Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273836/Gau-215524.inp" -scrdir="/scratch/webmo-1704971/273836/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 215525. 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C6H10 cyclohexene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50599 B2 1.34122 B3 1.50599 B4 1.5352 B5 1.5352 B6 1.11648 B7 1.11663 B8 1.11648 B9 1.11663 B10 1.11543 B11 1.11582 B12 1.10394 B13 1.10394 B14 1.11543 B15 1.11582 A1 123.21866 A2 123.21866 A3 111.85668 A4 111.85668 A5 109.9799 A6 109.98274 A7 109.00468 A8 110.66482 A9 108.02015 A10 109.40634 A11 119.40858 A12 117.36613 A13 108.02015 A14 109.40634 D1 0.32968 D2 -15.97351 D3 -15.97351 D4 -73.52464 D5 168.68293 D6 57.60857 D7 175.21711 D8 105.81837 D9 -137.19808 D10 179.36733 D11 164.97048 D12 105.81837 D13 -137.19808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 estimate D2E/DX2 ! ! R2 R(1,6) 1.5352 estimate D2E/DX2 ! ! R3 R(1,15) 1.1154 estimate D2E/DX2 ! ! R4 R(1,16) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.3412 estimate D2E/DX2 ! ! R6 R(2,14) 1.1039 estimate D2E/DX2 ! ! R7 R(3,4) 1.506 estimate D2E/DX2 ! ! R8 R(3,13) 1.1039 estimate D2E/DX2 ! ! R9 R(4,5) 1.5352 estimate D2E/DX2 ! ! R10 R(4,11) 1.1154 estimate D2E/DX2 ! ! R11 R(4,12) 1.1158 estimate D2E/DX2 ! ! R12 R(5,6) 1.5329 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.1166 estimate D2E/DX2 ! ! R15 R(6,7) 1.1165 estimate D2E/DX2 ! ! R16 R(6,8) 1.1166 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8567 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.0201 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4063 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.4759 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.2747 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.7087 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.2187 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.3661 estimate D2E/DX2 ! ! A9 A(3,2,14) 119.4086 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2187 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.4086 estimate D2E/DX2 ! ! A12 A(4,3,13) 117.3661 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8567 estimate D2E/DX2 ! ! A14 A(3,4,11) 108.0201 estimate D2E/DX2 ! ! A15 A(3,4,12) 109.4063 estimate D2E/DX2 ! ! A16 A(5,4,11) 110.4759 estimate D2E/DX2 ! ! A17 A(5,4,12) 109.2747 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.7087 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9993 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.9799 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.9827 estimate D2E/DX2 ! ! A22 A(6,5,9) 109.0047 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.6648 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.1609 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.9993 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.9799 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.9827 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.0047 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6648 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.1609 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -15.9735 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 164.9705 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 105.8184 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -73.2376 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -137.1981 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 43.7459 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 46.5456 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -73.5246 estimate D2E/DX2 ! ! D9 D(2,1,6,8) 168.6829 estimate D2E/DX2 ! ! D10 D(15,1,6,5) -73.8236 estimate D2E/DX2 ! ! D11 D(15,1,6,7) 166.1062 estimate D2E/DX2 ! ! D12 D(15,1,6,8) 48.3138 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 167.8463 estimate D2E/DX2 ! ! D14 D(16,1,6,7) 47.776 estimate D2E/DX2 ! ! D15 D(16,1,6,8) -70.0164 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.3297 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.3673 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 179.3673 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -1.595 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -15.9735 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 105.8184 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -137.1981 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 164.9705 estimate D2E/DX2 ! ! D24 D(13,3,4,11) -73.2376 estimate D2E/DX2 ! ! D25 D(13,3,4,12) 43.7459 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 46.5456 estimate D2E/DX2 ! ! D27 D(3,4,5,9) -73.5246 estimate D2E/DX2 ! ! D28 D(3,4,5,10) 168.6829 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -73.8236 estimate D2E/DX2 ! ! D30 D(11,4,5,9) 166.1062 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 48.3138 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 167.8463 estimate D2E/DX2 ! ! D33 D(12,4,5,9) 47.776 estimate D2E/DX2 ! ! D34 D(12,4,5,10) -70.0164 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -63.0509 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 57.6086 estimate D2E/DX2 ! ! D37 D(4,5,6,8) 175.2171 estimate D2E/DX2 ! ! D38 D(9,5,6,1) 57.6086 estimate D2E/DX2 ! ! D39 D(9,5,6,7) 178.268 estimate D2E/DX2 ! ! D40 D(9,5,6,8) -64.1234 estimate D2E/DX2 ! ! D41 D(10,5,6,1) 175.2171 estimate D2E/DX2 ! ! D42 D(10,5,6,7) -64.1234 estimate D2E/DX2 ! ! D43 D(10,5,6,8) 53.4851 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= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505988 3 6 0 1.122048 0.000000 2.240757 4 6 0 2.502460 0.007249 1.638753 5 6 0 2.479972 -0.377781 0.152795 6 6 0 1.369828 0.392106 -0.571532 7 1 0 1.539833 1.487381 -0.437367 8 1 0 1.398698 0.186166 -1.668630 9 1 0 2.292486 -1.473148 0.045324 10 1 0 3.473400 -0.166472 -0.311231 11 1 0 2.931114 1.028526 1.770760 12 1 0 3.153232 -0.708478 2.194895 13 1 0 1.048724 0.010619 3.342207 14 1 0 -0.980261 -0.016152 2.013441 15 1 0 -0.289138 -1.020544 -0.345059 16 1 0 -0.772175 0.715090 -0.370750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505988 0.000000 3 C 2.505990 1.341222 0.000000 4 C 2.991299 2.505990 1.505988 0.000000 5 C 2.513231 2.850283 2.519179 1.535195 0.000000 6 C 1.535195 2.519179 2.850283 2.513231 1.532905 7 H 2.185104 2.891369 3.091795 2.725383 2.170480 8 H 2.185255 3.474077 3.923583 3.491287 2.191981 9 H 2.725383 3.091795 2.891369 2.185104 1.116480 10 H 3.491287 3.923583 3.474077 2.185255 1.116633 11 H 3.575596 3.117595 2.133421 1.115426 2.190671 12 H 3.906709 3.304452 2.151686 1.115825 2.175502 13 H 3.502897 2.114625 1.103939 2.239446 3.517340 14 H 2.239446 1.103939 2.114625 3.502897 3.945377 15 H 1.115426 2.133421 3.117595 3.575596 2.885996 16 H 1.115825 2.151686 3.304452 3.906709 3.470581 6 7 8 9 10 6 C 0.000000 7 H 1.116480 0.000000 8 H 1.116633 1.796967 0.000000 9 H 2.170480 3.092605 2.547512 0.000000 10 H 2.191981 2.547512 2.504251 1.796967 0.000000 11 H 2.885996 2.649912 3.858403 3.105373 2.461052 12 H 3.470581 3.788622 4.336543 2.438494 2.583978 13 H 3.945377 4.087444 5.026111 3.823342 4.388397 14 H 3.517340 3.823342 4.388397 4.087444 5.026111 15 H 2.190671 3.105373 2.461052 2.649912 3.858403 16 H 2.175502 2.438494 2.583978 3.788622 4.336543 11 12 13 14 15 11 H 0.000000 12 H 1.801780 0.000000 13 H 2.654990 2.502475 0.000000 14 H 4.055749 4.194998 2.425514 0.000000 15 H 4.364103 4.289366 4.055749 2.654990 0.000000 16 H 4.289366 4.900806 4.194998 2.502475 1.801780 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 -0.001122 1.495649 0.043062 2 6 0 0.001122 0.670610 1.302945 3 6 0 -0.001122 -0.670610 1.302945 4 6 0 0.001122 -1.495649 0.043062 5 6 0 -0.386054 -0.662127 -1.186637 6 6 0 0.386054 0.662127 -1.186637 7 1 0 1.481016 0.444570 -1.170682 8 1 0 0.178394 1.239352 -2.119673 9 1 0 -1.481016 -0.444570 -1.170682 10 1 0 -0.178394 -1.239352 -2.119673 11 1 0 1.021314 -1.928281 -0.084272 12 1 0 -0.715710 -2.343552 0.153865 13 1 0 0.011356 -1.212704 2.264538 14 1 0 -0.011356 1.212704 2.264538 15 1 0 -1.021314 1.928281 -0.084272 16 1 0 0.715710 2.343552 0.153865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7071919 4.5438080 2.5605199 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 235.9676756586 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= 1.96D-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 (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -234.715761810 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17206 -10.17206 -10.16908 -10.16885 -10.16581 Alpha occ. eigenvalues -- -10.16499 -0.83283 -0.73974 -0.73863 -0.61554 Alpha occ. eigenvalues -- -0.59575 -0.50875 -0.49114 -0.44362 -0.42779 Alpha occ. eigenvalues -- -0.40808 -0.38982 -0.38253 -0.37804 -0.33139 Alpha occ. eigenvalues -- -0.31617 -0.30603 -0.24392 Alpha virt. eigenvalues -- -0.00142 0.01241 0.02432 0.02578 0.02677 Alpha virt. eigenvalues -- 0.04493 0.04553 0.06310 0.06458 0.07350 Alpha virt. eigenvalues -- 0.08976 0.10014 0.10014 0.10528 0.11237 Alpha virt. eigenvalues -- 0.11577 0.11825 0.14087 0.14380 0.15490 Alpha virt. eigenvalues -- 0.16604 0.16674 0.17867 0.18384 0.19111 Alpha virt. eigenvalues -- 0.19644 0.20447 0.21545 0.22578 0.22671 Alpha virt. eigenvalues -- 0.23062 0.24489 0.25503 0.25844 0.26632 Alpha virt. eigenvalues -- 0.27318 0.29113 0.29212 0.32309 0.33875 Alpha virt. eigenvalues -- 0.39978 0.41129 0.42655 0.43349 0.46328 Alpha virt. eigenvalues -- 0.46820 0.48437 0.50621 0.52043 0.53008 Alpha virt. eigenvalues -- 0.53541 0.54473 0.55484 0.56821 0.58175 Alpha virt. eigenvalues -- 0.58525 0.62164 0.62484 0.63189 0.64645 Alpha virt. eigenvalues -- 0.64868 0.66613 0.68418 0.68600 0.69863 Alpha virt. eigenvalues -- 0.71012 0.71612 0.73105 0.73252 0.75458 Alpha virt. eigenvalues -- 0.77066 0.80522 0.81931 0.82539 0.86793 Alpha virt. eigenvalues -- 0.87367 0.90563 0.95531 0.97947 1.01108 Alpha virt. eigenvalues -- 1.01909 1.07369 1.09440 1.12865 1.15903 Alpha virt. eigenvalues -- 1.16773 1.17783 1.19197 1.24916 1.25663 Alpha virt. eigenvalues -- 1.25822 1.27932 1.30127 1.31682 1.33103 Alpha virt. eigenvalues -- 1.36720 1.37901 1.38797 1.39044 1.41003 Alpha virt. eigenvalues -- 1.48529 1.48978 1.52598 1.54159 1.63875 Alpha virt. eigenvalues -- 1.69740 1.71540 1.78737 1.79226 1.79688 Alpha virt. eigenvalues -- 1.84668 1.87457 1.92910 1.93417 1.98000 Alpha virt. eigenvalues -- 2.02759 2.11933 2.12181 2.13517 2.13965 Alpha virt. eigenvalues -- 2.20303 2.22247 2.24760 2.28618 2.29549 Alpha virt. eigenvalues -- 2.30782 2.33469 2.36819 2.37425 2.43769 Alpha virt. eigenvalues -- 2.46484 2.49481 2.55011 2.55094 2.67491 Alpha virt. eigenvalues -- 2.68345 2.71979 2.72120 2.76643 2.78916 Alpha virt. eigenvalues -- 2.79825 2.83272 2.83753 2.85941 2.90310 Alpha virt. eigenvalues -- 2.92058 2.98590 3.00892 3.08633 3.10673 Alpha virt. eigenvalues -- 3.14388 3.24291 3.26575 3.30699 3.31115 Alpha virt. eigenvalues -- 3.34793 3.37161 3.39733 3.39814 3.45693 Alpha virt. eigenvalues -- 3.48091 3.49156 3.49827 3.52851 3.55898 Alpha virt. eigenvalues -- 3.59222 3.59247 3.60934 3.62400 3.63154 Alpha virt. eigenvalues -- 3.63753 3.66587 3.67166 3.70275 3.70772 Alpha virt. eigenvalues -- 3.72732 3.74068 3.80866 3.81314 3.85662 Alpha virt. eigenvalues -- 3.89487 3.94511 3.98189 4.17769 4.18381 Alpha virt. eigenvalues -- 4.22097 4.25509 4.36488 4.39027 4.50445 Alpha virt. eigenvalues -- 4.52639 4.52707 4.91465 23.73442 23.85206 Alpha virt. eigenvalues -- 23.93432 23.97717 24.03405 24.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114663 0.318630 -0.026386 -0.080641 -0.039043 0.258086 2 C 0.318630 4.890276 0.728118 -0.026386 -0.082362 -0.022074 3 C -0.026386 0.728118 4.890276 0.318630 -0.022074 -0.082362 4 C -0.080641 -0.026386 0.318630 5.114663 0.258086 -0.039043 5 C -0.039043 -0.082362 -0.022074 0.258086 5.128610 0.221490 6 C 0.258086 -0.022074 -0.082362 -0.039043 0.221490 5.128610 7 H -0.059859 0.008363 0.001202 0.000712 -0.063264 0.450785 8 H -0.039467 0.018729 -0.006355 0.019111 -0.041979 0.402467 9 H 0.000712 0.001202 0.008363 -0.059859 0.450785 -0.063264 10 H 0.019111 -0.006355 0.018729 -0.039467 0.402467 -0.041979 11 H 0.005399 -0.008534 -0.073859 0.450617 -0.038986 -0.014117 12 H -0.004796 0.010841 -0.050044 0.400429 -0.036939 0.021206 13 H 0.007216 -0.022876 0.372659 -0.038979 0.012590 -0.000419 14 H -0.038979 0.372659 -0.022876 0.007216 -0.000419 0.012590 15 H 0.450617 -0.073859 -0.008534 0.005399 -0.014117 -0.038986 16 H 0.400429 -0.050044 0.010841 -0.004796 0.021206 -0.036939 7 8 9 10 11 12 1 C -0.059859 -0.039467 0.000712 0.019111 0.005399 -0.004796 2 C 0.008363 0.018729 0.001202 -0.006355 -0.008534 0.010841 3 C 0.001202 -0.006355 0.008363 0.018729 -0.073859 -0.050044 4 C 0.000712 0.019111 -0.059859 -0.039467 0.450617 0.400429 5 C -0.063264 -0.041979 0.450785 0.402467 -0.038986 -0.036939 6 C 0.450785 0.402467 -0.063264 -0.041979 -0.014117 0.021206 7 H 0.599348 -0.038210 0.007706 -0.005083 0.000414 0.000174 8 H -0.038210 0.610274 -0.005083 -0.006190 -0.000269 -0.000370 9 H 0.007706 -0.005083 0.599348 -0.038210 0.007675 -0.009003 10 H -0.005083 -0.006190 -0.038210 0.610274 -0.008869 -0.003094 11 H 0.000414 -0.000269 0.007675 -0.008869 0.605925 -0.041110 12 H 0.000174 -0.000370 -0.009003 -0.003094 -0.041110 0.614004 13 H -0.000215 0.000104 -0.000143 -0.000383 0.000870 -0.006074 14 H -0.000143 -0.000383 -0.000215 0.000104 -0.000411 -0.000269 15 H 0.007675 -0.008869 0.000414 -0.000269 -0.000531 0.000469 16 H -0.009003 -0.003094 0.000174 -0.000370 0.000469 -0.000011 13 14 15 16 1 C 0.007216 -0.038979 0.450617 0.400429 2 C -0.022876 0.372659 -0.073859 -0.050044 3 C 0.372659 -0.022876 -0.008534 0.010841 4 C -0.038979 0.007216 0.005399 -0.004796 5 C 0.012590 -0.000419 -0.014117 0.021206 6 C -0.000419 0.012590 -0.038986 -0.036939 7 H -0.000215 -0.000143 0.007675 -0.009003 8 H 0.000104 -0.000383 -0.008869 -0.003094 9 H -0.000143 -0.000215 0.000414 0.000174 10 H -0.000383 0.000104 -0.000269 -0.000370 11 H 0.000870 -0.000411 -0.000531 0.000469 12 H -0.006074 -0.000269 0.000469 -0.000011 13 H 0.609098 -0.011957 -0.000411 -0.000269 14 H -0.011957 0.609098 0.000870 -0.006074 15 H -0.000411 0.000870 0.605925 -0.041110 16 H -0.000269 -0.006074 -0.041110 0.614004 Mulliken charges: 1 1 C -0.285693 2 C -0.056329 3 C -0.056329 4 C -0.285693 5 C -0.156052 6 C -0.156052 7 H 0.099398 8 H 0.099585 9 H 0.099398 10 H 0.099585 11 H 0.115317 12 H 0.104586 13 H 0.079189 14 H 0.079189 15 H 0.115317 16 H 0.104586 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065790 