -3.12879 -0.00039 0.00000 -0.00549 -0.00550 -3.13429 D5 -1.93054 -0.00034 0.00000 0.13062 0.13062 -1.79992 D6 1.23259 -0.00037 0.00000 0.12860 0.12860 1.36119 D7 1.23259 -0.00037 0.00000 0.12860 0.12860 1.36119 D8 -1.88746 -0.00039 0.00000 0.12658 0.12659 -1.76088 D9 2.11152 -0.00004 0.00000 -0.05572 -0.05572 2.05581 D10 -2.11303 -0.00004 0.00000 -0.05584 -0.05585 -2.16888 D11 -0.00071 -0.00008 0.00000 -0.05436 -0.05436 -0.05507 D12 -1.05183 -0.00002 0.00000 -0.05372 -0.05372 -1.10555 D13 1.00680 -0.00001 0.00000 -0.05385 -0.05385 0.95295 D14 3.11912 -0.00006 0.00000 -0.05237 -0.05237 3.06675 D15 0.03569 -0.00043 0.00000 -0.00763 -0.00762 0.02807 D16 -3.13716 0.00030 0.00000 0.01193 0.01193 -3.12523 D17 -3.12879 -0.00039 0.00000 -0.00549 -0.00550 -3.13429 D18 -0.01846 0.00034 0.00000 0.01406 0.01406 -0.00440 D19 1.00680 -0.00001 0.00000 -0.05385 -0.05385 0.95295 D20 3.11912 -0.00006 0.00000 -0.05237 -0.05237 3.06675 D21 -1.05183 -0.00002 0.00000 -0.05372 -0.05372 -1.10555 D22 -2.11303 -0.00004 0.00000 -0.05584 -0.05585 -2.16888 D23 -0.00071 -0.00008 0.00000 -0.05436 -0.05436 -0.05507 D24 2.11152 -0.00004 0.00000 -0.05572 -0.05572 2.05581 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.273380 0.001800 NO RMS Displacement 0.090089 0.001200 NO Predicted change in Energy= 4.292215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004783 -0.066092 -0.002321 2 6 0 0.002110 -0.014702 1.328084 3 6 0 1.286527 -0.008359 2.101087 4 6 0 1.726100 -1.101054 2.721941 5 1 0 1.189241 -2.040912 2.672508 6 1 0 2.647940 -1.090321 3.293128 7 1 0 -0.934718 -0.055421 -0.560234 8 1 0 0.912071 -0.131014 -0.576042 9 6 0 -1.263930 0.066460 2.141345 10 1 0 -1.363684 -0.812273 2.785407 11 1 0 -1.250010 0.937330 2.804590 12 1 0 -2.145836 0.132156 1.502286 13 6 0 2.025591 1.303902 2.152013 14 1 0 1.379430 2.104793 2.525579 15 1 0 2.906069 1.241981 2.793415 16 1 0 2.343973 1.604541 1.149423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331415 0.000000 3 C 2.468833 1.499099 0.000000 4 C 3.389499 2.468833 1.331415 0.000000 5 H 3.532749 2.705971 2.113588 1.083510 0.000000 6 H 4.352697 3.466810 2.108329 1.084509 1.848403 7 H 1.084509 2.108329 3.466810 4.352697 4.347872 8 H 1.083510 2.113588 2.705971 3.532749 3.778573 9 C 2.489643 1.506930 2.551871 3.261971 3.277377 10 H 3.189800 2.150652 2.852751 3.103898 2.835441 11 H 3.230510 2.157369 2.797010 3.608194 3.851923 12 H 2.624357 2.159997 3.487036 4.242670 4.149022 13 C 3.261971 2.551871 1.506930 2.489643 3.486857 14 H 3.608194 2.797010 2.157369 3.230510 4.152666 15 H 4.242670 3.487036 2.159997 2.624357 3.706683 16 H 3.103898 2.852751 2.150652 3.189800 4.116129 6 7 8 9 10 6 H 0.000000 7 H 5.362355 0.000000 8 H 4.347872 1.848403 0.000000 9 C 4.238805 2.724292 3.486857 0.000000 10 H 4.053173 3.456899 4.116129 1.094047 0.000000 11 H 4.420865 3.522358 4.152666 1.094761 1.753397 12 H 5.261354 2.399162 3.706683 1.091087 1.774855 13 C 2.724292 4.238805 3.277377 3.514587 4.045561 14 H 3.522358 4.420865 3.851923 3.360028 4.012662 15 H 2.399162 5.261354 4.149022 4.381316 4.738229 16 H 3.456899 4.053173 2.835441 4.045561 4.718490 11 12 13 14 15 11 H 0.000000 12 H 1.773924 0.000000 13 C 3.360028 4.381316 0.000000 14 H 2.890462 4.167244 1.094761 0.000000 15 H 4.167244 5.331085 1.091087 1.773924 0.000000 16 H 4.012662 4.738229 1.094047 1.753397 1.774855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966112 1.392409 -0.801138 2 6 0 0.039754 0.748495 -0.094101 3 6 0 -0.039754 -0.748495 -0.094101 4 6 0 -0.966112 -1.392409 -0.801138 5 1 0 -1.679964 -0.864362 -1.422085 6 1 0 -1.031369 -2.474872 -0.787911 7 1 0 1.031369 2.474872 -0.787911 8 1 0 1.679964 0.864362 -1.422085 9 6 0 -0.966112 1.467892 0.767025 10 1 0 -1.982716 1.278623 0.409767 11 1 0 -0.928198 1.107764 1.800162 12 1 0 -0.792354 2.545052 0.769358 13 6 0 0.966112 -1.467892 0.767025 14 1 0 0.928198 -1.107764 1.800162 15 1 0 0.792354 -2.545052 0.769358 16 1 0 1.982716 -1.278623 0.409767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7463094 2.6927066 2.4301131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3537054901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.34D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000537 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -234.694234855 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0049 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 -0.000787277 -0.000159973 0.000311102 2 6 0.000706911 0.000354724 -0.000571838 3 6 -0.000574580 -0.000704631 0.000354829 4 6 0.000623536 0.000592933 -0.000042584 5 1 -0.000182650 -0.000105889 -0.000046101 6 1 -0.000115136 -0.000231078 0.000079502 7 1 0.000183575 0.000050111 -0.000191736 8 1 0.000215033 0.000020262 -0.000007004 9 6 0.000064547 0.000096032 0.000236227 10 1 0.000026710 0.000011874 0.000059231 11 1 -0.000017584 0.000001286 -0.000136317 12 1 -0.000042792 -0.000055003 -0.000001636 13 6 -0.000172546 0.000189537 -0.000059120 14 1 0.000055514 -0.000101578 0.000074117 15 1 0.000062514 0.000002852 -0.000030707 16 1 -0.000045776 0.000038539 -0.000027965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787277 RMS 0.000282232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423617 RMS 0.000150918 Search for a saddle point. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00269 0.00672 0.00768 0.01417 0.01459 Eigenvalues --- 0.02987 0.02995 0.02995 0.03057 0.07070 Eigenvalues --- 0.07075 0.07275 0.07275 0.15823 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24951 0.24982 Eigenvalues --- 0.24998 0.24999 0.31643 0.31646 0.32469 Eigenvalues --- 0.34270 0.34271 0.34366 0.34370 0.34681 Eigenvalues --- 0.34681 0.35476 0.35517 0.35536 0.35543 Eigenvalues --- 0.59151 0.59154 Eigenvectors required to have negative eigenvalues: D5 D6 D7 D8 D10 1 0.47664 0.47021 0.47021 0.46378 -0.10191 D22 D9 D24 D11 D23 1 -0.10191 -0.10177 -0.10177 -0.09686 -0.09686 RFO step: Lambda0=1.162078519D-05 Lambda=-2.12871003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01868808 RMS(Int)= 0.00008248 Iteration 2 RMS(Cart)= 0.00013718 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 5.27D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51601 -0.00011 0.00000 -0.00008 -0.00008 2.51593 R2 2.04942 -0.00006 0.00000 -0.00032 -0.00032 2.04911 R3 2.04754 0.00018 0.00000 0.00065 0.00065 2.04818 R4 2.83289 -0.00014 0.00000 -0.00043 -0.00043 2.83245 R5 2.84768 0.00006 0.00000 0.00027 0.00027 2.84795 R6 2.51601 -0.00011 0.00000 -0.00008 -0.00008 2.51593 R7 2.84768 0.00006 0.00000 0.00027 0.00027 2.84795 R8 2.04754 0.00018 0.00000 0.00065 0.00065 2.04818 R9 2.04942 -0.00006 0.00000 -0.00032 -0.00032 2.04911 R10 2.06745 0.00002 0.00000 -0.00007 -0.00007 2.06738 R11 2.06880 -0.00008 0.00000 -0.00021 -0.00021 2.06859 R12 2.06186 0.00003 0.00000 0.00011 0.00011 2.06196 R13 2.06880 -0.00008 0.00000 -0.00021 -0.00021 2.06859 R14 2.06186 0.00003 0.00000 0.00011 0.00011 2.06196 R15 2.06745 0.00002 0.00000 -0.00007 -0.00007 2.06738 A1 2.11543 0.00042 0.00000 0.00310 0.00310 2.11854 A2 2.12590 -0.00032 0.00000 -0.00204 -0.00204 2.12386 A3 2.04179 -0.00010 0.00000 -0.00104 -0.00104 2.04076 A4 2.11747 0.00032 0.00000 0.00122 0.00122 2.11870 A5 2.13767 0.00008 0.00000 -0.00021 -0.00021 2.13747 A6 2.02786 -0.00040 0.00000 -0.00100 -0.00100 2.02687 A7 2.11747 0.00032 0.00000 0.00122 0.00122 2.11870 A8 2.02786 -0.00040 0.00000 -0.00100 -0.00100 2.02687 A9 2.13767 0.00008 0.00000 -0.00021 -0.00021 2.13747 A10 2.12590 -0.00032 0.00000 -0.00204 -0.00204 2.12386 A11 2.11543 0.00042 0.00000 0.00310 0.00310 2.11854 A12 2.04179 -0.00010 0.00000 -0.00104 -0.00104 2.04076 A13 1.92949 0.00001 0.00000 0.00083 0.00083 1.93032 A14 1.93812 -0.00006 0.00000 -0.00104 -0.00104 1.93708 A15 1.94574 0.00003 0.00000 0.00017 0.00017 1.94592 A16 1.85817 0.00003 0.00000 0.00022 0.00022 1.85840 A17 1.89596 -0.00001 0.00000 -0.00002 -0.00002 1.89594 A18 1.89360 -0.00001 0.00000 -0.00016 -0.00016 1.89343 A19 1.93812 -0.00006 0.00000 -0.00104 -0.00104 1.93708 A20 1.94574 0.00003 0.00000 0.00017 0.00017 1.94592 A21 1.92949 0.00001 0.00000 0.00083 0.00083 1.93032 A22 1.89360 -0.00001 0.00000 -0.00016 -0.00016 1.89343 A23 1.85817 0.00003 0.00000 0.00022 0.00022 1.85840 A24 1.89596 -0.00001 0.00000 -0.00002 -0.00002 1.89594 D1 -3.12523 0.00005 0.00000 0.00034 0.00034 -3.12489 D2 -0.00440 0.00007 0.00000 0.00156 0.00156 -0.00284 D3 0.02807 -0.00004 0.00000 -0.00288 -0.00288 0.02519 D4 -3.13429 -0.00002 0.00000 -0.00166 -0.00166 -3.13595 D5 -1.79992 0.00016 0.00000 -0.02247 -0.02247 -1.82239 D6 1.36119 0.00014 0.00000 -0.02362 -0.02362 1.33757 D7 1.36119 0.00014 0.00000 -0.02362 -0.02362 1.33757 D8 -1.76088 0.00011 0.00000 -0.02477 -0.02477 -1.78565 D9 2.05581 0.00006 0.00000 0.01763 0.01763 2.07344 D10 -2.16888 0.00007 0.00000 0.01778 0.01778 -2.15109 D11 -0.05507 0.00004 0.00000 0.01698 0.01698 -0.03810 D12 -1.10555 0.00009 0.00000 0.01882 0.01882 -1.08674 D13 0.95295 0.00010 0.00000 0.01897 0.01896 0.97191 D14 3.06675 0.00007 0.00000 0.01816 0.01816 3.08491 D15 0.02807 -0.00004 0.00000 -0.00288 -0.00288 0.02519 D16 -3.12523 0.00005 0.00000 0.00034 0.00034 -3.12489 D17 -3.13429 -0.00002 0.00000 -0.00166 -0.00166 -3.13595 D18 -0.00440 0.00007 0.00000 0.00156 0.00156 -0.00284 D19 0.95295 0.00010 0.00000 0.01897 0.01896 0.97191 D20 3.06675 0.00007 0.00000 0.01816 0.01816 3.08491 D21 -1.10555 0.00009 0.00000 0.01882 0.01882 -1.08674 D22 -2.16888 0.00007 0.00000 0.01778 0.01778 -2.15109 D23 -0.05507 0.00004 0.00000 0.01698 0.01698 -0.03810 D24 2.05581 0.00006 0.00000 0.01763 0.01763 2.07344 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.055313 0.001800 NO RMS Displacement 0.018697 0.001200 NO Predicted change in Energy=-4.828663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003650 -0.049630 -0.002794 2 6 0 0.002265 -0.011969 1.328032 3 6 0 1.285064 -0.007634 2.103284 4 6 0 1.717173 -1.096910 2.735194 5 1 0 1.171735 -2.032641 2.694732 6 1 0 2.637431 -1.089351 3.308662 7 1 0 -0.931427 -0.037306 -0.563931 8 1 0 0.915380 -0.101744 -0.574984 9 6 0 -1.264929 0.053395 2.141181 10 1 0 -1.351910 -0.823524 2.789491 11 1 0 -1.263374 0.927633 2.799941 12 1 0 -2.147910 0.103348 1.502085 13 6 0 2.032921 1.300223 2.141793 14 1 0 1.396520 2.104637 2.524117 15 1 0 2.922079 1.233937 2.770760 16 1 0 2.338720 1.598548 1.134645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331372 0.000000 3 C 2.469436 1.498869 0.000000 4 C 3.399207 2.469436 1.331372 0.000000 5 H 3.548311 2.705300 2.112654 1.083851 0.000000 6 H 4.361430 3.468105 2.109964 1.084342 1.847964 7 H 1.084342 2.109964 3.468105 4.361430 4.361598 8 H 1.083851 2.112654 2.705300 3.548311 3.805933 9 C 2.489592 1.507071 2.551004 3.250997 3.255041 10 H 3.195868 2.151342 2.844325 3.081714 2.799951 11 H 3.224480 2.156667 2.802604 3.603696 3.834585 12 H 2.624102 2.160287 3.486985 4.230845 4.123699 13 C 3.250997 2.551004 1.507071 2.489592 3.486455 14 H 3.603696 2.802604 2.156667 3.224480 4.146891 15 H 4.230845 3.486985 2.160287 2.624102 3.706753 16 H 3.081714 2.844325 2.151342 3.195868 4.120832 6 7 8 9 10 6 H 0.000000 7 H 5.370338 0.000000 8 H 4.361598 1.847964 0.000000 9 C 4.230519 2.727101 3.486455 0.000000 10 H 4.031754 3.469925 4.120832 1.094010 0.000000 11 H 4.420781 3.515243 4.146891 1.094651 1.753425 12 H 5.252213 2.401673 3.706753 1.091144 1.774858 13 C 2.727101 4.230519 3.255041 3.525677 4.048073 14 H 3.515243 4.420781 3.834585 3.381944 4.024726 15 H 2.401673 5.252213 4.123699 4.395576 4.743467 16 H 3.469925 4.031754 2.799951 4.048073 4.714414 11 12 13 14 15 11 H 0.000000 12 H 1.773776 0.000000 13 C 3.381944 4.395576 0.000000 14 H 2.921721 4.196748 1.094651 0.000000 15 H 4.196748 5.347201 1.091144 1.773776 0.000000 16 H 4.024726 4.743467 1.094010 1.753425 1.774858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975312 1.391912 -0.789387 2 6 0 0.040798 0.748323 -0.092947 3 6 0 -0.040798 -0.748323 -0.092947 4 6 0 -0.975312 -1.391912 -0.789387 5 1 0 -1.696841 -0.861401 -1.399869 6 1 0 -1.043713 -2.474024 -0.777100 7 1 0 1.043713 2.474024 -0.777100 8 1 0 1.696841 0.861401 -1.399869 9 6 0 -0.975312 1.468457 0.755694 10 1 0 -1.989022 1.264997 0.398126 11 1 0 -0.936448 1.121240 1.793089 12 1 0 -0.812103 2.547279 0.745600 13 6 0 0.975312 -1.468457 0.755694 14 1 0 0.936448 -1.121240 1.793089 15 1 0 0.812103 -2.547279 0.745600 16 1 0 1.989022 -1.264997 0.398126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7466726 2.7095421 2.4165597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3704567073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.36D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000174 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -234.694240916 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0049 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 -0.000057300 0.000078898 0.000104383 2 6 0.000077133 -0.000027450 -0.000219493 3 6 0.000018301 -0.000224894 0.000062992 4 6 -0.000024546 0.000137518 0.000029836 5 1 -0.000005777 -0.000023138 -0.000017200 6 1 -0.000005376 -0.000025164 -0.000023541 7 1 0.000024058 -0.000024233 -0.000007094 8 1 0.000021433 -0.000018259 -0.000008474 9 6 -0.000019901 -0.000015742 0.000073607 10 1 0.000029182 0.000026698 0.000006162 11 1 -0.000019754 0.000047055 -0.000017509 12 1 -0.000006088 -0.000005384 -0.000001144 13 6 0.000001367 0.000064751 -0.000043212 14 1 -0.000001867 0.000010114 0.000052964 15 1 0.000007966 0.000000420 -0.000001934 16 1 -0.000038829 -0.000001191 0.000009657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224894 RMS 0.000060556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090014 RMS 0.000033780 Search for a saddle point. