Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386032/Gau-1220704.inp" -scrdir="/scratch/webmo-1704971/386032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1220705. 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 18-Jun-2026 ****************************************** %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; ------------------- C6H12 Z-3-hexene C2 ------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53119 B2 1.50905 B3 1.33262 B4 1.50905 B5 1.53119 B6 1.09232 B7 1.09346 B8 1.096 B9 1.0986 B10 1.09856 B11 1.08732 B12 1.08732 B13 1.09856 B14 1.0986 B15 1.09232 B16 1.09346 B17 1.096 A1 113.2945 A2 125.2672 A3 125.2672 A4 113.2945 A5 111.28646 A6 111.05363 A7 111.16019 A8 109.54804 A9 109.38565 A10 116.43599 A11 116.43599 A12 109.38565 A13 109.54804 A14 111.28646 A15 111.05363 A16 111.16019 D1 -175.87128 D2 0.19685 D3 -175.87128 D4 179.99667 D5 -59.90566 D6 59.8982 D7 57.45882 D8 -57.42144 D9 4.4588 D10 4.4588 D11 122.5819 D12 -122.53784 D13 179.99667 D14 -59.90566 D15 59.8982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 estimate D2E/DX2 ! ! R2 R(1,16) 1.0923 estimate D2E/DX2 ! ! R3 R(1,17) 1.0935 estimate D2E/DX2 ! ! R4 R(1,18) 1.096 estimate D2E/DX2 ! ! R5 R(2,3) 1.509 estimate D2E/DX2 ! ! R6 R(2,14) 1.0986 estimate D2E/DX2 ! ! R7 R(2,15) 1.0986 estimate D2E/DX2 ! ! R8 R(3,4) 1.3326 estimate D2E/DX2 ! ! R9 R(3,13) 1.0873 estimate D2E/DX2 ! ! R10 R(4,5) 1.509 estimate D2E/DX2 ! ! R11 R(4,12) 1.0873 estimate D2E/DX2 ! ! R12 R(5,6) 1.5312 estimate D2E/DX2 ! ! R13 R(5,10) 1.0986 estimate D2E/DX2 ! ! R14 R(5,11) 1.0986 estimate D2E/DX2 ! ! R15 R(6,7) 1.0923 estimate D2E/DX2 ! ! R16 R(6,8) 1.0935 estimate D2E/DX2 ! ! R17 R(6,9) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.2865 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.0536 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.1602 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.7976 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.7415 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.6318 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2945 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.3857 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.548 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.5911 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4643 estimate D2E/DX2 ! ! A12 A(14,2,15) 105.2443 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.2672 estimate D2E/DX2 ! ! A14 A(2,3,13) 116.436 estimate D2E/DX2 ! ! A15 A(4,3,13) 118.296 estimate D2E/DX2 ! ! A16 A(3,4,5) 125.2672 estimate D2E/DX2 ! ! A17 A(3,4,12) 118.296 estimate D2E/DX2 ! ! A18 A(5,4,12) 116.436 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.2945 estimate D2E/DX2 ! ! A20 A(4,5,10) 109.4643 estimate D2E/DX2 ! ! A21 A(4,5,11) 109.5911 estimate D2E/DX2 ! ! A22 A(6,5,10) 109.548 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.3857 estimate D2E/DX2 ! ! A24 A(10,5,11) 105.2443 estimate D2E/DX2 ! ! A25 A(5,6,7) 111.2865 estimate D2E/DX2 ! ! A26 A(5,6,8) 111.0536 estimate D2E/DX2 ! ! A27 A(5,6,9) 111.1602 estimate D2E/DX2 ! ! A28 A(7,6,8) 107.7976 estimate D2E/DX2 ! ! A29 A(7,6,9) 107.7415 estimate D2E/DX2 ! ! A30 A(8,6,9) 107.6318 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.9967 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -57.4214 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 57.4588 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -59.9057 estimate D2E/DX2 ! ! D5 D(17,1,2,14) 62.6762 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 177.5565 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 59.8982 estimate D2E/DX2 ! ! D8 D(18,1,2,14) -177.5199 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -62.6396 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.8713 estimate D2E/DX2 ! ! D11 D(1,2,3,13) 4.4588 estimate D2E/DX2 ! ! D12 D(14,2,3,4) 61.6608 estimate D2E/DX2 ! ! D13 D(14,2,3,13) -118.0091 estimate D2E/DX2 ! ! D14 D(15,2,3,4) -53.287 estimate D2E/DX2 ! ! D15 D(15,2,3,13) 127.0431 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 0.1969 estimate D2E/DX2 ! ! D17 D(2,3,4,12) 179.8612 estimate D2E/DX2 ! ! D18 D(13,3,4,5) 179.8612 estimate D2E/DX2 ! ! D19 D(13,3,4,12) -0.4745 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -175.8713 estimate D2E/DX2 ! ! D21 D(3,4,5,10) -53.287 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 61.6608 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 4.4588 estimate D2E/DX2 ! ! D24 D(12,4,5,10) 127.0431 estimate D2E/DX2 ! ! D25 D(12,4,5,11) -118.0091 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.9967 estimate D2E/DX2 ! ! D27 D(4,5,6,8) -59.9057 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 59.8982 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 57.4588 estimate D2E/DX2 ! ! D30 D(10,5,6,8) 177.5565 estimate D2E/DX2 ! ! D31 D(10,5,6,9) -62.6396 estimate D2E/DX2 ! ! D32 D(11,5,6,7) -57.4214 estimate D2E/DX2 ! ! D33 D(11,5,6,8) 62.6762 estimate D2E/DX2 ! ! D34 D(11,5,6,9) -177.5199 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= 91 maximum allowed number of steps= 108. 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 1.531195 3 6 0 1.386036 0.000000 2.127958 4 6 0 1.663598 -0.078336 3.428992 5 6 0 0.640649 -0.184995 4.533266 6 6 0 1.257239 -0.157695 5.934561 7 1 0 0.489274 -0.236702 6.707323 8 1 0 1.956503 -0.986991 6.072262 9 1 0 1.808931 0.773681 6.105967 10 1 0 -0.088743 0.630835 4.436650 11 1 0 0.059105 -1.108640 4.408707 12 1 0 2.707017 -0.071148 3.734752 13 1 0 2.214509 0.075691 1.427839 14 1 0 -0.558039 0.873189 1.895833 15 1 0 -0.556832 -0.872778 1.898784 16 1 0 -1.017803 -0.000059 -0.396548 17 1 0 0.511689 0.882911 -0.392818 18 1 0 0.512621 -0.884253 -0.395629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531195 0.000000 3 C 2.539548 1.509047 0.000000 4 C 3.812044 2.524941 1.332616 0.000000 5 C 4.582046 3.075237 2.524941 1.509047 0.000000 6 C 6.068322 4.582046 3.812044 2.539548 1.531195 7 H 6.729309 5.204586 4.672343 3.485910 2.179934 8 H 6.455573 5.042157 4.105742 2.810396 2.177885 9 H 6.415111 4.979895 4.074552 2.813050 2.181131 10 H 4.482153 2.974475 2.811224 2.142195 1.098601 11 H 4.546348 3.084259 2.862105 2.143774 1.098557 12 H 4.613174 3.491227 2.081307 1.087320 2.218211 13 H 2.636001 2.218211 1.087320 2.081307 3.491227 14 H 2.160567 1.098557 2.143774 2.862105 3.084259 15 H 2.162680 1.098601 2.142195 2.811224 2.974475 16 H 1.092324 2.179934 3.485910 4.672343 5.204586 17 H 1.093464 2.177885 2.810396 4.105742 5.042157 18 H 1.095996 2.181131 2.813050 4.074552 4.979895 6 7 8 9 10 6 C 0.000000 7 H 1.092324 0.000000 8 H 1.093464 1.766068 0.000000 9 H 1.095996 1.767483 1.767167 0.000000 10 H 2.162680 2.498535 3.078249 2.531440 0.000000 11 H 2.160567 2.495787 2.526328 3.079889 1.745970 12 H 2.636001 3.712407 2.620303 2.672630 2.966768 13 H 4.613174 5.563000 4.771428 4.747269 3.829634 14 H 4.546348 5.047688 5.217830 4.830908 