2 C 0.022860 3 C 0.022860 4 C -0.065790 5 C 0.042930 6 C 0.042930 Electronic spatial extent (au): = 554.7493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.3356 Tot= 0.3356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9491 YY= -37.9014 ZZ= -39.0050 XY= -0.0731 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9973 YY= 1.0504 ZZ= -0.0531 XY= -0.0731 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.5856 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9731 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.5917 XYZ= 0.6893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.5729 YYYY= -360.3599 ZZZZ= -335.1732 XXXY= -11.8319 XXXZ= 0.0000 YYYX= -7.4791 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.4200 XXZZ= -79.4609 YYZZ= -112.6428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7312 N-N= 2.359676756586D+02 E-N=-1.015214532567D+03 KE= 2.332992402308D+02 Symmetry A KE= 1.182038057289D+02 Symmetry B KE= 1.150954345019D+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 -0.008340399 0.003485112 -0.004348365 2 6 -0.000109168 -0.000943084 0.011696143 3 6 -0.010680200 0.000886422 0.004780029 4 6 0.007330900 -0.003490414 0.005889946 5 6 0.009502798 -0.002336330 -0.006664062 6 6 0.002302207 0.002398326 -0.011363063 7 1 -0.002980388 -0.012104514 -0.001979932 8 1 -0.000286720 0.003494506 0.013211219 9 1 0.002968112 0.012104450 0.001998679 10 1 -0.011983976 -0.003558947 0.005527052 11 1 -0.000369023 -0.011219347 -0.001132508 12 1 -0.005572445 0.010718863 -0.004563121 13 1 0.000681522 0.000046179 -0.011144051 14 1 0.009942514 0.000009615 -0.005079646 15 1 0.001150228 0.011223450 -0.000060450 16 1 0.006444042 -0.010714286 0.003232128 ------------------------------------------------------------------- Cartesian Forces: Max 0.013211219 RMS 0.006902169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013632173 RMS 0.004304404 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.00605 0.01223 0.01289 0.01747 Eigenvalues --- 0.03018 0.03134 0.04261 0.04309 0.04917 Eigenvalues --- 0.05273 0.05759 0.06021 0.07314 0.07865 Eigenvalues --- 0.07871 0.09293 0.09300 0.09365 0.11676 Eigenvalues --- 0.12069 0.15997 0.15999 0.18453 0.18794 Eigenvalues --- 0.21990 0.28003 0.28100 0.28206 0.31036 Eigenvalues --- 0.31403 0.31908 0.31908 0.31923 0.31923 Eigenvalues --- 0.31991 0.31991 0.32032 0.32032 0.33250 Eigenvalues --- 0.33250 0.54717 RFO step: Lambda=-5.76448350D-03 EMin= 5.21793675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01938588 RMS(Int)= 0.00023330 Iteration 2 RMS(Cart)= 0.00025057 RMS(Int)= 0.00007311 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007311 ClnCor: largest displacement from symmetrization is 7.80D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84590 0.00111 0.00000 0.00244 0.00246 2.84837 R2 2.90110 -0.00137 0.00000 -0.00440 -0.00444 2.89665 R3 2.10785 -0.01055 0.00000 -0.03235 -0.03235 2.07550 R4 2.10860 -0.01240 0.00000 -0.03807 -0.03807 2.07053 R5 2.53454 -0.01004 0.00000 -0.01851 -0.01846 2.51609 R6 2.08614 -0.01116 0.00000 -0.03300 -0.03300 2.05314 R7 2.84590 0.00111 0.00000 0.00244 0.00246 2.84837 R8 2.08614 -0.01116 0.00000 -0.03300 -0.03300 2.05314 R9 2.90110 -0.00137 0.00000 -0.00440 -0.00444 2.89665 R10 2.10785 -0.01055 0.00000 -0.03235 -0.03235 2.07550 R11 2.10860 -0.01240 0.00000 -0.03807 -0.03807 2.07053 R12 2.89677 -0.00137 0.00000 -0.00119 -0.00121 2.89556 R13 2.10984 -0.01257 0.00000 -0.03866 -0.03866 2.07118 R14 2.11013 -0.01363 0.00000 -0.04197 -0.04197 2.06817 R15 2.10984 -0.01257 0.00000 -0.03866 -0.03866 2.07118 R16 2.11013 -0.01363 0.00000 -0.04197 -0.04197 2.06817 A1 1.95227 -0.00113 0.00000 0.00256 0.00231 1.95458 A2 1.88531 0.00171 0.00000 0.01712 0.01723 1.90254 A3 1.90950 0.00055 0.00000 0.00657 0.00646 1.91596 A4 1.92817 -0.00087 0.00000 -0.01186 -0.01184 1.91633 A5 1.90720 0.00193 0.00000 0.01671 0.01668 1.92389 A6 1.87987 -0.00224 0.00000 -0.03251 -0.03248 1.84739 A7 2.15057 0.00138 0.00000 0.00508 0.00501 2.15558 A8 2.04843 -0.00062 0.00000 -0.00209 -0.00208 2.04635 A9 2.08407 -0.00076 0.00000 -0.00285 -0.00283 2.08124 A10 2.15057 0.00138 0.00000 0.00508 0.00501 2.15558 A11 2.08407 -0.00076 0.00000 -0.00285 -0.00283 2.08124 A12 2.04843 -0.00062 0.00000 -0.00209 -0.00208 2.04635 A13 1.95227 -0.00113 0.00000 0.00256 0.00231 1.95458 A14 1.88531 0.00171 0.00000 0.01712 0.01723 1.90254 A15 1.90950 0.00055 0.00000 0.00657 0.00646 1.91596 A16 1.92817 -0.00087 0.00000 -0.01186 -0.01184 1.91633 A17 1.90720 0.00193 0.00000 0.01671 0.01668 1.92389 A18 1.87987 -0.00224 0.00000 -0.03251 -0.03248 1.84739 A19 1.91985 0.00038 0.00000 0.01378 0.01356 1.93341 A20 1.91951 -0.00080 0.00000 -0.01681 -0.01680 1.90271 A21 1.91956 0.00005 0.00000 0.00540 0.00531 1.92487 A22 1.90249 -0.00009 0.00000 -0.00184 -0.00170 1.90079 A23 1.93147 0.00075 0.00000 0.00722 0.00710 1.93856 A24 1.87031 -0.00032 0.00000 -0.00865 -0.00867 1.86164 A25 1.91985 0.00038 0.00000 0.01378 0.01356 1.93341 A26 1.91951 -0.00080 0.00000 -0.01681 -0.01680 1.90271 A27 1.91956 0.00005 0.00000 0.00540 0.00531 1.92487 A28 1.90249 -0.00009 0.00000 -0.00184 -0.00170 1.90079 A29 1.93147 0.00075 0.00000 0.00722 0.00710 1.93856 A30 1.87031 -0.00032 0.00000 -0.00865 -0.00867 1.86164 D1 -0.27879 0.00079 0.00000 0.02242 0.02244 -0.25635 D2 2.87928 0.00072 0.00000 0.01262 0.01263 2.89191 D3 1.84688 0.00014 0.00000 0.02075 0.02078 1.86766 D4 -1.27824 0.00007 0.00000 0.01096 0.01098 -1.26726 D5 -2.39456 -0.00127 0.00000 -0.00481 -0.00480 -2.39936 D6 0.76351 -0.00135 0.00000 -0.01461 -0.01461 0.74890 D7 0.81237 -0.00125 0.00000 -0.03277 -0.03285 0.77953 D8 -1.28325 -0.00087 0.00000 -0.02857 -0.02856 -1.31181 D9 2.94407 -0.00003 0.00000 -0.01112 -0.01114 2.93294 D10 -1.28846 -0.00207 0.00000 -0.04807 -0.04809 -1.33656 D11 2.89910 -0.00169 0.00000 -0.04388 -0.04380 2.85530 D12 0.84323 -0.00085 0.00000 -0.02642 -0.02638 0.81685 D13 2.92947 0.00001 0.00000 -0.01143 -0.01144 2.91803 D14 0.83385 0.00039 0.00000 -0.00723 -0.00715 0.82670 D15 -1.22202 0.00123 0.00000 0.01022 0.01027 -1.21175 D16 0.00575 -0.00054 0.00000 -0.01734 -0.01733 -0.01157 D17 3.13055 -0.00046 0.00000 -0.00734 -0.00733 3.12322 D18 3.13055 -0.00046 0.00000 -0.00734 -0.00733 3.12322 D19 -0.02784 -0.00037 0.00000 0.00265 0.00267 -0.02517 D20 -0.27879 0.00079 0.00000 0.02242 0.02244 -0.25635 D21 1.84688 0.00014 0.00000 0.02075 0.02078 1.86766 D22 -2.39456 -0.00127 0.00000 -0.00481 -0.00480 -2.39936 D23 2.87928 0.00072 0.00000 0.01262 0.01263 2.89191 D24 -1.27824 0.00007 0.00000 0.01096 0.01098 -1.26726 D25 0.76351 -0.00135 0.00000 -0.01461 -0.01461 0.74890 D26 0.81237 -0.00125 0.00000 -0.03277 -0.03285 0.77953 D27 -1.28325 -0.00087 0.00000 -0.02857 -0.02856 -1.31181 D28 2.94407 -0.00003 0.00000 -0.01112 -0.01114 2.93294 D29 -1.28846 -0.00207 0.00000 -0.04807 -0.04809 -1.33656 D30 2.89910 -0.00169 0.00000 -0.04388 -0.04380 2.85530 D31 0.84323 -0.00085 0.00000 -0.02642 -0.02638 0.81685 D32 2.92947 0.00001 0.00000 -0.01143 -0.01144 2.91803 D33 0.83385 0.00039 0.00000 -0.00723 -0.00715 0.82670 D34 -1.22202 0.00123 0.00000 0.01022 0.01027 -1.21175 D35 -1.10045 0.00098 0.00000 0.03720 0.03736 -1.06308 D36 1.00546 0.00017 0.00000 0.02386 0.02394 1.02940 D37 3.05812 0.00016 0.00000 0.01643 0.01649 3.07460 D38 1.00546 0.00017 0.00000 0.02386 0.02394 1.02940 D39 3.11136 -0.00064 0.00000 0.01051 0.01051 3.12188 D40 -1.11917 -0.00065 0.00000 0.00309 0.00306 -1.11610 D41 3.05812 0.00016 0.00000 0.01643 0.01649 3.07460 D42 -1.11917 -0.00065 0.00000 0.00309 0.00306 -1.11610 D43 0.93349 -0.00065 0.00000 -0.00434 -0.00439 0.92910 Item Value Threshold Converged? Maximum Force 0.013632 0.000450 NO RMS Force 0.004304 0.000300 NO Maximum Displacement 0.067563 0.001800 NO RMS Displacement 0.019438 0.001200 NO Predicted change in Energy=-3.000685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003741 0.007930 0.001789 2 6 0 0.003845 -0.001316 1.509033 3 6 0 1.117716 0.001313 2.238456 4 6 0 2.502341 -0.000701 1.642859 5 6 0 2.486312 -0.366326 0.154346 6 6 0 1.365908 0.380664 -0.576778 7 1 0 1.522055 1.459048 -0.458600 8 1 0 1.392398 0.175629 -1.651500 9 1 0 2.318967 -1.444769 0.053269 10 1 0 3.460183 -0.156038 -0.298558 11 1 0 2.950912 0.992804 1.777064 12 1 0 3.143185 -0.695646 2.196825 13 1 0 1.042450 0.011562 3.322273 14 1 0 -0.959478 -0.017019 2.011219 15 1 0 -0.302944 -0.984791 -0.360514 16 1 0 -0.769888 0.702217 -0.360831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507291 0.000000 3 C 2.502077 1.331456 0.000000 4 C 2.995602 2.502077 1.507291 0.000000 5 C 2.522638 2.851500 2.520264 1.532844 0.000000 6 C 1.532844 2.520264 2.851500 2.522638 1.532266 7 H 2.155401 2.882569 3.092344 2.740065 2.153481 8 H 2.170413 3.456639 3.903536 3.480785 2.179780 9 H 2.740065 3.092344 2.882569 2.155401 1.096020 10 H 3.480785 3.903536 3.456639 2.170413 1.094426 11 H 3.584907 3.121749 2.134607 1.098307 2.167096 12 H 3.900814 3.287949 2.142431 1.095677 2.170635 13 H 3.481400 2.089666 1.086475 2.225278 3.501899 14 H 2.225278 1.086475 2.089666 3.481400 3.929817 15 H 1.098307 2.134607 3.121749 3.584907 2.903020 16 H 1.095677 2.142431 3.287949 3.900814 3.465549 6 7 8 9 10 6 C 0.000000 7 H 1.096020 0.000000 8 H 1.094426 1.756981 0.000000 9 H 2.153481 3.054378 2.527935 0.000000 10 H 2.179780 2.527935 2.493228 1.756981 0.000000 11 H 2.903020 2.693921 3.853803 3.051653 2.426398 12 H 3.465549 3.784449 4.316710 2.415648 2.572665 13 H 3.929817 4.076792 4.988767 3.799576 4.357056 14 H 3.501899 3.799576 4.357056 4.076792 4.988767 15 H 2.167096 3.051653 2.426398 2.693921 3.853803 16 H 2.170635 2.415648 2.572665 3.784449 4.316710 11 12 13 14 15 11 H 0.000000 12 H 1.750438 0.000000 13 H 2.644377 2.485933 0.000000 14 H 4.045457 4.162550 2.393198 0.000000 15 H 4.366658 4.301092 4.045457 2.644377 0.000000 16 H 4.301092 4.879320 4.162550 2.485933 1.750438 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 0.002238 1.497799 0.046203 2 6 0 -0.002238 0.665724 1.303008 3 6 0 0.002238 -0.665724 1.303008 4 6 0 -0.002238 -1.497799 0.046203 5 6 0 -0.372568 -0.669442 -1.189228 6 6 0 0.372568 0.669442 -1.189228 7 1 0 1.451256 0.475566 -1.179007 8 1 0 0.164120 1.235763 -2.102244 9 1 0 -1.451256 -0.475566 -1.179007 10 1 0 -0.164120 -1.235763 -2.102244 11 1 0 0.991501 -1.945213 -0.090123 12 1 0 -0.695692 -2.338366 0.160565 13 1 0 0.015950 -1.196492 2.250913 14 1 0 -0.015950 1.196492 2.250913 15 1 0 -0.991501 1.945213 -0.090123 16 1 0 0.695692 2.338366 0.160565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7362192 4.5574561 2.5580859 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 236.8514267452 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= 1.82D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273836/Gau-215525.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001457 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -234.718773893 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 0.000055750 -0.000157377 0.000503668 2 6 0.000040054 -0.000543442 0.000010575 3 6 -0.000027418 0.000543508 -0.000029871 4 6 -0.000484453 0.000155126 0.000150993 5 6 0.000047725 -0.000780867 -0.000712275 6 6 0.000631343 0.000784434 -0.000324711 7 1 0.000034644 0.000048328 -0.000325496 8 1 0.000223153 -0.000345399 0.000771324 9 1 0.000284658 -0.000046651 -0.000162102 10 1 -0.000797304 0.000342384 0.000105446 11 1 0.000646954 -0.000329576 0.000536912 12 1 -0.000202712 0.000482235 -0.000035614 13 1 0.000239329 0.000018249 -0.000044183 14 1 -0.000055117 -0.000017282 -0.000237122 15 1 -0.000751805 0.000329025 -0.000376796 16 1 0.000115200 -0.000482695 0.000169251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797304 RMS 0.000393775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687420 RMS 0.000224388 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-03 DEPred=-3.00D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 6.0039D-01 Trust test= 1.00D+00 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00587 0.01220 0.01288 0.01743 Eigenvalues --- 0.02969 0.03046 0.04151 0.04267 0.04906 Eigenvalues --- 0.05248 0.05745 0.05919 0.07418 0.08007 Eigenvalues --- 0.08044 0.09359 0.09361 0.09473 0.11788 Eigenvalues --- 0.12173 0.15999 0.16000 0.18641 0.18987 Eigenvalues --- 0.21976 0.28011 0.28074 0.28189 0.31036 Eigenvalues --- 0.31198 0.31432 0.31908 0.31923 0.31963 Eigenvalues --- 0.31982 0.31991 0.32032 0.32304 0.33250 Eigenvalues --- 0.33368 0.54804 RFO step: Lambda=-8.33868179D-05 EMin= 5.15590807D-03 Quartic linear search produced a step of 0.02975. Iteration 1 RMS(Cart)= 0.00757819 RMS(Int)= 0.00003927 Iteration 2 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84837 -0.00016 0.00007 -0.00077 -0.00070 2.84767 R2 2.89665 0.00059 -0.00013 0.00238 0.00224 2.89890 R3 2.07550 0.00003 -0.00096 0.00090 -0.00006 2.07544 R4 2.07053 -0.00044 -0.00113 -0.00048 -0.00162 2.06891 R5 2.51609 0.00012 -0.00055 0.00046 -0.00008 2.51600 R6 2.05314 -0.00006 -0.00098 0.00063 -0.00036 2.05278 R7 2.84837 -0.00016 0.00007 -0.00077 -0.00070 2.84767 R8 2.05314 -0.00006 -0.00098 0.00063 -0.00036 2.05278 R9 2.89665 0.00059 -0.00013 0.00238 0.00224 2.89890 R10 2.07550 0.00003 -0.00096 0.00090 -0.00006 2.07544 R11 2.07053 -0.00044 -0.00113 -0.00048 -0.00162 2.06891 R12 2.89556 -0.00036 -0.00004 -0.00082 -0.00085 2.89471 R13 2.07118 0.00002 -0.00115 0.00101 -0.00014 2.07104 R14 2.06817 -0.00069 -0.00125 -0.00118 -0.00243 2.06573 R15 2.07118 0.00002 -0.00115 0.00101 -0.00014 2.07104 R16 2.06817 -0.00069 -0.00125 -0.00118 -0.00243 2.06573 A1 1.95458 -0.00011 0.00007 0.00130 0.00135 1.95592 A2 1.90254 0.00010 0.00051 0.00294 0.00344 1.90598 A3 1.91596 -0.00004 0.00019 -0.00277 -0.00258 1.91338 A4 1.91633 0.00025 -0.00035 0.00432 0.00395 1.92028 A5 1.92389 0.00017 0.00050 -0.00094 -0.00044 1.92345 A6 1.84739 -0.00038 -0.00097 -0.00514 -0.00610 1.84129 A7 2.15558 0.00008 0.00015 0.00051 0.00063 2.15622 A8 2.04635 -0.00028 -0.00006 -0.00180 -0.00187 2.04448 A9 2.08124 0.00021 -0.00008 0.00134 0.00125 2.08249 A10 2.15558 0.00008 0.00015 0.00051 0.00063 2.15622 A11 2.08124 0.00021 -0.00008 0.00134 0.00125 2.08249 A12 2.04635 -0.00028 -0.00006 -0.00180 -0.00187 2.04448 A13 1.95458 -0.00011 0.00007 0.00130 0.00135 1.95592 A14 1.90254 0.00010 0.00051 0.00294 0.00344 1.90598 A15 1.91596 -0.00004 0.00019 -0.00277 -0.00258 1.91338 A16 1.91633 0.00025 -0.00035 0.00432 0.00395 1.92028 A17 1.92389 0.00017 0.00050 -0.00094 -0.00044 1.92345 A18 1.84739 -0.00038 -0.00097 -0.00514 -0.00610 1.84129 A19 1.93341 -0.00005 0.00040 0.00176 0.00214 1.93555 A20 1.90271 0.00012 -0.00050 