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00184 0.00564 0.00672 0.01417 0.01462 Eigenvalues --- 0.02988 0.02995 0.02995 0.03065 0.07068 Eigenvalues --- 0.07075 0.07275 0.07275 0.15801 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24909 0.24960 Eigenvalues --- 0.24998 0.24999 0.31636 0.31646 0.32469 Eigenvalues --- 0.34269 0.34271 0.34365 0.34370 0.34680 Eigenvalues --- 0.34681 0.35466 0.35517 0.35536 0.35543 Eigenvalues --- 0.59129 0.59154 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D22 1 -0.47175 -0.46248 -0.46248 -0.45321 0.11557 D10 D24 D9 D23 D11 1 0.11557 0.11499 0.11499 0.10853 0.10853 RFO step: Lambda0=7.286198096D-07 Lambda=-2.82597261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499132 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.64D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51593 -0.00009 0.00000 -0.00018 -0.00018 2.51575 R2 2.04911 -0.00002 0.00000 -0.00011 -0.00011 2.04899 R3 2.04818 0.00002 0.00000 0.00013 0.00013 2.04831 R4 2.83245 -0.00001 0.00000 -0.00003 -0.00003 2.83243 R5 2.84795 0.00005 0.00000 0.00024 0.00024 2.84819 R6 2.51593 -0.00009 0.00000 -0.00018 -0.00018 2.51575 R7 2.84795 0.00005 0.00000 0.00024 0.00024 2.84819 R8 2.04818 0.00002 0.00000 0.00013 0.00013 2.04831 R9 2.04911 -0.00002 0.00000 -0.00011 -0.00011 2.04899 R10 2.06738 -0.00002 0.00000 -0.00012 -0.00012 2.06726 R11 2.06859 0.00003 0.00000 0.00012 0.00012 2.06871 R12 2.06196 0.00001 0.00000 0.00003 0.00003 2.06199 R13 2.06859 0.00003 0.00000 0.00012 0.00012 2.06871 R14 2.06196 0.00001 0.00000 0.00003 0.00003 2.06199 R15 2.06738 -0.00002 0.00000 -0.00012 -0.00012 2.06726 A1 2.11854 0.00003 0.00000 0.00041 0.00041 2.11894 A2 2.12386 -0.00002 0.00000 -0.00019 -0.00019 2.12368 A3 2.04076 -0.00001 0.00000 -0.00023 -0.00023 2.04053 A4 2.11870 0.00004 0.00000 0.00021 0.00021 2.11891 A5 2.13747 0.00005 0.00000 0.00009 0.00009 2.13756 A6 2.02687 -0.00009 0.00000 -0.00032 -0.00032 2.02655 A7 2.11870 0.00004 0.00000 0.00021 0.00021 2.11891 A8 2.02687 -0.00009 0.00000 -0.00032 -0.00032 2.02655 A9 2.13747 0.00005 0.00000 0.00009 0.00009 2.13756 A10 2.12386 -0.00002 0.00000 -0.00019 -0.00019 2.12368 A11 2.11854 0.00003 0.00000 0.00041 0.00041 2.11894 A12 2.04076 -0.00001 0.00000 -0.00023 -0.00023 2.04053 A13 1.93032 -0.00001 0.00000 0.00015 0.00015 1.93047 A14 1.93708 -0.00000 0.00000 -0.00028 -0.00028 1.93680 A15 1.94592 0.00001 0.00000 0.00003 0.00003 1.94595 A16 1.85840 0.00001 0.00000 0.00013 0.00013 1.85853 A17 1.89594 0.00001 0.00000 0.00020 0.00020 1.89614 A18 1.89343 -0.00001 0.00000 -0.00023 -0.00023 1.89321 A19 1.93708 -0.00000 0.00000 -0.00028 -0.00028 1.93680 A20 1.94592 0.00001 0.00000 0.00003 0.00003 1.94595 A21 1.93032 -0.00001 0.00000 0.00015 0.00015 1.93047 A22 1.89343 -0.00001 0.00000 -0.00023 -0.00023 1.89321 A23 1.85840 0.00001 0.00000 0.00013 0.00013 1.85853 A24 1.89594 0.00001 0.00000 0.00020 0.00020 1.89614 D1 -3.12489 -0.00002 0.00000 -0.00071 -0.00071 -3.12559 D2 -0.00284 -0.00003 0.00000 -0.00158 -0.00158 -0.00442 D3 0.02519 0.00002 0.00000 0.00060 0.00060 0.02579 D4 -3.13595 0.00001 0.00000 -0.00028 -0.00028 -3.13623 D5 -1.82239 0.00003 0.00000 -0.00602 -0.00602 -1.82841 D6 1.33757 0.00004 0.00000 -0.00520 -0.00520 1.33237 D7 1.33757 0.00004 0.00000 -0.00520 -0.00520 1.33237 D8 -1.78565 0.00005 0.00000 -0.00439 -0.00439 -1.79004 D9 2.07344 0.00003 0.00000 0.00830 0.00830 2.08174 D10 -2.15109 0.00004 0.00000 0.00838 0.00838 -2.14271 D11 -0.03810 0.00002 0.00000 0.00792 0.00792 -0.03017 D12 -1.08674 0.00003 0.00000 0.00747 0.00747 -1.07927 D13 0.97191 0.00003 0.00000 0.00755 0.00755 0.97947 D14 3.08491 0.00001 0.00000 0.00710 0.00710 3.09201 D15 0.02519 0.00002 0.00000 0.00060 0.00060 0.02579 D16 -3.12489 -0.00002 0.00000 -0.00071 -0.00071 -3.12559 D17 -3.13595 0.00001 0.00000 -0.00028 -0.00028 -3.13623 D18 -0.00284 -0.00003 0.00000 -0.00158 -0.00158 -0.00442 D19 0.97191 0.00003 0.00000 0.00755 0.00755 0.97947 D20 3.08491 0.00001 0.00000 0.00710 0.00710 3.09201 D21 -1.08674 0.00003 0.00000 0.00747 0.00747 -1.07927 D22 -2.15109 0.00004 0.00000 0.00838 0.00838 -2.14271 D23 -0.03810 0.00002 0.00000 0.00792 0.00792 -0.03017 D24 2.07344 0.00003 0.00000 0.00830 0.00830 2.08174 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017107 0.001800 NO RMS Displacement 0.004992 0.001200 NO Predicted change in Energy=-1.048531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003029 -0.045705 -0.003126 2 6 0 0.002470 -0.011720 1.327705 3 6 0 1.284874 -0.007923 2.103586 4 6 0 1.714827 -1.096273 2.738356 5 1 0 1.167932 -2.031299 2.699414 6 1 0 2.635063 -1.089449 3.311753 7 1 0 -0.930404 -0.033654 -0.564817 8 1 0 0.916369 -0.095645 -0.575051 9 6 0 -1.265023 0.050933 2.140837 10 1 0 -1.347803 -0.823552 2.792864 11 1 0 -1.267380 0.928110 2.795779 12 1 0 -2.148335 0.094295 1.501693 13 6 0 2.034323 1.299229 2.139995 14 1 0 1.400818 2.103389 2.527801 15 1 0 2.927028 1.231031 2.763735 16 1 0 2.334360 1.599245 1.131687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331277 0.000000 3 C 2.469485 1.498855 0.000000 4 C 3.401536 2.469485 1.331277 0.000000 5 H 3.552106 2.705289 2.112519 1.083921 0.000000 6 H 4.363182 3.468212 2.110065 1.084281 1.847841 7 H 1.084281 2.110065 3.468212 4.363182 4.364493 8 H 1.083921 2.112519 2.705289 3.552106 3.812107 9 C 2.489688 1.507198 2.550848 3.248479 3.250687 10 H 3.198597 2.151511 2.841011 3.075231 2.792186 11 H 3.221920 2.156627 2.805226 3.604855 3.833814 12 H 2.624199 2.160434 3.487069 4.227388 4.117076 13 C 3.248479 2.550848 1.507198 2.489688 3.486546 14 H 3.604855 2.805226 2.156627 3.221920 4.144795 15 H 4.227388 3.487069 2.160434 2.624199 3.706933 16 H 3.075231 2.841011 2.151511 3.198597 4.123005 6 7 8 9 10 6 H 0.000000 7 H 5.371690 0.000000 8 H 4.364493 1.847841 0.000000 9 C 4.228734 2.727579 3.486546 0.000000 10 H 4.025316 3.474505 4.123005 1.093945 0.000000 11 H 4.423328 3.511716 4.144795 1.094712 1.753509 12 H 5.249616 2.402123 3.706933 1.091158 1.774942 13 C 2.727579 4.228734 3.250687 3.527595 4.046135 14 H 3.511716 4.423328 3.833814 3.386595 4.023947 15 H 2.402123 5.249616 4.117076 4.399310 4.743030 16 H 3.474505 4.025316 2.792186 4.046135 4.710390 11 12 13 14 15 11 H 0.000000 12 H 1.773694 0.000000 13 C 3.386595 4.399310 0.000000 14 H 2.927861 4.205454 1.094712 0.000000 15 H 4.205454 5.352030 1.091158 1.773694 0.000000 16 H 4.023947 4.743030 1.093945 1.753509 1.774942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977334 1.391916 -0.786711 2 6 0 0.040852 0.748313 -0.093116 3 6 0 -0.040852 -0.748313 -0.093116 4 6 0 -0.977334 -1.391916 -0.786711 5 1 0 -1.700369 -0.861269 -1.395414 6 1 0 -1.045540 -2.473987 -0.775046 7 1 0 1.045540 2.473987 -0.775046 8 1 0 1.700369 0.861269 -1.395414 9 6 0 -0.977334 1.468264 0.753415 10 1 0 -1.990628 1.258707 0.398397 11 1 0 -0.935258 1.126226 1.792469 12 1 0 -0.818662 2.547715 0.738066 13 6 0 0.977334 -1.468264 0.753415 14 1 0 0.935258 -1.126226 1.792469 15 1 0 0.818662 -2.547715 0.738066 16 1 0 1.990628 -1.258707 0.398397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7462579 2.7133147 2.4138817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3752740002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.36D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000145 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694242127 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 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 0.000046630 -0.000012177 -0.000013919 2 6 -0.000038249 -0.000003260 -0.000008479 3 6 0.000035305 0.000011046 0.000013308 4 6 -0.000027595 -0.000038154 -0.000017296 5 1 0.000004069 0.000010093 0.000007908 6 1 0.000013126 0.000011927 0.000003987 7 1 -0.000017798 0.000000426 0.000003674 8 1 -0.000010733 0.000007527 0.000003019 9 6 -0.000004896 -0.000016069 0.000007858 10 1 0.000009802 0.000011412 0.000001026 11 1 -0.000004093 0.000012380 -0.000010642 12 1 0.000002695 0.000005503 -0.000001945 13 6 0.000009523 0.000003836 -0.000015445 14 1 0.000000464 -0.000002787 0.000016592 15 1 -0.000004318 -0.000001212 0.000004606 16 1 -0.000013932 -0.000000492 0.000005747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046630 RMS 0.000015096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023969 RMS 0.000009011 Search for a saddle point. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00259 0.00332 0.00672 0.01417 0.01463 Eigenvalues --- 0.02987 0.02995 0.02995 0.03072 0.07059 Eigenvalues --- 0.07075 0.07275 0.07275 0.15781 0.15973 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24799 0.24958 Eigenvalues --- 0.24998 0.24999 0.31622 0.31646 0.32468 Eigenvalues --- 0.34266 0.34271 0.34361 0.34370 0.34680 Eigenvalues --- 0.34681 0.35458 0.35517 0.35536 0.35543 Eigenvalues --- 0.59083 0.59154 Eigenvectors required to have negative eigenvalues: D5 D6 D7 D8 D19 1 -0.49016 -0.49012 -0.49012 -0.49009 0.05682 D13 D22 D10 D21 D12 1 0.05682 0.05679 0.05679 0.05676 0.05676 RFO step: Lambda0=2.087476382D-07 Lambda=-3.04453199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280791 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51575 0.00001 0.00000 0.00001 0.00001 2.51576 R2 2.04899 0.00001 0.00000 0.00002 0.00002 2.04902 R3 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04829 R4 2.83243 0.00002 0.00000 0.00010 0.00010 2.83253 R5 2.84819 -0.00000 0.00000 0.00001 0.00001 2.84820 R6 2.51575 0.00001 0.00000 0.00001 0.00001 2.51576 R7 2.84819 -0.00000 0.00000 0.00001 0.00001 2.84820 R8 2.04831 -0.00001 0.00000 -0.00002 -0.00002 2.04829 R9 2.04899 0.00001 0.00000 0.00002 0.00002 2.04902 R10 2.06726 -0.00001 0.00000 -0.00007 -0.00007 2.06719 R11 2.06871 0.00000 0.00000 0.00003 0.00003 2.06874 R12 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R13 2.06871 0.00000 0.00000 0.00003 0.00003 2.06874 R14 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R15 2.06726 -0.00001 0.00000 -0.00007 -0.00007 2.06719 A1 2.11894 -0.00002 0.00000 -0.00009 -0.00009 2.11886 A2 2.12368 0.00001 0.00000 0.00010 0.00010 2.12378 A3 2.04053 0.00001 0.00000 -0.00001 -0.00001 2.04051 A4 2.11891 -0.00001 0.00000 -0.00003 -0.00003 2.11888 A5 2.13756 0.00000 0.00000 -0.00004 -0.00004 2.13752 A6 2.02655 0.00000 0.00000 0.00007 0.00007 2.02662 A7 2.11891 -0.00001 0.00000 -0.00003 -0.00003 2.11888 A8 2.02655 0.00000 0.00000 0.00007 0.00007 2.02662 A9 2.13756 0.00000 0.00000 -0.00004 -0.00004 2.13752 A10 2.12368 0.00001 0.00000 0.00010 0.00010 2.12378 A11 2.11894 -0.00002 0.00000 -0.00009 -0.00009 2.11886 A12 2.04053 0.00001 0.00000 -0.00001 -0.00001 2.04051 A13 1.93047 -0.00000 0.00000 0.00013 0.00013 1.93060 A14 1.93680 -0.00001 0.00000 -0.00020 -0.00020 1.93661 A15 1.94595 -0.00000 0.00000 -0.00003 -0.00003 1.94592 A16 1.85853 0.00001 0.00000 0.00007 0.00007 1.85860 A17 1.89614 0.00001 0.00000 0.00016 0.00016 1.89630 A18 1.89321 -0.00000 0.00000 -0.00013 -0.00013 1.89308 A19 1.93680 -0.00001 0.00000 -0.00020 -0.00020 1.93661 A20 1.94595 -0.00000 0.00000 -0.00003 -0.00003 1.94592 A21 1.93047 -0.00000 0.00000 0.00013 0.00013 1.93060 A22 1.89321 -0.00000 0.00000 -0.00013 -0.00013 1.89308 A23 1.85853 0.00001 0.00000 0.00007 0.00007 1.85860 A24 1.89614 0.00001 0.00000 0.00016 0.00016 1.89630 D1 -3.12559 0.00000 0.00000 -0.00013 -0.00013 -3.12572 D2 -0.00442 -0.00000 0.00000 -0.00034 -0.00034 -0.00477 D3 0.02579 -0.00001 0.00000 -0.00035 -0.00035 0.02543 D4 -3.13623 -0.00001 0.00000 -0.00057 -0.00057 -3.13680 D5 -1.82841 0.00001 0.00000 -0.00372 -0.00372 -1.83213 D6 1.33237 0.00001 0.00000 -0.00351 -0.00351 1.32885 D7 1.33237 0.00001 0.00000 -0.00351 -0.00351 1.32885 D8 -1.79004 0.00002 0.00000 -0.00331 -0.00331 -1.79335 D9 2.08174 0.00001 0.00000 0.00326 0.00326 2.08499 D10 -2.14271 0.00001 0.00000 0.00330 0.00330 -2.13941 D11 -0.03017 0.00000 0.00000 0.00299 0.00299 -0.02719 D12 -1.07927 0.00001 0.00000 0.00305 0.00305 -1.07622 D13 0.97947 0.00001 0.00000 0.00309 0.00309 0.98256 D14 3.09201 -0.00000 0.00000 0.00278 0.00278 3.09479 D15 0.02579 -0.00001 0.00000 -0.00035 -0.00035 0.02543 D16 -3.12559 0.00000 0.00000 -0.00013 -0.00013 -3.12572 D17 -3.13623 -0.00001 0.00000 -0.00057 -0.00057 -3.13680 D18 -0.00442 -0.00000 0.00000 -0.00034 -0.00034 -0.00477 D19 0.97947 0.00001 0.00000 0.00309 0.00309 0.98256 D20 3.09201 -0.00000 0.00000 0.00278 0.00278 3.09479 D21 -1.07927 0.00001 0.00000 0.00305 0.00305 -1.07622 D22 -2.14271 0.00001 0.00000 0.00330 0.00330 -2.13941 D23 -0.03017 0.00000 0.00000 0.00299 0.00299 -0.02719 D24 2.08174 0.00001 0.00000 0.00326 0.00326 2.08499 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008491 0.001800 NO RMS Displacement 0.002808 0.001200 NO Predicted change in Energy=-4.784437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002798 -0.043281 -0.003202 2 6 0 0.002444 -0.011484 1.327692 3 6 0 1.284782 -0.007848 2.103791 4 6 0 1.713462 -1.095700 2.740290 5 1 0 1.165479 -2.030144 2.703012 6 1 0 2.633697 -1.088936 3.313714 7 1 0 -0.930150 -0.031227 -0.564955 8 1 0 0.916685 -0.091152 -0.575147 9 6 0 -1.265274 0.049002 2.140648 10 1 0 -1.346124 -0.824890 2.793653 11 1 0 -1.269632 0.926981 2.794531 12 1 0 -2.148599 0.089807 1.501354 13 6 0 2.035541 1.298603 2.138597 14 1 0 1.403591 2.103142 2.528195 15 1 0 2.929568 1.229499 2.760340 16 1 0 2.333416 1.598641 1.129693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331284 0.000000 3 C 2.469521 1.498910 0.000000 4 C 3.402922 2.469521 1.331284 0.000000 5 H 3.554728 2.705392 2.112577 1.083910 0.000000 6 H 4.364222 3.468238 2.110032 1.084295 1.847835 7 H 1.084295 2.110032 3.468238 4.364222 4.366571 8 H 1.083910 2.112577 2.705392 3.554728 3.816794 9 C 2.489670 1.507204 2.550956 3.246964 3.247716 10 H 3.199662 2.151583 2.839918 3.072011 