2.595135 15 H 4.482153 4.961953 4.873174 5.099809 2.986758 16 H 6.729309 7.265828 7.187909 7.132446 4.961953 17 H 6.455573 7.187909 6.883406 6.627893 4.873174 18 H 6.415111 7.132446 6.627893 6.833734 5.099809 11 12 13 14 15 11 H 0.000000 12 H 2.922677 0.000000 13 H 3.864451 2.363467 0.000000 14 H 3.259302 3.864451 2.922677 0.000000 15 H 2.595135 3.829634 2.966768 1.745970 0.000000 16 H 5.047688 5.563000 3.712407 2.495787 2.498535 17 H 5.217830 4.771428 2.620303 2.526328 3.078249 18 H 4.830908 4.747269 2.672630 3.079889 2.531440 16 17 18 16 H 0.000000 17 H 1.766068 0.000000 18 H 1.767483 1.767167 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.017950 3.034108 -0.160887 2 6 0 -0.043538 1.537002 -0.476245 3 6 0 -0.017950 0.666066 0.755842 4 6 0 0.017950 -0.666066 0.755842 5 6 0 0.043538 -1.537002 -0.476245 6 6 0 -0.017950 -3.034108 -0.160887 7 1 0 0.002455 -3.632913 -1.074226 8 1 0 0.829616 -3.340218 0.458461 9 1 0 -0.935139 -3.286411 0.383461 10 1 0 -0.793308 -1.265244 -1.134090 11 1 0 0.950058 -1.324066 -1.059090 12 1 0 0.035798 -1.181191 1.713230 13 1 0 -0.035798 1.181191 1.713230 14 1 0 -0.950058 1.324066 -1.059090 15 1 0 0.793308 1.265244 -1.134090 16 1 0 -0.002455 3.632913 -1.074226 17 1 0 -0.829616 3.340218 0.458461 18 1 0 0.935139 3.286411 0.383461 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6762860 1.3476075 1.2562658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.6861473321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 3.93D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.923473263 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17015 -10.17013 -10.16237 -10.16149 -10.15983 Alpha occ. eigenvalues -- -10.15982 -0.81149 -0.76986 -0.71710 -0.63320 Alpha occ. eigenvalues -- -0.61125 -0.53216 -0.46497 -0.45430 -0.44211 Alpha occ. eigenvalues -- -0.43943 -0.39771 -0.36849 -0.36332 -0.36326 Alpha occ. eigenvalues -- -0.34927 -0.34639 -0.32350 -0.24394 Alpha virt. eigenvalues -- 0.00448 0.00676 0.01661 0.02072 0.03562 Alpha virt. eigenvalues -- 0.03725 0.04576 0.05628 0.06389 0.06538 Alpha virt. eigenvalues -- 0.07792 0.07844 0.09258 0.09686 0.09698 Alpha virt. eigenvalues -- 0.11144 0.11764 0.14279 0.14329 0.15009 Alpha virt. eigenvalues -- 0.15135 0.15640 0.18415 0.18557 0.19410 Alpha virt. eigenvalues -- 0.19880 0.20312 0.20374 0.21185 0.23532 Alpha virt. eigenvalues -- 0.23699 0.24284 0.24561 0.24879 0.25320 Alpha virt. eigenvalues -- 0.25631 0.26337 0.26532 0.29053 0.31953 Alpha virt. eigenvalues -- 0.34576 0.38294 0.39708 0.40219 0.40548 Alpha virt. eigenvalues -- 0.44760 0.45591 0.46081 0.49580 0.50475 Alpha virt. eigenvalues -- 0.52496 0.53043 0.53147 0.54248 0.54815 Alpha virt. eigenvalues -- 0.56216 0.56730 0.59948 0.60100 0.60475 Alpha virt. eigenvalues -- 0.61111 0.62822 0.63180 0.64523 0.65539 Alpha virt. eigenvalues -- 0.66522 0.67864 0.68767 0.70200 0.71257 Alpha virt. eigenvalues -- 0.72353 0.73488 0.73966 0.74362 0.77095 Alpha virt. eigenvalues -- 0.81599 0.86673 0.87070 0.87981 0.90149 Alpha virt. eigenvalues -- 0.91106 0.93566 0.93651 0.95194 0.95691 Alpha virt. eigenvalues -- 1.02863 1.03682 1.05914 1.07365 1.10447 Alpha virt. eigenvalues -- 1.13811 1.16426 1.18917 1.22628 1.22898 Alpha virt. eigenvalues -- 1.24221 1.25774 1.26937 1.28386 1.33568 Alpha virt. eigenvalues -- 1.34268 1.36864 1.37787 1.41689 1.46430 Alpha virt. eigenvalues -- 1.46984 1.50707 1.51843 1.55663 1.62892 Alpha virt. eigenvalues -- 1.65557 1.71168 1.73018 1.73748 1.78075 Alpha virt. eigenvalues -- 1.79866 1.85369 1.85589 1.91040 1.95591 Alpha virt. eigenvalues -- 1.96690 2.02285 2.06638 2.12667 2.16331 Alpha virt. eigenvalues -- 2.16933 2.17317 2.21597 2.25472 2.27477 Alpha virt. eigenvalues -- 2.29861 2.31337 2.32479 2.33975 2.34892 Alpha virt. eigenvalues -- 2.35869 2.36490 2.38993 2.43263 2.44351 Alpha virt. eigenvalues -- 2.44950 2.49570 2.54855 2.59890 2.62105 Alpha virt. eigenvalues -- 2.65078 2.68497 2.68545 2.75648 2.76906 Alpha virt. eigenvalues -- 2.76967 2.79277 2.84162 2.86837 2.88097 Alpha virt. eigenvalues -- 2.90346 2.91114 2.97815 2.99467 3.11556 Alpha virt. eigenvalues -- 3.12117 3.15789 3.22440 3.23284 3.25224 Alpha virt. eigenvalues -- 3.26747 3.30202 3.32156 3.36879 3.38247 Alpha virt. eigenvalues -- 3.39500 3.40381 3.41672 3.42332 3.45159 Alpha virt. eigenvalues -- 3.46953 3.50982 3.52714 3.53283 3.55330 Alpha virt. eigenvalues -- 3.57243 3.58268 3.62202 3.64925 3.68456 Alpha virt. eigenvalues -- 3.71089 3.72151 3.73253 3.77141 3.85904 Alpha virt. eigenvalues -- 3.91086 3.91103 3.97406 4.19866 4.21771 Alpha virt. eigenvalues -- 4.22877 4.23177 4.24887 4.25806 4.37906 Alpha virt. eigenvalues -- 4.40197 4.54790 4.58848 4.93888 23.76271 Alpha virt. eigenvalues -- 23.90121 23.95087 24.02078 24.07193 24.28131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326769 0.195266 -0.053066 -0.005918 -0.026778 -0.012534 2 C 0.195266 5.083772 0.338879 -0.068128 -0.121222 -0.026778 3 C -0.053066 0.338879 4.995824 0.533614 -0.068128 -0.005918 4 C -0.005918 -0.068128 0.533614 4.995824 0.338879 -0.053066 5 C -0.026778 -0.121222 -0.068128 0.338879 5.083772 0.195266 6 C -0.012534 -0.026778 -0.005918 -0.053066 0.195266 5.326769 7 H 0.000091 0.001094 -0.001981 0.021474 -0.029016 0.386815 8 H 0.000117 -0.000228 0.009538 -0.019779 -0.049140 0.428369 9 H 0.000073 0.001282 -0.003477 -0.005916 -0.050800 0.428939 10 H 0.003575 0.003328 0.012225 -0.084480 0.431968 -0.042173 11 H -0.003940 -0.004608 -0.024301 -0.052468 0.413297 -0.005402 12 H -0.001151 0.014522 0.009790 0.371775 -0.071666 -0.001987 13 H -0.001987 -0.071666 0.371775 0.009790 0.014522 -0.001151 14 H -0.005402 0.413297 -0.052468 -0.024301 -0.004608 -0.003940 15 H -0.042173 0.431968 -0.084480 0.012225 0.003328 0.003575 16 H 0.386815 -0.029016 0.021474 -0.001981 0.001094 0.000091 17 H 0.428369 -0.049140 -0.019779 0.009538 -0.000228 0.000117 18 H 0.428939 -0.050800 -0.005916 -0.003477 0.001282 0.000073 7 8 9 10 11 12 1 C 0.000091 0.000117 0.000073 0.003575 -0.003940 -0.001151 2 C 0.001094 -0.000228 0.001282 0.003328 -0.004608 0.014522 3 C -0.001981 0.009538 -0.003477 0.012225 -0.024301 0.009790 4 C 0.021474 -0.019779 -0.005916 -0.084480 -0.052468 0.371775 5 C -0.029016 -0.049140 -0.050800 0.431968 0.413297 -0.071666 6 C 0.386815 0.428369 0.428939 -0.042173 -0.005402 -0.001987 7 H 0.575217 -0.029065 -0.029008 -0.005230 -0.004895 -0.000297 8 H -0.029065 0.574379 -0.035971 0.008230 -0.008237 0.002647 9 H -0.029008 -0.035971 0.572790 -0.007820 0.008276 0.001870 10 H -0.005230 0.008230 -0.007820 0.612069 -0.048867 0.005111 11 H -0.004895 -0.008237 0.008276 -0.048867 0.607996 0.004274 12 H -0.000297 0.002647 0.001870 0.005111 0.004274 0.606118 13 H 0.000027 -0.000039 -0.000038 -0.000325 -0.000305 -0.012750 14 H 0.000002 0.000020 -0.000051 0.005906 -0.002560 -0.000305 15 H 0.000015 -0.000045 0.000021 -0.003920 0.005906 -0.000325 16 H 0.000000 0.000000 -0.000000 0.000015 0.000002 0.000027 17 H 