0.00308 0.00258 1.90529 A21 1.92487 0.00009 0.00016 -0.00152 -0.00137 1.92350 A22 1.90079 0.00009 -0.00005 0.00258 0.00253 1.90332 A23 1.93856 -0.00026 0.00021 -0.00625 -0.00604 1.93252 A24 1.86164 0.00002 -0.00026 0.00053 0.00027 1.86192 A25 1.93341 -0.00005 0.00040 0.00176 0.00214 1.93555 A26 1.90271 0.00012 -0.00050 0.00308 0.00258 1.90529 A27 1.92487 0.00009 0.00016 -0.00152 -0.00137 1.92350 A28 1.90079 0.00009 -0.00005 0.00258 0.00253 1.90332 A29 1.93856 -0.00026 0.00021 -0.00625 -0.00604 1.93252 A30 1.86164 0.00002 -0.00026 0.00053 0.00027 1.86192 D1 -0.25635 0.00007 0.00067 0.00973 0.01040 -0.24596 D2 2.89191 -0.00002 0.00038 0.00136 0.00174 2.89365 D3 1.86766 0.00038 0.00062 0.01804 0.01866 1.88633 D4 -1.26726 0.00029 0.00033 0.00968 0.01001 -1.25725 D5 -2.39936 -0.00004 -0.00014 0.01201 0.01186 -2.38750 D6 0.74890 -0.00013 -0.00043 0.00364 0.00321 0.75211 D7 0.77953 0.00012 -0.00098 -0.00662 -0.00760 0.77192 D8 -1.31181 -0.00003 -0.00085 -0.01285 -0.01370 -1.32551 D9 2.93294 -0.00018 -0.00033 -0.01443 -0.01476 2.91818 D10 -1.33656 -0.00010 -0.00143 -0.01419 -0.01563 -1.35218 D11 2.85530 -0.00026 -0.00130 -0.02042 -0.02173 2.83357 D12 0.81685 -0.00040 -0.00078 -0.02200 -0.02279 0.79407 D13 2.91803 0.00012 -0.00034 -0.00994 -0.01028 2.90775 D14 0.82670 -0.00004 -0.00021 -0.01617 -0.01638 0.81032 D15 -1.21175 -0.00018 0.00031 -0.01775 -0.01744 -1.22919 D16 -0.01157 -0.00008 -0.00052 -0.01145 -0.01197 -0.02354 D17 3.12322 0.00001 -0.00022 -0.00294 -0.00315 3.12007 D18 3.12322 0.00001 -0.00022 -0.00294 -0.00315 3.12007 D19 -0.02517 0.00010 0.00008 0.00558 0.00567 -0.01950 D20 -0.25635 0.00007 0.00067 0.00973 0.01040 -0.24596 D21 1.86766 0.00038 0.00062 0.01804 0.01866 1.88633 D22 -2.39936 -0.00004 -0.00014 0.01201 0.01186 -2.38750 D23 2.89191 -0.00002 0.00038 0.00136 0.00174 2.89365 D24 -1.26726 0.00029 0.00033 0.00968 0.01001 -1.25725 D25 0.74890 -0.00013 -0.00043 0.00364 0.00321 0.75211 D26 0.77953 0.00012 -0.00098 -0.00662 -0.00760 0.77192 D27 -1.31181 -0.00003 -0.00085 -0.01285 -0.01370 -1.32551 D28 2.93294 -0.00018 -0.00033 -0.01443 -0.01476 2.91818 D29 -1.33656 -0.00010 -0.00143 -0.01419 -0.01563 -1.35218 D30 2.85530 -0.00026 -0.00130 -0.02042 -0.02173 2.83357 D31 0.81685 -0.00040 -0.00078 -0.02200 -0.02279 0.79407 D32 2.91803 0.00012 -0.00034 -0.00994 -0.01028 2.90775 D33 0.82670 -0.00004 -0.00021 -0.01617 -0.01638 0.81032 D34 -1.21175 -0.00018 0.00031 -0.01775 -0.01744 -1.22919 D35 -1.06308 -0.00016 0.00111 0.00633 0.00744 -1.05564 D36 1.02940 0.00002 0.00071 0.01285 0.01356 1.04296 D37 3.07460 -0.00006 0.00049 0.01142 0.01191 3.08651 D38 1.02940 0.00002 0.00071 0.01285 0.01356 1.04296 D39 3.12188 0.00019 0.00031 0.01937 0.01968 3.14156 D40 -1.11610 0.00011 0.00009 0.01794 0.01803 -1.09807 D41 3.07460 -0.00006 0.00049 0.01142 0.01191 3.08651 D42 -1.11610 0.00011 0.00009 0.01794 0.01803 -1.09807 D43 0.92910 0.00004 -0.00013 0.01651 0.01637 0.94548 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.027948 0.001800 NO RMS Displacement 0.007578 0.001200 NO Predicted change in Energy=-4.658177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005209 0.008132 0.002891 2 6 0 0.003430 -0.004563 1.509733 3 6 0 1.117229 0.004556 2.239132 4 6 0 2.501918 -0.000913 1.644643 5 6 0 2.487773 -0.363787 0.154217 6 6 0 1.365450 0.378130 -0.578181 7 1 0 1.521642 1.457696 -0.472167 8 1 0 1.392702 0.160840 -1.649160 9 1 0 2.331563 -1.443353 0.048230 10 1 0 3.457870 -0.141259 -0.297831 11 1 0 2.960012 0.987086 1.786811 12 1 0 3.137004 -0.700207 2.198077 13 1 0 1.043271 0.014707 3.322850 14 1 0 -0.960325 -0.020164 2.010681 15 1 0 -0.315534 -0.979091 -0.364932 16 1 0 -0.768579 0.706753 -0.354643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506921 0.000000 3 C 2.502130 1.331411 0.000000 4 C 2.996852 2.502130 1.506921 0.000000 5 C 2.525110 2.852793 2.522090 1.534030 0.000000 6 C 1.534030 2.522090 2.852793 2.525110 1.531815 7 H 2.158284 2.893285 3.102629 2.751248 2.154893 8 H 2.169504 3.454858 3.901170 3.479320 2.174070 9 H 2.751248 3.102629 2.893285 2.158284 1.095946 10 H 3.479320 3.901170 3.454858 2.169504 1.093139 11 H 3.596284 3.130738 2.136776 1.098273 2.170998 12 H 3.897959 3.282838 2.139595 1.094822 2.170724 13 H 3.481592 2.090223 1.086286 2.223572 3.502868 14 H 2.223572 1.086286 2.090223 3.481592 3.931148 15 H 1.098273 2.136776 3.130738 3.596284 2.916615 16 H 1.094822 2.139595 3.282838 3.897959 3.465375 6 7 8 9 10 6 C 0.000000 7 H 1.095946 0.000000 8 H 1.093139 1.756068 0.000000 9 H 2.154893 3.056611 2.517147 0.000000 10 H 2.174070 2.517147 2.486418 1.756068 0.000000 11 H 2.916615 2.719074 3.865882 3.053629 2.422139 12 H 3.465375 3.794224 4.311058 2.413056 2.577776 13 H 3.931148 4.088179 4.986416 3.809038 4.354761 14 H 3.502868 3.809038 4.354761 4.088179 4.986416 15 H 2.170998 3.053629 2.422139 2.719074 3.865882 16 H 2.170724 2.413056 2.577776 3.794224 4.311058 11 12 13 14 15 11 H 0.000000 12 H 1.745688 0.000000 13 H 2.641748 2.481922 0.000000 14 H 4.053852 4.157606 2.395287 0.000000 15 H 4.384638 4.308922 4.053852 2.641748 0.000000 16 H 4.308922 4.873345 4.157606 2.481922 1.745688 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 0.004548 1.498419 0.047573 2 6 0 -0.004548 0.665690 1.303475 3 6 0 0.004548 -0.665690 1.303475 4 6 0 -0.004548 -1.498419 0.047573 5 6 0 -0.370972 -0.670070 -1.190498 6 6 0 0.370972 0.670070 -1.190498 7 1 0 1.450539 0.481305 -1.190482 8 1 0 0.151071 1.233996 -2.100765 9 1 0 -1.450539 -0.481305 -1.190482 10 1 0 -0.151071 -1.233996 -2.100765 11 1 0 0.983059 -1.959556 -0.087293 12 1 0 -0.703523 -2.332901 0.164656 13 1 0 0.017415 -1.197517 2.250582 14 1 0 -0.017415 1.197517 2.250582 15 1 0 -0.983059 1.959556 -0.087293 16 1 0 0.703523 2.332901 0.164656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7322807 4.5541432 2.5544278 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 236.7786454704 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= 1.79D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273836/Gau-215525.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000423 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -234.718828872 A.U. after 8 cycles NFock= 8 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 0.000321074 -0.000075558 0.000336943 2 6 0.000111976 -0.000040171 -0.000126884 3 6 0.000071414 0.000041134 -0.000153166 4 6 -0.000437437 0.000074947 -0.000159248 5 6 -0.000068590 -0.000002406 0.000118594 6 6 -0.000081293 0.000001619 0.000110290 7 1 -0.000037892 -0.000063943 -0.000012946 8 1 0.000042878 -0.000150020 -0.000143550 9 1 0.000026812 0.000063885 0.000029865 10 1 0.000113967 0.000150844 -0.000095963 11 1 0.000175814 -0.000041866 0.000076465 12 1 0.000100394 -0.000167188 0.000138123 13 1 0.000061329 0.000111418 0.000074742 14 1 -0.000092675 -0.000111582 -0.000026874 15 1 -0.000140504 0.000042051 -0.000130386 16 1 -0.000167266 0.000166836 -0.000036004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437437 RMS 0.000135305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235096 RMS 0.000063495 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.50D-05 DEPred=-4.66D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7952D-01 Trust test= 1.18D+00 RLast= 9.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00441 0.00513 0.01165 0.01290 0.01767 Eigenvalues --- 0.02958 0.03046 0.04133 0.04338 0.04894 Eigenvalues --- 0.05135 0.05725 0.06071 0.07412 0.08026 Eigenvalues --- 0.08057 0.09386 0.09419 0.09502 0.11820 Eigenvalues --- 0.12187 0.15910 0.16000 0.18694 0.19045 Eigenvalues --- 0.21974 0.28058 0.28068 0.28482 0.31036 Eigenvalues --- 0.31268 0.31878 0.31908 0.31923 0.31981 Eigenvalues --- 0.31991 0.32032 0.32293 0.33250 0.33254 Eigenvalues --- 0.34078 0.54799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33446660D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51747 -0.51747 Iteration 1 RMS(Cart)= 0.00436178 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 ClnCor: largest displacement from symmetrization is 4.07D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00014 -0.00036 -0.00043 -0.00080 2.84687 R2 2.89890 -0.00005 0.00116 -0.00106 0.00010 2.89899 R3 2.07544 0.00005 -0.00003 0.00019 0.00016 2.07559 R4 2.06891 0.00024 -0.00084 0.00162 0.00079 2.06970 R5 2.51600 0.00002 -0.00004 -0.00010 -0.00014 2.51586 R6 2.05278 0.00007 -0.00018 0.00041 0.00023 2.05301 R7 2.84767 -0.00014 -0.00036 -0.00043 -0.00080 2.84687 R8 2.05278 0.00007 -0.00018 0.00041 0.00023 2.05301 R9 2.89890 -0.00005 0.00116 -0.00106 0.00010 2.89899 R10 2.07544 0.00005 -0.00003 0.00019 0.00016 2.07559 R11 2.06891 0.00024 -0.00084 0.00162 0.00079 2.06970 R12 2.89471 -0.00004 -0.00044 0.00058 0.00014 2.89485 R13 2.07104 -0.00007 -0.00007 -0.00024 -0.00031 2.07073 R14 2.06573 0.00017 -0.00126 0.00172 0.00047 2.06620 R15 2.07104 -0.00007 -0.00007 -0.00024 -0.00031 2.07073 R16 2.06573 0.00017 -0.00126 0.00172 0.00047 2.06620 A1 1.95592 -0.00000 0.00070 0.00047 0.00115 1.95707 A2 1.90598 0.00003 0.00178 -0.00019 0.00158 1.90755 A3 1.91338 -0.00001 -0.00133 -0.00009 -0.00142 1.91197 A4 1.92028 0.00000 0.00204 -0.00120 0.00084 1.92111 A5 1.92345 0.00003 -0.00023 -0.00041 -0.00063 1.92282 A6 1.84129 -0.00005 -0.00316 0.00148 -0.00167 1.83962 A7 2.15622 0.00001 0.00033 0.00014 0.00046 2.15667 A8 2.04448 -0.00007 -0.00097 0.00007 -0.00090 2.04358 A9 2.08249 0.00006 0.00065 -0.00021 0.00044 2.08292 A10 2.15622 0.00001 0.00033 0.00014 0.00046 2.15667 A11 2.08249 0.00006 0.00065 -0.00021 0.00044 2.08292 A12 2.04448 -0.00007 -0.00097 0.00007 -0.00090 2.04358 A13 1.95592 -0.00000 0.00070 0.00047 0.00115 1.95707 A14 1.90598 0.00003 0.00178 -0.00019 0.00158 1.90755 A15 1.91338 -0.00001 -0.00133 -0.00009 -0.00142 1.91197 A16 1.92028 0.00000 0.00204 -0.00120 0.00084 1.92111 A17 1.92345 0.00003 -0.00023 -0.00041 -0.00063 1.92282 A18 1.84129 -0.00005 -0.00316 0.00148 -0.00167 1.83962 A19 1.93555 0.00001 0.00111 0.00108 0.00217 1.93772 A20 1.90529 -0.00003 0.00133 -0.00185 -0.00052 1.90476 A21 1.92350 0.00002 -0.00071 0.00038 -0.00032 1.92318 A22 1.90332 -0.00002 0.00131 -0.00130 0.00001 1.90333 A23 1.93252 -0.00002 -0.00312 0.00138 -0.00174 1.93079 A24 1.86192 0.00003 0.00014 0.00020 0.00034 1.86226 A25 1.93555 0.00001 0.00111 0.00108 0.00217 1.93772 A26 1.90529 -0.00003 0.00133 -0.00185 -0.00052 1.90476 A27 1.92350 0.00002 -0.00071 0.00038 -0.00032 1.92318 A28 1.90332 -0.00002 0.00131 -0.00130 0.00001 1.90333 A29 1.93252 -0.00002 -0.00312 0.00138 -0.00174 1.93079 A30 1.86192 0.00003 0.00014 0.00020 0.00034 1.86226 D1 -0.24596 0.00003 0.00538 0.00022 0.00560 -0.24036 D2 2.89365 0.00004 0.00090 0.00289 0.00379 2.89744 D3 1.88633 0.00006 0.00966 -0.00113 0.00853 1.89486 D4 -1.25725 0.00006 0.00518 0.00154 0.00673 -1.25052 D5 -2.38750 0.00001 0.00614 0.00049 0.00663 -2.38087 D6 0.75211 0.00002 0.00166 0.00316 0.00482 0.75693 D7 0.77192 -0.00005 -0.00393 -0.00244 -0.00637 0.76556 D8 -1.32551 -0.00002 -0.00709 -0.00030 -0.00739 -1.33290 D9 2.91818 -0.00005 -0.00764 0.00032 -0.00731 2.91086 D10 -1.35218 -0.00009 -0.00809 -0.00166 -0.00975 -1.36194 D11 2.83357 -0.00006 -0.01124 0.00047 -0.01077 2.82279 D12 0.79407 -0.00009 -0.01179 0.00110 -0.01070 0.78337 D13 2.90775 -0.00004 -0.00532 -0.00252 -0.00784 2.89991 D14 0.81032 -0.00001 -0.00848 -0.00039 -0.00887 0.80145 D15 -1.22919 -0.00005 -0.00902 0.00024 -0.00879 -1.23797 D16 -0.02354 -0.00003 -0.00620 0.00082 -0.00538 -0.02892 D17 3.12007 -0.00004 -0.00163 -0.00190 -0.00353 3.11654 D18 3.12007 -0.00004 -0.00163 -0.00190 -0.00353 3.11654 D19 -0.01950 -0.00004 0.00293 -0.00462 -0.00168 -0.02118 D20 -0.24596 0.00003 0.00538 0.00022 0.00560 -0.24036 D21 1.88633 0.00006 0.00966 -0.00113 0.00853 1.89486 D22 -2.38750 0.00001 0.00614 0.00049 0.00663 -2.38087 D23 2.89365 0.00004 0.00090 0.00289 0.00379 2.89744 D24 -1.25725 0.00006 0.00518 0.00154 0.00673 -1.25052 D25 0.75211 0.00002 0.00166 0.00316 0.00482 0.75693 D26 0.77192 -0.00005 -0.00393 -0.00244 -0.00637 0.76556 D27 -1.32551 -0.00002 -0.00709 -0.00030 -0.00739 -1.33290 D28 2.91818 -0.00005 -0.00764 0.00032 -0.00731 2.91086 D29 -1.35218 -0.00009 -0.00809 -0.00166 -0.00975 -1.36194 D30 2.83357 -0.00006 -0.01124 0.00047 -0.01077 2.82279 D31 0.79407 -0.00009 -0.01179 0.00110 -0.01070 0.78337 D32 2.90775 -0.00004 -0.00532 -0.00252 -0.00784 2.89991 D33 0.81032 -0.00001 -0.00848 -0.00039 -0.00887 0.80145 D34 -1.22919 -0.00005 -0.00902 0.00024 -0.00879 -1.23797 D35 -1.05564 0.00005 0.00385 0.00342 0.00727 -1.04838 D36 1.04296 0.00001 0.00702 0.00096 0.00797 1.05093 D37 3.08651 0.00003 0.00616 0.00122 0.00738 3.09389 D38 1.04296 0.00001 0.00702 0.00096 0.00797 1.05093 D39 3.14156 -0.00002 0.01018 -0.00151 0.00868 -3.13295 D40 -1.09807 -0.00001 0.00933 -0.00124 0.00809 -1.08998 D41 3.08651 0.00003 0.00616 0.00122 0.00738 3.09389 D42 -1.09807 -0.00001 0.00933 -0.00124 0.00809 -1.08998 D43 0.94548 0.00001 0.00847 -0.00097 0.00750 0.95298 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016168 0.001800 NO RMS Displacement 0.004361 0.001200 NO Predicted change in Energy=-6.702110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 0.008750 0.003553 2 6 0 0.003343 -0.005782 1.509953 3 6 0 1.117058 0.005773 2.239306 4 6 0 2.501647 -0.001536 1.645673 5 6 0 2.489237 -0.361408 0.154451 6 6 0 1.364658 0.375755 -0.579441 7 1 0 1.520055 1.455831 -0.479319 8 1 0 1.391760 0.152284 -1.649403 9 1 0 2.338747 -1.441459 0.046836 10 1 0 3.458442 -0.132705 -0.297023 11 1 0 2.964389 0.983805 1.791818 12 1 0 3.133709 -0.704629 2.198577 13 1 0 1.043541 0.017698 3.323156 14 1 0 -0.960704 -0.023155 2.010541 15 1 0 -0.321883 -0.975820 -0.366926 16 1 0 -0.767734 0.711162 -0.351402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506499 0.000000 3 C 2.501991 1.331334 0.000000 4 C 2.997530 2.501991 1.506499 0.000000 5 C 2.527098 2.853686 2.522760 1.534081 0.000000 6 C 1.534081 2.522760 2.853686 2.527098 1.531889 7 H 2.157822 2.897228 3.107409 2.757360 2.154841 8 H 2.169499 3.454593 3.901151 3.480379 2.173068 9 H 2.757360 3.107409 2.897228 2.157822 1.095782 10 H 3.480379 3.901151 3.454593 2.169499 1.093386 11 H 3.601681 3.134728 2.137620 1.098356 2.171714 12 H 3.896807 3.280515 2.138507 1.095238 2.170622 13 H 3.481591 2.090518 1.086406 2.222699 3.503491 14 H 2.222699 1.086406 2.090518 3.481591 3.932122 15 H 1.098356 2.137620 3.134728 3.601681 2.924335 16 H 1.095238 2.138507 3.280515 3.896807 3.466144 6 7 8 9 10 6 C 0.000000 7 H 1.095782 0.000000 8 H 1.093386 1.756358 0.000000 9 H 2.154841 3.056368 2.512773 0.000000 10 H 2.173068 2.512773 2.486228 1.756358 0.000000 11 H 2.924335 2.732576 3.873834 3.052589 2.419492 12 H 3.466144 3.800342 4.309947 2.409331 2.580808 13 H 3.932122 4.093178 4.986553 3.813262 4.354315 14 H 3.503491 3.813262 4.354315 4.093178 4.986553 15 H 2.171714 3.052589 2.419492 2.732576 3.873834 16 H 2.170622 2.409331 2.580808 3.800342 4.309947 11 12 13 14 15 11 H 0.000000 12 H 1.744974 0.000000 13 H 2.639699 2.480974 0.000000 14 H 4.058098 4.154995 2.396169 0.000000 15 H 4.393164 4.312362 4.058098 2.639699 0.000000 16 H 4.312362 4.871152 4.154995 2.480974 1.744974 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 0.005582 1.498755 0.048447 2 6 0 -0.005582 0.665644 1.303573 3 6 0 0.005582 -0.665644 1.303573 4 6 0 -0.005582 -1.498755 0.048447 5 6 0 -0.368780 -0.671321 -1.191249 6 6 0 0.368780 0.671321 -1.191249 7 1 0 1.448794 0.486152 -1.195727 8 1 0 0.142857 1.234878 -2.100565 9 1 0 -1.448794 -0.486152 -1.195727 10 1 0 -0.142857 -1.234878 -2.100565 11 1 0 0.979241 -1.966230 -0.085630 12 1 0 -0.708582 -2.330224 0.166755 13 1 0 0.020075 -1.197916 2.250544 14 1 0 -0.020075 1.197916 2.250544 15 1 0 -0.979241 1.966230 -0.085630 16 1 0 0.708582 2.330224 0.166755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7313378 4.5519943 2.5520937 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 236.7392201912 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= 1.78D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273836/Gau-215525.