2.787293 11 H 3.220806 2.156504 2.806432 3.604585 3.831806 12 H 2.624093 2.160418 3.487201 4.225624 4.113549 13 C 3.246964 2.550956 1.507204 2.489670 3.486565 14 H 3.604585 2.806432 2.156504 3.220806 4.143828 15 H 4.225624 3.487201 2.160418 2.624093 3.706828 16 H 3.072011 2.839918 2.151583 3.199662 4.124014 6 7 8 9 10 6 H 0.000000 7 H 5.372507 0.000000 8 H 4.366571 1.847835 0.000000 9 C 4.227642 2.727459 3.486565 0.000000 10 H 4.022333 3.476088 4.124014 1.093910 0.000000 11 H 4.423737 3.509923 4.143828 1.094728 1.753541 12 H 5.248280 2.401854 3.706828 1.091158 1.775014 13 C 2.727459 4.227642 3.247716 3.529431 4.046477 14 H 3.509923 4.423737 3.831806 3.390062 4.025515 15 H 2.401854 5.248280 4.113549 4.401623 4.743750 16 H 3.476088 4.022333 2.787293 4.046477 4.709701 11 12 13 14 15 11 H 0.000000 12 H 1.773626 0.000000 13 C 3.390062 4.401623 0.000000 14 H 2.932646 4.210222 1.094728 0.000000 15 H 4.210222 5.354598 1.091158 1.773626 0.000000 16 H 4.025515 4.743750 1.093910 1.753541 1.775014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978667 1.391826 -0.784960 2 6 0 0.040867 0.748340 -0.093024 3 6 0 -0.040867 -0.748340 -0.093024 4 6 0 -0.978667 -1.391826 -0.784960 5 1 0 -1.703050 -0.861163 -1.392024 6 1 0 -1.046749 -2.473919 -0.773330 7 1 0 1.046749 2.473919 -0.773330 8 1 0 1.703050 0.861163 -1.392024 9 6 0 -0.978667 1.468480 0.751734 10 1 0 -1.991567 1.256575 0.397095 11 1 0 -0.936042 1.128685 1.791518 12 1 0 -0.821569 2.548127 0.734245 13 6 0 0.978667 -1.468480 0.751734 14 1 0 0.936042 -1.128685 1.791518 15 1 0 0.821569 -2.548127 0.734245 16 1 0 1.991567 -1.256575 0.397095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7464880 2.7155894 2.4117800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3751362376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.35D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000033 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694242180 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0049 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 0.000020271 0.000007312 -0.000013838 2 6 -0.000020517 0.000000036 0.000018621 3 6 0.000010939 0.000025289 -0.000002915 4 6 -0.000015847 -0.000019011 0.000006582 5 1 0.000004193 0.000002675 -0.000001707 6 1 0.000004664 0.000004995 -0.000003369 7 1 -0.000005229 -0.000003500 0.000004296 8 1 -0.000004209 -0.000002635 0.000001732 9 6 0.000003967 -0.000009961 -0.000008838 10 1 -0.000002827 0.000002007 0.000001300 11 1 0.000000655 0.000001418 0.000000341 12 1 0.000001508 0.000001079 -0.000000661 13 6 0.000004421 -0.000012221 -0.000004918 14 1 -0.000001339 0.000000391 0.000000780 15 1 -0.000001557 -0.000000950 0.000000741 16 1 0.000000905 0.000003076 0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025289 RMS 0.000008472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012500 RMS 0.000004590 Search for a saddle point. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00355 0.00289 0.00672 0.01417 0.01474 Eigenvalues --- 0.02986 0.02995 0.02995 0.03082 0.07043 Eigenvalues --- 0.07075 0.07275 0.07275 0.15775 0.15971 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24754 0.24958 Eigenvalues --- 0.24998 0.24999 0.31619 0.31646 0.32465 Eigenvalues --- 0.34264 0.34271 0.34358 0.34370 0.34680 Eigenvalues --- 0.34681 0.35452 0.35517 0.35535 0.35543 Eigenvalues --- 0.59072 0.59154 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 D12 1 -0.50278 -0.49661 -0.49661 -0.49044 0.03418 D21 D13 D19 D14 D20 1 0.03418 0.03355 0.03355 0.03185 0.03185 RFO step: Lambda0=2.247075332D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032829 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.73D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51576 0.00001 0.00000 0.00001 0.00001 2.51577 R2 2.04902 0.00000 0.00000 0.00001 0.00001 2.04903 R3 2.04829 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R4 2.83253 0.00000 0.00000 0.00001 0.00001 2.83254 R5 2.84820 -0.00001 0.00000 -0.00002 -0.00002 2.84818 R6 2.51576 0.00001 0.00000 0.00001 0.00001 2.51577 R7 2.84820 -0.00001 0.00000 -0.00002 -0.00002 2.84818 R8 2.04829 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R9 2.04902 0.00000 0.00000 0.00001 0.00001 2.04903 R10 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R11 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R12 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R13 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R14 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R15 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 A1 2.11886 -0.00001 0.00000 -0.00006 -0.00006 2.11879 A2 2.12378 0.00001 0.00000 0.00003 0.00003 2.12381 A3 2.04051 0.00000 0.00000 0.00003 0.00003 2.04054 A4 2.11888 -0.00001 0.00000 -0.00004 -0.00004 2.11884 A5 2.13752 -0.00000 0.00000 0.00000 0.00000 2.13752 A6 2.02662 0.00001 0.00000 0.00004 0.00004 2.02666 A7 2.11888 -0.00001 0.00000 -0.00004 -0.00004 2.11884 A8 2.02662 0.00001 0.00000 0.00004 0.00004 2.02666 A9 2.13752 -0.00000 0.00000 0.00000 0.00000 2.13752 A10 2.12378 0.00001 0.00000 0.00003 0.00003 2.12381 A11 2.11886 -0.00001 0.00000 -0.00006 -0.00006 2.11879 A12 2.04051 0.00000 0.00000 0.00003 0.00003 2.04054 A13 1.93060 0.00001 0.00000 0.00003 0.00003 1.93063 A14 1.93661 -0.00000 0.00000 -0.00001 -0.00001 1.93660 A15 1.94592 -0.00000 0.00000 -0.00001 -0.00001 1.94590 A16 1.85860 -0.00000 0.00000 -0.00001 -0.00001 1.85859 A17 1.89630 -0.00000 0.00000 0.00001 0.00001 1.89631 A18 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89307 A19 1.93661 -0.00000 0.00000 -0.00001 -0.00001 1.93660 A20 1.94592 -0.00000 0.00000 -0.00001 -0.00001 1.94590 A21 1.93060 0.00001 0.00000 0.00003 0.00003 1.93063 A22 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89307 A23 1.85860 -0.00000 0.00000 -0.00001 -0.00001 1.85859 A24 1.89630 -0.00000 0.00000 0.00001 0.00001 1.89631 D1 -3.12572 -0.00000 0.00000 -0.00017 -0.00017 -3.12589 D2 -0.00477 -0.00000 0.00000 -0.00004 -0.00004 -0.00481 D3 0.02543 0.00000 0.00000 0.00003 0.00003 0.02547 D4 -3.13680 0.00000 0.00000 0.00016 0.00016 -3.13664 D5 -1.83213 0.00000 0.00000 0.00052 0.00052 -1.83161 D6 1.32885 -0.00000 0.00000 0.00040 0.00040 1.32926 D7 1.32885 -0.00000 0.00000 0.00040 0.00040 1.32926 D8 -1.79335 -0.00000 0.00000 0.00029 0.00029 -1.79306 D9 2.08499 -0.00000 0.00000 -0.00006 -0.00006 2.08493 D10 -2.13941 0.00000 0.00000 -0.00006 -0.00006 -2.13947 D11 -0.02719 -0.00000 0.00000 -0.00009 -0.00009 -0.02727 D12 -1.07622 0.00000 0.00000 0.00006 0.00006 -1.07616 D13 0.98256 0.00000 0.00000 0.00006 0.00006 0.98263 D14 3.09479 -0.00000 0.00000 0.00003 0.00003 3.09482 D15 0.02543 0.00000 0.00000 0.00003 0.00003 0.02547 D16 -3.12572 -0.00000 0.00000 -0.00017 -0.00017 -3.12589 D17 -3.13680 0.00000 0.00000 0.00016 0.00016 -3.13664 D18 -0.00477 -0.00000 0.00000 -0.00004 -0.00004 -0.00481 D19 0.98256 0.00000 0.00000 0.00006 0.00006 0.98263 D20 3.09479 -0.00000 0.00000 0.00003 0.00003 3.09482 D21 -1.07622 0.00000 0.00000 0.00006 0.00006 -1.07616 D22 -2.13941 0.00000 0.00000 -0.00006 -0.00006 -2.13947 D23 -0.02719 -0.00000 0.00000 -0.00009 -0.00009 -0.02727 D24 2.08499 -0.00000 0.00000 -0.00006 -0.00006 2.08493 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.711022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3313 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4989 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3313 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4015 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6836 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4027 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.4707 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.1168 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4027 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.1168 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.4707 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6836 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4015 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9127 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.615 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9594 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4929 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.49 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6499 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4656 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.9594 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4929 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.615 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4656 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.49 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6499 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.0905 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.2731 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 1.4573 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.7254 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -104.9735 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 76.1377 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 76.1377 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) -102.7511 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 119.4613 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -122.5791 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -1.5577 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -61.6629 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 56.2967 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 177.3182 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.4573 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) -179.0905 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -179.7254 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -0.2731 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 56.2967 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 177.3182 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -61.6629 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -122.5791 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -1.5577 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 119.4613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002798 -0.043281 -0.003202 2 6 0 0.002444 -0.011484 1.327692 3 6 0 1.284782 -0.007848 2.103791 4 6 0 1.713462 -1.095700 2.740290 5 1 0 1.165479 -2.030144 2.703012 6 1 0 2.633697 -1.088936 3.313714 7 1 0 -0.930150 -0.031227 -0.564955 8 1 0 0.916685 -0.091152 -0.575147 9 6 0 -1.265274 0.049002 2.140648 10 1 0 -1.346124 -0.824890 2.793653 11 1 0 -1.269632 0.926981 2.794531 12 1 0 -2.148599 0.089807 1.501354 13 6 0 2.035541 1.298603 2.138597 14 1 0 1.403591 2.103142 2.528195 15 1 0 2.929568 1.229499 2.760340 16 1 0 2.333416 1.598641 1.129693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331284 0.000000 3 C 2.469521 1.498910 0.000000 4 C 3.402922 2.469521 1.331284 0.000000 5 H 3.554728 2.705392 2.112577 1.083910 0.000000 6 H 4.364222 3.468238 2.110032 1.084295 1.847835 7 H 1.084295 2.110032 3.468238 4.364222 4.366571 8 H 1.083910 2.112577 2.705392 3.554728 3.816794 9 C 2.489670 1.507204 2.550956 3.246964 3.247716 10 H 3.199662 2.151583 2.839918 3.072011 2.787293 11 H 3.220806 2.156504 2.806432 3.604585 3.831806 12 H 2.624093 2.160418 3.487201 4.225624 4.113549 13 C 3.246964 2.550956 1.507204 2.489670 3.486565 14 H 3.604585 2.806432 2.156504 3.220806 4.143828 15 H 4.225624 3.487201 2.160418 2.624093 3.706828 16 H 3.072011 2.839918 2.151583 3.199662 4.124014 6 7 8 9 10 6 H 0.000000 7 H 5.372507 0.000000 8 H 4.366571 1.847835 0.000000 9 C 4.227642 2.727459 3.486565 0.000000 10 H 4.022333 3.476088 4.124014 1.093910 0.000000 11 H 4.423737 3.509923 4.143828 1.094728 1.753541 12 H 5.248280 2.401854 3.706828 1.091158 1.775014 13 C 2.727459 4.227642 3.247716 3.529431 4.046477 14 H 3.509923 4.423737 3.831806 3.390062 4.025515 15 H 2.401854 5.248280 4.113549 4.401623 4.743750 16 H 3.476088 4.022333 2.787293 4.046477 4.709701 11 12 13 14 15 11 H 0.000000 12 H 1.773626 0.000000 13 C 3.390062 4.401623 0.000000 14 H 2.932646 4.210222 1.094728 0.000000 15 H 4.210222 5.354598 1.091158 1.773626 0.000000 16 H 4.025515 4.743750 1.093910 1.753541 1.775014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978667 1.391826 -0.784960 2 6 0 0.040867 0.748340 -0.093024 3 6 0 -0.040867 -0.748340 -0.093024 4 6 0 -0.978667 -1.391826 -0.784960 5 1 0 -1.703050 -0.861163 -1.392024 6 1 0 -1.046749 -2.473919 -0.773330 7 1 0 1.046749 2.473919 -0.773330 8 1 0 1.703050 0.861163 -1.392024 9 6 0 -0.978667 1.468480 0.751734 10 1 0 -1.991567 1.256575 0.397095 11 1 0 -0.936042 1.128685 1.791518 12 1 0 -0.821569 2.548127 0.734245 13 6 0 0.978667 -1.468480 0.751734 14 1 0 0.936042 -1.128685 1.791518 15 1 0 0.821569 -2.548127 0.734245 16 1 0 1.991567 -1.256575 0.397095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7464880 2.7155894 2.4117800 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18422 -10.18393 -10.16794 -10.16794 -10.15797 Alpha occ. eigenvalues -- -10.15797 -0.83216 -0.76131 -0.69309 -0.68743 Alpha occ. eigenvalues -- -0.59108 -0.50663 -0.47383 -0.44774 -0.44061 Alpha occ. eigenvalues -- -0.41819 -0.40754 -0.40479 -0.37349 -0.37119 Alpha occ. eigenvalues -- -0.33243 -0.26852 -0.24767 Alpha virt. eigenvalues -- -0.00943 0.00294 0.00839 0.02095 0.02958 Alpha virt. eigenvalues -- 0.03377 0.04878 0.05054 0.05821 0.06725 Alpha virt. eigenvalues -- 0.06994 0.08418 0.08431 0.09321 0.10214 Alpha virt. eigenvalues -- 0.11274 0.12159 0.12503 0.13473 0.15022 Alpha virt. eigenvalues -- 0.15247 0.17370 