0.000000 -0.000000 0.000000 -0.000045 0.000020 -0.000039 18 H -0.000000 0.000000 -0.000000 0.000021 -0.000051 -0.000038 13 14 15 16 17 18 1 C -0.001987 -0.005402 -0.042173 0.386815 0.428369 0.428939 2 C -0.071666 0.413297 0.431968 -0.029016 -0.049140 -0.050800 3 C 0.371775 -0.052468 -0.084480 0.021474 -0.019779 -0.005916 4 C 0.009790 -0.024301 0.012225 -0.001981 0.009538 -0.003477 5 C 0.014522 -0.004608 0.003328 0.001094 -0.000228 0.001282 6 C -0.001151 -0.003940 0.003575 0.000091 0.000117 0.000073 7 H 0.000027 0.000002 0.000015 0.000000 0.000000 -0.000000 8 H -0.000039 0.000020 -0.000045 0.000000 -0.000000 0.000000 9 H -0.000038 -0.000051 0.000021 -0.000000 0.000000 -0.000000 10 H -0.000325 0.005906 -0.003920 0.000015 -0.000045 0.000021 11 H -0.000305 -0.002560 0.005906 0.000002 0.000020 -0.000051 12 H -0.012750 -0.000305 -0.000325 0.000027 -0.000039 -0.000038 13 H 0.606118 0.004274 0.005111 -0.000297 0.002647 0.001870 14 H 0.004274 0.607996 -0.048867 -0.004895 -0.008237 0.008276 15 H 0.005111 -0.048867 0.612069 -0.005230 0.008230 -0.007820 16 H -0.000297 -0.004895 -0.005230 0.575217 -0.029065 -0.029008 17 H 0.002647 -0.008237 0.008230 -0.029065 0.574379 -0.035971 18 H 0.001870 0.008276 -0.007820 -0.029008 -0.035971 0.572790 Mulliken charges: 1 1 C -0.617062 2 C -0.061822 3 C 0.026394 4 C 0.026394 5 C -0.061822 6 C -0.617062 7 H 0.114758 8 H 0.119205 9 H 0.119829 10 H 0.110412 11 H 0.115862 12 H 0.072424 13 H 0.072424 14 H 0.115862 15 H 0.110412 16 H 0.114758 17 H 0.119205 18 H 0.119829 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.263270 2 C 0.164452 3 C 0.098818 4 C 0.098818 5 C 0.164452 6 C -0.263270 Electronic spatial extent (au): = 996.6278 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4228 Tot= 0.4228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5679 YY= -40.0045 ZZ= -40.0155 XY= -0.1570 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0386 YY= 0.5248 ZZ= 0.5138 XY= -0.1570 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4769 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1677 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5826 XYZ= -0.1121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.0170 YYYY= -1210.0958 ZZZZ= -159.9600 XXXY= 0.8072 XXXZ= -0.0000 YYYX= -0.6093 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -207.3579 XXZZ= -41.2163 YYZZ= -217.2160 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.2972 N-N= 2.286861473321D+02 E-N=-1.003113397116D+03 KE= 2.347128516431D+02 Symmetry A KE= 1.176317629454D+02 Symmetry B KE= 1.170810886977D+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 0.000447880 -0.001257251 -0.000040784 2 6 -0.000522912 -0.000726933 0.000154615 3 6 -0.000131634 0.000561688 0.000547065 4 6 -0.000292734 -0.000580477 -0.000457662 5 6 -0.000600372 0.000677199 0.000082032 6 6 0.000318229 0.001291171 -0.000120615 7 1 0.000168865 -0.000025700 -0.000064622 8 1 -0.000105004 0.000143099 0.000008877 9 1 -0.000901454 -0.001486003 -0.000405989 10 1 0.000774491 -0.000969679 0.000328933 11 1 0.000546254 0.000612190 0.000086449 12 1 -0.000022470 0.000107629 -0.000047904 13 1 0.000007919 -0.000108273 0.000050970 14 1 0.000514863 -0.000565208 -0.000309999 15 1 0.000491365 0.001025725 -0.000595615 16 1 0.000177754 0.000041047 -0.000008402 17 1 -0.000087166 -0.000151608 0.000031608 18 1 -0.000783875 0.001411384 0.000761044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486003 RMS 0.000572025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780000 RMS 0.000403281 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00353 0.00646 0.00646 0.01599 Eigenvalues --- 0.01599 0.02980 0.03965 0.03965 0.05374 Eigenvalues --- 0.05374 0.05470 0.05470 0.05499 0.05499 Eigenvalues --- 0.09525 0.09525 0.12952 0.12952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21901 0.21901 0.22000 Eigenvalues --- 0.22000 0.29313 0.29313 0.31446 0.31446 Eigenvalues --- 0.33837 0.33837 0.33842 0.33842 0.34129 Eigenvalues --- 0.34129 0.34415 0.34415 0.34545 0.34545 Eigenvalues --- 0.35124 0.35124 0.58892 RFO step: Lambda=-4.58083195D-05 EMin= 3.53300034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449739 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 2.72D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89354 -0.00074 0.00000 -0.00254 -0.00254 2.89100 R2 2.06419 -0.00016 0.00000 -0.00047 -0.00047 2.06372 R3 2.06635 -0.00017 0.00000 -0.00051 -0.00051 2.06584 R4 2.07113 -0.00178 0.00000 -0.00521 -0.00521 2.06592 R5 2.85169 -0.00022 0.00000 -0.00069 -0.00069 2.85100 R6 2.07597 -0.00081 0.00000 -0.00240 -0.00240 2.07357 R7 2.07606 -0.00126 0.00000 -0.00373 -0.00373 2.07232 R8 2.51828 -0.00059 0.00000 -0.00100 -0.00100 2.51728 R9 2.05474 -0.00003 0.00000 -0.00010 -0.00010 2.05464 R10 2.85169 -0.00022 0.00000 -0.00069 -0.00069 2.85100 R11 2.05474 -0.00003 0.00000 -0.00010 -0.00010 2.05464 R12 2.89354 -0.00074 0.00000 -0.00254 -0.00254 2.89100 R13 2.07606 -0.00126 0.00000 -0.00373 -0.00373 2.07232 R14 2.07597 -0.00081 0.00000 -0.00240 -0.00240 2.07357 R15 2.06419 -0.00016 0.00000 -0.00047 -0.00047 2.06372 R16 2.06635 -0.00017 0.00000 -0.00051 -0.00051 2.06584 R17 2.07113 -0.00178 0.00000 -0.00521 -0.00521 2.06592 A1 1.94232 0.00014 0.00000 0.00105 0.00105 1.94337 A2 1.93825 0.00005 0.00000 0.00029 0.00029 1.93854 A3 1.94011 -0.00021 0.00000 -0.00148 -0.00148 1.93864 A4 1.88142 -0.00007 0.00000 -0.00018 -0.00018 1.88124 A5 1.88044 0.00005 0.00000 0.00040 0.00040 1.88084 A6 1.87853 0.00004 0.00000 -0.00008 -0.00008 1.87845 A7 1.97736 0.00022 0.00000 0.00102 0.00102 1.97838 A8 1.90914 -0.00004 0.00000 -0.00081 -0.00081 1.90832 A9 1.91197 -0.00025 0.00000 -0.00134 -0.00134 1.91063 A10 1.91272 -0.00016 0.00000 -0.00141 -0.00141 1.91131 A11 1.91051 0.00014 0.00000 0.00218 0.00218 1.91269 A12 1.83686 0.00007 0.00000 0.00031 0.00031 1.83717 A13 2.18633 0.00009 0.00000 0.00043 0.00043 2.18676 A14 2.03219 0.00000 0.00000 0.00010 0.00009 2.03228 A15 2.06466 -0.00010 0.00000 -0.00051 -0.00051 2.06414 A16 2.18633 0.00009 0.00000 0.00043 0.00043 2.18676 A17 2.06466 -0.00010 0.00000 -0.00051 -0.00051 2.06414 A18 2.03219 0.00000 0.00000 0.00010 0.00009 2.03228 A19 1.97736 0.00022 0.00000 0.00102 0.00102 1.97838 A20 1.91051 0.00014 0.00000 0.00218 0.00218 1.91269 A21 1.91272 -0.00016 0.00000 -0.00141 -0.00141 1.91131 A22 1.91197 -0.00025 0.00000 -0.00134 -0.00134 1.91063 A23 1.90914 -0.00004 0.00000 -0.00081 -0.00081 1.90832 A24 1.83686 0.00007 0.00000 0.00031 0.00031 1.83717 A25 1.94232 0.00014 0.00000 0.00105 0.00105 1.94337 A26 1.93825 0.00005 0.00000 0.00029 0.00029 1.93854 A27 1.94011 -0.00021 0.00000 -0.00148 -0.00148 1.93864 A28 1.88142 -0.00007 0.00000 -0.00018 -0.00018 1.88124 A29 1.88044 0.00005 0.00000 0.00040 0.00040 1.88084 A30 1.87853 0.00004 0.00000 -0.00008 -0.00008 1.87845 D1 3.14153 0.00008 0.00000 0.00197 0.00197 -3.13968 D2 -1.00219 -0.00001 0.00000 0.00025 0.00025 -1.00194 D3 1.00285 -0.00008 0.00000 -0.00057 -0.00057 1.00228 D4 -1.04555 0.00011 0.00000 0.00264 0.00264 -1.04291 D5 1.09391 0.00003 0.00000 0.00093 0.00093 1.09484 D6 3.09895 -0.00005 0.00000 0.00011 0.00011 3.09905 D7 1.04542 0.00006 0.00000 0.00175 0.00175 1.04717 D8 -3.09831 -0.00002 0.00000 0.00004 0.00004 -3.09827 D9 -1.09327 -0.00010 0.00000 -0.00079 -0.00079 -1.09405 D10 -3.06953 0.00008 0.00000 0.00657 0.00657 -3.06296 D11 0.07782 0.00001 0.00000 0.00188 0.00188 0.07970 D12 1.07618 0.00010 0.00000 0.00796 0.00796 1.08414 D13 -2.05965 0.00002 0.00000 0.00326 0.00326 -2.05639 D14 -0.93003 0.00003 0.00000 0.00716 0.00716 -0.92287 D15 2.21732 -0.00005 0.00000 0.00247 0.00247 2.21979 D16 0.00344 -0.00003 0.00000 -0.00317 -0.00317 0.00027 D17 3.13917 0.00005 0.00000 0.00161 0.00161 3.14078 D18 3.13917 0.00005 0.00000 0.00161 0.00161 3.14078 D19 -0.00828 0.00012 0.00000 0.00638 0.00638 -0.00190 D20 -3.06953 0.00008 0.00000 0.00657 0.00657 -3.06296 D21 -0.93003 0.00003 0.00000 0.00716 0.00716 -0.92287 D22 1.07618 0.00010 0.00000 0.00796 0.00796 1.08414 D23 0.07782 0.00001 0.00000 0.00188 0.00188 0.07970 D24 2.21732 -0.00005 0.00000 0.00247 0.00247 2.21979 D25 -2.05965 0.00002 0.00000 0.00326 0.00326 -2.05639 D26 3.14153 0.00008 0.00000 0.00197 0.00197 -3.13968 D27 -1.04555 0.00011 0.00000 0.00264 0.00264 -1.04291 D28 1.04542 0.00006 0.00000 0.00175 0.00175 1.04717 D29 1.00285 -0.00008 0.00000 -0.00057 -0.00057 1.00228 D30 3.09895 -0.00005 0.00000 0.00011 0.00011 3.09905 D31 -1.09327 -0.00010 0.00000 -0.00079 -0.00079 -1.09405 D32 -1.00219 -0.00001 0.00000 0.00025 0.00025 -1.00194 D33 1.09391 0.00003 0.00000 0.00093 0.00093 1.09484 D34 -3.09831 -0.00002 0.00000 0.00004 0.00004 -3.09827 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.014494 0.001800 NO RMS Displacement 0.004497 0.001200 NO Predicted change in Energy=-2.291721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000452 -0.000878 0.001367 2 6 0 0.000529 0.003019 1.531214 3 6 0 1.386002 0.002120 2.128367 4 6 0 1.663582 -0.080459 3.428594 5 6 0 0.641378 -0.187958 4.532981 6 6 0 1.256202 -0.156883 5.933508 7 1 0 0.488973 -0.238607 6.706365 8 1 0 1.959412 -0.982276 6.072427 9 1 0 1.802064 0.775104 6.102627 10 1 0 -0.090359 0.623165 4.436914 11 1 0 0.064686 -1.113309 4.409751 12 1 0 2.707071 -0.071838 3.733895 13 1 0 2.214845 0.076399 1.428614 14 1 0 -0.553768 0.878294 1.892714 15 1 0 -0.559060 -0.865279 1.899330 16 1 0 -1.017853 0.001830 -0.395516 17 1 0 0.514673 0.878457 -0.394224 18 1 0 0.507827 -0.886192 -0.389832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529853 0.000000 3 C 2.538975 1.508684 0.000000 4 C 3.810673 2.524433 1.332089 0.000000 5 C 4.580663 3.075347 2.524433 1.508684 0.000000 6 C 6.065790 4.580663 3.810673 2.538975 1.529853 7 H 6.727039 5.203762 4.671261 3.485470 2.179310 8 H 6.454609 5.042880 4.105295 2.809029 2.176706 9 H 6.409102 4.973877 4.070056 2.810982 2.176802 10 H 4.480133 2.972530 2.809756 2.141987 1.096626 11 H 4.547043 3.088086 2.862652 2.141476 1.097285 12 H 4.611668 3.490383 2.080484 1.087268 2.217906 13 H 2.636389 2.217906 1.087268 2.080484 3.490383 14 H 2.157845 1.097285 2.141476 2.862652 3.088086 15 H 2.159049 1.096626 2.141987 2.809756 2.972530 16 H 1.092075 2.179310 3.485470 4.671261 5.203762 17 H 1.093196 2.176706 2.809029 4.105295 5.042880 18 H 1.093236 2.176802 2.810982 4.070056 4.973877 6 7 8 9 10 6 C 0.000000 7 H 1.092075 0.000000 8 H 1.093196 1.765535 0.000000 9 H 1.093236 1.765309 1.764669 0.000000 10 H 2.159049 2.495733 3.074720 2.525658 0.000000 11 H 2.157845 2.493904 2.524213 3.074152 1.743593 12 H 2.636389 3.712593 2.618515 2.673433 2.966965 13 H 4.611668 5.561701 4.769804 4.743941 3.829202 14 H 4.547043 5.050348 5.219942 4.825345 2.598614 15 H 4.480133 4.959706 4.875565 5.092492 2.979007 16 H 6.727039 7.263955 7.187966 7.125710 4.959706 17 H 6.454609 7.187966 6.882381 6.623981 4.875565 18 H 6.409102 7.125710 6.623981 6.825466 5.092492 11 12 13 14 15 11 H 0.000000 12 H 2.919528 0.000000 13 H 3.863388 2.361901 0.000000 14 H 3.268706 3.863388 2.919528 0.000000 15 H 2.598614 3.829202 2.966965 1.743593 0.000000 16 H 5.050348 5.561701 3.712593 2.493904 2.495733 17 H 5.219942 4.769804 2.618515 2.524213 3.074720 18 H 4.825345 4.743941 2.673433 3.074152 2.525658 16 17 18 16 H 0.000000 17 H 1.765535 0.000000 18 H 1.765309 1.764669 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.019846 3.032830 -0.161619 2 6 0 -0.045982 1.536986 -0.475572 3 6 0 -0.019846 0.665749 0.755846 4 6 0 0.019846 -0.665749 0.755846 5 6 0 0.045982 -1.536986 -0.475572 6 6 0 -0.019846 -3.032830 -0.161619 7 1 0 0.003079 -3.631976 -1.074377 8 1 0 0.823805 -3.341128 0.461504 9 1 0 -0.937850 -3.281339 0.377526 10 1 0 -0.786173 -1.265130 -1.136027 11 1 0 0.954401 -1.326736 -1.054022 12 1 0 0.036099 -1.180399 1.713459 13 1 0 -0.036099 1.180399 1.713459 14 1 0 -0.954401 1.326736 -1.054022 15 1 0 0.786173 1.265130 -1.136027 16 1 0 -0.003079 3.631976 -1.074377 17 1 0 -0.823805 3.341128 0.461504 18 1 0 0.937850 3.281339 0.377526 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6857853 1.3485515 1.2571397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.8056359517 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 3.97D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.923497239 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0051 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 0.000093709 -0.000160167 -0.000018042 2 6 -0.000119480 -0.000062208 0.000041913 3 6 -0.000042782 0.000025717 0.000016596 4 6 -0.000043499 -0.000029537 0.000001581 5 6 -0.000131038 0.000051116 0.000010865 6 6 0.000079119 0.000167819 -0.000018368 7 1 -0.000002527 -0.000043109 -0.000001586 8 1 0.000004139 -0.000032649 0.000055774 9 1 0.000000141 -0.000030769 0.000020008 10 1 0.000044863 -0.000066497 -0.000015921 11 1 0.000029350 -0.000048648 -0.000037387 12 1 0.000025431 -0.000047738 -0.000003402 13 1 0.000020508 0.000049772 -0.000006276 14 1 0.000037689 0.000051617 0.000023264 15 1 0.000041673 0.000070329 -0.000002310 16 1 -0.000005313 0.000042762 0.000003238 17 1 -0.000021450 0.000031883 -0.000052127 18 1 -0.000010532 0.000030309 -0.000017819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167819 RMS 0.000054122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084864 RMS 0.000033391 Search for a local minimum. Step number 2 out of a maximum of 91 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 DE= -2.40D-05 DEPred=-2.29D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2367D-02 Trust test= 1.05D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00353 0.00353 0.00588 0.00646 0.01598 Eigenvalues --- 0.01616 0.02965 0.03961 0.03967 0.05376 Eigenvalues --- 0.05380 0.05465 0.05468 0.05504 0.05534 Eigenvalues --- 0.09530 0.09610 0.12825 0.12957 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16132 0.21885 0.21903 0.21988 Eigenvalues --- 0.22000 0.29313 0.29764 0.31446 0.31448 Eigenvalues --- 0.33255 0.33837 0.33842 0.33935 0.34129 