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -234.718835783 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000061556 -0.000105428 0.000031507 2 6 -0.000016458 0.000029061 -0.000057697 3 6 0.000059557 -0.000028834 -0.000008119 4 6 -0.000053819 0.000105469 -0.000043321 5 6 -0.000031029 -0.000005893 0.000055007 6 6 -0.000038035 0.000005530 0.000050459 7 1 0.000009392 0.000019204 -0.000004191 8 1 0.000011651 0.000001473 -0.000010089 9 1 0.000000147 -0.000019154 -0.000010377 10 1 0.000004595 -0.000001388 -0.000014719 11 1 -0.000011591 -0.000000068 0.000019208 12 1 0.000003913 -0.000059263 -0.000014010 13 1 -0.000000263 0.000025348 -0.000002270 14 1 0.000002265 -0.000025338 -0.000000788 15 1 -0.000012973 -0.000000061 0.000018303 16 1 0.000011090 0.000059342 -0.000008902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105469 RMS 0.000035328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056779 RMS 0.000016516 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.91D-06 DEPred=-6.70D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 8.4853D-01 1.4984D-01 Trust test= 1.03D+00 RLast= 4.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00435 0.00512 0.01131 0.01290 0.01751 Eigenvalues --- 0.02945 0.03039 0.04123 0.04374 0.04891 Eigenvalues --- 0.05207 0.05718 0.06028 0.07537 0.08045 Eigenvalues --- 0.08074 0.09397 0.09453 0.09523 0.11874 Eigenvalues --- 0.12200 0.15918 0.16000 0.18736 0.19110 Eigenvalues --- 0.21974 0.28047 0.28065 0.28601 0.31036 Eigenvalues --- 0.31150 0.31653 0.31908 0.31923 0.31955 Eigenvalues --- 0.31991 0.32032 0.32052 0.32955 0.33250 Eigenvalues --- 0.33497 0.54839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.80075016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06062 -0.06893 0.00831 Iteration 1 RMS(Cart)= 0.00029805 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.49D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84687 -0.00006 -0.00004 -0.00015 -0.00019 2.84668 R2 2.89899 -0.00004 -0.00001 -0.00014 -0.00015 2.89884 R3 2.07559 -0.00000 0.00001 -0.00003 -0.00002 2.07558 R4 2.06970 0.00003 0.00006 0.00005 0.00011 2.06981 R5 2.51586 0.00000 -0.00001 0.00002 0.00001 2.51587 R6 2.05301 -0.00000 0.00002 -0.00003 -0.00001 2.05300 R7 2.84687 -0.00006 -0.00004 -0.00015 -0.00019 2.84668 R8 2.05301 -0.00000 0.00002 -0.00003 -0.00001 2.05300 R9 2.89899 -0.00004 -0.00001 -0.00014 -0.00015 2.89884 R10 2.07559 -0.00000 0.00001 -0.00003 -0.00002 2.07558 R11 2.06970 0.00003 0.00006 0.00005 0.00011 2.06981 R12 2.89485 -0.00003 0.00002 -0.00018 -0.00016 2.89469 R13 2.07073 0.00002 -0.00002 0.00006 0.00005 2.07077 R14 2.06620 0.00001 0.00005 -0.00003 0.00002 2.06622 R15 2.07073 0.00002 -0.00002 0.00006 0.00005 2.07077 R16 2.06620 0.00001 0.00005 -0.00003 0.00002 2.06622 A1 1.95707 0.00001 0.00006 -0.00008 -0.00002 1.95705 A2 1.90755 -0.00001 0.00007 0.00006 0.00013 1.90768 A3 1.91197 0.00000 -0.00006 -0.00014 -0.00020 1.91176 A4 1.92111 0.00002 0.00002 0.00040 0.00042 1.92153 A5 1.92282 -0.00003 -0.00003 -0.00045 -0.00048 1.92234 A6 1.83962 0.00001 -0.00005 0.00022 0.00017 1.83979 A7 2.15667 -0.00001 0.00002 -0.00004 -0.00002 2.15666 A8 2.04358 0.00000 -0.00004 0.00003 -0.00001 2.04357 A9 2.08292 0.00000 0.00002 0.00001 0.00003 2.08295 A10 2.15667 -0.00001 0.00002 -0.00004 -0.00002 2.15666 A11 2.08292 0.00000 0.00002 0.00001 0.00003 2.08295 A12 2.04358 0.00000 -0.00004 0.00003 -0.00001 2.04357 A13 1.95707 0.00001 0.00006 -0.00008 -0.00002 1.95705 A14 1.90755 -0.00001 0.00007 0.00006 0.00013 1.90768 A15 1.91197 0.00000 -0.00006 -0.00014 -0.00020 1.91176 A16 1.92111 0.00002 0.00002 0.00040 0.00042 1.92153 A17 1.92282 -0.00003 -0.00003 -0.00045 -0.00048 1.92234 A18 1.83962 0.00001 -0.00005 0.00022 0.00017 1.83979 A19 1.93772 -0.00001 0.00011 -0.00016 -0.00004 1.93768 A20 1.90476 0.00001 -0.00005 0.00016 0.00011 1.90487 A21 1.92318 0.00001 -0.00001 0.00009 0.00008 1.92326 A22 1.90333 0.00000 -0.00002 0.00003 0.00001 1.90334 A23 1.93079 -0.00001 -0.00006 -0.00006 -0.00011 1.93067 A24 1.86226 -0.00000 0.00002 -0.00006 -0.00004 1.86222 A25 1.93772 -0.00001 0.00011 -0.00016 -0.00004 1.93768 A26 1.90476 0.00001 -0.00005 0.00016 0.00011 1.90487 A27 1.92318 0.00001 -0.00001 0.00009 0.00008 1.92326 A28 1.90333 0.00000 -0.00002 0.00003 0.00001 1.90334 A29 1.93079 -0.00001 -0.00006 -0.00006 -0.00011 1.93067 A30 1.86226 -0.00000 0.00002 -0.00006 -0.00004 1.86222 D1 -0.24036 -0.00001 0.00025 -0.00007 0.00019 -0.24017 D2 2.89744 -0.00000 0.00022 0.00016 0.00038 2.89782 D3 1.89486 0.00001 0.00036 0.00043 0.00080 1.89566 D4 -1.25052 0.00002 0.00032 0.00066 0.00099 -1.24953 D5 -2.38087 0.00002 0.00030 0.00066 0.00096 -2.37991 D6 0.75693 0.00003 0.00027 0.00089 0.00115 0.75808 D7 0.76556 0.00001 -0.00032 0.00040 0.00007 0.76563 D8 -1.33290 0.00001 -0.00033 0.00035 0.00002 -1.33289 D9 2.91086 0.00000 -0.00032 0.00027 -0.00005 2.91081 D10 -1.36194 0.00001 -0.00046 0.00009 -0.00037 -1.36231 D11 2.82279 0.00000 -0.00047 0.00004 -0.00043 2.82236 D12 0.78337 -0.00000 -0.00046 -0.00003 -0.00049 0.78288 D13 2.89991 -0.00000 -0.00039 -0.00015 -0.00054 2.89936 D14 0.80145 -0.00001 -0.00040 -0.00020 -0.00060 0.80085 D15 -1.23797 -0.00001 -0.00039 -0.00027 -0.00066 -1.23863 D16 -0.02892 0.00001 -0.00023 -0.00011 -0.00033 -0.02925 D17 3.11654 0.00000 -0.00019 -0.00034 -0.00053 3.11601 D18 3.11654 0.00000 -0.00019 -0.00034 -0.00053 3.11601 D19 -0.02118 -0.00001 -0.00015 -0.00058 -0.00073 -0.02191 D20 -0.24036 -0.00001 0.00025 -0.00007 0.00019 -0.24017 D21 1.89486 0.00001 0.00036 0.00043 0.00080 1.89566 D22 -2.38087 0.00002 0.00030 0.00066 0.00096 -2.37991 D23 2.89744 -0.00000 0.00022 0.00016 0.00038 2.89782 D24 -1.25052 0.00002 0.00032 0.00066 0.00099 -1.24953 D25 0.75693 0.00003 0.00027 0.00089 0.00115 0.75808 D26 0.76556 0.00001 -0.00032 0.00040 0.00007 0.76563 D27 -1.33290 0.00001 -0.00033 0.00035 0.00002 -1.33289 D28 2.91086 0.00000 -0.00032 0.00027 -0.00005 2.91081 D29 -1.36194 0.00001 -0.00046 0.00009 -0.00037 -1.36231 D30 2.82279 0.00000 -0.00047 0.00004 -0.00043 2.82236 D31 0.78337 -0.00000 -0.00046 -0.00003 -0.00049 0.78288 D32 2.89991 -0.00000 -0.00039 -0.00015 -0.00054 2.89936 D33 0.80145 -0.00001 -0.00040 -0.00020 -0.00060 0.80085 D34 -1.23797 -0.00001 -0.00039 -0.00027 -0.00066 -1.23863 D35 -1.04838 -0.00001 0.00038 -0.00058 -0.00020 -1.04858 D36 1.05093 -0.00000 0.00037 -0.00046 -0.00009 1.05085 D37 3.09389 -0.00001 0.00035 -0.00054 -0.00019 3.09370 D38 1.05093 -0.00000 0.00037 -0.00046 -0.00009 1.05085 D39 -3.13295 0.00001 0.00036 -0.00033 0.00003 -3.13292 D40 -1.08998 0.00000 0.00034 -0.00042 -0.00008 -1.09006 D41 3.09389 -0.00001 0.00035 -0.00054 -0.00019 3.09370 D42 -1.08998 0.00000 0.00034 -0.00042 -0.00008 -1.09006 D43 0.95298 -0.00001 0.00032 -0.00050 -0.00018 0.95280 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.399968D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3313 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5065 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0952 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5319 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0958 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.132 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.2947 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5475 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.0717 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.1695 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.4023 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5682 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.0886 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3428 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5682 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.3428 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.0886 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.132 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.2947 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.5475 -DE/DX = 0.0 ! ! A16 A(5,4,11) 110.0717 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.1695 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.4023 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0232 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.1349 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.1902 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0525 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.6259 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6996 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.0232 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.1349 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.1902 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0525 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6259 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7716 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 166.0113 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 108.5675 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -71.6496 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -136.4139 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 43.369 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.8631 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -76.3695 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 166.7801 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -78.0331 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 161.7342 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 44.8839 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 166.1524 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 45.9197 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) -70.9306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6571 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 178.5647 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 178.5647 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -1.2135 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -13.7716 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 108.5675 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -136.4139 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 166.0113 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -71.6496 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 43.369 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 43.8631 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -76.3695 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 166.7801 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -78.0331 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 161.7342 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 44.8839 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 166.1524 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) 45.9197 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -70.9306 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -60.0676 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 60.2139 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) 177.267 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 60.2139 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -179.5045 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -62.4515 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) 177.267 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) -62.4515 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) 54.6016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 0.008750 0.003553 2 6 0 0.003343 -0.005782 1.509953 3 6 0 1.117058 0.005773 2.239306 4 6 0 2.501647 -0.001536 1.645673 5 6 0 2.489237 -0.361408 0.154451 6 6 0 1.364658 0.375755 -0.579441 7 1 0 1.520055 1.455831 -0.479319 8 1 0 1.391760 0.152284 -1.649403 9 1 0 2.338747 -1.441459 0.046836 10 1 0 3.458442 -0.132705 -0.297023 11 1 0 2.964389 0.983805 1.791818 12 1 0 3.133709 -0.704629 2.198577 13 1 0 1.043541 0.017698 3.323156 14 1 0 -0.960704 -0.023155 2.010541 15 1 0 -0.321883 -0.975820 -0.366926 16 1 0 -0.767734 0.711162 -0.351402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506499 0.000000 3 C 2.501991 1.331334 0.000000 4 C 2.997530 2.501991 1.506499 0.000000 5 C 2.527098 2.853686 2.522760 1.534081 0.000000 6 C 1.534081 2.522760 2.853686 2.527098 1.531889 7 H 2.157822 2.897228 3.107409 2.757360 2.154841 8 H 2.169499 3.454593 3.901151 3.480379 2.173068 9 H 2.757360 3.107409 2.897228 2.157822 1.095782 10 H 3.480379 3.901151 3.454593 2.169499 1.093386 11 H 3.601681 3.134728 2.137620 1.098356 2.171714 12 H 3.896807 3.280515 2.138507 1.095238 2.170622 13 H 3.481591 2.090518 1.086406 2.222699 3.503491 14 H 2.222699 1.086406 2.090518 3.481591 3.932122 15 H 1.098356 2.137620 3.134728 3.601681 2.924335 16 H 1.095238 2.138507 3.280515 3.896807 3.466144 6 7 8 9 10 6 C 0.000000 7 H 1.095782 0.000000 8 H 1.093386 1.756358 0.000000 9 H 2.154841 3.056368 2.512773 0.000000 10 H 2.173068 2.512773 2.486228 1.756358 0.000000 11 H 2.924335 2.732576 3.873834 3.052589 2.419492 12 H 3.466144 3.800342 4.309947 2.409331 2.580808 13 H 3.932122 4.093178 4.986553 3.813262 4.354315 