0.17502 0.17747 0.19340 Alpha virt. eigenvalues -- 0.20007 0.20738 0.21115 0.21312 0.21778 Alpha virt. eigenvalues -- 0.22257 0.23729 0.24588 0.25319 0.26161 Alpha virt. eigenvalues -- 0.27539 0.28751 0.32341 0.35435 0.36621 Alpha virt. eigenvalues -- 0.38512 0.40967 0.42935 0.44860 0.45740 Alpha virt. eigenvalues -- 0.47246 0.48076 0.50185 0.51808 0.52679 Alpha virt. eigenvalues -- 0.53273 0.54712 0.56800 0.58179 0.58271 Alpha virt. eigenvalues -- 0.59767 0.61538 0.61715 0.62696 0.63737 Alpha virt. eigenvalues -- 0.65842 0.66132 0.66748 0.67306 0.68599 Alpha virt. eigenvalues -- 0.69196 0.69556 0.70978 0.74819 0.76078 Alpha virt. eigenvalues -- 0.76240 0.78145 0.78505 0.82291 0.83318 Alpha virt. eigenvalues -- 0.86376 0.86603 0.88052 0.90126 0.96224 Alpha virt. eigenvalues -- 0.96265 1.05869 1.06858 1.08112 1.09868 Alpha virt. eigenvalues -- 1.10202 1.13648 1.15384 1.16786 1.17031 Alpha virt. eigenvalues -- 1.22515 1.23666 1.29161 1.29200 1.31114 Alpha virt. eigenvalues -- 1.33185 1.36334 1.38732 1.44440 1.45108 Alpha virt. eigenvalues -- 1.47167 1.48884 1.53683 1.54849 1.56054 Alpha virt. eigenvalues -- 1.57893 1.61331 1.73672 1.74052 1.77537 Alpha virt. eigenvalues -- 1.79104 1.85010 1.85526 1.93614 1.93676 Alpha virt. eigenvalues -- 1.98503 1.99095 2.05420 2.05871 2.15689 Alpha virt. eigenvalues -- 2.16054 2.20155 2.21188 2.23859 2.24669 Alpha virt. eigenvalues -- 2.33653 2.33796 2.34307 2.36300 2.37951 Alpha virt. eigenvalues -- 2.38162 2.44767 2.44949 2.49478 2.50160 Alpha virt. eigenvalues -- 2.63346 2.64808 2.69970 2.71022 2.79076 Alpha virt. eigenvalues -- 2.79602 2.81613 2.82676 2.84222 2.88388 Alpha virt. eigenvalues -- 2.90253 2.92164 2.96533 2.96695 3.05241 Alpha virt. eigenvalues -- 3.12806 3.14063 3.15836 3.18141 3.20708 Alpha virt. eigenvalues -- 3.25887 3.27462 3.29225 3.29687 3.33299 Alpha virt. eigenvalues -- 3.35283 3.37166 3.41522 3.43394 3.43527 Alpha virt. eigenvalues -- 3.47905 3.52026 3.54816 3.55503 3.60883 Alpha virt. eigenvalues -- 3.64577 3.65280 3.69768 3.71530 3.73723 Alpha virt. eigenvalues -- 3.74984 3.78301 3.81672 3.81925 3.88441 Alpha virt. eigenvalues -- 3.90547 3.98948 4.07923 4.17835 4.19736 Alpha virt. eigenvalues -- 4.21495 4.22097 4.25923 4.32829 4.37108 Alpha virt. eigenvalues -- 4.55060 4.84576 5.00322 23.77966 23.81546 Alpha virt. eigenvalues -- 23.97994 24.07582 24.16848 24.25826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192611 0.525060 -0.016922 0.016566 0.012463 -0.003826 2 C 0.525060 4.924149 0.165293 -0.016922 0.002098 0.034369 3 C -0.016922 0.165293 4.924149 0.525060 -0.038940 -0.023239 4 C 0.016566 -0.016922 0.525060 5.192611 0.398369 0.366125 5 H 0.012463 0.002098 -0.038940 0.398369 0.576975 -0.040455 6 H -0.003826 0.034369 -0.023239 0.366125 -0.040455 0.588349 7 H 0.366125 -0.023239 0.034369 -0.003826 -0.000163 0.000044 8 H 0.398369 -0.038940 0.002098 0.012463 0.000299 -0.000163 9 C -0.132006 0.446454 -0.193675 -0.039963 -0.015669 0.007322 10 H 0.010055 -0.028351 -0.040233 0.011274 0.001172 -0.000261 11 H -0.002491 -0.043559 0.017831 -0.010927 0.000198 -0.000010 12 H -0.001377 -0.060933 0.031813 0.000253 -0.000257 0.000035 13 C -0.039963 -0.193675 0.446454 -0.132006 0.013378 -0.018367 14 H -0.010927 0.017831 -0.043559 -0.002491 -0.000455 0.000422 15 H 0.000253 0.031813 -0.060933 -0.001377 0.000226 0.003673 16 H 0.011274 -0.040233 -0.028351 0.010055 -0.000416 0.000291 7 8 9 10 11 12 1 C 0.366125 0.398369 -0.132006 0.010055 -0.002491 -0.001377 2 C -0.023239 -0.038940 0.446454 -0.028351 -0.043559 -0.060933 3 C 0.034369 0.002098 -0.193675 -0.040233 0.017831 0.031813 4 C -0.003826 0.012463 -0.039963 0.011274 -0.010927 0.000253 5 H -0.000163 0.000299 -0.015669 0.001172 0.000198 -0.000257 6 H 0.000044 -0.000163 0.007322 -0.000261 -0.000010 0.000035 7 H 0.588349 -0.040455 -0.018367 0.000291 0.000422 0.003673 8 H -0.040455 0.576975 0.013378 -0.000416 -0.000455 0.000226 9 C -0.018367 0.013378 5.315073 0.420174 0.400222 0.390358 10 H 0.000291 -0.000416 0.420174 0.573868 -0.038848 -0.027990 11 H 0.000422 -0.000455 0.400222 -0.038848 0.582394 -0.027494 12 H 0.003673 0.000226 0.390358 -0.027990 -0.027494 0.574805 13 C 0.007322 -0.015669 -0.079354 -0.009773 0.000810 0.006486 14 H -0.000010 0.000198 0.000810 0.000073 0.000523 -0.000276 15 H 0.000035 -0.000257 0.006486 0.000030 -0.000276 0.000027 16 H -0.000261 0.001172 -0.009773 0.000055 0.000073 0.000030 13 14 15 16 1 C -0.039963 -0.010927 0.000253 0.011274 2 C -0.193675 0.017831 0.031813 -0.040233 3 C 0.446454 -0.043559 -0.060933 -0.028351 4 C -0.132006 -0.002491 -0.001377 0.010055 5 H 0.013378 -0.000455 0.000226 -0.000416 6 H -0.018367 0.000422 0.003673 0.000291 7 H 0.007322 -0.000010 0.000035 -0.000261 8 H -0.015669 0.000198 -0.000257 0.001172 9 C -0.079354 0.000810 0.006486 -0.009773 10 H -0.009773 0.000073 0.000030 0.000055 11 H 0.000810 0.000523 -0.000276 0.000073 12 H 0.006486 -0.000276 0.000027 0.000030 13 C 5.315073 0.400222 0.390358 0.420174 14 H 0.400222 0.582394 -0.027494 -0.038848 15 H 0.390358 -0.027494 0.574805 -0.027990 16 H 0.420174 -0.038848 -0.027990 0.573868 Mulliken charges: 1 1 C -0.325265 2 C 0.298785 3 C 0.298785 4 C -0.325265 5 H 0.091177 6 H 0.085689 7 H 0.085689 8 H 0.091177 9 C -0.511472 10 H 0.128879 11 H 0.121585 12 H 0.110622 13 C -0.511472 14 H 0.121585 15 H 0.110622 16 H 0.128879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148399 2 C 0.298785 3 C 0.298785 4 C -0.148399 9 C -0.150386 13 C -0.150386 Electronic spatial extent (au): = 648.8952 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5108 Tot= 0.5108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9181 YY= -37.4896 ZZ= -40.0838 XY= -0.6932 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0876 YY= 1.3409 ZZ= -1.2533 XY= -0.6932 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.3164 XYY= -0.0000 XXY= 0.0000 XXZ= -3.8209 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3742 XYZ= -2.3050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.8539 YYYY= -457.8040 ZZZZ= -183.8800 XXXY= 3.5909 XXXZ= -0.0000 YYYX= 14.0412 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -127.8278 XXZZ= -70.5933 YYZZ= -118.2643 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 4.0506 N-N= 2.243751362376D+02 E-N=-9.920051268503D+02 KE= 2.335562657368D+02 Symmetry A KE= 1.181464714886D+02 Symmetry B KE= 1.154097942482D+02 B after Tr= 0.002485 0.010299 0.002510 Rot= 1.000000 -0.000301 0.000797 0.000494 Ang= -0.11 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,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,2,B8,1,A7,7,D6,0 H,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 H,9,B11,2,A10,3,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Variables: B1=1.33128421 B2=1.49891041 B3=1.33128421 B4=1.08391048 B5=1.08429451 B6=1.08429451 B7=1.08391048 B8=1.5072044 B9=1.09391049 B10=1.09472783 B11=1.0911576 B12=1.5072044 B13=1.09472783 B14=1.0911576 B15=1.09391049 A1=121.4027256 A2=121.4027256 A3=121.68362161 A4=121.40151166 A5=121.40151166 A6=121.68362161 A7=122.47072537 A8=110.61499613 A9=110.95943549 A10=111.49289727 A11=122.47072537 A12=110.95943549 A13=111.49289727 A14=110.61499613 D1=-104.97347912 D2=1.45726095 D3=-179.09047563 D4=-179.09047563 D5=1.45726095 D6=-0.27309213 D7=-61.66289292 D8=56.29671518 D9=177.3181695 D10=-179.72535555 D11=-122.57911917 D12=-1.55766484 D13=119.46127273 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C6H1 0 2,3-dimethyl-1,3-butadiene C2 perpendicular\\0,1\C,-0.0027975145,-0. 0432812919,-0.0032016671\C,0.0024444113,-0.0114838092,1.327692425\C,1. 2847819304,-0.0078481255,2.103791434\C,1.7134619178,-1.0956996422,2.74 02898142\H,1.1654790132,-2.0301444322,2.7030124317\H,2.6336972435,-1.0 889356478,3.3137144117\H,-0.9301498661,-0.0312265463,-0.5649550602\H,0 .9166854663,-0.091151807,-0.5751469391\C,-1.2652737168,0.0490019844,2. 1406483334\H,-1.3461240184,-0.8248903057,2.7936534278\H,-1.2696323112, 0.9269809813,2.7945312777\H,-2.148598661,0.0898073157,1.5013542915\C,2 .0355405241,1.2986032504,2.1385970199\H,1.4035909074,2.1031415248,2.52 8195362\H,2.9295678327,1.2294988769,2.7603402636\H,2.3334158584,1.5986 409847,1.1296927615\\Version=ES64L-G16RevC.01\State=1-A\HF=-234.694242 2\RMSD=6.490e-09\RMSF=8.472e-06\Dipole=-0.0614886,0.1625874,0.1008352\ Quadrupole=1.0055007,-0.6103559,-0.3951448,0.5184413,0.3454347,-0.2022 094\PG=C02 [X(C6H10)]\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 6 minutes 7.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 14.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:24:36 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.chk" ------------------------------------------------- C6H10 2,3-dimethyl-1,3-butadiene C2 perpendicular ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0027975145,-0.0432812919,-0.0032016671 C,0,0.0024444113,-0.0114838092,1.327692425 C,0,1.2847819304,-0.0078481255,2.103791434 C,0,1.7134619178,-1.0956996422,2.7402898142 H,0,1.1654790132,-2.0301444322,2.7030124317 H,0,2.6336972435,-1.0889356478,3.3137144117 H,0,-0.9301498661,-0.0312265463,-0.5649550602 H,0,0.9166854663,-0.091151807,-0.5751469391 C,0,-1.2652737168,0.0490019844,2.1406483334 H,0,-1.3461240184,-0.8248903057,2.7936534278 H,0,-1.2696323112,0.9269809813,2.7945312777 H,0,-2.148598661,0.0898073157,1.5013542915 C,0,2.0355405241,1.2986032504,2.1385970199 H,0,1.4035909074,2.1031415248,2.528195362 H,0,2.9295678327,1.2294988769,2.7603402636 H,0,2.3334158584,1.5986409847,1.1296927615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3313 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0843 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5072 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3313 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.4015 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6836 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.9127 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4027 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.4707 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.1168 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4027 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 116.1168 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 122.4707 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6836 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 121.4015 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 116.9127 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 110.615 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 110.9594 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 111.4929 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.49 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.6499 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.4656 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 110.9594 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 111.4929 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 110.615 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 108.4656 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 106.49 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.6499 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.0905 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) -0.2731 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 1.4573 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -179.7254 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -104.9735 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 76.1377 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 76.1377 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,13) -102.7511 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 119.4613 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) -122.5791 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) -1.5577 calculate D2E/DX2 analytically ! ! D12 D(3,2,9,10) -61.6629 calculate D2E/DX2 analytically ! ! D13 D(3,2,9,11) 56.2967 calculate D2E/DX2 analytically ! ! D14 D(3,2,9,12) 177.3182 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.4573 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,6) -179.0905 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) -179.7254 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) -0.2731 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,14) 56.2967 calculate D2E/DX2 analytically ! ! D20 D(2,3,13,15) 177.3182 calculate D2E/DX2 analytically ! ! D21 D(2,3,13,16) -61.6629 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,14) -122.5791 calculate D2E/DX2 analytically ! ! D23 D(4,3,13,15) -1.5577 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,16) 119.4613 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002798 -0.043281 -0.003202 2 6 0 0.002444 -0.011484 1.327692 3 6 0 1.284782 -0.007848 2.103791 4 6 0 1.713462 -1.095700 2.740290 5 1 0 1.165479 -2.030144 2.703012 6 1 0 2.633697 -1.088936 3.313714 7 1 0 -0.930150 -0.031227 -0.564955 8 1 0 0.916685 -0.091152 -0.575147 9 6 0 -1.265274 0.049002 2.140648 10 1 0 -1.346124 -0.824890 2.793653 11 1 0 -1.269632 0.926981 2.794531 12 1 0 -2.148599 0.089807 1.501354 13 6 0 2.035541 1.298603 2.138597 14 1 0 1.403591 2.103142 2.528195 15 1 0 2.929568 1.229499 2.760340 16 1 0 2.333416 1.598641 1.129693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331284 0.000000 3 C 2.469521 1.498910 0.000000 4 C 3.402922 2.469521 1.331284 0.000000 5 H 3.554728 2.705392 2.112577 1.083910 0.000000 6 H 4.364222 3.468238 2.110032 1.084295 1.847835 7 H 1.084295 2.110032 3.468238 4.364222 4.366571 8 H 1.083910 2.112577 2.705392 3.554728 3.816794 9 C 2.489670 1.507204 2.550956 3.246964 3.247716 10 H 3.199662 2.151583 2.839918 3.072011 2.787293 11 H 3.220806 2.156504 2.806432 3.604585 3.831806 12 H 2.624093 2.160418 3.487201 4.225624 4.113549 13 C 3.246964 2.550956 1.507204 2.489670 3.486565 14 H 3.604585 2.806432 2.156504 3.220806 4.143828 15 H 4.225624 3.487201 2.160418 2.624093 3.706828 16 H 3.072011 2.839918 2.151583 3.199662 4.124014 6 7 8 9 10 6 H 0.000000 7 H 5.372507 0.000000 8 H 4.366571 1.847835 0.000000 9 C 4.227642 2.727459 3.486565 0.000000 10 H 4.022333 3.476088 4.124014 1.093910 0.000000 11 H 4.423737 3.509923 4.143828 1.094728 1.753541 12 H 5.248280 2.401854 3.706828 1.091158 1.775014 13 C 2.727459 4.227642 3.247716 3.529431 4.046477 14 H 3.509923 4.423737 3.831806 3.390062 4.025515 15 H 2.401854 5.248280 4.113549 4.401623 4.743750 16 H 3.476088 4.022333 2.787293 4.046477 4.709701 11 12 13 14 15 11 H 0.000000 12 H 1.773626 0.000000 13 C 3.390062 4.401623 0.000000 14 H 2.932646 4.210222 1.094728 0.000000 15 H 4.210222 5.354598 1.091158 1.773626 0.000000 16 H 4.025515 4.743750 1.093910 1.753541 1.775014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978667 1.391826 -0.784960 2 6 0 0.040867 0.748340 -0.093024 3 6 0 -0.040867 -0.748340 -0.093024 4 6 0 -0.978667 -1.391826 -0.784960 5 1 0 -1.703050 -0.861163 -1.392024 6 1 0 -1.046749 -2.473919 -0.773330 7 1 0 1.046749 2.473919 -0.773330 8 1 0 1.703050 0.861163 -1.392024 9 6 0 -0.978667 1.468480 0.751734 10 1 0 -1.991567 1.256575 0.397095 11 1 0 -0.936042 1.128685 1.791518 12 1 0 -0.821569 2.548127 0.734245 13 6 0 0.978667 -1.468480 0.751734 14 1 0 0.936042 -1.128685 1.791518 15 1 0 0.821569 -2.548127 0.734245 16 1 0 1.991567 -1.256575 0.397095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7464880 2.7155894 2.4117800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3751362376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 222 RedAO= T EigKep= 2.35D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199576/Gau-605389.