Eigenvalues --- 0.34305 0.34415 0.34539 0.34545 0.34995 Eigenvalues --- 0.35124 0.35480 0.58984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.21067850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63533 -0.63533 Iteration 1 RMS(Cart)= 0.00469737 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 9.23D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89100 0.00008 -0.00161 0.00174 0.00013 2.89113 R2 2.06372 0.00000 -0.00030 0.00028 -0.00002 2.06370 R3 2.06584 0.00003 -0.00032 0.00039 0.00007 2.06591 R4 2.06592 -0.00002 -0.00331 0.00289 -0.00042 2.06549 R5 2.85100 -0.00001 -0.00044 0.00037 -0.00007 2.85093 R6 2.07357 0.00003 -0.00153 0.00146 -0.00007 2.07350 R7 2.07232 -0.00008 -0.00237 0.00188 -0.00049 2.07183 R8 2.51728 0.00002 -0.00063 0.00060 -0.00004 2.51725 R9 2.05464 0.00002 -0.00006 0.00012 0.00006 2.05470 R10 2.85100 -0.00001 -0.00044 0.00037 -0.00007 2.85093 R11 2.05464 0.00002 -0.00006 0.00012 0.00006 2.05470 R12 2.89100 0.00008 -0.00161 0.00174 0.00013 2.89113 R13 2.07232 -0.00008 -0.00237 0.00188 -0.00049 2.07183 R14 2.07357 0.00003 -0.00153 0.00146 -0.00007 2.07350 R15 2.06372 0.00000 -0.00030 0.00028 -0.00002 2.06370 R16 2.06584 0.00003 -0.00032 0.00039 0.00007 2.06591 R17 2.06592 -0.00002 -0.00331 0.00289 -0.00042 2.06549 A1 1.94337 -0.00003 0.00067 -0.00089 -0.00023 1.94314 A2 1.93854 0.00005 0.00019 0.00012 0.00030 1.93885 A3 1.93864 0.00004 -0.00094 0.00127 0.00033 1.93896 A4 1.88124 -0.00004 -0.00011 -0.00044 -0.00055 1.88069 A5 1.88084 0.00000 0.00025 -0.00012 0.00013 1.88098 A6 1.87845 -0.00003 -0.00005 0.00004 -0.00001 1.87843 A7 1.97838 -0.00001 0.00065 -0.00069 -0.00004 1.97835 A8 1.90832 0.00005 -0.00052 0.00091 0.00039 1.90871 A9 1.91063 -0.00001 -0.00085 0.00075 -0.00011 1.91053 A10 1.91131 -0.00004 -0.00090 0.00038 -0.00052 1.91079 A11 1.91269 0.00001 0.00138 -0.00130 0.00008 1.91277 A12 1.83717 0.00001 0.00019 0.00001 0.00021 1.83737 A13 2.18676 0.00005 0.00027 -0.00002 0.00026 2.18701 A14 2.03228 -0.00002 0.00006 -0.00012 -0.00006 2.03222 A15 2.06414 -0.00003 -0.00032 0.00013 -0.00019 2.06395 A16 2.18676 0.00005 0.00027 -0.00002 0.00026 2.18701 A17 2.06414 -0.00003 -0.00032 0.00013 -0.00019 2.06395 A18 2.03228 -0.00002 0.00006 -0.00012 -0.00006 2.03222 A19 1.97838 -0.00001 0.00065 -0.00069 -0.00004 1.97835 A20 1.91269 0.00001 0.00138 -0.00130 0.00008 1.91277 A21 1.91131 -0.00004 -0.00090 0.00038 -0.00052 1.91079 A22 1.91063 -0.00001 -0.00085 0.00075 -0.00011 1.91053 A23 1.90832 0.00005 -0.00052 0.00091 0.00039 1.90871 A24 1.83717 0.00001 0.00019 0.00001 0.00021 1.83737 A25 1.94337 -0.00003 0.00067 -0.00089 -0.00023 1.94314 A26 1.93854 0.00005 0.00019 0.00012 0.00030 1.93885 A27 1.93864 0.00004 -0.00094 0.00127 0.00033 1.93896 A28 1.88124 -0.00004 -0.00011 -0.00044 -0.00055 1.88069 A29 1.88084 0.00000 0.00025 -0.00012 0.00013 1.88098 A30 1.87845 -0.00003 -0.00005 0.00004 -0.00001 1.87843 D1 -3.13968 0.00002 0.00125 -0.00065 0.00060 -3.13908 D2 -1.00194 -0.00000 0.00016 0.00003 0.00019 -1.00175 D3 1.00228 0.00003 -0.00036 0.00096 0.00060 1.00287 D4 -1.04291 -0.00001 0.00168 -0.00172 -0.00004 -1.04295 D5 1.09484 -0.00004 0.00059 -0.00104 -0.00045 1.09438 D6 3.09905 -0.00001 0.00007 -0.00012 -0.00005 3.09901 D7 1.04717 0.00001 0.00111 -0.00075 0.00036 1.04754 D8 -3.09827 -0.00001 0.00002 -0.00007 -0.00005 -3.09832 D9 -1.09405 0.00002 -0.00050 0.00086 0.00036 -1.09369 D10 -3.06296 0.00004 0.00418 0.00192 0.00609 -3.05687 D11 0.07970 0.00005 0.00119 0.00514 0.00633 0.08603 D12 1.08414 0.00002 0.00505 0.00095 0.00600 1.09014 D13 -2.05639 0.00003 0.00207 0.00417 0.00624 -2.05015 D14 -0.92287 0.00003 0.00455 0.00144 0.00599 -0.91688 D15 2.21979 0.00004 0.00157 0.00466 0.00623 2.22602 D16 0.00027 0.00003 -0.00201 0.00305 0.00104 0.00131 D17 3.14078 0.00002 0.00102 -0.00022 0.00080 3.14157 D18 3.14078 0.00002 0.00102 -0.00022 0.00080 3.14157 D19 -0.00190 0.00001 0.00405 -0.00349 0.00056 -0.00135 D20 -3.06296 0.00004 0.00418 0.00192 0.00609 -3.05687 D21 -0.92287 0.00003 0.00455 0.00144 0.00599 -0.91688 D22 1.08414 0.00002 0.00505 0.00095 0.00600 1.09014 D23 0.07970 0.00005 0.00119 0.00514 0.00633 0.08603 D24 2.21979 0.00004 0.00157 0.00466 0.00623 2.22602 D25 -2.05639 0.00003 0.00207 0.00417 0.00624 -2.05015 D26 -3.13968 0.00002 0.00125 -0.00065 0.00060 -3.13908 D27 -1.04291 -0.00001 0.00168 -0.00172 -0.00004 -1.04295 D28 1.04717 0.00001 0.00111 -0.00075 0.00036 1.04754 D29 1.00228 0.00003 -0.00036 0.00096 0.00060 1.00287 D30 3.09905 -0.00001 0.00007 -0.00012 -0.00005 3.09901 D31 -1.09405 0.00002 -0.00050 0.00086 0.00036 -1.09369 D32 -1.00194 -0.00000 0.00016 0.00003 0.00019 -1.00175 D33 1.09484 -0.00004 0.00059 -0.00104 -0.00045 1.09438 D34 -3.09827 -0.00001 0.00002 -0.00007 -0.00005 -3.09832 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014921 0.001800 NO RMS Displacement 0.004698 0.001200 NO Predicted change in Energy=-1.605513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000407 -0.001805 0.001338 2 6 0 0.000371 0.007285 1.531234 3 6 0 1.385738 0.003674 2.128534 4 6 0 1.663405 -0.082031 3.428520 5 6 0 0.641588 -0.192222 4.532950 6 6 0 1.256176 -0.155955 5.933532 7 1 0 0.489147 -0.240419 6.706279 8 1 0 1.963136 -0.977880 6.074262 9 1 0 1.797487 0.778625 6.101511 10 1 0 -0.093593 0.615269 4.435560 11 1 0 0.069341 -1.120419 4.410738 12 1 0 2.707012 -0.074337 3.733560 13 1 0 2.214715 0.078889 1.428989 14 1 0 -0.550524 0.885754 1.890063 15 1 0 -0.562130 -0.857662 1.902012 16 1 0 -1.017813 0.003652 -0.395475 17 1 0 0.517700 0.874361 -0.397481 18 1 0 0.504404 -0.890068 -0.387031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529923 0.000000 3 C 2.538974 1.508649 0.000000 4 C 3.810549 2.524550 1.332069 0.000000 5 C 4.580821 3.075917 2.524550 1.508649 0.000000 6 C 6.065780 4.580821 3.810549 2.538974 1.529923 7 H 6.727022 5.203975 4.671103 3.485351 2.179201 8 H 6.456673 5.045998 4.106776 2.809330 2.177014 9 H 6.407308 4.971119 4.068739 2.811332 2.176931 10 H 4.477921 2.968768 2.807995 2.141821 1.096365 11 H 4.549611 3.093221 2.864426 2.141038 1.097247 12 H 4.611383 3.490388 2.080375 1.087301 2.217859 13 H 2.636563 2.217859 1.087301 2.080375 3.490388 14 H 2.158164 1.097247 2.141038 2.864426 3.093221 15 H 2.158839 1.096365 2.141821 2.807995 2.968768 16 H 1.092065 2.179201 3.485351 4.671103 5.203975 17 H 1.093233 2.177014 2.809330 4.106776 5.045998 18 H 1.093012 2.176931 2.811332 4.068739 4.971119 6 7 8 9 10 6 C 0.000000 7 H 1.092065 0.000000 8 H 1.093233 1.765202 0.000000 9 H 1.093012 1.765205 1.764510 0.000000 10 H 2.158839 2.495587 3.074671 2.525522 0.000000 11 H 2.158164 2.494022 2.524696 3.074341 1.743495 12 H 2.636563 3.712622 2.616988 2.676186 2.968458 13 H 4.611383 5.561414 4.770599 4.743013 3.828244 14 H 4.549611 5.054218 5.224858 4.822958 2.600288 15 H 4.477921 4.956526 4.878431 5.087339 2.967813 16 H 6.727022 7.263980 7.190755 7.123013 4.956526 17 H 6.456673 7.190755 6.885023 6.624494 4.878431 18 H 6.407308 7.123013 6.624494 