14 H 3.503491 3.813262 4.354315 4.093178 4.986553 15 H 2.171714 3.052589 2.419492 2.732576 3.873834 16 H 2.170622 2.409331 2.580808 3.800342 4.309947 11 12 13 14 15 11 H 0.000000 12 H 1.744974 0.000000 13 H 2.639699 2.480974 0.000000 14 H 4.058098 4.154995 2.396169 0.000000 15 H 4.393164 4.312362 4.058098 2.639699 0.000000 16 H 4.312362 4.871152 4.154995 2.480974 1.744974 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 0.005582 1.498755 0.048447 2 6 0 -0.005582 0.665644 1.303573 3 6 0 0.005582 -0.665644 1.303573 4 6 0 -0.005582 -1.498755 0.048447 5 6 0 -0.368780 -0.671321 -1.191249 6 6 0 0.368780 0.671321 -1.191249 7 1 0 1.448794 0.486152 -1.195727 8 1 0 0.142857 1.234878 -2.100565 9 1 0 -1.448794 -0.486152 -1.195727 10 1 0 -0.142857 -1.234878 -2.100565 11 1 0 0.979241 -1.966230 -0.085630 12 1 0 -0.708582 -2.330224 0.166755 13 1 0 0.020075 -1.197916 2.250544 14 1 0 -0.020075 1.197916 2.250544 15 1 0 -0.979241 1.966230 -0.085630 16 1 0 0.708582 2.330224 0.166755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7313378 4.5519943 2.5520937 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16684 -10.16683 -10.16337 -10.16313 -10.16206 Alpha occ. eigenvalues -- -10.16118 -0.83299 -0.74186 -0.74149 -0.62078 Alpha occ. eigenvalues -- -0.59934 -0.51064 -0.49456 -0.44839 -0.42765 Alpha occ. eigenvalues -- -0.41060 -0.39110 -0.38164 -0.38029 -0.32937 Alpha occ. eigenvalues -- -0.31968 -0.30733 -0.24475 Alpha virt. eigenvalues -- 0.00046 0.01453 0.02473 0.02663 0.02887 Alpha virt. eigenvalues -- 0.04553 0.04584 0.06404 0.06615 0.07417 Alpha virt. eigenvalues -- 0.09064 0.10056 0.10501 0.10790 0.11310 Alpha virt. eigenvalues -- 0.11919 0.11924 0.14159 0.14442 0.15755 Alpha virt. eigenvalues -- 0.16704 0.16966 0.18154 0.18648 0.19327 Alpha virt. eigenvalues -- 0.19764 0.20664 0.21863 0.22887 0.23108 Alpha virt. eigenvalues -- 0.23339 0.24801 0.25987 0.26282 0.26588 Alpha virt. eigenvalues -- 0.27718 0.29131 0.29202 0.32006 0.34457 Alpha virt. eigenvalues -- 0.39750 0.41438 0.42891 0.43738 0.46358 Alpha virt. eigenvalues -- 0.47308 0.48539 0.50612 0.52251 0.53464 Alpha virt. eigenvalues -- 0.53564 0.54605 0.55404 0.57259 0.58517 Alpha virt. eigenvalues -- 0.58618 0.62579 0.62667 0.63962 0.65016 Alpha virt. eigenvalues -- 0.65270 0.67173 0.68845 0.69089 0.70767 Alpha virt. eigenvalues -- 0.71785 0.72225 0.73783 0.74044 0.76048 Alpha virt. eigenvalues -- 0.76884 0.80593 0.81946 0.82695 0.86953 Alpha virt. eigenvalues -- 0.87322 0.90885 0.96156 0.97799 1.02081 Alpha virt. eigenvalues -- 1.02165 1.06827 1.08710 1.12372 1.16052 Alpha virt. eigenvalues -- 1.17021 1.17884 1.19373 1.24950 1.25505 Alpha virt. eigenvalues -- 1.25796 1.28353 1.30706 1.32052 1.33827 Alpha virt. eigenvalues -- 1.37090 1.37992 1.38743 1.39770 1.41980 Alpha virt. eigenvalues -- 1.48868 1.49262 1.53339 1.54659 1.65413 Alpha virt. eigenvalues -- 1.71070 1.72931 1.80240 1.81113 1.81539 Alpha virt. eigenvalues -- 1.86139 1.89250 1.94287 1.94642 1.99396 Alpha virt. eigenvalues -- 2.03841 2.13507 2.13847 2.15773 2.16474 Alpha virt. eigenvalues -- 2.22998 2.24254 2.27385 2.32520 2.32720 Alpha virt. eigenvalues -- 2.33629 2.35927 2.39496 2.40245 2.47416 Alpha virt. eigenvalues -- 2.49233 2.50292 2.58087 2.59616 2.67528 Alpha virt. eigenvalues -- 2.70303 2.72766 2.73357 2.76488 2.78665 Alpha virt. eigenvalues -- 2.79998 2.83363 2.83570 2.86542 2.91424 Alpha virt. eigenvalues -- 2.91883 2.99183 3.02071 3.09350 3.12067 Alpha virt. eigenvalues -- 3.14992 3.22346 3.26503 3.30070 3.31688 Alpha virt. eigenvalues -- 3.35037 3.36815 3.39431 3.39745 3.45217 Alpha virt. eigenvalues -- 3.48153 3.49274 3.49860 3.52441 3.55501 Alpha virt. eigenvalues -- 3.58357 3.59282 3.60187 3.61042 3.63325 Alpha virt. eigenvalues -- 3.63833 3.66223 3.67434 3.70104 3.71664 Alpha virt. eigenvalues -- 3.73366 3.75163 3.82148 3.82656 3.86026 Alpha virt. eigenvalues -- 3.89617 3.94681 3.99053 4.21964 4.22263 Alpha virt. eigenvalues -- 4.27092 4.31011 4.39300 4.41406 4.53632 Alpha virt. eigenvalues -- 4.54010 4.55651 4.94342 23.74879 23.88413 Alpha virt. eigenvalues -- 23.96088 24.00818 24.07656 24.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070573 0.336395 -0.027056 -0.076253 -0.041876 0.272110 2 C 0.336395 4.871942 0.730167 -0.027056 -0.080795 -0.031813 3 C -0.027056 0.730167 4.871942 0.336395 -0.031813 -0.080795 4 C -0.076253 -0.027056 0.336395 5.070573 0.272110 -0.041876 5 C -0.041876 -0.080795 -0.031813 0.272110 5.092773 0.241071 6 C 0.272110 -0.031813 -0.080795 -0.041876 0.241071 5.092773 7 H -0.062667 0.009258 -0.000772 0.002766 -0.061224 0.452789 8 H -0.038106 0.018335 -0.005553 0.017186 -0.041236 0.406166 9 H 0.002766 -0.000772 0.009258 -0.062667 0.452789 -0.061224 10 H 0.017186 -0.005553 0.018335 -0.038106 0.406166 -0.041236 11 H 0.006694 -0.010348 -0.060590 0.439185 -0.038070 -0.012028 12 H -0.006173 0.012374 -0.054662 0.407352 -0.031959 0.019622 13 H 0.009232 -0.024963 0.377524 -0.042531 0.012324 -0.000255 14 H -0.042531 0.377524 -0.024963 0.009232 -0.000255 0.012324 15 H 0.439185 -0.060590 -0.010348 0.006694 -0.012028 -0.038070 16 H 0.407352 -0.054662 0.012374 -0.006173 0.019622 -0.031959 7 8 9 10 11 12 1 C -0.062667 -0.038106 0.002766 0.017186 0.006694 -0.006173 2 C 0.009258 0.018335 -0.000772 -0.005553 -0.010348 0.012374 3 C -0.000772 -0.005553 0.009258 0.018335 -0.060590 -0.054662 4 C 0.002766 0.017186 -0.062667 -0.038106 0.439185 0.407352 5 C -0.061224 -0.041236 0.452789 0.406166 -0.038070 -0.031959 6 C 0.452789 0.406166 -0.061224 -0.041236 -0.012028 0.019622 7 H 0.602288 -0.040127 0.008130 -0.005961 0.000421 0.000081 8 H -0.040127 0.610582 -0.005961 -0.005618 -0.000299 -0.000329 9 H 0.008130 -0.005961 0.602288 -0.040127 0.008276 -0.010327 10 H -0.005961 -0.005618 -0.040127 0.610582 -0.009673 -0.002382 11 H 0.000421 -0.000299 0.008276 -0.009673 0.610694 -0.045680 12 H 0.000081 -0.000329 -0.010327 -0.002382 -0.045680 0.614804 13 H -0.000188 0.000106 -0.000184 -0.000386 0.000847 -0.005761 14 H -0.000184 -0.000386 -0.000188 0.000106 -0.000407 -0.000272 15 H 0.008276 -0.009673 0.000421 -0.000299 -0.000486 0.000448 16 H -0.010327 -0.002382 0.000081 -0.000329 0.000448 -0.000020 13 14 15 16 1 C 0.009232 -0.042531 0.439185 0.407352 2 C -0.024963 0.377524 -0.060590 -0.054662 3 C 0.377524 -0.024963 -0.010348 0.012374 4 C -0.042531 0.009232 0.006694 -0.006173 5 C 0.012324 -0.000255 -0.012028 0.019622 6 C -0.000255 0.012324 -0.038070 -0.031959 7 H -0.000188 -0.000184 0.008276 -0.010327 8 H 0.000106 -0.000386 -0.009673 -0.002382 9 H -0.000184 -0.000188 0.000421 0.000081 10 H -0.000386 0.000106 -0.000299 -0.000329 11 H 0.000847 -0.000407 -0.000486 0.000448 12 H -0.005761 -0.000272 0.000448 -0.000020 13 H 0.612244 -0.012565 -0.000407 -0.000272 14 H -0.012565 0.612244 0.000847 -0.005761 15 H -0.000407 0.000847 0.610694 -0.045680 16 H -0.000272 -0.005761 -0.045680 0.614804 Mulliken charges: 1 1 C -0.266830 2 C -0.059443 3 C -0.059443 4 C -0.266830 5 C -0.157598 6 C -0.157598 7 H 0.097440 8 H 0.097294 9 H 0.097440 10 H 0.097294 11 H 0.111018 12 H 0.102884 13 H 0.075236 14 H 0.075236 15 H 0.111018 16 H 0.102884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052928 2 C 0.015793 3 C 0.015793 4 C -0.052928 5 C 0.037135 6 C 0.037135 Electronic spatial extent (au): = 553.3679 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3549 Tot= 0.3549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9066 YY= -37.4509 ZZ= -38.7193 XY= -0.0558 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2143 YY= 1.2413 ZZ= -0.0270 XY= -0.0558 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.3038 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4081 XYZ= 0.6817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4785 YYYY= -356.5986 ZZZZ= -332.8017 XXXY= -11.3241 XXXZ= 0.0000 YYYX= -8.0280 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9150 XXZZ= -78.1215 YYZZ= -112.1009 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.7338 N-N= 2.367392201912D+02 E-N=-1.016991963116D+03 KE= 2.335769505797D+02 Symmetry A KE= 1.183575018201D+02 Symmetry B KE= 1.152194487596D+02 B after Tr= 0.000899 0.001938 -0.001381 Rot= 1.000000 -0.000187 -0.000001 0.000286 Ang= -0.04 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 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50649905 B2=1.33133388 B3=1.50649905 B4=1.53408137 B5=1.53408137 B6=1.09578161 B7=1.09338584 B8=1.09578161 B9=1.09338584 B10=1.09835627 B11=1.09523755 B12=1.0864059 B13=1.0864059 B14=1.09835627 B15=1.09523755 A1=123.56824483 A2=123.56824483 A3=112.13202613 A4=112.13202613 A5=109.13485948 A6=110.19022347 A7=109.0525141 A8=110.62586929 A9=109.29466073 A10=109.54753937 A11=119.34279168 A12=117.08861332 A13=109.29466073 A14=109.54753937 D1=-1.65706977 D2=-13.77155832 D3=-13.77155832 D4=-76.36954733 D5=166.78009117 D6=60.21394069 D7=177.26703087 D8=108.5675118 D9=-136.41387627 D10=178.56470859 D11=166.01129663 D12=108.5675118 D13=-136.41387627 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\10-Sep-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10 cyclohexene\\0,1\C,-0.00 60460251,0.0087497399,0.0035533888\C,0.0033433071,-0.0057819033,1.5099 530923\C,1.1170584046,0.0057732582,2.2393055839\C,2.5016472143,-0.0015 363526,1.6456728756\C,2.4892369424,-0.3614083644,0.1544506328\C,1.3646 583148,0.3757550033,-0.5794409561\H,1.5200547587,1.4558313076,-0.47931 87298\H,1.3917598437,0.1522837366,-1.6494029629\H,2.3387471687,-1.4414 589008,0.0468355545\H,3.4584423988,-0.1327048668,-0.2970226105\H,2.964 388747,0.983805362,1.7918182596\H,3.1337091314,-0.7046293231,2.1985772 909\H,1.0435413494,0.017697781,3.3231555823\H,-0.960704008,-0.02315532 54,2.0105414553\H,-0.3218833801,-0.975820489,-0.366925657\H,-0.7677344 846,0.7111619603,-0.3514016054\\Version=ES64L-G16RevC.01\State=1-A\HF= -234.7188358\RMSD=6.958e-09\RMSF=3.533e-05\Dipole=0.0765021,0.0004018, -0.1168244\Quadrupole=0.6397493,-0.9027718,0.2630225,0.0365356,0.43221 56,0.0208897\PG=C02 [X(C6H10)]\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 7 minutes 15.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:04:43 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273836/Gau-215525.chk" ----------------- C6H10 cyclohexene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0060460251,0.0087497399,0.0035533888 C,0,0.0033433071,-0.0057819033,1.5099530923 C,0,1.1170584046,0.0057732582,2.2393055839 C,0,2.5016472143,-0.0015363526,1.6456728756 C,0,2.4892369424,-0.3614083644,0.1544506328 C,0,1.3646583148,0.3757550033,-0.5794409561 H,0,1.5200547587,1.4558313076,-0.4793187298 H,0,1.3917598437,0.1522837366,-1.6494029629 H,0,2.3387471687,-1.4414589008,0.0468355545 H,0,3.4584423988,-0.1327048668,-0.2970226105 H,0,2.964388747,0.983805362,1.7918182596 H,0,3.1337091314,-0.7046293231,2.1985772909 H,0,1.0435413494,0.017697781,3.3231555823 H,0,-0.960704008,-0.0231553254,2.0105414553 H,0,-0.3218833801,-0.975820489,-0.366925657 H,0,-0.7677344846,0.7111619603,-0.3514016054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3313 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0864 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5065 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0984 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5319 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0958 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.132 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 109.2947 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.5475 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.0717 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 110.1695 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 105.4023 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.5682 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.0886 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.3428 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.5682 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.3428 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.0886 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.132 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 109.2947 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 109.5475 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 110.0717 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 110.1695 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 105.4023 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.0232 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.1349 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 110.1902 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.0525 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.6259 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.6996 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.0232 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.1349 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 110.1902 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.0525 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.6259 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.6996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7716 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 166.0113 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 108.5675 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -71.6496 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -136.4139 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 43.369 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 43.8631 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -76.3695 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) 166.7801 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) -78.0331 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) 161.7342 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) 44.8839 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 166.1524 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) 45.9197 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) -70.9306 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.6571 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 178.5647 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 178.5647 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -1.2135 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -13.7716 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 108.5675 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -136.4139 