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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694242180 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 222 NOA= 23 NOB= 23 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.63739653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.70D-14 3.70D-09 XBig12= 7.13D+01 4.37D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.70D-14 3.70D-09 XBig12= 1.31D+01 6.98D-01. 27 vectors produced by pass 2 Test12= 1.70D-14 3.70D-09 XBig12= 5.17D-01 1.17D-01. 27 vectors produced by pass 3 Test12= 1.70D-14 3.70D-09 XBig12= 4.06D-03 7.50D-03. 27 vectors produced by pass 4 Test12= 1.70D-14 3.70D-09 XBig12= 2.41D-05 5.17D-04. 25 vectors produced by pass 5 Test12= 1.70D-14 3.70D-09 XBig12= 5.36D-08 2.44D-05. 11 vectors produced by pass 6 Test12= 1.70D-14 3.70D-09 XBig12= 9.60D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 1.70D-14 3.70D-09 XBig12= 1.26D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 174 with 27 vectors. Isotropic polarizability for W= 0.000000 74.56 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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18422 -10.18393 -10.16794 -10.16794 -10.15797 Alpha occ. eigenvalues -- -10.15797 -0.83216 -0.76131 -0.69309 -0.68743 Alpha occ. eigenvalues -- -0.59108 -0.50663 -0.47383 -0.44774 -0.44061 Alpha occ. eigenvalues -- -0.41819 -0.40754 -0.40479 -0.37349 -0.37119 Alpha occ. eigenvalues -- -0.33243 -0.26852 -0.24767 Alpha virt. eigenvalues -- -0.00943 0.00294 0.00839 0.02095 0.02958 Alpha virt. eigenvalues -- 0.03377 0.04878 0.05054 0.05821 0.06725 Alpha virt. eigenvalues -- 0.06994 0.08418 0.08431 0.09321 0.10214 Alpha virt. eigenvalues -- 0.11274 0.12159 0.12503 0.13473 0.15022 Alpha virt. eigenvalues -- 0.15247 0.17370 0.17502 0.17747 0.19340 Alpha virt. eigenvalues -- 0.20007 0.20738 0.21115 0.21312 0.21778 Alpha virt. eigenvalues -- 0.22257 0.23729 0.24588 0.25319 0.26160 Alpha virt. eigenvalues -- 0.27539 0.28751 0.32341 0.35435 0.36621 Alpha virt. eigenvalues -- 0.38512 0.40967 0.42935 0.44860 0.45740 Alpha virt. eigenvalues -- 0.47246 0.48076 0.50185 0.51808 0.52679 Alpha virt. eigenvalues -- 0.53273 0.54712 0.56800 0.58179 0.58271 Alpha virt. eigenvalues -- 0.59767 0.61538 0.61715 0.62696 0.63737 Alpha virt. eigenvalues -- 0.65842 0.66132 0.66748 0.67306 0.68599 Alpha virt. eigenvalues -- 0.69196 0.69556 0.70978 0.74819 0.76078 Alpha virt. eigenvalues -- 0.76240 0.78145 0.78505 0.82291 0.83318 Alpha virt. eigenvalues -- 0.86376 0.86603 0.88052 0.90126 0.96224 Alpha virt. eigenvalues -- 0.96265 1.05869 1.06858 1.08112 1.09868 Alpha virt. eigenvalues -- 1.10202 1.13648 1.15384 1.16786 1.17031 Alpha virt. eigenvalues -- 1.22515 1.23666 1.29161 1.29200 1.31114 Alpha virt. eigenvalues -- 1.33185 1.36334 1.38732 1.44440 1.45108 Alpha virt. eigenvalues -- 1.47167 1.48884 1.53683 1.54849 1.56054 Alpha virt. eigenvalues -- 1.57893 1.61331 1.73672 1.74052 1.77537 Alpha virt. eigenvalues -- 1.79104 1.85010 1.85526 1.93614 1.93676 Alpha virt. eigenvalues -- 1.98503 1.99095 2.05420 2.05871 2.15689 Alpha virt. eigenvalues -- 2.16054 2.20155 2.21188 2.23859 2.24669 Alpha virt. eigenvalues -- 2.33653 2.33796 2.34307 2.36300 2.37951 Alpha virt. eigenvalues -- 2.38162 2.44767 2.44949 2.49478 2.50160 Alpha virt. eigenvalues -- 2.63346 2.64808 2.69970 2.71022 2.79076 Alpha virt. eigenvalues -- 2.79602 2.81613 2.82676 2.84222 2.88388 Alpha virt. eigenvalues -- 2.90253 2.92164 2.96533 2.96695 3.05241 Alpha virt. eigenvalues -- 3.12806 3.14063 3.15836 3.18141 3.20708 Alpha virt. eigenvalues -- 3.25887 3.27462 3.29225 3.29687 3.33299 Alpha virt. eigenvalues -- 3.35283 3.37166 3.41522 3.43394 3.43527 Alpha virt. eigenvalues -- 3.47905 3.52026 3.54816 3.55503 3.60883 Alpha virt. eigenvalues -- 3.64577 3.65280 3.69768 3.71530 3.73723 Alpha virt. eigenvalues -- 3.74984 3.78301 3.81672 3.81925 3.88441 Alpha virt. eigenvalues -- 3.90547 3.98948 4.07923 4.17835 4.19736 Alpha virt. eigenvalues -- 4.21495 4.22097 4.25923 4.32829 4.37108 Alpha virt. eigenvalues -- 4.55060 4.84576 5.00322 23.77966 23.81546 Alpha virt. eigenvalues -- 23.97994 24.07582 24.16848 24.25826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192611 0.525060 -0.016921 0.016566 0.012463 -0.003826 2 C 0.525060 4.924148 0.165292 -0.016921 0.002098 0.034369 3 C -0.016921 0.165292 4.924148 0.525060 -0.038940 -0.023239 4 C 0.016566 -0.016921 0.525060 5.192611 0.398369 0.366125 5 H 0.012463 0.002098 -0.038940 0.398369 0.576974 -0.040455 6 H -0.003826 0.034369 -0.023239 0.366125 -0.040455 0.588349 7 H 0.366125 -0.023239 0.034369 -0.003826 -0.000163 0.000044 8 H 0.398369 -0.038940 0.002098 0.012463 0.000299 -0.000163 9 C -0.132006 0.446455 -0.193675 -0.039963 -0.015669 0.007322 10 H 0.010055 -0.028351 -0.040233 0.011274 0.001172 -0.000261 11 H -0.002491 -0.043559 0.017831 -0.010927 0.000198 -0.000010 12 H -0.001377 -0.060933 0.031813 0.000253 -0.000257 0.000035 13 C -0.039963 -0.193675 0.446455 -0.132006 0.013378 -0.018367 14 H -0.010927 0.017831 -0.043559 -0.002491 -0.000455 0.000422 15 H 0.000253 0.031813 -0.060933 -0.001377 0.000226 0.003673 16 H 0.011274 -0.040233 -0.028351 0.010055 -0.000416 0.000291 7 8 9 10 11 12 1 C 0.366125 0.398369 -0.132006 0.010055 -0.002491 -0.001377 2 C -0.023239 -0.038940 0.446455 -0.028351 -0.043559 -0.060933 3 C 0.034369 0.002098 -0.193675 -0.040233 0.017831 0.031813 4 C -0.003826 0.012463 -0.039963 0.011274 -0.010927 0.000253 5 H -0.000163 0.000299 -0.015669 0.001172 0.000198 -0.000257 6 H 0.000044 -0.000163 0.007322 -0.000261 -0.000010 0.000035 7 H 0.588349 -0.040455 -0.018367 0.000291 0.000422 0.003673 8 H -0.040455 0.576974 0.013378 -0.000416 -0.000455 0.000226 9 C -0.018367 0.013378 5.315074 0.420174 0.400222 0.390357 10 H 0.000291 -0.000416 0.420174 0.573868 -0.038847 -0.027990 11 H 0.000422 -0.000455 0.400222 -0.038847 0.582394 -0.027494 12 H 0.003673 0.000226 0.390357 -0.027990 -0.027494 0.574805 13 C 0.007322 -0.015669 -0.079354 -0.009773 0.000810 0.006486 14 H -0.000010 0.000198 0.000810 0.000073 0.000523 -0.000276 15 H 0.000035 -0.000257 0.006486 0.000030 -0.000276 0.000027 16 H -0.000261 0.001172 -0.009773 0.000055 0.000073 0.000030 13 14 15 16 1 C -0.039963 -0.010927 0.000253 0.011274 2 C -0.193675 0.017831 0.031813 -0.040233 3 C 0.446455 -0.043559 -0.060933 -0.028351 4 C -0.132006 -0.002491 -0.001377 0.010055 5 H 0.013378 -0.000455 0.000226 -0.000416 6 H -0.018367 0.000422 0.003673 0.000291 7 H 0.007322 -0.000010 0.000035 -0.000261 8 H -0.015669 0.000198 -0.000257 0.001172 9 C -0.079354 0.000810 0.006486 -0.009773 10 H -0.009773 0.000073 0.000030 0.000055 11 H 0.000810 0.000523 -0.000276 0.000073 12 H 0.006486 -0.000276 0.000027 0.000030 13 C 5.315074 0.400222 0.390357 0.420174 14 H 0.400222 0.582394 -0.027494 -0.038847 15 H 0.390357 -0.027494 0.574805 -0.027990 16 H 0.420174 -0.038847 -0.027990 0.573868 Mulliken charges: 1 1 C -0.325265 2 C 0.298785 3 C 0.298785 4 C -0.325265 5 H 0.091177 6 H 0.085689 7 H 0.085689 8 H 0.091177 9 C -0.511473 10 H 0.128879 11 H 0.121585 12 H 0.110622 13 C -0.511473 14 H 0.121585 15 H 0.110622 16 H 0.128879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148399 2 C 0.298785 3 C 0.298785 4 C -0.148399 9 C -0.150386 13 C -0.150386 APT charges: 1 1 C -0.176903 2 C 0.120623 3 C 0.120623 4 C -0.176903 5 H 0.032335 6 H 0.018178 7 H 0.018178 8 H 0.032335 9 C 0.033661 10 H -0.002084 11 H -0.006898 12 H -0.018913 13 C 0.033661 14 H -0.006898 15 H -0.018913 16 H -0.002084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.126390 2 C 0.120623 3 C 0.120623 4 C -0.126390 9 C 0.005766 13 C 0.005766 Electronic spatial extent (au): = 648.8952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.5108 Tot= 0.5108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9181 YY= -37.4896 ZZ= -40.0838 XY= -0.6932 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0876 YY= 1.3409 ZZ= -1.2533 XY= -0.6932 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.3164 XYY= 0.0000 XXY= 0.0000 XXZ= -3.8209 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3742 XYZ= -2.3050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.8538 YYYY= -457.8039 ZZZZ= -183.8799 XXXY= 3.5909 XXXZ= 0.0000 YYYX= 14.0412 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -127.8278 XXZZ= -70.5933 YYZZ= -118.2643 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 4.0506 N-N= 2.243751362376D+02 E-N=-9.920051360744D+02 KE= 2.335562691881D+02 Symmetry A KE= 1.181464732415D+02 Symmetry B KE= 1.154097959467D+02 Exact polarizability: 76.513 7.249 79.712 -0.000 0.000 67.465 Approx polarizability: 114.276 16.766 104.922 -0.000 -0.000 99.935 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 --- -64.8790 -8.7848 -5.7418 -3.5411 -0.0012 -0.0010 Low frequencies --- -0.0005 193.7624 204.3084 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4187792 1.3774834 4.4840054 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 A A B Frequencies -- -64.8771 193.7623 204.3075 Red. masses -- 2.8911 1.0792 1.0340 Frc consts -- 0.0072 0.0239 0.0254 IR Inten -- 0.1446 0.0014 0.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.16 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 2 6 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 4 6 -0.12 0.01 0.16 0.01 0.02 -0.01 -0.01 -0.02 0.02 5 1 -0.22 0.02 0.29 0.00 0.04 0.03 -0.04 -0.03 0.04 6 1 -0.12 0.01 0.16 0.02 0.02 -0.06 0.01 -0.02 0.02 7 1 0.12 -0.01 0.16 -0.02 -0.02 -0.06 0.01 -0.02 -0.02 8 1 0.22 -0.02 0.29 -0.00 -0.04 0.03 -0.04 -0.03 -0.04 9 6 -0.13 0.02 -0.16 -0.01 0.04 -0.01 0.01 0.02 0.00 10 1 -0.08 -0.01 -0.29 -0.03 -0.26 0.23 0.03 0.35 -0.25 11 1 -0.27 0.06 -0.14 0.25 0.36 0.08 -0.27 -0.26 -0.08 12 1 -0.14 0.02 -0.19 -0.22 0.07 -0.35 0.26 -0.02 0.31 13 6 0.13 -0.02 -0.16 0.01 -0.04 -0.01 0.01 0.02 -0.00 14 1 0.27 -0.06 -0.14 -0.25 -0.36 0.08 -0.27 -0.26 0.08 15 1 0.14 -0.02 -0.19 0.22 -0.07 -0.35 0.26 -0.02 -0.31 16 1 0.08 0.01 -0.29 0.03 0.26 0.23 0.03 0.35 0.25 4 5 6 B A A Frequencies -- 233.5894 246.2069 338.0464 Red. masses -- 2.6925 2.3763 2.4073 Frc consts -- 0.0866 0.0849 0.1621 IR Inten -- 1.0100 1.8833 0.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.10 -0.11 -0.07 -0.06 -0.04 0.18 0.06 2 6 0.12 0.01 -0.02 -0.02 0.01 0.13 -0.01 0.02 -0.04 3 6 0.12 0.01 0.02 0.02 -0.01 0.13 0.01 -0.02 -0.04 4 6 -0.04 0.15 0.10 0.11 0.07 -0.06 0.04 -0.18 0.06 5 1 0.01 0.27 0.14 0.16 0.15 -0.04 -0.05 -0.38 -0.00 6 1 -0.24 0.16 0.13 0.13 0.07 -0.23 0.18 -0.19 0.23 7 1 -0.24 0.16 -0.13 -0.13 -0.07 -0.23 -0.18 0.19 0.23 8 1 0.01 0.27 -0.14 -0.16 -0.15 -0.04 0.05 0.38 -0.00 9 6 -0.04 -0.15 -0.07 -0.06 0.14 -0.03 0.07 0.13 -0.03 10 1 0.03 -0.24 -0.22 -0.03 0.32 -0.24 0.02 0.25 0.02 11 1 -0.13 -0.23 -0.10 -0.33 0.14 -0.02 0.07 0.19 -0.01 12 1 -0.16 -0.13 0.04 0.11 0.12 -0.01 0.21 0.11 -0.09 13 6 -0.04 -0.15 0.07 0.06 -0.14 -0.03 -0.07 -0.13 -0.03 14 1 -0.13 -0.23 0.10 0.33 -0.14 -0.02 -0.07 -0.19 -0.01 15 1 -0.16 -0.13 -0.04 -0.11 -0.12 -0.01 -0.21 -0.11 -0.09 16 1 0.03 -0.24 0.22 0.03 -0.32 -0.24 -0.02 -0.25 0.02 7 8 9 B A B Frequencies -- 457.5398 561.8392 569.0006 Red. masses -- 2.0516 2.3761 2.1538 Frc consts -- 0.2530 0.4419 0.4109 IR Inten -- 1.1056 7.2314 7.