6.823326 5.087339 11 12 13 14 15 11 H 0.000000 12 H 2.917219 0.000000 13 H 3.864168 2.361542 0.000000 14 H 3.280665 3.864168 2.917219 0.000000 15 H 2.600288 3.828244 2.968458 1.743495 0.000000 16 H 5.054218 5.561414 3.712622 2.494022 2.495587 17 H 5.224858 4.770599 2.616988 2.524696 3.074671 18 H 4.822958 4.743013 2.676186 3.074341 2.525522 16 17 18 16 H 0.000000 17 H 1.765202 0.000000 18 H 1.765205 1.764510 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.021298 3.032815 -0.161570 2 6 0 -0.049983 1.537146 -0.475506 3 6 0 -0.021298 0.665694 0.755660 4 6 0 0.021298 -0.665694 0.755660 5 6 0 0.049983 -1.537146 -0.475506 6 6 0 -0.021298 -3.032815 -0.161570 7 1 0 0.004271 -3.631987 -1.074227 8 1 0 0.818897 -3.343694 0.464997 9 1 0 -0.942051 -3.279022 0.373474 10 1 0 -0.778567 -1.263255 -1.139211 11 1 0 0.961398 -1.329062 -1.049942 12 1 0 0.038402 -1.180146 1.713402 13 1 0 -0.038402 1.180146 1.713402 14 1 0 -0.961398 1.329062 -1.049942 15 1 0 0.778567 1.263255 -1.139211 16 1 0 -0.004271 3.631987 -1.074227 17 1 0 -0.818897 3.343694 0.464997 18 1 0 0.942051 3.279022 0.373474 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6848519 1.3484478 1.2571336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.8049149685 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.02D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000018 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.923500236 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0050 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 -0.000015247 0.000032592 0.000017810 2 6 0.000004781 -0.000031307 -0.000013693 3 6 0.000017492 0.000030199 -0.000012652 4 6 0.000023593 -0.000028380 0.000003996 5 6 0.000007222 0.000031838 0.000011164 6 6 -0.000018310 -0.000034078 -0.000010740 7 1 -0.000018054 -0.000012061 0.000012706 8 1 0.000007299 -0.000018581 0.000007679 9 1 0.000052233 0.000090140 0.000015275 10 1 -0.000057367 0.000024890 -0.000029465 11 1 0.000005491 -0.000078280 0.000022699 12 1 0.000008592 -0.000077758 -0.000004026 13 1 0.000002871 0.000078266 0.000001611 14 1 -0.000010760 0.000078047 -0.000021589 15 1 -0.000038314 -0.000029126 0.000049623 16 1 -0.000022592 0.000010261 -0.000004142 17 1 0.000001988 0.000018992 -0.000009635 18 1 0.000049083 -0.000085654 -0.000036620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090140 RMS 0.000035458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105336 RMS 0.000028776 Search for a local minimum. Step number 3 out of a maximum of 91 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= -3.00D-06 DEPred=-1.61D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4496D-02 Trust test= 1.87D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00353 0.00354 0.00646 0.01598 Eigenvalues --- 0.01608 0.03176 0.03962 0.03975 0.05376 Eigenvalues --- 0.05377 0.05466 0.05482 0.05501 0.05830 Eigenvalues --- 0.09530 0.10073 0.12956 0.13627 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.17676 0.21903 0.21938 0.22000 Eigenvalues --- 0.22016 0.29313 0.30191 0.31446 0.31571 Eigenvalues --- 0.33837 0.33842 0.33918 0.34094 0.34129 Eigenvalues --- 0.34415 0.34498 0.34545 0.34552 0.35124 Eigenvalues --- 0.35160 0.56928 0.61487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.50525166D-05. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 2.67498 0.00000 -1.67498 Iteration 1 RMS(Cart)= 0.01556523 RMS(Int)= 0.00010025 Iteration 2 RMS(Cart)= 0.00017127 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000170 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89113 0.00003 -0.00403 0.00468 0.00065 2.89179 R2 2.06370 0.00002 -0.00082 0.00062 -0.00020 2.06350 R3 2.06591 0.00002 -0.00073 0.00102 0.00029 2.06620 R4 2.06549 0.00011 -0.00944 0.00701 -0.00243 2.06306 R5 2.85093 0.00004 -0.00126 0.00073 -0.00053 2.85040 R6 2.07350 0.00006 -0.00414 0.00359 -0.00055 2.07295 R7 2.07183 0.00006 -0.00708 0.00444 -0.00264 2.06919 R8 2.51725 0.00004 -0.00173 0.00149 -0.00024 2.51700 R9 2.05470 0.00001 -0.00006 0.00035 0.00029 2.05499 R10 2.85093 0.00004 -0.00126 0.00073 -0.00053 2.85040 R11 2.05470 0.00001 -0.00006 0.00035 0.00029 2.05499 R12 2.89113 0.00003 -0.00403 0.00468 0.00065 2.89179 R13 2.07183 0.00006 -0.00708 0.00444 -0.00264 2.06919 R14 2.07350 0.00006 -0.00414 0.00359 -0.00055 2.07295 R15 2.06370 0.00002 -0.00082 0.00062 -0.00020 2.06350 R16 2.06591 0.00002 -0.00073 0.00102 0.00029 2.06620 R17 2.06549 0.00011 -0.00944 0.00701 -0.00243 2.06306 A1 1.94314 -0.00001 0.00138 -0.00250 -0.00112 1.94202 A2 1.93885 0.00000 0.00100 0.00054 0.00153 1.94038 A3 1.93896 0.00000 -0.00192 0.00366 0.00174 1.94071 A4 1.88069 -0.00000 -0.00122 -0.00146 -0.00268 1.87801 A5 1.88098 0.00001 0.00089 -0.00035 0.00054 1.88152 A6 1.87843 0.00000 -0.00016 0.00001 -0.00015 1.87828 A7 1.97835 -0.00002 0.00165 -0.00171 -0.00006 1.97829 A8 1.90871 -0.00000 -0.00071 0.00297 0.00226 1.91097 A9 1.91053 0.00001 -0.00242 0.00185 -0.00057 1.90996 A10 1.91079 0.00001 -0.00324 0.00067 -0.00257 1.90823 A11 1.91277 0.00000 0.00379 -0.00359 0.00019 1.91297 A12 1.83737 0.00000 0.00086 -0.00005 0.00082 1.83819 A13 2.18701 0.00003 0.00115 -0.00009 0.00105 2.18807 A14 2.03222 -0.00001 0.00005 -0.00026 -0.00021 2.03201 A15 2.06395 -0.00001 -0.00118 0.00034 -0.00084 2.06311 A16 2.18701 0.00003 0.00115 -0.00009 0.00105 2.18807 A17 2.06395 -0.00001 -0.00118 0.00034 -0.00084 2.06311 A18 2.03222 -0.00001 0.00005 -0.00026 -0.00021 2.03201 A19 1.97835 -0.00002 0.00165 -0.00171 -0.00006 1.97829 A20 1.91277 0.00000 0.00379 -0.00359 0.00019 1.91297 A21 1.91079 0.00001 -0.00324 0.00067 -0.00257 1.90823 A22 1.91053 0.00001 -0.00242 0.00185 -0.00057 1.90996 A23 1.90871 -0.00000 -0.00071 0.00297 0.00226 1.91097 A24 1.83737 0.00000 0.00086 -0.00005 0.00082 1.83819 A25 1.94314 -0.00001 0.00138 -0.00250 -0.00112 1.94202 A26 1.93885 0.00000 0.00100 0.00054 0.00153 1.94038 A27 1.93896 0.00000 -0.00192 0.00366 0.00174 1.94071 A28 1.88069 -0.00000 -0.00122 -0.00146 -0.00268 1.87801 A29 1.88098 0.00001 0.00089 -0.00035 0.00054 1.88152 A30 1.87843 0.00000 -0.00016 0.00001 -0.00015 1.87828 D1 -3.13908 0.00001 0.00431 -0.00178 0.00252 -3.13656 D2 -1.00175 -0.00000 0.00075 0.00008 0.00083 -1.00092 D3 1.00287 0.00001 0.00005 0.00269 0.00273 1.00561 D4 -1.04295 -0.00000 0.00436 -0.00495 -0.00059 -1.04354 D5 1.09438 -0.00001 0.00080 -0.00308 -0.00229 1.09210 D6 3.09901 -0.00000 0.00010 -0.00048 -0.00038 3.09863 D7 1.04754 0.00000 0.00354 -0.00214 0.00141 1.04894 D8 -3.09832 -0.00000 -0.00001 -0.00027 -0.00029 -3.09860 D9 -1.09369 0.00000 -0.00071 0.00233 0.00162 -1.09207 D10 -3.05687 0.00003 0.02122 -0.00194 0.01927 -3.03759 D11 0.08603 0.00004 0.01375 0.00626 0.02001 0.10604 D12 1.09014 0.00004 0.02338 -0.00508 0.01829 1.10843 D13 -2.05015 0.00005 0.01591 0.00312 0.01903 -2.03112 D14 -0.91688 0.00003 0.02204 -0.00340 0.01864 -0.89824 D15 2.22602 0.00004 0.01457 0.00480 0.01937 2.24539 D16 0.00131 0.00000 -0.00357 0.00866 0.00509 0.00640 D17 