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 166.0113 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,11) -71.6496 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,12) 43.369 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 43.8631 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) -76.3695 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 166.7801 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -78.0331 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,9) 161.7342 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 44.8839 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 166.1524 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,9) 45.9197 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,10) -70.9306 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -60.0676 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 60.2139 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,8) 177.267 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 60.2139 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,7) -179.5045 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,8) -62.4515 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,1) 177.267 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,7) -62.4515 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,8) 54.6016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006046 0.008750 0.003553 2 6 0 0.003343 -0.005782 1.509953 3 6 0 1.117058 0.005773 2.239306 4 6 0 2.501647 -0.001536 1.645673 5 6 0 2.489237 -0.361408 0.154451 6 6 0 1.364658 0.375755 -0.579441 7 1 0 1.520055 1.455831 -0.479319 8 1 0 1.391760 0.152284 -1.649403 9 1 0 2.338747 -1.441459 0.046836 10 1 0 3.458442 -0.132705 -0.297023 11 1 0 2.964389 0.983805 1.791818 12 1 0 3.133709 -0.704629 2.198577 13 1 0 1.043541 0.017698 3.323156 14 1 0 -0.960704 -0.023155 2.010541 15 1 0 -0.321883 -0.975820 -0.366926 16 1 0 -0.767734 0.711162 -0.351402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506499 0.000000 3 C 2.501991 1.331334 0.000000 4 C 2.997530 2.501991 1.506499 0.000000 5 C 2.527098 2.853686 2.522760 1.534081 0.000000 6 C 1.534081 2.522760 2.853686 2.527098 1.531889 7 H 2.157822 2.897228 3.107409 2.757360 2.154841 8 H 2.169499 3.454593 3.901151 3.480379 2.173068 9 H 2.757360 3.107409 2.897228 2.157822 1.095782 10 H 3.480379 3.901151 3.454593 2.169499 1.093386 11 H 3.601681 3.134728 2.137620 1.098356 2.171714 12 H 3.896807 3.280515 2.138507 1.095238 2.170622 13 H 3.481591 2.090518 1.086406 2.222699 3.503491 14 H 2.222699 1.086406 2.090518 3.481591 3.932122 15 H 1.098356 2.137620 3.134728 3.601681 2.924335 16 H 1.095238 2.138507 3.280515 3.896807 3.466144 6 7 8 9 10 6 C 0.000000 7 H 1.095782 0.000000 8 H 1.093386 1.756358 0.000000 9 H 2.154841 3.056368 2.512773 0.000000 10 H 2.173068 2.512773 2.486228 1.756358 0.000000 11 H 2.924335 2.732576 3.873834 3.052589 2.419492 12 H 3.466144 3.800342 4.309947 2.409331 2.580808 13 H 3.932122 4.093178 4.986553 3.813262 4.354315 14 H 3.503491 3.813262 4.354315 4.093178 4.986553 15 H 2.171714 3.052589 2.419492 2.732576 3.873834 16 H 2.170622 2.409331 2.580808 3.800342 4.309947 11 12 13 14 15 11 H 0.000000 12 H 1.744974 0.000000 13 H 2.639699 2.480974 0.000000 14 H 4.058098 4.154995 2.396169 0.000000 15 H 4.393164 4.312362 4.058098 2.639699 0.000000 16 H 4.312362 4.871152 4.154995 2.480974 1.744974 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 0.005582 1.498755 0.048447 2 6 0 -0.005582 0.665644 1.303573 3 6 0 0.005582 -0.665644 1.303573 4 6 0 -0.005582 -1.498755 0.048447 5 6 0 -0.368780 -0.671321 -1.191249 6 6 0 0.368780 0.671321 -1.191249 7 1 0 1.448794 0.486152 -1.195727 8 1 0 0.142857 1.234878 -2.100565 9 1 0 -1.448794 -0.486152 -1.195727 10 1 0 -0.142857 -1.234878 -2.100565 11 1 0 0.979241 -1.966230 -0.085630 12 1 0 -0.708582 -2.330224 0.166755 13 1 0 0.020075 -1.197916 2.250544 14 1 0 -0.020075 1.197916 2.250544 15 1 0 -0.979241 1.966230 -0.085630 16 1 0 0.708582 2.330224 0.166755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7313378 4.5519943 2.5520937 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 236.7392201912 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= 1.78D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273836/Gau-215525.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -234.718835783 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.89474045D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=459621724. 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= 7.25D+01 5.00D+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= 1.77D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 1.70D-14 3.70D-09 XBig12= 8.11D-01 1.63D-01. 27 vectors produced by pass 3 Test12= 1.70D-14 3.70D-09 XBig12= 6.04D-03 1.08D-02. 27 vectors produced by pass 4 Test12= 1.70D-14 3.70D-09 XBig12= 2.45D-05 4.76D-04. 27 vectors produced by pass 5 Test12= 1.70D-14 3.70D-09 XBig12= 5.24D-08 2.82D-05. 14 vectors produced by pass 6 Test12= 1.70D-14 3.70D-09 XBig12= 7.37D-11 1.14D-06. 3 vectors produced by pass 7 Test12= 1.70D-14 3.70D-09 XBig12= 1.20D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 179 with 27 vectors. Isotropic polarizability for W= 0.000000 69.25 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16684 -10.16683 -10.16337 -10.16313 -10.16206 Alpha occ. eigenvalues -- -10.16118 -0.83299 -0.74186 -0.74149 -0.62078 Alpha occ. eigenvalues -- -0.59934 -0.51064 -0.49456 -0.44839 -0.42765 Alpha occ. eigenvalues -- -0.41060 -0.39110 -0.38164 -0.38029 -0.32937 Alpha occ. eigenvalues -- -0.31968 -0.30733 -0.24475 Alpha virt. eigenvalues -- 0.00046 0.01453 0.02473 0.02663 0.02887 Alpha virt. eigenvalues -- 0.04553 0.04584 0.06404 0.06615 0.07417 Alpha virt. eigenvalues -- 0.09064 0.10056 0.10501 0.10790 0.11310 Alpha virt. eigenvalues -- 0.11919 0.11924 0.14159 0.14442 0.15755 Alpha virt. eigenvalues -- 0.16704 0.16966 0.18154 0.18648 0.19327 Alpha virt. eigenvalues -- 0.19764 0.20664 0.21863 0.22887 0.23108 Alpha virt. eigenvalues -- 0.23339 0.24801 0.25987 0.26282 0.26588 Alpha virt. eigenvalues -- 0.27718 0.29131 0.29202 0.32006 0.34457 Alpha virt. eigenvalues -- 0.39750 0.41438 0.42891 0.43738 0.46358 Alpha virt. eigenvalues -- 0.47308 0.48539 0.50612 0.52251 0.53464 Alpha virt. eigenvalues -- 0.53564 0.54605 0.55404 0.57259 0.58517 Alpha virt. eigenvalues -- 0.58618 0.62579 0.62667 0.63962 0.65016 Alpha virt. eigenvalues -- 0.65270 0.67173 0.68845 0.69089 0.70767 Alpha virt. eigenvalues -- 0.71785 0.72225 0.73783 0.74044 0.76048 Alpha virt. eigenvalues -- 0.76884 0.80593 0.81946 0.82695 0.86953 Alpha virt. eigenvalues -- 0.87322 0.90885 0.96156 0.97799 1.02081 Alpha virt. eigenvalues -- 1.02165 1.06827 1.08710 1.12372 1.16052 Alpha virt. eigenvalues -- 1.17021 1.17884 1.19373 1.24950 1.25505 Alpha virt. eigenvalues -- 1.25796 1.28353 1.30706 1.32052 1.33827 Alpha virt. eigenvalues -- 1.37090 1.37992 1.38743 1.39770 1.41980 Alpha virt. eigenvalues -- 1.48868 1.49262 1.53339 1.54659 1.65413 Alpha virt. eigenvalues -- 1.71070 1.72931 1.80240 1.81113 1.81539 Alpha virt. eigenvalues -- 1.86139 1.89250 1.94287 1.94642 1.99396 Alpha virt. eigenvalues -- 2.03841 2.13507 2.13847 2.15773 2.16474 Alpha virt. eigenvalues -- 2.22998 2.24254 2.27385 2.32520 2.32720 Alpha virt. eigenvalues -- 2.33629 2.35927 2.39496 2.40245 2.47416 Alpha virt. eigenvalues -- 2.49233 2.50292 2.58087 2.59616 2.67528 Alpha virt. eigenvalues -- 2.70303 2.72766 2.73357 2.76488 2.78665 Alpha virt. eigenvalues -- 2.79998 2.83363 2.83570 2.86542 2.91424 Alpha virt. eigenvalues -- 2.91883 2.99183 3.02071 3.09350 3.12067 Alpha virt. eigenvalues -- 3.14992 3.22346 3.26503 3.30070 3.31688 Alpha virt. eigenvalues -- 3.35037 3.36815 3.39431 3.39745 3.45217 Alpha virt. eigenvalues -- 3.48153 3.49274 3.49860 3.52441 3.55501 Alpha virt. eigenvalues -- 3.58357 3.59282 3.60187 3.61042 3.63325 Alpha virt. eigenvalues -- 3.63833 3.66223 3.67434 3.70104 3.71664 Alpha virt. eigenvalues -- 3.73366 3.75163 3.82148 3.82656 3.86026 Alpha virt. eigenvalues -- 3.89617 3.94681 3.99053 4.21964 4.22263 Alpha virt. eigenvalues -- 4.27092 4.31011 4.39300 4.41406 4.53632 Alpha virt. eigenvalues -- 4.54010 4.55651 4.94342 23.74879 23.88413 Alpha virt. eigenvalues -- 23.96088 24.00818 24.07656 24.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070573 0.336395 -0.027056 -0.076253 -0.041876 0.272110 2 C 0.336395 4.871942 0.730167 -0.027056 -0.080795 -0.031813 3 C -0.027056 0.730167 4.871942 0.336395 -0.031813 -0.080795 4 C -0.076253 -0.027056 0.336395 5.070573 0.272110 -0.041876 5 C -0.041876 -0.080795 -0.031813 0.272110 5.092773 0.241071 6 C 0.272110 -0.031813 -0.080795 -0.041876 0.241071 5.092773 7 H -0.062667 0.009258 -0.000772 0.002766 -0.061224 0.452789 8 H -0.038106 0.018335 -0.005553 0.017186 -0.041236 0.406166 9 H 0.002766 -0.000772 0.009258 -0.062667 0.452789 -0.061224 10 H 0.017186 -0.005553 0.018335 -0.038106 0.406166 -0.041236 11 H 0.006694 -0.010348 -0.060590 0.439185 -0.038070 -0.012028 12 H -0.006173 0.012374 -0.054662 0.407352 -0.031959 0.019622 13 H 0.009232 -0.024963 0.377524 -0.042531 0.012324 -0.000255 14 H -0.042531 0.377524 -0.024963 0.009232 -0.000255 0.012324 15 H 0.439185 -0.060590 -0.010348 0.006694 -0.012028 -0.038070 16 H 0.407352 -0.054662 0.012374 -0.006173 0.019622 -0.031959 7 8 9 10 11 12 1 C -0.062667 -0.038106 0.002766 0.017186 0.006694 -0.006173 2 C 0.009258 0.018335 -0.000772 -0.005553 -0.010348 0.012374 3 C -0.000772 -0.005553 0.009258 0.018335 -0.060590 -0.054662 4 C 0.002766 0.017186 -0.062667 -0.038106 0.439185 0.407352 5 C -0.061224 -0.041236 0.452789 0.406166 -0.038070 -0.031959 6 C 0.452789 0.406166 -0.061224 -0.041236 -0.012028 0.019622 7 H 0.602288 -0.040127 0.008130 -0.005961 0.000421 0.000081 8 H -0.040127 0.610582 -0.005961 -0.005618 -0.000299 -0.000329 9 H 0.008130 -0.005961 0.602288 -0.040127 0.008276 -0.010327 10 H -0.005961 -0.005618 -0.040127 0.610582 -0.009673 -0.002382 11 H 0.000421 -0.000299 0.008276 -0.009673 0.610694 -0.045680 12 H 0.000081 -0.000329 -0.010327 -0.002382 -0.045680 0.614804 13 H -0.000188 0.000106 -0.000184 -0.000386 0.000847 -0.005761 14 H -0.000184 -0.000386 -0.000188 0.000106 -0.000407 -0.000272 15 H 0.008276 -0.009673 0.000421 -0.000299 -0.000486 0.000448 16 H -0.010327 -0.002382 0.000081 -0.000329 0.000448 -0.000020 13 14 15 16 1 C 0.009232 -0.042531 0.439185 0.407352 2 C -0.024963 0.377524 -0.060590 -0.054662 3 C 0.377524 -0.024963 -0.010348 0.012374 4 C -0.042531 0.009232 0.006694 -0.006173 5 C 0.012324 -0.000255 -0.012028 0.019622 6 C -0.000255 0.012324 -0.038070 -0.031959 7 H -0.000188 -0.000184 0.008276 -0.010327 8 H 0.000106 -0.000386 -0.009673 -0.002382 9 H -0.000184 -0.000188 0.000421 0.000081 10 H -0.000386 0.000106 -0.000299 -0.000329 11 H 0.000847 -0.000407 -0.000486 0.000448 12 H -0.005761 -0.000272 0.000448 -0.000020 13 H 0.612244 -0.012565 -0.000407 -0.000272 14 H -0.012565 0.612244 0.000847 -0.005761 15 H -0.000407 0.000847 0.610694 -0.045680 16 H -0.000272 -0.005761 -0.045680 0.614804 Mulliken charges: 1 1 C -0.266830 2 C -0.059443 3 C -0.059443 4 C -0.266830 5 C -0.157598 6 C -0.157598 7 H 0.097440 8 H 0.097294 9 H 0.097440 10 H 0.097294 11 H 0.111018 12 H 0.102884 13 H 0.075236 14 H 0.075236 15 H 0.111018 16 H 0.102884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052928 2 C 0.015793 3 C 0.015793 4 C -0.052928 5 C 0.037136 6 C 0.037136 APT charges: 1 1 C 0.092681 2 C -0.019469 3 C -0.019469 4 C 0.092681 5 C 0.095165 6 C 0.095165 7 H -0.041721 8 H -0.044223 9 H -0.041721 10 H -0.044223 11 H -0.041752 12 H -0.037035 13 H -0.003647 14 H -0.003647 15 H -0.041752 16 H -0.037035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013894 2 C -0.023115 3 C -0.023115 4 C 0.013894 5 C 0.009222 6 C 0.009222 Electronic spatial extent (au): = 553.3679 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.3549 Tot= 0.3549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9066 YY= -37.4509 ZZ= -38.7193 XY= -0.0558 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2143 YY= 1.2413 ZZ= -0.0270 XY= -0.0558 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3038 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9966 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.4081 XYZ= 0.6817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4785 YYYY= -356.5986 ZZZZ= -332.8016 XXXY= -11.3241 XXXZ= 0.0000 YYYX= -8.0280 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9150 XXZZ= -78.1215 YYZZ= -112.1009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7338 N-N= 2.367392201912D+02 E-N=-1.016991964737D+03 KE= 2.335769512258D+02 Symmetry A KE= 1.183575021271D+02 Symmetry B KE= 1.152194490988D+02 Exact polarizability: 56.722 0.419 80.660 -0.000 0.000 70.357 Approx polarizability: 86.269 -1.221 118.190 0.000 0.000 91.609 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 --- -0.0005 -0.0004 -0.0004 4.1849 13.1636 17.8702 Low frequencies --- 166.2858 275.4034 401.5702 Diagonal vibrational polarizability: 3.1708852 1.1046946 0.5062591 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 B A A Frequencies -- 166.2791 275.4030 401.5702 Red. masses -- 1.7573 1.8131 1.9293 Frc consts -- 0.0286 0.0810 0.1833 IR Inten -- 0.2763 0.0359 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.01 0.05 0.01 0.04 -0.04 -0.06 -0.02 2 6 -0.09 -0.01 -0.00 0.08 -0.00 0.03 0.18 0.00 0.03 3 6 -0.09 -0.01 0.00 -0.08 0.00 0.03 -0.18 -0.00 0.03 4 6 0.14 0.01 -0.01 -0.05 -0.01 0.04 0.04 0.06 -0.02 5 6 -0.06 -0.01 0.04 0.12 -0.07 -0.06 -0.03 0.02 -0.01 6 6 -0.06 -0.01 -0.04 -0.12 0.07 -0.06 0.03 -0.02 -0.01 7 1 -0.07 -0.03 -0.22 -0.09 0.27 -0.33 0.02 -0.06 0.04 8 1 -0.18 0.01 -0.01 -0.43 0.07 0.01 0.09 0.01 -0.01 9 1 -0.07 -0.03 0.22 0.09 -0.27 -0.33 -0.02 0.06 0.04 10 1 -0.18 0.01 0.01 0.43 -0.07 0.01 -0.09 -0.01 -0.01 11 1 0.26 0.28 -0.04 -0.07 -0.10 0.18 0.21 0.39 0.04 12 1 0.35 -0.17 -0.05 -0.12 0.04 -0.01 0.30 -0.18 -0.14 13 1 -0.27 -0.01 0.01 -0.15 0.00 0.03 -0.32 -0.03 0.02 14 1 -0.27 -0.01 -0.01 0.15 -0.00 0.03 0.32 0.03 0.02 15 1 0.26 0.28 0.04 0.07 0.10 0.18 -0.21 -0.39 0.04 16 1 0.35 -0.17 0.05 0.12 -0.04 -0.01 -0.30 0.18 -0.14 4 5 6 B A B Frequencies -- 458.2418 503.3042 654.3147 Red. masses -- 2.2883 4.3631 1.3145 Frc consts -- 0.2831 0.6512 0.3316 IR Inten -- 1.2306 0.0164 27.