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 -0.07 0.01 0.06 -0.04 -0.03 -0.04 -0.01 2 6 -0.01 0.14 -0.01 0.17 -0.01 0.13 0.10 -0.01 0.19 3 6 -0.01 0.14 0.01 -0.17 0.01 0.13 0.10 -0.01 -0.19 4 6 0.09 -0.05 0.07 -0.01 -0.06 -0.04 -0.03 -0.04 0.01 5 1 -0.01 -0.29 -0.02 0.12 -0.19 -0.31 -0.29 -0.11 0.27 6 1 0.32 -0.06 0.23 0.07 -0.06 0.09 0.11 -0.05 -0.00 7 1 0.32 -0.06 -0.23 -0.07 0.06 0.09 0.11 -0.05 0.00 8 1 -0.01 -0.29 0.02 -0.12 0.19 -0.31 -0.29 -0.11 -0.27 9 6 -0.08 -0.03 0.07 0.06 -0.06 -0.04 -0.03 0.04 0.03 10 1 -0.05 -0.17 0.05 0.19 -0.28 -0.30 0.08 -0.08 -0.22 11 1 -0.01 -0.20 0.01 -0.18 0.04 -0.00 -0.30 0.25 0.11 12 1 -0.27 -0.00 0.23 -0.14 -0.03 -0.13 -0.11 0.04 -0.17 13 6 -0.08 -0.03 -0.07 -0.06 0.06 -0.04 -0.03 0.04 -0.03 14 1 -0.01 -0.20 -0.01 0.18 -0.04 -0.00 -0.30 0.25 -0.11 15 1 -0.27 -0.00 -0.23 0.14 0.03 -0.13 -0.11 0.04 0.17 16 1 -0.05 -0.17 -0.05 -0.19 0.28 -0.30 0.08 -0.08 0.22 10 11 12 A B A Frequencies -- 713.1689 735.4958 739.6854 Red. masses -- 1.8886 1.1448 1.4373 Frc consts -- 0.5659 0.3649 0.4633 IR Inten -- 0.0096 2.4883 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.05 -0.01 -0.01 0.01 -0.06 -0.06 0.05 2 6 -0.01 -0.09 0.03 0.04 -0.01 0.06 -0.06 -0.06 -0.02 3 6 0.01 0.09 0.03 0.04 -0.01 -0.06 0.06 0.06 -0.02 4 6 0.07 0.06 0.05 -0.01 -0.01 -0.01 0.06 0.06 0.05 5 1 -0.20 -0.04 0.29 0.23 -0.06 -0.33 0.30 0.03 -0.26 6 1 0.44 0.03 -0.17 -0.32 0.01 0.45 -0.21 0.08 0.45 7 1 -0.44 -0.03 -0.17 -0.32 0.01 -0.45 0.21 -0.08 0.45 8 1 0.20 0.04 0.29 0.23 -0.06 0.33 -0.30 -0.03 -0.26 9 6 0.09 -0.08 -0.08 -0.02 0.02 0.03 0.03 -0.03 -0.02 10 1 0.05 0.03 -0.00 -0.04 0.06 0.06 0.02 0.03 -0.06 11 1 0.14 -0.05 -0.07 -0.00 0.04 0.03 -0.04 0.09 0.02 12 1 0.24 -0.10 -0.11 0.05 0.01 0.03 0.12 -0.05 -0.18 13 6 -0.09 0.08 -0.08 -0.02 0.02 -0.03 -0.03 0.03 -0.02 14 1 -0.14 0.05 -0.07 -0.00 0.04 -0.03 0.04 -0.09 0.02 15 1 -0.24 0.10 -0.11 0.05 0.01 -0.03 -0.12 0.05 -0.18 16 1 -0.05 -0.03 -0.00 -0.04 0.06 -0.06 -0.02 -0.03 -0.06 13 14 15 B B A Frequencies -- 922.2794 927.6064 928.2275 Red. masses -- 2.1633 1.4071 1.3377 Frc consts -- 1.0841 0.7134 0.6791 IR Inten -- 8.6609 21.7157 49.5431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.10 0.09 -0.01 0.07 -0.07 0.01 -0.09 2 6 -0.06 0.08 0.05 -0.01 -0.02 -0.04 0.02 0.00 0.03 3 6 -0.06 0.08 -0.05 -0.01 -0.02 0.04 -0.02 -0.00 0.03 4 6 -0.05 0.02 -0.10 0.09 -0.01 -0.07 0.07 -0.01 -0.09 5 1 -0.36 -0.32 -0.05 -0.26 0.12 0.47 -0.32 0.02 0.41 6 1 0.04 0.02 0.34 -0.31 0.02 0.27 -0.28 0.02 0.36 7 1 0.04 0.02 -0.34 -0.31 0.02 -0.27 0.28 -0.02 0.36 8 1 -0.36 -0.32 0.05 -0.26 0.12 -0.47 0.32 -0.02 0.41 9 6 0.11 -0.06 -0.10 -0.03 0.01 0.01 0.01 -0.00 0.00 10 1 0.13 -0.13 -0.10 -0.06 0.05 0.07 0.03 -0.03 -0.04 11 1 0.13 -0.13 -0.12 0.02 0.00 0.01 -0.03 0.00 0.01 12 1 0.08 -0.05 -0.06 -0.02 0.01 0.04 -0.03 0.01 -0.01 13 6 0.11 -0.06 0.10 -0.03 0.01 -0.01 -0.01 0.00 0.00 14 1 0.13 -0.13 0.12 0.02 0.00 -0.01 0.03 -0.00 0.01 15 1 0.08 -0.05 0.06 -0.02 0.01 -0.04 0.03 -0.01 -0.01 16 1 0.13 -0.13 0.10 -0.06 0.05 -0.07 -0.03 0.03 -0.04 16 17 18 A B A Frequencies -- 968.8885 1021.7843 1030.2483 Red. masses -- 1.7022 1.3144 1.3443 Frc consts -- 0.9415 0.8086 0.8407 IR Inten -- 0.1006 5.4986 0.6209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.02 0.06 -0.01 -0.03 -0.05 0.02 2 6 -0.04 0.09 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.02 3 6 0.04 -0.09 0.03 0.01 -0.01 0.01 0.01 -0.02 0.02 4 6 0.05 -0.09 0.05 0.02 0.06 0.01 0.03 0.05 0.02 5 1 0.28 0.36 0.16 -0.11 -0.13 0.01 0.03 -0.07 -0.08 6 1 -0.35 -0.06 -0.27 0.27 0.05 0.11 0.12 0.05 0.19 7 1 0.35 0.06 -0.27 0.27 0.05 -0.11 -0.12 -0.05 0.19 8 1 -0.28 -0.36 0.16 -0.11 -0.13 -0.01 -0.03 0.07 -0.08 9 6 0.07 -0.02 -0.06 -0.06 -0.07 0.00 0.03 0.08 -0.06 10 1 0.09 -0.08 -0.06 -0.18 0.29 0.15 0.05 -0.20 0.06 11 1 0.09 -0.10 -0.08 0.04 0.19 0.08 0.20 -0.31 -0.19 12 1 0.01 -0.01 -0.01 0.35 -0.13 -0.21 -0.29 0.13 0.32 13 6 -0.07 0.02 -0.06 -0.06 -0.07 -0.00 -0.03 -0.08 -0.06 14 1 -0.09 0.10 -0.08 0.04 0.19 -0.08 -0.20 0.31 -0.19 15 1 -0.01 0.01 -0.01 0.35 -0.13 0.21 0.29 -0.13 0.32 16 1 -0.09 0.08 -0.06 -0.18 0.29 -0.15 -0.05 0.20 0.06 19 20 21 A B B Frequencies -- 1075.1969 1077.1142 1208.6651 Red. masses -- 1.5190 1.5593 2.1690 Frc consts -- 1.0346 1.0659 1.8669 IR Inten -- 0.2962 0.2250 8.9769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.02 -0.01 0.03 -0.09 -0.03 2 6 0.06 -0.00 0.08 0.06 -0.00 0.09 -0.05 0.16 0.07 3 6 -0.06 0.00 0.08 0.06 -0.00 -0.09 -0.05 0.16 -0.07 4 6 -0.01 -0.02 -0.03 -0.02 -0.02 0.01 0.03 -0.09 0.03 5 1 0.06 -0.01 -0.10 -0.06 0.02 0.08 0.20 0.26 0.12 6 1 -0.12 -0.01 0.08 0.02 -0.03 -0.13 -0.34 -0.07 -0.23 7 1 0.12 0.01 0.08 0.02 -0.03 0.13 -0.34 -0.07 0.23 8 1 -0.06 0.01 -0.10 -0.06 0.02 -0.08 0.20 0.26 -0.12 9 6 -0.08 -0.03 -0.08 -0.05 0.04 -0.09 0.00 -0.09 -0.01 10 1 -0.27 0.22 0.34 -0.20 0.07 0.32 -0.02 0.09 -0.05 11 1 0.34 -0.06 -0.09 0.39 -0.22 -0.18 0.06 0.08 0.03 12 1 0.25 -0.07 0.08 0.04 0.03 0.25 0.27 -0.13 -0.21 13 6 0.08 0.03 -0.08 -0.05 0.04 0.09 0.00 -0.09 0.01 14 1 -0.34 0.06 -0.09 0.39 -0.22 0.18 0.06 0.08 -0.03 15 1 -0.25 0.07 0.08 0.04 0.03 -0.25 0.27 -0.13 0.21 16 1 0.27 -0.22 0.34 -0.20 0.07 -0.32 -0.02 0.09 0.05 22 23 24 A A B Frequencies -- 1323.1120 1408.9318 1409.0459 Red. masses -- 3.4942 1.2388 1.2250 Frc consts -- 3.6041 1.4489 1.4329 IR Inten -- 1.7480 1.0883 6.8050 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 2 6 -0.15 0.26 0.09 -0.00 -0.03 0.00 -0.00 -0.02 0.00 3 6 0.15 -0.26 0.09 0.00 0.03 0.00 -0.00 -0.02 -0.00 4 6 -0.06 0.07 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.24 -0.36 -0.21 -0.04 -0.08 -0.02 0.03 0.07 0.02 6 1 0.13 0.04 0.15 -0.11 -0.00 -0.09 0.08 0.00 0.07 7 1 -0.13 -0.04 0.15 0.11 0.00 -0.09 0.08 0.00 -0.07 8 1 0.24 0.36 -0.21 0.04 0.08 -0.02 0.03 0.07 -0.02 9 6 0.03 -0.07 -0.01 -0.07 0.05 0.05 -0.06 0.05 0.05 10 1 0.04 0.05 -0.12 0.14 -0.26 -0.30 0.13 -0.22 -0.32 11 1 0.09 0.00 0.00 0.31 -0.23 -0.07 0.32 -0.25 -0.07 12 1 0.19 -0.10 -0.21 0.32 -0.02 -0.18 0.29 -0.02 -0.22 13 6 -0.03 0.07 -0.01 0.07 -0.05 0.05 -0.06 0.05 -0.05 14 1 -0.09 -0.00 0.00 -0.31 0.23 -0.07 0.32 -0.25 0.07 15 1 -0.19 0.10 -0.21 -0.32 0.02 -0.18 0.29 -0.02 0.22 16 1 -0.04 -0.05 -0.12 -0.14 0.26 -0.30 0.13 -0.22 0.32 25 26 27 B A B Frequencies -- 1434.1756 1451.9774 1475.7160 Red. masses -- 1.2323 1.1813 1.0453 Frc consts -- 1.4934 1.4673 1.3412 IR Inten -- 0.4602 0.0001 5.7724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 2 6 -0.07 -0.03 0.06 0.05 0.05 -0.03 -0.01 0.00 -0.01 3 6 -0.07 -0.03 -0.06 -0.05 -0.05 -0.03 -0.01 0.00 0.01 4 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 5 1 0.21 0.40 0.13 0.16 0.35 0.12 -0.01 -0.02 -0.00 6 1 0.34 -0.00 0.29 0.34 -0.01 0.26 -0.01 0.00 -0.02 7 1 0.34 -0.00 -0.29 -0.34 0.01 0.26 -0.01 0.00 0.02 8 1 0.21 0.40 -0.13 -0.16 -0.35 0.12 -0.01 -0.02 0.00 9 6 0.03 0.01 -0.02 -0.03 -0.02 0.02 -0.02 0.01 -0.03 10 1 -0.02 -0.09 0.16 0.04 0.12 -0.25 0.06 -0.37 0.01 11 1 -0.17 -0.08 -0.03 0.25 0.10 0.04 -0.06 0.30 0.08 12 1 0.02 0.00 -0.01 -0.03 -0.01 0.02 0.34 -0.04 0.37 13 6 0.03 0.01 0.02 0.03 0.02 0.02 -0.02 0.01 0.03 14 1 -0.17 -0.08 0.03 -0.25 -0.10 0.04 -0.06 0.30 -0.08 15 1 0.02 0.00 0.01 0.03 0.01 0.02 0.34 -0.04 -0.37 16 1 -0.02 -0.09 -0.16 -0.04 -0.12 -0.25 0.06 -0.37 -0.01 28 29 30 A B A Frequencies -- 1478.8840 1492.6111 1492.6728 Red. masses -- 1.0472 1.0527 1.0698 Frc consts -- 1.3495 1.3818 1.4043 IR Inten -- 12.0734 18.4973 4.9249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.02 2 6 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 3 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.03 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 5 1 -0.01 -0.01 0.00 0.06 0.14 0.04 -0.08 -0.20 -0.06 6 1 -0.00 0.00 0.00 0.13 -0.01 0.10 -0.19 0.02 -0.15 7 1 0.00 -0.00 0.00 0.13 -0.01 -0.10 0.19 -0.02 -0.15 8 1 0.01 0.01 0.00 0.06 0.14 -0.04 0.08 0.20 -0.06 9 6 -0.02 -0.00 -0.03 -0.01 -0.04 -0.00 -0.00 -0.03 -0.00 10 1 0.06 -0.31 -0.03 0.06 0.22 -0.32 0.04 0.27 -0.28 11 1 -0.02 0.37 0.10 0.34 0.27 0.07 0.31 0.20 0.05 12 1 0.27 -0.04 0.42 -0.20 0.01 0.23 -0.26 0.02 0.16 13 6 0.02 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.03 -0.00 14 1 0.02 -0.37 0.10 0.34 0.27 -0.07 -0.31 -0.20 0.05 15 1 -0.27 0.04 0.42 -0.20 0.01 -0.23 0.26 -0.02 0.16 16 1 -0.06 0.31 -0.03 0.06 0.22 0.32 -0.04 -0.27 -0.28 31 32 33 B A B Frequencies -- 1677.7593 1708.3757 3014.8262 Red. masses -- 4.4989 5.3996 1.0362 Frc consts -- 7.4614 9.2849 5.5491 IR Inten -- 33.9786 12.9768 22.6706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.14 0.14 -0.20 -0.14 0.14 0.00 0.00 -0.00 2 6 0.20 0.12 -0.17 0.24 0.20 -0.15 0.00 0.00 -0.00 3 6 0.20 0.12 0.17 -0.24 -0.20 -0.15 0.00 0.00 0.00 4 6 -0.19 -0.14 -0.14 0.20 0.14 0.14 0.00 0.00 0.00 5 1 0.01 0.38 0.02 -0.01 -0.34 0.03 -0.00 0.00 -0.00 6 1 0.27 -0.19 0.19 -0.18 0.18 -0.20 -0.00 -0.01 0.00 7 1 0.27 -0.19 -0.19 0.18 -0.18 -0.20 -0.00 -0.01 -0.00 8 1 0.01 0.38 -0.02 0.01 0.34 0.03 -0.00 0.00 0.00 9 6 -0.02 -0.00 0.02 -0.03 -0.00 0.02 0.02 -0.01 -0.03 10 1 -0.05 -0.00 0.12 -0.06 -0.01 0.14 -0.36 -0.08 -0.14 11 1 -0.14 0.02 0.03 -0.14 -0.01 0.02 0.03 -0.16 0.46 12 1 0.09 -0.02 -0.06 0.13 -0.02 -0.11 0.05 0.31 -0.01 13 6 -0.02 -0.00 -0.02 0.03 0.00 0.02 0.02 -0.01 0.03 14 1 -0.14 0.02 -0.03 0.14 0.01 0.02 0.03 -0.16 -0.46 15 1 0.09 -0.02 0.06 -0.13 0.02 -0.11 0.05 0.31 0.01 16 1 -0.05 -0.00 -0.12 0.06 0.01 0.14 -0.36 -0.08 0.14 34 35 36 A B A Frequencies -- 3015.8782 3059.7168 3060.5853 Red. masses -- 1.0361 1.0985 1.0988 Frc consts -- 5.5526 6.0592 6.0640 IR Inten -- 22.0325 11.1228 17.8638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.02 -0.01 -0.03 -0.04 0.01 -0.05 -0.04 0.01 -0.05 10 1 -0.37 -0.08 -0.14 0.49 0.11 0.16 0.48 0.11 0.16 11 1 0.03 -0.15 0.46 0.01 -0.15 0.44 0.01 -0.15 0.45 12 1 0.05 0.31 -0.01 -0.02 -0.07 -0.01 -0.02 -0.06 -0.01 13 6 -0.02 0.01 -0.03 -0.04 0.01 0.05 0.04 -0.01 -0.05 14 1 -0.03 0.15 0.46 0.01 -0.15 -0.44 -0.01 0.15 0.45 15 1 -0.05 -0.31 -0.01 -0.02 -0.07 0.01 0.02 0.06 -0.01 16 1 0.37 0.08 -0.14 0.49 0.11 -0.16 -0.48 -0.11 0.16 37 38 39 A B B Frequencies -- 3096.7975 3097.2807 3126.6928 Red. masses -- 1.1016 1.1015 1.0593 Frc consts -- 6.2245 6.2258 6.1016 IR Inten -- 0.0158 49.5967 14.7179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.02 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.32 -0.24 0.27 6 1 0.00 0.03 -0.00 0.00 -0.02 0.00 0.03 0.51 -0.01 7 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.03 0.51 0.01 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.32 -0.24 -0.27 9 6 -0.03 -0.06 0.01 -0.03 -0.06 0.01 -0.00 -0.00 -0.00 10 1 0.23 0.04 0.09 0.23 0.04 0.09 -0.00 -0.00 0.00 11 1 -0.02 0.05 -0.18 -0.02 0.05 -0.18 -0.00 -0.00 0.00 12 1 0.09 0.62 -0.01 0.09 0.62 -0.01 0.00 0.02 -0.00 13 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 -0.00 -0.00 0.00 14 1 0.02 -0.05 -0.18 -0.02 0.05 0.18 -0.00 -0.00 -0.00 15 1 -0.09 -0.62 -0.01 0.09 0.62 0.01 0.00 0.02 0.00 16 1 -0.23 -0.04 0.09 0.23 0.04 -0.09 -0.00 -0.00 -0.00 40 41 42 A A B Frequencies -- 3127.1629 3206.2779 3206.5563 Red. masses -- 1.0586 1.1163 1.1160 Frc consts -- 6.0996 6.7612 6.7605 IR Inten -- 2.1299 2.2912 26.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.03 0.06 0.02 0.03 -0.06 -0.02 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.03 -0.03 -0.02 0.03 -0.06 0.02 0.03 -0.06 0.02 5 1 0.32 -0.24 0.27 -0.35 0.25 -0.29 -0.35 0.25 -0.29 6 1 0.03 0.51 -0.01 0.03 0.48 -0.00 0.03 0.48 -0.00 7 1 -0.03 -0.51 -0.01 -0.03 -0.48 -0.00 0.03 0.48 0.00 8 1 -0.32 0.24 0.27 0.35 -0.25 -0.29 -0.35 0.25 0.29 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 16 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 380.226645 664.585456 748.302588 X -0.053879 0.998547 0.000000 Y 0.998547 0.053879 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22780 0.13033 0.11575 Rotational constants (GHZ): 4.74649 2.71559 2.41178 1 imaginary frequencies ignored. Zero-point vibrational energy 367957.5 (Joules/Mol) 87.94395 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 278.78 293.95 336.08 354.24 486.37 (Kelvin) 658.30 808.36 818.66 1026.09 1058.21 1064.24 1326.95 1334.62 1335.51 1394.01 1470.12 1482.30 1546.97 1549.73 1739.00 1903.66 2027.14 2027.30 2063.46 2089.07 2123.23 2127.78 2147.53 2147.62 2413.92 2457.97 4337.66 4339.18 4402.25 4403.50 4455.60 4456.30 4498.61 4499.29 4613.12 4613.52 Zero-point correction= 0.140148 (Hartree/Particle) Thermal correction to Energy= 0.146791 Thermal correction to Enthalpy= 0.147736 Thermal correction to Gibbs Free Energy= 0.111053 Sum of electronic and zero-point Energies= -234.554095 Sum of electronic and thermal Energies= -234.547451 Sum of electronic and thermal Enthalpies= -234.546507 Sum of electronic and thermal Free Energies= -234.583189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.113 24.908 77.205 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.361 Vibrational 90.335 18.946 12.715 Vibration 1 0.635 1.849 2.192 Vibration 2 0.640 1.834 2.094 Vibration 3 0.654 1.790 1.851 Vibration 4 0.661 1.769 1.758 Vibration 5 0.718 1.599 1.221 Vibration 6 0.816 1.344 0.773 Vibration 7 0.918 1.114 0.520 Vibration 8 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.830408D-51 -51.080709 -117.617678 Total V=0 0.241356D+14 13.382659 30.814710 Vib (Bot) 0.365043D-63 -63.437656 -146.070600 Vib (Bot) 1 0.103149D+01 0.013465 0.031004 Vib (Bot) 2 0.974334D+00 -0.011292 -0.026002 Vib (Bot) 3 0.841848D+00 -0.074766 -0.172155 Vib (Bot) 4 0.794129D+00 -0.100109 -0.230510 Vib (Bot) 5 0.549965D+00 -0.259665 -0.597901 Vib (Bot) 6 0.372500D+00 -0.428874 -0.987519 Vib (Bot) 7 0.276135D+00 -0.558878 -1.286864 Vib (Bot) 8 0.270750D+00 -0.567431 -1.306559 Vib (V=0) 0.106099D+02 1.025712 2.361788 Vib (V=0) 1 0.164629D+01 0.216505 0.498522 Vib (V=0) 2 0.159514D+01 0.202798 0.466960 Vib (V=0) 3 0.147914D+01 0.170008 0.391459 Vib (V=0) 4 0.143842D+01 0.157887 0.363548 Vib (V=0) 5 0.124328D+01 0.094568 0.217751 Vib (V=0) 6 0.112350D+01 0.050574 0.116452 Vib (V=0) 7 0.107118D+01 0.029864 0.068764 Vib (V=0) 8 0.106860D+01 0.028815 0.066349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.778307D+05 4.891151 11.262291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020295 0.000007323 -0.000013860 2 6 -0.000020430 0.000000046 0.000018640 3 6 0.000010858 0.000025264 -0.000002943 4 6 -0.000015865 -0.000019038 0.000006595 5 1 0.000004197 0.000002681 -0.000001708 6 1 0.000004687 0.000004995 -0.000003359 7 1 -0.000005251 -0.000003503 0.000004284 8 1 -0.000004214 -0.000002636 0.000001736 9 6 0.000003981 -0.000009985 -0.000008834 10 1 -0.000002833 0.000001993 0.000001312 11 1 0.000000652 0.000001450 0.000000367 12 1 0.000001470 0.000001082 -0.000000684 13 6 0.000004421 -0.000012231 -0.000004944 14 1 -0.000001361 0.000000423 0.000000795 15 1 -0.000001520 -0.000000949 0.000000767 16 1 0.000000913 0.000003084 0.000001837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025264 RMS 0.000008471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012486 RMS 0.000004588 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00367 0.00283 0.00283 0.01765 0.01886 Eigenvalues --- 0.03012 0.03028 0.03750 0.03765 0.05626 Eigenvalues --- 0.05652 0.05806 0.05806 0.10543 0.10550 Eigenvalues --- 0.12083 0.12093 0.12396 0.12450 0.13884 Eigenvalues --- 0.13988 0.14348 0.14467 0.16488 0.16769 Eigenvalues --- 0.18596 0.19497 0.30455 0.30518 0.31475 Eigenvalues --- 0.32614 0.32657 0.33390 0.33437 0.34176 Eigenvalues --- 0.34217 0.35405 0.35490 0.35662 0.35673 Eigenvalues --- 0.61055 0.61058 Eigenvectors required to have negative eigenvalues: D8 D6 D7 D5 D21 1 0.50429 0.49733 0.49733 0.49038 -0.03146 D12 D20 D14 D19 D13 1 -0.03146 -0.03000 -0.03000 -0.02955 -0.02955 Angle between quadratic step and forces= 72.