3.14157 -0.00000 0.00403 0.00032 0.00435 -3.13727 D18 3.14157 -0.00000 0.00403 0.00032 0.00435 -3.13727 D19 -0.00135 -0.00001 0.01162 -0.00802 0.00360 0.00225 D20 -3.05687 0.00003 0.02122 -0.00194 0.01927 -3.03759 D21 -0.91688 0.00003 0.02204 -0.00340 0.01864 -0.89824 D22 1.09014 0.00004 0.02338 -0.00508 0.01829 1.10843 D23 0.08603 0.00004 0.01375 0.00626 0.02001 0.10604 D24 2.22602 0.00004 0.01457 0.00480 0.01937 2.24539 D25 -2.05015 0.00005 0.01591 0.00312 0.01903 -2.03112 D26 -3.13908 0.00001 0.00431 -0.00178 0.00252 -3.13656 D27 -1.04295 -0.00000 0.00436 -0.00495 -0.00059 -1.04354 D28 1.04754 0.00000 0.00354 -0.00214 0.00141 1.04894 D29 1.00287 0.00001 0.00005 0.00269 0.00273 1.00561 D30 3.09901 -0.00000 0.00010 -0.00048 -0.00038 3.09863 D31 -1.09369 0.00000 -0.00071 0.00233 0.00162 -1.09207 D32 -1.00175 -0.00000 0.00075 0.00008 0.00083 -1.00092 D33 1.09438 -0.00001 0.00080 -0.00308 -0.00229 1.09210 D34 -3.09832 -0.00000 -0.00001 -0.00027 -0.00029 -3.09860 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.050162 0.001800 NO RMS Displacement 0.015566 0.001200 NO Predicted change in Energy=-2.757328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000261 -0.005088 0.001186 2 6 0 -0.000087 0.021300 1.531226 3 6 0 1.384646 0.008308 2.129155 4 6 0 1.662552 -0.086751 3.428308 5 6 0 0.642359 -0.206223 4.532892 6 6 0 1.256092 -0.152670 5.933671 7 1 0 0.489732 -0.247056 6.705781 8 1 0 1.975400 -0.962850 6.080963 9 1 0 1.781704 0.789889 6.098526 10 1 0 -0.103781 0.588725 4.431443 11 1 0 0.085328 -1.143583 4.412951 12 1 0 2.706616 -0.080881 3.732372 13 1 0 2.214279 0.085396 1.430352 14 1 0 -0.538804 0.910145 1.882013 15 1 0 -0.572004 -0.832006 1.910355 16 1 0 -1.017641 0.010322 -0.395137 17 1 0 0.527451 0.860305 -0.408820 18 1 0 0.492173 -0.902572 -0.378144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530267 0.000000 3 C 2.538976 1.508367 0.000000 4 C 3.810089 2.524869 1.331941 0.000000 5 C 4.581460 3.078068 2.524869 1.508367 0.000000 6 C 6.065853 4.581460 3.810089 2.538976 1.530267 7 H 6.726830 5.204610 4.670288 3.484686 2.178626 8 H 6.464072 5.056798 4.112046 2.811049 2.178532 9 H 6.401948 4.962432 4.065025 2.812962 2.177511 10 H 4.471074 2.957023 2.802290 2.140673 1.094970 11 H 4.557100 3.109435 2.868937 2.138703 1.096956 12 H 4.610280 3.490233 2.079872 1.087456 2.217589 13 H 2.637213 2.217589 1.087456 2.079872 3.490233 14 H 2.159904 1.096956 2.138703 2.868937 3.109435 15 H 2.157686 1.094970 2.140673 2.802290 2.957023 16 H 1.091957 2.178626 3.484686 4.670288 5.204610 17 H 1.093385 2.178532 2.811049 4.112046 5.056798 18 H 1.091724 2.177511 2.812962 4.065025 4.962432 6 7 8 9 10 6 C 0.000000 7 H 1.091957 0.000000 8 H 1.093385 1.763510 0.000000 9 H 1.091724 1.764428 1.763497 0.000000 10 H 2.157686 2.494675 3.074295 2.524813 0.000000 11 H 2.159904 2.494870 2.527310 3.075251 1.742697 12 H 2.637213 3.712594 2.613125 2.685589 2.972441 13 H 4.610280 5.560103 4.773265 4.740810 3.825348 14 H 4.557100 5.066137 5.240278 4.814374 2.606176 15 H 4.471074 4.946268 4.888799 5.070627 2.931483 16 H 6.726830 7.263708 7.200363 7.114191 4.946268 17 H 6.464072 7.200363 6.894761 6.627492 4.888799 18 H 6.401948 7.114191 6.627492 6.817226 5.070627 11 12 13 14 15 11 H 0.000000 12 H 2.909239 0.000000 13 H 3.865064 2.359945 0.000000 14 H 3.318582 3.865064 2.909239 0.000000 15 H 2.606176 3.825348 2.972441 1.742697 0.000000 16 H 5.066137 5.560103 3.712594 2.494870 2.494675 17 H 5.240278 4.773265 2.613125 2.527310 3.074295 18 H 4.814374 4.740810 2.685589 3.075251 2.524813 16 17 18 16 H 0.000000 17 H 1.763510 0.000000 18 H 1.764428 1.763497 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.025737 3.032818 -0.161371 2 6 0 -0.063411 1.537727 -0.475178 3 6 0 -0.025737 0.665473 0.754832 4 6 0 0.025737 -0.665473 0.754832 5 6 0 0.063411 -1.537727 -0.475178 6 6 0 -0.025737 -3.032818 -0.161371 7 1 0 0.009563 -3.631841 -1.073673 8 1 0 0.802782 -3.352607 0.476424 9 1 0 -0.954980 -3.272103 0.359314 10 1 0 -0.752734 -1.257692 -1.149305 11 1 0 0.984501 -1.335666 -1.035604 12 1 0 0.044524 -1.179132 1.713144 13 1 0 -0.044524 1.179132 1.713144 14 1 0 -0.984501 1.335666 -1.035604 15 1 0 0.752734 1.257692 -1.149305 16 1 0 -0.009563 3.631841 -1.073673 17 1 0 -0.802782 3.352607 0.476424 18 1 0 0.954980 3.272103 0.359314 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6854435 1.3480135 1.2571006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.8124571154 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.18D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.923500073 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0050 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 -0.000576648 0.001090348 0.000232367 2 6 0.000655929 0.000142094 -0.000349161 3 6 0.000359574 0.000029962 -0.000184709 4 6 0.000404637 0.000003874 0.000023710 5 6 0.000750453 -0.000079825 0.000052874 6 6 -0.000526863 -0.001139207 0.000000114 7 1 -0.000124714 0.000129155 0.000106769 8 1 0.000027954 0.000029293 -0.000230311 9 1 0.000351528 0.000803222 -0.000008967 10 1 -0.000643905 0.000557791 -0.000096067 11 1 -0.000125666 -0.000264163 0.000332747 12 1 -0.000069638 -0.000235558 -0.000014092 13 1 -0.000077729 0.000229033 0.000045139 14 1 -0.000270882 0.000246605 -0.000249204 15 1 -0.000500976 -0.000608481 0.000337263 16 1 -0.000145730 -0.000141129 -0.000049793 17 1 0.000120700 -0.000022711 0.000198994 18 1 0.000391976 -0.000770302 -0.000147670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139207 RMS 0.000393040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861364 RMS 0.000233515 Search for a local minimum. Step number 4 out of a maximum of 91 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= 1.64D-07 DEPred=-2.76D-06 R=-5.94D-02 Trust test=-5.94D-02 RLast= 6.78D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00046 0.00353 0.00353 0.00646 0.01598 Eigenvalues --- 0.01613 0.03084 0.03963 0.03987 0.05369 Eigenvalues --- 0.05373 0.05465 0.05467 0.05485 0.05702 Eigenvalues --- 0.09532 0.10140 0.12955 0.13026 0.15869 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.17232 0.21757 0.21905 0.21969 Eigenvalues --- 0.22000 0.29313 0.30710 0.31446 0.31621 Eigenvalues --- 0.33837 0.33842 0.33890 0.34082 0.34129 Eigenvalues --- 0.34404 0.34415 0.34545 0.34687 0.35124 Eigenvalues --- 0.35225 0.36422 0.58992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.87460933D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04461008 RMS(Int)= 0.00077843 Iteration 2 RMS(Cart)= 0.00138367 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 1.71D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89179 -0.00024 0.00130 -0.00059 0.00071 2.89250 R2 2.06350 0.00015 -0.00041 0.00092 0.00052 2.06402 R3 2.06620 -0.00003 0.00057 -0.00003 0.00055 2.06674 R4 2.06306 0.00086 -0.00487 0.00619 0.00133 2.06439 R5 2.85040 0.00031 -0.00106 0.00195 0.00088 2.85128 R6 2.07295 0.00025 -0.00110 0.00221 0.00111 2.07406 R7 2.06919 0.00085 -0.00527 