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 -0.02 0.26 -0.01 -0.03 0.03 -0.04 2 6 -0.02 -0.09 -0.07 0.11 0.02 -0.19 -0.04 -0.06 -0.06 3 6 -0.02 -0.09 0.07 -0.11 -0.02 -0.19 -0.04 -0.06 0.06 4 6 -0.01 -0.04 0.08 0.02 -0.26 -0.01 -0.03 0.03 0.04 5 6 0.07 0.12 0.14 0.04 -0.06 0.17 -0.00 0.03 0.02 6 6 0.07 0.12 -0.14 -0.04 0.06 0.17 -0.00 0.03 -0.02 7 1 0.09 0.29 -0.37 -0.03 0.10 0.31 -0.01 -0.02 0.13 8 1 -0.26 0.05 -0.10 0.04 -0.17 0.02 0.14 -0.02 -0.08 9 1 0.09 0.29 0.37 0.03 -0.10 0.31 -0.01 -0.02 -0.13 10 1 -0.26 0.05 0.10 -0.04 0.17 0.02 0.14 -0.02 0.08 11 1 -0.09 -0.22 0.09 0.05 -0.22 0.10 0.09 0.28 0.06 12 1 -0.18 0.08 -0.05 0.01 -0.25 -0.04 0.17 -0.16 -0.11 13 1 -0.09 -0.02 0.12 -0.22 0.16 -0.09 0.53 -0.02 0.07 14 1 -0.09 -0.02 -0.12 0.22 -0.16 -0.09 0.53 -0.02 -0.07 15 1 -0.09 -0.22 -0.09 -0.05 0.22 0.10 0.09 0.28 -0.06 16 1 -0.18 0.08 0.05 -0.01 0.25 -0.04 0.17 -0.16 0.11 7 8 9 B A A Frequencies -- 730.3968 819.9954 828.1419 Red. masses -- 1.6435 3.1201 1.5034 Frc consts -- 0.5166 1.2361 0.6075 IR Inten -- 10.0929 0.1965 0.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.05 0.05 -0.17 -0.02 -0.08 -0.07 -0.02 2 6 -0.07 0.07 0.10 -0.01 -0.02 -0.14 0.04 -0.01 0.00 3 6 -0.07 0.07 -0.10 0.01 0.02 -0.14 -0.04 0.01 0.00 4 6 -0.01 -0.03 -0.05 -0.05 0.17 -0.02 0.08 0.07 -0.02 5 6 0.06 -0.05 0.01 0.05 0.09 0.18 0.09 0.03 -0.00 6 6 0.06 -0.05 -0.01 -0.05 -0.09 0.18 -0.09 -0.03 -0.00 7 1 0.09 0.17 -0.30 -0.04 0.02 -0.17 -0.08 -0.03 0.33 8 1 -0.31 -0.03 0.10 -0.43 -0.13 0.25 0.20 -0.03 -0.07 9 1 0.09 0.17 0.30 0.04 -0.02 -0.17 0.08 0.03 0.33 10 1 -0.31 -0.03 -0.10 0.43 0.13 0.25 -0.20 0.03 -0.07 11 1 0.02 -0.02 0.13 -0.02 0.23 -0.10 -0.07 -0.29 0.17 12 1 -0.02 -0.02 -0.05 0.01 0.12 -0.06 -0.24 0.33 -0.11 13 1 0.44 -0.01 -0.15 0.04 0.02 -0.16 -0.12 -0.06 -0.03 14 1 0.44 -0.01 0.15 -0.04 -0.02 -0.16 0.12 0.06 -0.03 15 1 0.02 -0.02 -0.13 0.02 -0.23 -0.10 0.07 0.29 0.17 16 1 -0.02 -0.02 0.05 -0.01 -0.12 -0.06 0.24 -0.33 -0.11 10 11 12 B A B Frequencies -- 878.5349 907.3952 936.0116 Red. masses -- 2.4630 2.4690 1.4067 Frc consts -- 1.1200 1.1978 0.7261 IR Inten -- 6.0732 1.2019 5.5638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.00 0.01 0.09 -0.14 -0.10 -0.01 0.01 2 6 0.01 -0.07 0.10 -0.01 0.05 0.15 0.06 0.01 -0.01 3 6 0.01 -0.07 -0.10 0.01 -0.05 0.15 0.06 0.01 0.01 4 6 -0.03 0.17 -0.00 -0.01 -0.09 -0.14 -0.10 -0.01 -0.01 5 6 0.03 -0.06 0.12 0.06 0.10 0.05 0.05 -0.03 -0.02 6 6 0.03 -0.06 -0.12 -0.06 -0.10 0.05 0.05 -0.03 0.02 7 1 0.02 -0.09 -0.02 -0.05 -0.06 -0.09 0.11 0.38 0.03 8 1 0.07 -0.32 -0.29 -0.21 -0.32 -0.05 -0.17 -0.13 0.01 9 1 0.02 -0.09 0.02 0.05 0.06 -0.09 0.11 0.38 -0.03 10 1 0.07 -0.32 0.29 0.21 0.32 -0.05 -0.17 -0.13 -0.01 11 1 -0.06 0.10 -0.02 -0.02 -0.07 -0.28 0.04 0.32 -0.15 12 1 -0.05 0.19 0.01 -0.05 -0.08 -0.39 0.19 -0.24 0.03 13 1 -0.10 -0.33 -0.25 -0.02 -0.13 0.11 -0.23 0.03 0.03 14 1 -0.10 -0.33 0.25 0.02 0.13 0.11 -0.23 0.03 -0.03 15 1 -0.06 0.10 0.02 0.02 0.07 -0.28 0.04 0.32 0.15 16 1 -0.05 0.19 -0.01 0.05 0.08 -0.39 0.19 -0.24 -0.03 13 14 15 A B B Frequencies -- 998.4823 1019.8518 1045.3983 Red. masses -- 1.1871 3.0996 1.6505 Frc consts -- 0.6973 1.8994 1.0627 IR Inten -- 0.0000 1.5806 4.2885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.04 -0.16 -0.03 -0.00 -0.02 0.12 2 6 0.09 0.00 0.00 0.01 0.07 0.16 -0.01 0.05 -0.06 3 6 -0.09 -0.00 0.00 0.01 0.07 -0.16 -0.01 0.05 0.06 4 6 -0.01 -0.00 -0.00 -0.04 -0.16 0.03 -0.00 -0.02 -0.12 5 6 0.02 0.00 -0.00 -0.01 0.11 0.15 0.01 -0.03 0.08 6 6 -0.02 -0.00 -0.00 -0.01 0.11 -0.15 0.01 -0.03 -0.08 7 1 -0.02 -0.01 0.04 -0.04 -0.11 0.20 0.00 -0.10 0.01 8 1 0.03 -0.01 -0.02 0.35 0.10 -0.24 0.07 -0.17 -0.18 9 1 0.02 0.01 0.04 -0.04 -0.11 -0.20 0.00 -0.10 -0.01 10 1 -0.03 0.01 -0.02 0.35 0.10 0.24 0.07 -0.17 0.18 11 1 0.02 0.03 0.10 0.06 0.07 -0.05 -0.05 -0.04 -0.34 12 1 -0.00 -0.03 -0.08 0.12 -0.29 0.09 -0.09 0.02 -0.41 13 1 0.69 -0.01 -0.01 -0.07 0.02 -0.19 0.03 0.25 0.17 14 1 -0.69 0.01 -0.01 -0.07 0.02 0.19 0.03 0.25 -0.17 15 1 -0.02 -0.03 0.10 0.06 0.07 0.05 -0.05 -0.04 0.34 16 1 0.00 0.03 -0.08 0.12 -0.29 -0.09 -0.09 0.02 0.41 16 17 18 A A A Frequencies -- 1069.1332 1100.3720 1163.3396 Red. masses -- 2.0840 1.8860 1.0833 Frc consts -- 1.4035 1.3454 0.8638 IR Inten -- 0.1100 0.0032 0.0667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.10 0.13 -0.01 0.01 0.01 -0.01 -0.03 2 6 -0.00 -0.02 -0.04 -0.09 -0.00 -0.01 0.01 0.00 0.01 3 6 0.00 0.02 -0.04 0.09 0.00 -0.01 -0.01 -0.00 0.01 4 6 0.03 -0.04 0.10 -0.13 0.01 0.01 -0.01 0.01 -0.03 5 6 0.03 0.16 -0.07 0.12 -0.02 -0.02 -0.01 -0.04 0.01 6 6 -0.03 -0.16 -0.07 -0.12 0.02 -0.02 0.01 0.04 0.01 7 1 -0.05 -0.30 -0.18 -0.12 -0.05 0.30 0.01 0.05 0.04 8 1 -0.08 -0.38 -0.19 0.21 -0.02 -0.12 -0.04 -0.36 -0.22 9 1 0.05 0.30 -0.18 0.12 0.05 0.30 -0.01 -0.05 0.04 10 1 0.08 0.38 -0.19 -0.21 0.02 -0.12 0.04 0.36 -0.22 11 1 0.06 -0.01 0.21 0.07 0.32 0.27 0.00 0.02 0.08 12 1 0.05 -0.04 0.18 0.11 -0.22 -0.22 0.05 0.01 0.37 13 1 -0.02 0.23 0.08 -0.05 -0.02 -0.02 0.00 -0.36 -0.19 14 1 0.02 -0.23 0.08 0.05 0.02 -0.02 -0.00 0.36 -0.19 15 1 -0.06 0.01 0.21 -0.07 -0.32 0.27 -0.00 -0.02 0.08 16 1 -0.05 0.04 0.18 -0.11 0.22 -0.22 -0.05 -0.01 0.37 19 20 21 B A A Frequencies -- 1164.3759 1250.1650 1271.3811 Red. masses -- 1.1652 1.1921 1.2769 Frc consts -- 0.9308 1.0978 1.2161 IR Inten -- 5.7516 0.0374 0.5272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.01 0.02 -0.03 -0.03 -0.01 -0.02 -0.03 2 6 0.05 0.00 -0.00 0.02 -0.04 0.02 -0.03 -0.02 0.01 3 6 0.05 0.00 0.00 -0.02 0.04 0.02 0.03 0.02 0.01 4 6 -0.06 0.01 -0.01 -0.02 0.03 -0.03 0.01 0.02 -0.03 5 6 0.02 0.00 0.00 0.03 -0.05 0.00 -0.10 -0.02 0.01 6 6 0.02 0.00 -0.00 -0.03 0.05 0.00 0.10 0.02 0.01 7 1 -0.04 -0.33 -0.23 -0.03 0.07 0.13 0.14 0.28 -0.01 8 1 0.01 0.13 0.08 0.03 -0.20 -0.16 -0.11 -0.23 -0.09 9 1 -0.04 -0.33 0.23 0.03 -0.07 0.13 -0.14 -0.28 -0.01 10 1 0.01 0.13 -0.08 -0.03 0.20 -0.16 0.11 0.23 -0.09 11 1 0.06 0.13 0.39 -0.05 0.05 -0.29 0.05 -0.01 0.44 12 1 0.00 -0.09 -0.32 0.01 0.04 0.19 -0.06 0.04 -0.26 13 1 -0.14 -0.00 0.00 0.03 0.46 0.25 -0.00 0.19 0.10 14 1 -0.14 -0.00 -0.00 -0.03 -0.46 0.25 0.00 -0.19 0.10 15 1 0.06 0.13 -0.39 0.05 -0.05 -0.29 -0.05 0.01 0.44 16 1 0.00 -0.09 0.32 -0.01 -0.04 0.19 0.06 -0.04 -0.26 22 23 24 B B B Frequencies -- 1295.2280 1358.9943 1370.5644 Red. masses -- 1.1701 1.3194 1.7096 Frc consts -- 1.1566 1.4357 1.8921 IR Inten -- 2.3444 1.7934 1.4097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.01 0.01 -0.08 0.00 0.01 0.12 2 6 -0.02 -0.01 -0.03 0.00 0.03 -0.00 0.01 0.00 -0.06 3 6 -0.02 -0.01 0.03 0.00 0.03 0.00 0.01 0.00 0.06 4 6 -0.04 0.02 -0.03 0.01 0.01 0.08 0.00 0.01 -0.12 5 6 0.05 -0.01 0.03 -0.01 -0.07 0.04 -0.03 -0.05 0.10 6 6 0.05 -0.01 -0.03 -0.01 -0.07 -0.04 -0.03 -0.05 -0.10 7 1 0.01 -0.28 -0.25 0.03 0.16 0.07 0.03 0.27 0.26 8 1 0.07 0.28 0.14 0.07 0.38 0.22 0.09 0.29 0.08 9 1 0.01 -0.28 0.25 0.03 0.16 -0.07 0.03 0.27 -0.26 10 1 0.07 0.28 -0.14 0.07 0.38 -0.22 0.09 0.29 -0.08 11 1 -0.05 0.08 -0.31 -0.04 0.00 -0.23 0.07 -0.01 0.41 12 1 0.06 -0.02 0.37 -0.06 0.00 -0.37 0.01 0.05 0.23 13 1 0.04 -0.03 0.01 -0.00 -0.22 -0.14 -0.01 -0.06 0.02 14 1 0.04 -0.03 -0.01 -0.00 -0.22 0.14 -0.01 -0.06 -0.02 15 1 -0.05 0.08 0.31 -0.04 0.00 0.23 0.07 -0.01 -0.41 16 1 0.06 -0.02 -0.37 -0.06 0.00 0.37 0.01 0.05 -0.23 25 26 27 A A B Frequencies -- 1370.8645 1385.8703 1426.5125 Red. masses -- 1.3414 1.5391 1.4980 Frc consts -- 1.4852 1.7416 1.7961 IR Inten -- 0.3109 0.0407 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 0.02 0.03 -0.11 0.00 0.04 -0.03 2 6 0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 -0.08 0.11 3 6 -0.01 -0.02 -0.02 -0.00 0.01 0.02 0.00 -0.08 -0.11 4 6 -0.01 -0.00 0.08 -0.02 -0.03 -0.11 0.00 0.04 0.03 5 6 -0.01 0.07 -0.04 0.02 0.10 -0.01 -0.01 -0.04 0.02 6 6 0.01 -0.07 -0.04 -0.02 -0.10 -0.01 -0.01 -0.04 -0.02 7 1 0.11 0.53 0.25 0.04 0.25 0.12 0.02 0.11 -0.02 8 1 -0.01 -0.07 -0.04 -0.01 0.27 0.22 0.09 0.20 0.10 9 1 -0.11 -0.53 0.25 -0.04 -0.25 0.12 0.02 0.11 0.02 10 1 0.01 0.07 -0.04 0.01 -0.27 0.22 0.09 0.20 -0.10 11 1 -0.04 0.05 -0.30 0.07 0.06 0.23 -0.01 0.03 0.01 12 1 -0.02 -0.03 -0.09 0.04 -0.00 0.45 -0.01 0.05 -0.03 13 1 0.01 -0.11 -0.07 0.00 0.09 0.07 -0.00 0.58 0.26 14 1 -0.01 0.11 -0.07 -0.00 -0.09 0.07 -0.00 0.58 -0.26 15 1 0.04 -0.05 -0.30 -0.07 -0.06 0.23 -0.01 0.03 -0.01 16 1 0.02 0.03 -0.09 -0.04 0.00 0.45 -0.01 0.05 0.03 28 29 30 A B B Frequencies -- 1475.7834 1482.3911 1493.6883 Red. masses -- 1.0909 1.0799 1.0904 Frc consts -- 1.3999 1.3982 1.4334 IR Inten -- 0.0381 9.1802 5.5913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.01 -0.06 -0.00 -0.00 -0.01 0.01 2 6 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 4 6 0.01 -0.05 0.00 0.01 -0.06 0.00 -0.00 -0.01 -0.01 5 6 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.04 -0.02 -0.04 6 6 -0.01 0.00 0.02 0.00 -0.00 0.01 -0.04 -0.02 0.04 7 1 0.01 0.08 -0.22 0.00 -0.00 -0.00 0.02 0.26 -0.42 8 1 0.22 -0.01 -0.06 -0.00 -0.01 0.00 0.48 -0.04 -0.13 9 1 -0.01 -0.08 -0.22 0.00 -0.00 0.00 0.02 0.26 0.42 10 1 -0.22 0.01 -0.06 -0.00 -0.01 -0.00 0.48 -0.04 0.13 11 1 0.20 0.39 -0.04 0.22 0.44 -0.04 0.00 -0.01 0.03 12 1 -0.35 0.28 0.01 -0.39 0.31 0.05 -0.00 -0.01 0.00 13 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.05 -0.02 14 1 0.00 0.02 -0.02 -0.00 -0.01 0.00 0.00 -0.05 0.02 15 1 -0.20 -0.39 -0.04 0.22 0.44 0.04 0.00 -0.01 -0.03 16 1 0.35 -0.28 0.01 -0.39 0.31 -0.05 -0.00 -0.01 -0.00 31 32 33 A A B Frequencies -- 1502.2785 1706.4043 2985.4047 Red. masses -- 1.0981 6.0371 1.0718 Frc consts -- 1.4602 10.3573 5.6280 IR Inten -- 2.7192 5.0984 55.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 -0.00 -0.05 0.01 -0.04 0.03 -0.01 2 6 0.00 0.00 -0.00 -0.00 0.47 -0.06 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.47 -0.06 -0.00 -0.00 0.00 4 6 -0.00 0.03 -0.00 0.00 0.05 0.01 -0.04 0.03 0.01 5 6 0.03 0.02 0.04 0.00 -0.02 -0.00 0.01 -0.00 -0.00 6 6 -0.03 -0.02 0.04 -0.00 0.02 -0.00 0.01 -0.00 0.00 7 1 0.02 0.22 -0.38 -0.01 -0.01 -0.02 -0.11 0.02 -0.00 8 1 0.43 -0.02 -0.08 0.03 -0.05 -0.05 -0.00 0.02 -0.02 9 1 -0.02 -0.22 -0.38 0.01 0.01 -0.02 -0.11 0.02 0.00 10 1 -0.43 0.02 -0.08 -0.03 0.05 -0.05 -0.00 0.02 0.02 11 1 -0.10 -0.21 0.02 0.06 0.13 0.11 0.61 -0.28 -0.09 12 1 0.19 -0.14 -0.01 -0.07 0.14 0.21 -0.10 -0.10 0.02 13 1 -0.00 0.02 0.01 -0.01 0.18 0.37 -0.00 0.01 -0.01 14 1 0.00 -0.02 0.01 0.01 -0.18 0.37 -0.00 0.01 0.01 15 1 0.10 0.21 0.02 -0.06 -0.13 0.11 0.61 -0.28 0.09 16 1 -0.19 0.14 -0.01 0.07 -0.14 0.21 -0.10 -0.10 -0.02 34 35 36 A A B Frequencies -- 2985.5149 3005.0733 3011.3743 Red. masses -- 1.0721 1.0682 1.0645 Frc consts -- 5.6300 5.6837 5.6873 IR Inten -- 0.1106 13.5351 17.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 0.01 0.02 0.00 0.02 0.02 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 -0.04 0.03 0.01 -0.01 -0.02 0.00 0.02 0.02 -0.00 5 6 0.01 -0.00 -0.00 0.05 -0.00 0.01 -0.03 -0.01 -0.03 6 6 -0.01 0.00 -0.00 -0.05 0.00 0.01 -0.03 -0.01 0.03 7 1 0.11 -0.02 -0.00 0.62 -0.11 0.00 0.50 -0.09 0.01 8 1 0.01 -0.03 0.04 -0.05 0.10 -0.15 -0.09 0.19 -0.30 9 1 -0.11 0.02 -0.00 -0.62 0.11 0.00 0.50 -0.09 -0.01 10 1 -0.01 0.03 0.04 0.05 -0.10 -0.15 -0.09 0.19 0.30 11 1 0.61 -0.28 -0.09 -0.05 0.01 0.01 0.01 0.00 0.00 12 1 -0.10 -0.09 0.02 0.16 0.18 -0.02 -0.21 -0.24 0.03 13 1 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.01 -0.01 14 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 15 1 -0.61 0.28 -0.09 0.05 -0.01 0.01 0.01 0.00 -0.00 16 1 0.10 0.09 0.02 -0.16 -0.18 -0.02 -0.21 -0.24 -0.03 37 38 39 A B A Frequencies -- 3028.7923 3029.1821 3053.4367 Red. masses -- 1.0886 1.0834 1.0936 Frc consts -- 5.8837 5.8571 6.0075 IR Inten -- 0.5170 92.5948 58.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.04 -0.03 -0.01 -0.01 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 -0.05 -0.03 0.01 -0.04 -0.03 0.01 0.01 -0.00 -0.00 5 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.05 6 6 0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.03 0.03 -0.05 7 1 -0.21 0.04 -0.00 0.20 -0.04 0.00 0.17 -0.03 -0.01 8 1 0.02 -0.04 0.06 -0.06 0.14 -0.23 0.14 -0.35 0.56 9 1 0.21 -0.04 -0.00 0.20 -0.04 -0.00 -0.17 0.03 -0.01 10 1 -0.02 0.04 0.06 -0.06 0.14 0.23 -0.14 0.35 0.56 11 1 0.13 -0.07 -0.02 0.12 -0.07 -0.02 -0.08 0.04 0.01 12 1 0.42 0.49 -0.07 0.39 0.46 -0.07 0.00 0.00 -0.00 13 1 0.00 -0.02 0.03 0.00 -0.02 0.03 -0.00 -0.00 0.01 14 1 -0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 0.00 0.01 15 1 -0.13 0.07 -0.02 0.12 -0.07 0.02 0.08 -0.04 0.01 16 1 -0.42 -0.49 -0.07 0.39 0.46 0.07 -0.00 -0.00 -0.00 40 41 42 B B A Frequencies -- 3056.2834 3124.4190 3147.0499 Red. masses -- 1.1047 1.0841 1.0957 Frc consts -- 6.0799 6.2353 6.3935 IR Inten -- 56.6322 9.8511 39.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -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 0.03 0.05 0.00 -0.04 -0.05 3 6 -0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.00 0.04 -0.05 4 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.05 0.03 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.43 -0.07 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 8 1 0.11 -0.28 0.45 -0.00 0.00 -0.00 -0.00 0.00 -0.01 9 1 0.43 -0.07 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 10 1 0.11 -0.28 -0.45 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 1 0.10 -0.05 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 12 1 0.05 0.05 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.00 13 1 -0.00 -0.00 0.01 0.01 -0.34 0.61 0.01 -0.35 0.61 14 1 -0.00 -0.00 -0.01 0.01 -0.34 -0.61 -0.01 0.35 0.61 15 1 0.10 -0.05 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 16 1 0.05 0.05 0.01 -0.02 -0.03 -0.00 0.02 0.03 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 381.444163 396.472645 707.161030 X 0.079489 0.000000 0.996836 Y 0.996836 0.000000 -0.079489 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22707 0.21846 0.12248 Rotational constants (GHZ): 4.73134 4.55199 2.55209 Zero-point vibrational energy 382429.4 (Joules/Mol) 91.40281 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.24 396.24 577.77 659.31 724.14 (Kelvin) 941.41 1050.88 1179.79 1191.51 1264.02 1305.54 1346.71 1436.59 1467.34 1504.10 1538.24 1583.19 1673.79 1675.28 1798.71 1829.23 1863.54 1955.29 1971.94 1972.37 1993.96 2052.43 2123.32 2132.83 2149.08 2161.44 2455.14 4295.33 4295.49 4323.63 4332.70 4357.76 4358.32 4393.21 4397.31 4495.34 4527.90 Zero-point correction= 0.145660 (Hartree/Particle) Thermal correction to Energy= 0.151175 Thermal correction to Enthalpy= 0.152120 Thermal correction to Gibbs Free Energy= 0.117675 Sum of electronic and zero-point Energies= -234.573176 Sum of electronic and thermal Energies= -234.567660 Sum of electronic and thermal Enthalpies= -234.566716 Sum of electronic and thermal Free Energies= -234.601161 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.864 21.516 72.