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030546 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51576 0.00001 0.00000 0.00002 0.00002 2.51578 R2 2.04902 0.00000 0.00000 0.00001 0.00001 2.04903 R3 2.04829 -0.00000 0.00000 -0.00002 -0.00002 2.04828 R4 2.83253 0.00000 0.00000 0.00002 0.00002 2.83255 R5 2.84820 -0.00001 0.00000 -0.00004 -0.00004 2.84817 R6 2.51576 0.00001 0.00000 0.00002 0.00002 2.51578 R7 2.84820 -0.00001 0.00000 -0.00004 -0.00004 2.84817 R8 2.04829 -0.00000 0.00000 -0.00002 -0.00002 2.04828 R9 2.04902 0.00000 0.00000 0.00001 0.00001 2.04903 R10 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R11 2.06874 0.00000 0.00000 0.00001 0.00001 2.06874 R12 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R13 2.06874 0.00000 0.00000 0.00001 0.00001 2.06874 R14 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 R15 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 A1 2.11886 -0.00001 0.00000 -0.00008 -0.00008 2.11878 A2 2.12378 0.00001 0.00000 0.00004 0.00004 2.12382 A3 2.04051 0.00000 0.00000 0.00004 0.00004 2.04055 A4 2.11888 -0.00001 0.00000 -0.00007 -0.00007 2.11880 A5 2.13752 -0.00000 0.00000 -0.00000 -0.00000 2.13751 A6 2.02662 0.00001 0.00000 0.00008 0.00008 2.02670 A7 2.11888 -0.00001 0.00000 -0.00007 -0.00007 2.11880 A8 2.02662 0.00001 0.00000 0.00008 0.00008 2.02670 A9 2.13752 -0.00000 0.00000 -0.00000 -0.00000 2.13751 A10 2.12378 0.00001 0.00000 0.00004 0.00004 2.12382 A11 2.11886 -0.00001 0.00000 -0.00008 -0.00008 2.11878 A12 2.04051 0.00000 0.00000 0.00004 0.00004 2.04055 A13 1.93060 0.00001 0.00000 0.00004 0.00004 1.93064 A14 1.93661 -0.00000 0.00000 -0.00000 -0.00000 1.93660 A15 1.94592 -0.00000 0.00000 -0.00002 -0.00002 1.94590 A16 1.85860 -0.00000 0.00000 -0.00002 -0.00002 1.85859 A17 1.89630 -0.00000 0.00000 0.00001 0.00001 1.89631 A18 1.89308 0.00000 0.00000 -0.00002 -0.00002 1.89307 A19 1.93661 -0.00000 0.00000 -0.00000 -0.00000 1.93660 A20 1.94592 -0.00000 0.00000 -0.00002 -0.00002 1.94590 A21 1.93060 0.00001 0.00000 0.00004 0.00004 1.93064 A22 1.89308 0.00000 0.00000 -0.00002 -0.00002 1.89307 A23 1.85860 -0.00000 0.00000 -0.00002 -0.00002 1.85859 A24 1.89630 -0.00000 0.00000 0.00001 0.00001 1.89631 D1 -3.12572 -0.00000 0.00000 -0.00015 -0.00015 -3.12587 D2 -0.00477 -0.00000 0.00000 -0.00006 -0.00006 -0.00483 D3 0.02543 0.00000 0.00000 0.00000 0.00000 0.02543 D4 -3.13680 0.00000 0.00000 0.00009 0.00009 -3.13671 D5 -1.83213 0.00000 0.00000 0.00045 0.00045 -1.83168 D6 1.32885 -0.00000 0.00000 0.00037 0.00037 1.32923 D7 1.32885 -0.00000 0.00000 0.00037 0.00037 1.32923 D8 -1.79335 -0.00000 0.00000 0.00029 0.00029 -1.79306 D9 2.08499 -0.00000 0.00000 -0.00004 -0.00004 2.08495 D10 -2.13941 0.00000 0.00000 -0.00004 -0.00004 -2.13945 D11 -0.02719 -0.00000 0.00000 -0.00007 -0.00007 -0.02726 D12 -1.07622 0.00000 0.00000 0.00004 0.00004 -1.07618 D13 0.98256 0.00000 0.00000 0.00005 0.00005 0.98261 D14 3.09479 -0.00000 0.00000 0.00001 0.00001 3.09480 D15 0.02543 0.00000 0.00000 0.00000 0.00000 0.02543 D16 -3.12572 -0.00000 0.00000 -0.00015 -0.00015 -3.12587 D17 -3.13680 0.00000 0.00000 0.00009 0.00009 -3.13671 D18 -0.00477 -0.00000 0.00000 -0.00006 -0.00006 -0.00483 D19 0.98256 0.00000 0.00000 0.00005 0.00005 0.98261 D20 3.09479 -0.00000 0.00000 0.00001 0.00001 3.09480 D21 -1.07622 0.00000 0.00000 0.00004 0.00004 -1.07618 D22 -2.13941 0.00000 0.00000 -0.00004 -0.00004 -2.13945 D23 -0.02719 -0.00000 0.00000 -0.00007 -0.00007 -0.02726 D24 2.08499 -0.00000 0.00000 -0.00004 -0.00004 2.08495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.655004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3313 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4989 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3313 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4015 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6836 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4027 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.4707 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.1168 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4027 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.1168 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.4707 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6836 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4015 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9127 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.615 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9594 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4929 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.49 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6499 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4656 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.9594 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4929 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.615 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4656 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.49 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6499 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.0905 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.2731 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 1.4573 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.7254 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -104.9735 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 76.1377 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 76.1377 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) -102.7511 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 119.4613 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -122.5791 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -1.5577 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -61.6629 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 56.2967 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 177.3182 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.4573 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) -179.0905 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -179.7254 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -0.2731 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 56.2967 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 177.3182 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -61.6629 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -122.5791 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -1.5577 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 119.4613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200955D+00 0.510776D+00 0.170377D+01 x -0.614883D-01 -0.156288D+00 -0.521320D+00 y 0.162586D+00 0.413254D+00 0.137847D+01 z 0.100835D+00 0.256296D+00 0.854911D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.745633D+02 0.110491D+02 0.122938D+02 aniso 0.166933D+02 0.247369D+01 0.275236D+01 xx 0.734164D+02 0.108792D+02 0.121047D+02 yx -0.148555D+01 -0.220136D+00 -0.244935D+00 yy 0.703009D+02 0.104175D+02 0.115911D+02 zx 0.602452D+01 0.892742D+00 0.993310D+00 zy -0.547868D+01 -0.811856D+00 -0.903312D+00 zz 0.799725D+02 0.118507D+02 0.131857D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02029084 -0.04211562 -0.06759200 6 0.76845232 -2.04141792 1.23997663 6 3.49053554 -2.82467392 1.23997663 6 4.27927870 -4.82397622 -0.06759200 1 2.99565430 -5.93383333 -1.21477714 1 6.24353127 -5.40682302 -0.04561476 1 -1.98454341 0.54073118 -0.04561476 1 1.26333357 1.06774148 -1.21477714 6 -0.98892862 -3.61479220 2.83633779 1 -1.02683524 -5.56996891 2.16616864 1 -0.34506313 -3.67993145 4.80124538 1 -2.91104773 -2.86902775 2.80328909 6 5.24791648 -1.25129965 2.83633779 1 4.60405099 -1.18616039 4.80124538 1 7.17003560 -1.99706409 2.80328909 1 5.28582310 0.70387706 2.16616864 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200955D+00 0.510776D+00 0.170377D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.200955D+00 0.510776D+00 0.170377D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.745633D+02 0.110491D+02 0.122938D+02 aniso 0.166933D+02 0.247369D+01 0.275236D+01 xx 0.763906D+02 0.113199D+02 0.125951D+02 yx -0.722038D+01 -0.106995D+01 -0.119048D+01 yy 0.798343D+02 0.118302D+02 0.131629D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.674649D+02 0.999727D+01 0.111235D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\19-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H10 2,3-dimethyl-1,3-butadiene C2 perpendicular\\0,1\C,- 0.0027975145,-0.0432812919,-0.0032016671\C,0.0024444113,-0.0114838092, 1.327692425\C,1.2847819304,-0.0078481255,2.103791434\C,1.7134619178,-1 .0956996422,2.7402898142\H,1.1654790132,-2.0301444322,2.7030124317\H,2 .6336972435,-1.0889356478,3.3137144117\H,-0.9301498661,-0.0312265463,- 0.5649550602\H,0.9166854663,-0.091151807,-0.5751469391\C,-1.2652737168 ,0.0490019844,2.1406483334\H,-1.3461240184,-0.8248903057,2.7936534278\ H,-1.2696323112,0.9269809813,2.7945312777\H,-2.148598661,0.0898073157, 1.5013542915\C,2.0355405241,1.2986032504,2.1385970199\H,1.4035909074,2 .1031415248,2.528195362\H,2.9295678327,1.2294988769,2.7603402636\H,2.3 334158584,1.5986409847,1.1296927615\\Version=ES64L-G16RevC.01\State=1- A\HF=-234.6942422\RMSD=5.655e-09\RMSF=8.471e-06\ZeroPoint=0.1401476\Th ermal=0.1467913\ETot=-234.5474509\HTot=-234.5465067\GTot=-234.5831894\ Dipole=-0.0614883,0.1625865,0.1008346\DipoleDeriv=-0.0007645,0.0144696 ,-0.0153324,-0.0190962,-0.2979328,-0.0041715,0.0106269,0.011468,-0.232 0119,0.2163904,-0.0361202,-0.0556456,-0.0794928,-0.2078922,-0.0122968, -0.0493231,0.0189665,0.3533721,0.0535894,0.0527536,0.1683443,0.0595518 ,0.3277077,-0.1266499,0.2209946,-0.1356104,-0.0194268,-0.0973449,0.107 1521,0.0626927,0.0979356,-0.1771933,0.0163873,0.105716,0.0268363,-0.25 6171,0.0285862,-0.1030616,-0.0337846,-0.0659195,-0.0471542,0.0247206,- 0.0447245,-0.0009527,0.1155744,-0.0470217,0.0022313,-0.1198287,-0.0436 487,0.0596391,0.0060868,-0.1190661,0.0313272,0.0419163,-0.083088,0.005 7892,-0.1033197,0.020196,0.1335794,0.0141254,-0.0533347,0.0080772,0.00 40422,-0.0657585,0.0052932,0.0901636,0.0036206,0.1420902,-0.0079629,0. 0439123,-0.0039186,0.0206746,0.0048281,0.0071596,0.0357013,0.0022087,0 .1455646,0.0230624,0.0264613,0.029438,-0.0494083,0.0421555,0.031447,0. 0523022,-0.025339,-0.04101,0.0989366,0.031007,0.0656823,-0.007398,0.04 6157,-0.039634,0.0386309,0.0190702,-0.0508239,-0.1207478,0.0226461,-0. 0793412,-0.0160267,-0.1209336,0.0204589,-0.0558908,0.0049304,0.0758166 ,-0.0033998,-0.1201158,-0.0009548,-0.0116226,0.0614806,-0.040883,-0.05 40054,-0.0328805,-0.0307178,0.0721501,-0.0496858,0.0639137,0.0702216,- 0.0068835,0.0790099,0.0663868,0.0501311,-0.0758268,-0.0150819,0.034281 ,-0.0746759,0.0620167,-0.0967657,-0.0412276,-0.1096582,0.0178779,0.035 7162,0.0127415,-0.115697,-0.0162764,0.0043099,0.0653729,-0.0648381,0.0 332436,-0.0091455,0.008437,0.0220999,0.0563017,0.0560208,-0.0800625\Po lar=73.416434,-1.485553,70.3009087,6.0245228,-5.4786788,79.9724819\Qua drupole=1.0055004,-0.6103546,-0.3951457,0.5184422,0.3454323,-0.202209\ PG=C02 [X(C6H10)]\NImag=1\\0.64142107,-0.01597876,0.10418428,-0.001115 54,0.02086948,0.82401358,-0.10720485,0.00016180,0.00129890,0.48877736, -0.00066945,-0.05460274,-0.01243178,-0.00087891,0.19568606,-0.00503219 ,-0.01293754,-0.52574378,0.01033834,0.00909591,0.80330778,-0.00007488, 0.00129897,-0.01136333,-0.16973285,-0.00475472,-0.05103925,0.45380402, 0.00028875,0.00576547,0.00015314,-0.00206993,-0.08132251,0.00267000,-0 .04331711,0.66463884,-0.03274079,0.00122228,-0.02182871,-0.04959750,0. 00326056,-0.11365804,0.17133366,-0.19535995,0.36932834,-0.00379096,-0. 00015501,-0.00008797,-0.01085341,0.02414801,-0.01967660,-0.13876737,0. 10640649,-0.08647100,0.51986663,-0.00149628,0.00040887,-0.00242280,0.0 0661743,0.00397465,0.00469427,0.10069801,-0.38289160,0.17439391,0.0270 1247,0.72670531,-0.00141821,-0.00110493,0.00201203,-0.01441652,0.01583 742,-0.00925936,-0.08493801,0.17686226,-0.16589240,0.25129608,-0.18997 089,0.32304700,0.00067282,-0.00000466,0.00046320,-0.00152096,0.0015146 4,0.00292382,0.00850268,0.00978535,-0.00050373,-0.12549795,-0.12677204 ,-0.01592842,0.12300519,0.00007935,0.00029214,0.00020797,-0.00037665,0 .00034780,-0.00244943,-0.01506029,-0.01969088,-0.00175681,-0.12328614, -0.25705901,-0.00388514,0.13543957,0.27498809,-0.00074877,-0.00018572, -0.00063558,0.00377432,-0.00133127,-0.00387150,0.00734363,0.01408486,0 .00396216,-0.01666540,-0.00707880,-0.04165450,0.01820875,0.00227286,0. 03323383,-0.00135286,0.00031665,-0.00030602,0.00426575,0.00061040,-0.0 0499269,-0.00693754,-0.00236089,-0.00625291,-0.24949317,-0.00675651,-0 .13342885,-0.00844270,0.00165239,-0.00686281,0.26169918,0.00135427,0.0 0024027,0.00057205,-0.00178826,-0.00275063,0.00393692,0.02306962,0.002 53975,0.01454205,-0.01112307,-0.05499205,0.00047390,-0.02021519,0.0026 7087,-0.01271597,0.00649188,0.05145935,0.00087079,-0.00003265,0.000532 05,-0.00397075,0.00429017,0.00706195,-0.01507390,0.00015932,-0.0047564 5,-0.13243584,0.00314492,-0.11584717,0.00019300,0.00070774,0.00170747, 0.14749016,-0.00551356,0.11637017,-0.26220749,0.00330170,-0.12204211,0 .00083740,0.00022742,0.00117829,0.00134920,0.00048621,0.00008141,0.000 11077,-0.00035396,-0.00024880,0.00001733,0.00002953,-0.00001105,-0.000 04321,0.00007566,0.00006298,0.27362360,0.00384297,-0.03226583,0.000954 26,-0.00081860,0.00450049,0.00035315,0.00073876,0.01128751,-0.00097728 ,-0.00163889,-0.00030534,-0.00101736,-0.00000763,-0.00013593,-0.000004 93,-0.00034872,0.00043569,-0.00009189,-0.00378781,0.02244999,-0.116867 19,0.00061589,-0.12585906,-0.02931847,-0.00013363,-0.01449212,0.002519 87,-0.00002185,-0.00405964,-0.00102683,-0.00026185,-0.00038596,0.00017 375,0.00001717,-0.00023076,-0.00037252,0.00036370,0.00025810,0.1325035 9,-0.00073528,0.13345511,-0.26027081,0.01108180,0.12339627,0.00262173, 0.00011508,-0.00155951,0.00027031,-0.00041753,-0.00090093,0.00041829,- 0.00008037,0.00018243,0.00000158,-0.00000051,-0.00001022,0.00000764,-0 .00002830,0.00010784,-0.01572133,0.00100503,0.01344609,0.27058241,0.01 093032,-0.03416946,-0.00798517,0.00121327,0.00396676,-0.00015117,-0.00 051253,-0.00670799,0.00011942,0.00098287,-0.00011719,0.00057235,-0.000 00612,-0.00000968,0.00006188,0.00011009,-0.00022656,0.00010136,0.00000 008,0.00181975,-0.00006472,-0.01209461,0.02338514,0.11875679,-0.006824 82,-0.12977119,0.02888368,-0.00151180,-0.01381453,0.00145129,0.0002124 9,0.00139301,-0.00045543,0.00026645,0.00002828,0.00002747,-0.00004696, -0.00001057,0.00000958,0.00001641,-0.00013044,-0.01313715,0.00063710,0 .00983721,-0.13451425,0.00811791,0.13725955,-0.00093243,0.00059188,0.0 0825191,-0.16595299,0.00467625,0.05581241,-0.03028933,0.00260471,0.008 41793,-0.00028182,-0.00220483,0.00139494,-0.00010586,0.00037453,0.0002 5851,0.00066686,-0.00021143,-0.00095514,0.00102373,-0.00062141,-0.0021 2930,0.00088429,0.00040660,-0.00214090,0.50695288,0.00105360,0.0095584 9,-0.00122207,0.00377525,-0.07254491,-0.00324211,0.00054222,0.00381967 ,0.00004789,-0.00021333,-0.00022698,0.00132078,0.00021648,-0.00027351, -0.00000616,-0.00011005,-0.00001514,-0.00007415,-0.00023403,-0.0085682 4,0.00039575,0.00043880,0.01325182,-0.00044527,0.00076423,0.52426639,0 .03299090,-0.00181017,-0.02468976,0.04206608,-0.00266257,-0.11242997,- 0.01055191,0.00103596,0.01274543,-0.00234366,0.00009696,-0.00153526,-0 .00034177,0.00042824,0.00045660,0.00045013,0.00001548,-0.00107374,0.00 148733,0.00034555,0.00121929,-0.00054336,-0.00040812,-0.00361435,0.055 88765,-0.00300952,0.53652665,-0.00285262,0.00070624,0.00064235,-0.0028 5728,-0.02304115,0.01758107,0.00181246,-0.00028312,0.00065275,-0.00017 155,-0.00004337,-0.00038437,-0.00031543,0.00046026,0.00022730,0.000124 90,0.00018498,-0.00008808,0.00005967,-0.00081172,0.00017916,0.00021462 ,0.00196887,0.00065787,-0.04844560,-0.01400515,0.00808081,0.05024883,- 0.00006364,-0.00002127,-0.00094049,-0.00059397,0.00363776,-0.00096407, 0.00017347,-0.00013070,0.00041563,0.00009164,0.00042019,-0.00062758,0. 00004771,0.00008974,0.00017629,-0.00000610,-0.00004581,-0.00011754,0.0 0003631,0.00035544,-0.00009592,0.00003277,-0.00054455,-0.00008123,-0.0 1302430,-0.21013070,0.12278151,0.01399692,0.22894467,0.00278699,-0.000 14526,0.00053361,0.00401141,0.01382433,-0.01541062,-0.00099428,-0.0005 6169,-0.00024681,0.00005455,0.00004426,0.00025106,0.00011687,-0.000206 35,0.00000847,-0.00005680,-0.00014169,0.00012485,0.00012834,0.00112682 ,0.00011741,0.00022325,-0.00173949,-0.00053699,0.00689409,0.12421710,- 0.13243226,-0.01327287,-0.13516062,0.14634561,-0.00318786,-0.00045824, 0.00088528,0.00044970,0.02381672,0.01760603,0.00119529,-0.00032030,0.0 0009107,0.00017210,-0.00000183,-0.00037534,0.00004473,-0.00006629,0.00 000376,-0.00010132,0.00003970,0.00012104,0.00010374,0.00067739,0.00016 518,0.00007258,-0.00184687,0.00083522,-0.04833515,-0.00022909,-0.00241 634,-0.00046156,-0.00145754,-0.00153028,0.04971409,0.00031678,0.000089 82,0.00068268,0.00103681,0.00147668,-0.00024956,-0.00027265,0.00051715 ,-0.00039423,0.00003387,-0.00028360,0.00041031,-0.00002660,0.00009015, -0.00005616,0.00008081,0.00003793,-0.00001756,-0.00002108,0.00015905,0 .00005318,-0.00008816,-0.00026002,0.00005274,-0.00149287,-0.20974468,- 0.12214219,-0.00059062,-0.02279928,-0.01563403,0.00157770,0.22857325,0 .00284674,-0.00005209,0.00028777,0.00226119,-0.01361625,-0.01482060,-0 .00078313,0.00039388,-0.00005401,0.00013707,0.00017437,0.00028714,-0.0 0005105,0.00000015,0.00008244,0.00006851,-0.00009133,-0.00006733,0.000 07724,-0.00121389,0.00023937,0.00034826,0.00166774,-0.00067594,-0.0040 3448,-0.12304469,-0.13200511,-0.00024126,0.01543742,0.01180338,-0.0016 0244,0.13508419,0.14558191,0.00169527,-0.00023227,-0.00168515,-0.02384 493,0.00071349,-0.01730651,-0.00263804,0.00076993,0.00391226,-0.000511 14,-0.00044043,-0.00015005,-0.00007636,0.00018696,0.00016235,0.0001624 0,0.00001072,-0.00039338,0.00065684,0.00009592,0.00118245,0.00058188,- 0.00005694,0.00002534,-0.21499890,0.00781989,-0.12370848,0.00257621,0. 00079351,0.00188807,0.00067249,-0.00084569,0.00060611,0.23602558,-0.00 003930,-0.00037955,-0.00008868,0.00043059,-0.00134464,0.00134858,0.000 46000,0.00172334,0.00010989,-0.00014399,0.00021452,-0.00019955,-0.0002 0222,0.00016663,0.00021029,0.00012105,0.00000831,-0.00022253,0.0000159 2,0.00037674,-0.00007558,-0.00004475,-0.00024139,0.00000136,0.00785253 ,-0.04833557,0.00554050,0.02139222,0.00010366,0.01452188,-0.02153106,0 .00193519,-0.01486313,-0.00885829,0.04560333,0.00116864,0.00001972,0.0 0110521,0.01583957,-0.00075181,0.01040789,0.00187708,0.00015962,-0.001 74095,0.00020228,-0.00024211,0.00069428,0.00014403,-0.00016666,-0.0002 0949,-0.00011054,0.00000264,0.00021916,-0.00019694,0.00005056,-0.00005 954,-0.00014795,-0.00001058,0.00026803,-0.12702162,0.00590723,-0.14150 464,-0.01394852,-0.00083324,-0.01079986,-0.01389235,0.00202947,-0.0108 9100,0.13579842,-0.00628755,0.15221403,-0.00138088,-0.00101115,0.00185 175,-0.01697136,-0.02374978,-0.00663340,-0.11107699,-0.05677317,-0.005 55131,0.00989339,0.00466022,-0.00147827,0.00303247,0.00078166,-0.00678 201,-0.00170099,0.00295780,0.00355262,0.00007122,0.00129161,-0.0002334 0,0.00018730,-0.00041635,-0.00009731,-0.00038597,0.00037985,-0.0010914 4,0.00007029,-0.00004406,-0.00006269,-0.00032240,0.00030879,0.00036819 ,-0.00029639,0.00044872,0.00023975,0.54158151,0.00141154,0.00000458,0. 00221402,-0.00762678,0.00199066,-0.00450665,-0.04534255,-0.16386227,0. 00160997,-0.01547516,-0.03318493,0.00466896,-0.00054285,-0.00016372,0. 00412155,-0.00015561,0.00081082,-0.00294196,0.00007276,-0.00030834,0.0 0030043,0.00001611,0.00029787,-0.00000790,0.00086881,-0.00072557,0.000 75149,-0.00021249,-0.00008068,-0.00013421,0.00027521,0.00004467,-0.000 25582,0.00036058,-0.00013689,-0.00001865,-0.03691695,0.48142480,-0.001 52712,0.00074610,-0.00066776,-0.01033482,-0.01406873,0.00125647,-0.008 78302,-0.00539048,-0.07598861,0.00550470,0.01725393,0.00722784,-0.0062 9582,0.00487244,0.00765301,0.00433145,-0.00122944,-0.00543505,0.000163 16,0.00089223,-0.00018491,0.00006050,-0.00060964,-0.00040794,-0.000314 39,-0.00050134,-0.00151442,0.00004151,-0.00011618,0.00014590,0.0002549 4,0.00020911,0.00002448,-0.00026149,0.00005960,0.00027179,0.02498981,- 0.00967318,0.54473961,0.00011356,0.00013687,0.00012595,0.00049987,0.00 037087,0.00001989,0.01211307,-0.01196236,-0.00764954,-0.00108628,-0.00 159641,0.00036913,-0.00030127,0.00000227,0.00119196,0.00027822,-0.0002 2106,-0.00006213,0.00001526,-0.00007369,0.00000903,0.00000172,0.000006 10,0.00001005,0.00018371,-0.00030818,0.00002341,-0.00002034,0.00002460 ,-0.00004476,-0.00017008,0.00000451,0.00007446,0.00005787,0.00007405,0 .00008283,-0.13537313,0.10702792,0.05135841,0.14414503,-0.00022445,0.0 0044204,-0.00023771,0.00081502,0.00067576,0.00102579,0.01591015,-0.024 79171,-0.00843461,-0.00334813,-0.00190354,-0.00105526,-0.00097135,-0.0 0020031,0.00217889,0.00058616,-0.00029088,-0.00109819,-0.00002879,-0.0 0018758,-0.00004722,0.00001361,0.00009311,0.00004775,-0.00027404,-0.00 041026,-0.00041751,0.00009830,0.00012313,0.00005547,-0.00034244,0.0001 2750,0.00022511,-0.00012296,0.00012041,0.00008601,0.10924627,-0.177621 86,-0.06851969,-0.11760939,0.19864424,0.00013857,0.00019680,-0.0003799 5,0.00010112,-0.00006221,0.00048280,-0.00051604,0.00182664,-0.00021558 ,-0.00001749,0.00027509,0.00017955,0.00041304,0.00008515,-0.00036180,- 0.00014955,0.00010256,0.00051481,-0.00007711,-0.00002590,0.00004160,-0 .00001124,-0.00003734,0.00012250,-0.00019904,0.00000613,-0.00002670,0. 00004611,0.00009156,0.00002231,-0.00002135,-0.00009051,0.00014081,-0.0 0003795,-0.00003464,-0.00004685,0.05143738,-0.06819929,-0.07708995,-0. 05936461,0.07380164,0.08107997,-0.00050888,-0.00010327,0.00013063,0.00 049647,-0.00332774,-0.00031199,-0.01491437,0.00129992,-0.00919961,0.00 088233,0.00183698,0.00029501,0.00027755,0.00016886,0.00031314,0.000807 78,-0.00058338,0.00036986,0.00002381,0.00036842,-0.00014257,0.00004761 ,-0.00025451,-0.00009978,0.00012276,0.00004014,-0.00021083,-0.00002108 ,-0.00004510,0.00000050,0.00006266,0.00010898,0.00001384,-0.00004772,0 .00004711,0.00001708,-0.22174020,0.01565879,-0.12176558,-0.01437996,0. 00089440,-0.01021045,0.24018343,-0.00052344,0.00031051,-0.00032928,-0. 00153669,-0.00407769,0.00096209,-0.02482753,0.00145190,-0.01739149,-0. 00060923,0.00133983,-0.00086489,0.00030718,0.00035881,-0.00001710,0.00 053759,-0.00026181,0.00056305,0.00001485,0.00031229,-0.00011060,0.0000 6931,-0.00025078,-0.00007945,-0.00038657,-0.00001144,-0.00052204,0.000 03618,0.00000902,0.00002503,-0.00012394,-0.00000285,0.00013235,-0.0001 6395,0.00010237,0.00009935,0.01822007,-0.04934352,0.01263302,0.0177482 0,-0.00128517,0.01459422,-0.01574237,0.05293838,-0.00002220,-0.0002112 8,0.00059603,-0.00066498,0.00000919,0.00092556,0.00023857,0.00081377,- 0.00131921,0.00107436,0.00040072,0.00019878,0.00024375,-0.00009694,-0. 00002784,0.00007078,-0.00019788,0.00042806,-0.00003322,-0.00018745,0.0 0005376,0.00002392,0.00033735,0.00008394,-0.00016616,-0.00023733,-0.00 027280,-0.00005288,0.00000912,0.00008627,-0.00004905,0.00003360,0.0000 7162,-0.00007061,-0.00001489,0.00006625,-0.12263491,0.01068454,-0.1337 5539,0.01046606,0.00003809,0.00738180,0.13589334,-0.01327860,0.1407211 3,-0.00013822,0.00034744,-0.00044615,0.00099037,0.00022888,0.00109228, -0.00461565,-0.00413697,0.01437825,-0.00088986,-0.00107908,-0.00077075 ,0.00070621,-0.00038550,-0.00040346,0.00005907,-0.00001394,0.00021095, 0.00007946,0.00008836,-0.00008884,0.00010017,-0.00043025,-0.00021248,- 0.00010618,0.00006938,0.00022148,0.00003847,0.00003778,-0.00014239,0.0 0009100,-0.00013057,-0.00008924,-0.00001505,-0.00002259,-0.00005175,-0 .06558787,-0.01941934,0.06257776,-0.00607725,-0.00464236,0.01846861,0. 00870782,0.00698034,-0.02431677,0.06665752,-0.00028226,0.00014239,0.00 000438,0.00163962,0.00038652,0.00041383,-0.00880382,-0.01234596,0.0285 9277,-0.00268240,-0.00209913,-0.00142039,0.00143773,-0.00147119,-0.001 71051,-0.00076913,0.00037990,0.00114347,0.00016524,0.00007433,-0.00019 948,-0.00001829,-0.00028683,-0.00035477,0.00007591,0.00009063,-0.00002 358,0.00014364,0.00006939,-0.00009157,-0.00000913,0.00003904,0.0000219 8,-0.00003047,0.00008357,-0.00004399,-0.01938353,-0.05914562,0.0634422 4,0.00637569,0.00646512,-0.02252990,-0.00036723,-0.00158985,0.00189799 ,0.02250843,0.06920767,-0.00008741,-0.00036580,0.00049552,-0.00027157, 0.00025247,0.00005806,-0.00072123,0.00296203,0.00233148,0.00091118,-0. 00076845,0.00064871,0.00021313,0.00001657,-0.00010195,0.00011209,-0.00 013587,0.00009356,0.00006403,-0.00010569,0.00005015,-0.00010110,0.0000 2823,-0.00003056,0.00004359,-0.00011224,0.00015105,-0.00012095,0.00002 534,-0.00001235,-0.00007537,0.00002895,-0.00000494,0.00003862,-0.00000 554,0.00000569,0.06212523,0.06138671,-0.26627507,0.00338985,0.00235144 ,-0.01184532,0.00490742,0.00358433,-0.01523795,-0.07042751,-0.06914247 ,0.28967392\\-0.00002029,-0.00000732,0.00001386,0.00002043,-0.00000005 ,-0.00001864,-0.00001086,-0.00002526,0.00000294,0.00001586,0.00001904, -0.00000659,-0.00000420,-0.00000268,0.00000171,-0.00000469,-0.00000499 ,0.00000336,0.00000525,0.00000350,-0.00000428,0.00000421,0.00000264,-0 .00000174,-0.00000398,0.00000999,0.00000883,0.00000283,-0.00000199,-0. 00000131,-0.00000065,-0.00000145,-0.00000037,-0.00000147,-0.00000108,0 .00000068,-0.00000442,0.00001223,0.00000494,0.00000136,-0.00000042,-0. 00000079,0.00000152,0.00000095,-0.00000077,-0.00000091,-0.00000308,-0. 00000184\\\@ 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 10 minutes 23.7 seconds. Elapsed time: 0 days 0 hours 10 minutes 25.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 08:35:01 2025.