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.795 Vibrational 93.087 15.554 8.571 Vibration 1 0.624 1.884 2.477 Vibration 2 0.677 1.719 1.562 Vibration 3 0.767 1.467 0.957 Vibration 4 0.816 1.343 0.771 Vibration 5 0.859 1.243 0.650 Q Log10(Q) Ln(Q) Total Bot 0.747296D-54 -54.126507 -124.630889 Total V=0 0.745116D+13 12.872224 29.639391 Vib (Bot) 0.436817D-66 -66.359700 -152.798856 Vib (Bot) 1 0.121343D+01 0.084014 0.193450 Vib (Bot) 2 0.699792D+00 -0.155031 -0.356973 Vib (Bot) 3 0.443337D+00 -0.353266 -0.813425 Vib (Bot) 4 0.371714D+00 -0.429791 -0.989631 Vib (Bot) 5 0.325589D+00 -0.487331 -1.122120 Vib (V=0) 0.435543D+01 0.639031 1.471424 Vib (V=0) 1 0.181241D+01 0.258256 0.594655 Vib (V=0) 2 0.136006D+01 0.133559 0.307531 Vib (V=0) 3 0.116824D+01 0.067533 0.155500 Vib (V=0) 4 0.112303D+01 0.050393 0.116034 Vib (V=0) 5 0.109666D+01 0.040074 0.092273 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.585325D+05 4.767397 10.977337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061562 -0.000105443 0.000031495 2 6 -0.000016468 0.000029052 -0.000057704 3 6 0.000059567 -0.000028826 -0.000008112 4 6 -0.000053811 0.000105483 -0.000043331 5 6 -0.000031046 -0.000005880 0.000054990 6 6 -0.000038012 0.000005518 0.000050467 7 1 0.000009393 0.000019206 -0.000004188 8 1 0.000011651 0.000001472 -0.000010086 9 1 0.000000144 -0.000019156 -0.000010377 10 1 0.000004592 -0.000001387 -0.000014718 11 1 -0.000011594 -0.000000073 0.000019208 12 1 0.000003918 -0.000059268 -0.000014003 13 1 -0.000000265 0.000025353 -0.000002260 14 1 0.000002257 -0.000025343 -0.000000783 15 1 -0.000012972 -0.000000056 0.000018306 16 1 0.000011082 0.000059347 -0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105483 RMS 0.000035330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056772 RMS 0.000016517 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00227 0.00415 0.00898 0.01332 0.01738 Eigenvalues --- 0.02829 0.03141 0.03913 0.03923 0.04092 Eigenvalues --- 0.04245 0.04568 0.05574 0.06016 0.06968 Eigenvalues --- 0.07468 0.07843 0.08025 0.09082 0.10114 Eigenvalues --- 0.10284 0.11661 0.12283 0.17669 0.19815 Eigenvalues --- 0.20831 0.24903 0.25137 0.25641 0.28955 Eigenvalues --- 0.29016 0.31565 0.31636 0.32171 0.32332 Eigenvalues --- 0.33000 0.33001 0.33160 0.33616 0.34833 Eigenvalues --- 0.34868 0.57212 Angle between quadratic step and forces= 62.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034787 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.35D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84687 -0.00006 0.00000 -0.00018 -0.00018 2.84669 R2 2.89899 -0.00004 0.00000 -0.00015 -0.00015 2.89884 R3 2.07559 -0.00000 0.00000 -0.00004 -0.00004 2.07555 R4 2.06970 0.00003 0.00000 0.00013 0.00013 2.06983 R5 2.51586 0.00000 0.00000 0.00004 0.00004 2.51589 R6 2.05301 -0.00000 0.00000 -0.00000 -0.00000 2.05301 R7 2.84687 -0.00006 0.00000 -0.00018 -0.00018 2.84669 R8 2.05301 -0.00000 0.00000 -0.00000 -0.00000 2.05301 R9 2.89899 -0.00004 0.00000 -0.00015 -0.00015 2.89884 R10 2.07559 -0.00000 0.00000 -0.00004 -0.00004 2.07555 R11 2.06970 0.00003 0.00000 0.00013 0.00013 2.06983 R12 2.89485 -0.00003 0.00000 -0.00014 -0.00014 2.89472 R13 2.07073 0.00002 0.00000 0.00006 0.00006 2.07079 R14 2.06620 0.00001 0.00000 0.00004 0.00004 2.06624 R15 2.07073 0.00002 0.00000 0.00006 0.00006 2.07079 R16 2.06620 0.00001 0.00000 0.00004 0.00004 2.06624 A1 1.95707 0.00001 0.00000 -0.00005 -0.00005 1.95703 A2 1.90755 -0.00001 0.00000 0.00014 0.00014 1.90769 A3 1.91197 0.00000 0.00000 -0.00022 -0.00022 1.91174 A4 1.92111 0.00002 0.00000 0.00044 0.00044 1.92155 A5 1.92282 -0.00003 0.00000 -0.00051 -0.00051 1.92231 A6 1.83962 0.00001 0.00000 0.00022 0.00022 1.83984 A7 2.15667 -0.00001 0.00000 -0.00000 -0.00000 2.15667 A8 2.04358 0.00000 0.00000 0.00001 0.00001 2.04360 A9 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A10 2.15667 -0.00001 0.00000 -0.00000 -0.00000 2.15667 A11 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A12 2.04358 0.00000 0.00000 0.00001 0.00001 2.04360 A13 1.95707 0.00001 0.00000 -0.00005 -0.00005 1.95703 A14 1.90755 -0.00001 0.00000 0.00014 0.00014 1.90769 A15 1.91197 0.00000 0.00000 -0.00022 -0.00022 1.91174 A16 1.92111 0.00002 0.00000 0.00044 0.00044 1.92155 A17 1.92282 -0.00003 0.00000 -0.00051 -0.00051 1.92231 A18 1.83962 0.00001 0.00000 0.00022 0.00022 1.83984 A19 1.93772 -0.00001 0.00000 -0.00004 -0.00004 1.93768 A20 1.90476 0.00001 0.00000 0.00003 0.00003 1.90479 A21 1.92318 0.00001 0.00000 0.00012 0.00012 1.92330 A22 1.90333 0.00000 0.00000 -0.00002 -0.00002 1.90331 A23 1.93079 -0.00001 0.00000 -0.00002 -0.00002 1.93077 A24 1.86226 -0.00000 0.00000 -0.00009 -0.00009 1.86217 A25 1.93772 -0.00001 0.00000 -0.00004 -0.00004 1.93768 A26 1.90476 0.00001 0.00000 0.00003 0.00003 1.90479 A27 1.92318 0.00001 0.00000 0.00012 0.00012 1.92330 A28 1.90333 0.00000 0.00000 -0.00002 -0.00002 1.90331 A29 1.93079 -0.00001 0.00000 -0.00002 -0.00002 1.93077 A30 1.86226 -0.00000 0.00000 -0.00009 -0.00009 1.86217 D1 -0.24036 -0.00001 0.00000 0.00030 0.00030 -0.24006 D2 2.89744 -0.00000 0.00000 0.00047 0.00047 2.89791 D3 1.89486 0.00001 0.00000 0.00092 0.00092 1.89578 D4 -1.25052 0.00002 0.00000 0.00109 0.00109 -1.24943 D5 -2.38087 0.00002 0.00000 0.00114 0.00114 -2.37973 D6 0.75693 0.00003 0.00000 0.00132 0.00132 0.75825 D7 0.76556 0.00001 0.00000 0.00005 0.00005 0.76561 D8 -1.33290 0.00001 0.00000 0.00008 0.00008 -1.33282 D9 2.91086 0.00000 0.00000 0.00009 0.00009 2.91095 D10 -1.36194 0.00001 0.00000 -0.00040 -0.00040 -1.36234 D11 2.82279 0.00000 0.00000 -0.00038 -0.00038 2.82241 D12 0.78337 -0.00000 0.00000 -0.00036 -0.00036 0.78301 D13 2.89991 -0.00000 0.00000 -0.00063 -0.00063 2.89928 D14 0.80145 -0.00001 0.00000 -0.00061 -0.00061 0.80084 D15 -1.23797 -0.00001 0.00000 -0.00059 -0.00059 -1.23857 D16 -0.02892 0.00001 0.00000 -0.00049 -0.00049 -0.02942 D17 3.11654 0.00000 0.00000 -0.00067 -0.00067 3.11587 D18 3.11654 0.00000 0.00000 -0.00067 -0.00067 3.11587 D19 -0.02118 -0.00001 0.00000 -0.00085 -0.00085 -0.02203 D20 -0.24036 -0.00001 0.00000 0.00030 0.00030 -0.24006 D21 1.89486 0.00001 0.00000 0.00092 0.00092 1.89578 D22 -2.38087 0.00002 0.00000 0.00114 0.00114 -2.37973 D23 2.89744 -0.00000 0.00000 0.00047 0.00047 2.89791 D24 -1.25052 0.00002 0.00000 0.00109 0.00109 -1.24943 D25 0.75693 0.00003 0.00000 0.00132 0.00132 0.75825 D26 0.76556 0.00001 0.00000 0.00005 0.00005 0.76561 D27 -1.33290 0.00001 0.00000 0.00008 0.00008 -1.33282 D28 2.91086 0.00000 0.00000 0.00009 0.00009 2.91095 D29 -1.36194 0.00001 0.00000 -0.00040 -0.00040 -1.36234 D30 2.82279 0.00000 0.00000 -0.00038 -0.00038 2.82241 D31 0.78337 -0.00000 0.00000 -0.00036 -0.00036 0.78301 D32 2.89991 -0.00000 0.00000 -0.00063 -0.00063 2.89928 D33 0.80145 -0.00001 0.00000 -0.00061 -0.00061 0.80084 D34 -1.23797 -0.00001 0.00000 -0.00059 -0.00059 -1.23857 D35 -1.04838 -0.00001 0.00000 -0.00024 -0.00024 -1.04862 D36 1.05093 -0.00000 0.00000 -0.00024 -0.00024 1.05069 D37 3.09389 -0.00001 0.00000 -0.00036 -0.00036 3.09353 D38 1.05093 -0.00000 0.00000 -0.00024 -0.00024 1.05069 D39 -3.13295 0.00001 0.00000 -0.00023 -0.00023 -3.13317 D40 -1.08998 0.00000 0.00000 -0.00036 -0.00036 -1.09034 D41 3.09389 -0.00001 0.00000 -0.00036 -0.00036 3.09353 D42 -1.08998 0.00000 0.00000 -0.00036 -0.00036 -1.09034 D43 0.95298 -0.00001 0.00000 -0.00048 -0.00048 0.95250 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.542141D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3313 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0864 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5065 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0952 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5319 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0958 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.132 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.2947 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5475 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.0717 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.1695 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.4023 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5682 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.0886 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3428 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5682 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.3428 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.0886 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.132 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.2947 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.5475 -DE/DX = 0.0 ! ! A16 A(5,4,11) 110.0717 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.1695 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.4023 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0232 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.1349 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.1902 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0525 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.6259 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6996 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.0232 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.1349 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.1902 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0525 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6259 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7716 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 166.0113 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 108.5675 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -71.6496 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -136.4139 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 43.369 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.8631 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -76.3695 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 166.7801 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -78.0331 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 161.7342 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 44.8839 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 166.1524 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 45.9197 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) -70.9306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6571 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 178.5647 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 178.5647 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -1.2135 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -13.7716 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 108.5675 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -136.4139 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 166.0113 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -71.6496 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 43.369 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 43.8631 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -76.3695 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 166.7801 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -78.0331 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 161.7342 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 44.8839 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 166.1524 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) 45.9197 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -70.9306 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -60.0676 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 60.2139 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) 177.267 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 60.2139 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -179.5045 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -62.4515 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) 177.267 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) -62.4515 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) 54.6016 -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 0.139645D+00 0.354942D+00 0.118396D+01 x 0.765022D-01 0.194449D+00 0.648613D+00 y 0.401761D-03 0.102117D-02 0.340627D-02 z -0.116825D+00 -0.296938D+00 -0.990480D+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 0.692465D+02 0.102613D+02 0.114172D+02 aniso 0.208099D+02 0.308370D+01 0.343108D+01 xx 0.775690D+02 0.114945D+02 0.127894D+02 yx -0.322859D+00 -0.478428D-01 -0.532322D-01 yy 0.567222D+02 0.840537D+01 0.935223D+01 zx 0.472135D+01 0.699632D+00 0.778446D+00 zy -0.258315D+00 -0.382783D-01 -0.425903D-01 zz 0.734483D+02 0.108839D+02 0.121100D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00589381 -0.01656366 -0.01182920 6 1.56848143 0.00272232 -2.38367299 6 4.08422341 -0.02127285 -2.38367299 6 5.65859866 -0.00198687 -0.01182920 6 4.09576727 0.68615691 2.33085737 6 1.55693757 -0.70470745 2.33085737 1 1.90450742 -2.74603899 2.33932003 1 0.49246178 -0.27654877 4.04921501 1 3.74819743 2.72748845 2.33932003 1 5.16024307 0.25799823 4.04921501 1 6.53985595 -1.86404858 0.24154041 1 7.23137552 1.32467931 -0.23539961 1 5.09004064 -0.04981870 -4.17318836 1 0.56266420 0.03126817 -4.17318836 1 -0.88715111 1.84549804 0.24154041 1 -1.57867068 -1.34322985 -0.23539961 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139645D+00 0.354942D+00 0.118396D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139645D+00 0.354942D+00 0.118396D+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 0.692465D+02 0.102613D+02 0.114172D+02 aniso 0.208099D+02 0.308370D+01 0.343108D+01 xx 0.806607D+02 0.119527D+02 0.132991D+02 yx 0.391071D+00 0.579508D-01 0.644789D-01 yy 0.567214D+02 0.840525D+01 0.935210D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.703574D+02 0.104259D+02 0.116004D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\10-Sep-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H10 cyclohexene\\0,1\C,-0.0060460251,0.0087497399,0.0035 533888\C,0.0033433071,-0.0057819033,1.5099530923\C,1.1170584046,0.0057 732582,2.2393055839\C,2.5016472143,-0.0015363526,1.6456728756\C,2.4892 369424,-0.3614083644,0.1544506328\C,1.3646583148,0.3757550033,-0.57944 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REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 13 minutes 59.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:05:37 2025.