0.00557 0.00030 2.06949 R8 2.51700 0.00019 -0.00048 0.00085 0.00037 2.51737 R9 2.05499 -0.00007 0.00058 -0.00034 0.00025 2.05524 R10 2.85040 0.00031 -0.00106 0.00195 0.00088 2.85128 R11 2.05499 -0.00007 0.00058 -0.00034 0.00025 2.05524 R12 2.89179 -0.00024 0.00130 -0.00059 0.00071 2.89250 R13 2.06919 0.00085 -0.00527 0.00557 0.00030 2.06949 R14 2.07295 0.00025 -0.00110 0.00221 0.00111 2.07406 R15 2.06350 0.00015 -0.00041 0.00092 0.00052 2.06402 R16 2.06620 -0.00003 0.00057 -0.00003 0.00055 2.06674 R17 2.06306 0.00086 -0.00487 0.00619 0.00133 2.06439 A1 1.94202 0.00010 -0.00224 0.00146 -0.00077 1.94125 A2 1.94038 -0.00023 0.00307 -0.00246 0.00061 1.94099 A3 1.94071 -0.00022 0.00349 -0.00295 0.00053 1.94124 A4 1.87801 0.00017 -0.00536 0.00376 -0.00160 1.87641 A5 1.88152 0.00003 0.00109 -0.00026 0.00083 1.88235 A6 1.87828 0.00017 -0.00030 0.00069 0.00038 1.87866 A7 1.97829 -0.00003 -0.00013 -0.00062 -0.00074 1.97754 A8 1.91097 -0.00029 0.00451 -0.00493 -0.00042 1.91055 A9 1.90996 0.00006 -0.00114 0.00123 0.00009 1.91005 A10 1.90823 0.00025 -0.00513 0.00398 -0.00115 1.90707 A11 1.91297 -0.00000 0.00039 0.00051 0.00089 1.91386 A12 1.83819 0.00001 0.00163 -0.00014 0.00149 1.83968 A13 2.18807 -0.00007 0.00211 -0.00058 0.00153 2.18959 A14 2.03201 0.00001 -0.00042 -0.00016 -0.00059 2.03143 A15 2.06311 0.00006 -0.00169 0.00073 -0.00095 2.06215 A16 2.18807 -0.00007 0.00211 -0.00058 0.00153 2.18959 A17 2.06311 0.00006 -0.00169 0.00073 -0.00095 2.06215 A18 2.03201 0.00001 -0.00042 -0.00016 -0.00059 2.03143 A19 1.97829 -0.00003 -0.00013 -0.00062 -0.00074 1.97754 A20 1.91297 -0.00000 0.00039 0.00051 0.00089 1.91386 A21 1.90823 0.00025 -0.00513 0.00398 -0.00115 1.90707 A22 1.90996 0.00006 -0.00114 0.00123 0.00009 1.91005 A23 1.91097 -0.00029 0.00451 -0.00493 -0.00042 1.91055 A24 1.83819 0.00001 0.00163 -0.00014 0.00149 1.83968 A25 1.94202 0.00010 -0.00224 0.00146 -0.00077 1.94125 A26 1.94038 -0.00023 0.00307 -0.00246 0.00061 1.94099 A27 1.94071 -0.00022 0.00349 -0.00295 0.00053 1.94124 A28 1.87801 0.00017 -0.00536 0.00376 -0.00160 1.87641 A29 1.88152 0.00003 0.00109 -0.00026 0.00083 1.88235 A30 1.87828 0.00017 -0.00030 0.00069 0.00038 1.87866 D1 -3.13656 -0.00008 0.00504 -0.00167 0.00337 -3.13319 D2 -1.00092 0.00001 0.00165 -0.00059 0.00106 -0.99986 D3 1.00561 -0.00010 0.00547 -0.00281 0.00266 1.00827 D4 -1.04354 0.00005 -0.00118 0.00242 0.00123 -1.04231 D5 1.09210 0.00014 -0.00457 0.00350 -0.00108 1.09102 D6 3.09863 0.00003 -0.00075 0.00128 0.00053 3.09916 D7 1.04894 -0.00004 0.00282 -0.00034 0.00248 1.05142 D8 -3.09860 0.00005 -0.00057 0.00074 0.00017 -3.09843 D9 -1.09207 -0.00006 0.00324 -0.00147 0.00177 -1.09030 D10 -3.03759 -0.00004 0.03855 0.02282 0.06136 -2.97623 D11 0.10604 -0.00004 0.04002 0.02459 0.06461 0.17066 D12 1.10843 0.00017 0.03658 0.02668 0.06326 1.17169 D13 -2.03112 0.00017 0.03806 0.02845 0.06651 -1.96461 D14 -0.89824 0.00002 0.03727 0.02435 0.06163 -0.83662 D15 2.24539 0.00002 0.03875 0.02613 0.06487 2.31027 D16 0.00640 -0.00014 0.01019 -0.00696 0.00323 0.00963 D17 -3.13727 -0.00014 0.00869 -0.00876 -0.00007 -3.13734 D18 -3.13727 -0.00014 0.00869 -0.00876 -0.00007 -3.13734 D19 0.00225 -0.00014 0.00719 -0.01056 -0.00337 -0.00112 D20 -3.03759 -0.00004 0.03855 0.02282 0.06136 -2.97623 D21 -0.89824 0.00002 0.03727 0.02435 0.06163 -0.83662 D22 1.10843 0.00017 0.03658 0.02668 0.06326 1.17169 D23 0.10604 -0.00004 0.04002 0.02459 0.06461 0.17066 D24 2.24539 0.00002 0.03875 0.02613 0.06487 2.31027 D25 -2.03112 0.00017 0.03806 0.02845 0.06651 -1.96461 D26 -3.13656 -0.00008 0.00504 -0.00167 0.00337 -3.13319 D27 -1.04354 0.00005 -0.00118 0.00242 0.00123 -1.04231 D28 1.04894 -0.00004 0.00282 -0.00034 0.00248 1.05142 D29 1.00561 -0.00010 0.00547 -0.00281 0.00266 1.00827 D30 3.09863 0.00003 -0.00075 0.00128 0.00053 3.09916 D31 -1.09207 -0.00006 0.00324 -0.00147 0.00177 -1.09030 D32 -1.00092 0.00001 0.00165 -0.00059 0.00106 -0.99986 D33 1.09210 0.00014 -0.00457 0.00350 -0.00108 1.09102 D34 -3.09860 0.00005 -0.00057 0.00074 0.00017 -3.09843 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.140906 0.001800 NO RMS Displacement 0.044679 0.001200 NO Predicted change in Energy=-2.029030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001665 -0.013075 0.003748 2 6 0 0.000068 0.062223 1.532539 3 6 0 1.384880 0.025081 2.130450 4 6 0 1.663664 -0.103465 3.426730 5 6 0 0.645435 -0.247003 4.530899 6 6 0 1.253105 -0.144878 5.932034 7 1 0 0.489152 -0.261673 6.703851 8 1 0 2.006172 -0.921210 6.094276 9 1 0 1.737118 0.822667 6.083643 10 1 0 -0.133356 0.514160 4.415052 11 1 0 0.129852 -1.210117 4.425132 12 1 0 2.708506 -0.112010 3.728517 13 1 0 2.214919 0.116637 1.433674 14 1 0 -0.508760 0.979980 1.854122 15 1 0 -0.598670 -0.759931 1.938595 16 1 0 -1.018630 0.024870 -0.392876 17 1 0 0.553660 0.821187 -0.434137 18 1 0 0.460304 -0.938735 -0.347154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530645 0.000000 3 C 2.539059 1.508835 0.000000 4 C 3.807663 2.526453 1.332136 0.000000 5 C 4.579143 3.082577 2.526453 1.508835 0.000000 6 C 6.061055 4.579143 3.807663 2.539059 1.530645 7 H 6.722654 5.204477 4.669107 3.484829 2.178615 8 H 6.476932 5.079472 4.122303 2.811017 2.179520 9 H 6.378632 4.930331 4.048203 2.814658 2.178756 10 H 4.444650 2.920776 2.786332 2.141850 1.095128 11 H 4.582449 3.162718 2.892469 2.138706 1.097543 12 H 4.607463 3.491177 2.079567 1.087586 2.217724 13 H 2.640977 2.217724 1.087586 2.079567 3.491177 14 H 2.160368 1.097543 2.138706 2.892469 3.162718 15 H 2.158203 1.095128 2.141850 2.786332 2.920776 16 H 1.092231 2.178615 3.484829 4.669107 5.204477 17 H 1.093674 2.179520 2.811017 4.122303 5.079472 18 H 1.092426 2.178756 2.814658 4.048203 4.930331 6 7 8 9 10 6 C 0.000000 7 H 1.092231 0.000000 8 H 1.093674 1.762930 0.000000 9 H 1.092426 1.765749 1.764542 0.000000 10 H 2.158203 2.495603 3.075331 2.525479 0.000000 11 H 2.160368 2.494234 2.527862 3.076714 1.744280 12 H 2.640977 3.714908 2.597093 2.713638 2.989916 13 H 4.607463 5.558431 4.779321 4.727471 3.815892 14 H 4.582449 5.104645 5.283778 4.791404 2.629881 15 H 4.444650 4.913174 4.907229 5.014174 2.823591 16 H 6.722654 7.260788 7.219946 7.083496 4.913174 17 H 6.476932 7.219946 6.911289 6.624351 4.907229 18 H 6.378632 7.083496 6.624351 6.788809 5.014174 11 12 13 14 15 11 H 0.000000 12 H 2.888004 0.000000 13 H 3.880284 2.358434 0.000000 14 H 3.437214 3.880284 2.888004 0.000000 15 H 2.629881 3.815892 2.989916 1.744280 0.000000 16 H 5.104645 5.558431 3.714908 2.494234 2.495603 17 H 5.283778 4.779321 2.597093 2.527862 3.075331 18 H 4.791404 4.727471 2.713638 3.076714 2.525479 16 17 18 16 H 0.000000 17 H 1.762930 0.000000 18 H 1.765749 1.764542 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.040916 3.030252 -0.163636 2 6 0 -0.100587 1.538003 -0.473546 3 6 0 -0.040916 0.664810 0.755501 4 6 0 0.040916 -0.664810 0.755501 5 6 0 0.100587 -1.538003 -0.473546 6 6 0 -0.040916 -3.030252 -0.163636 7 1 0 0.015400 -3.630361 -1.074495 8 1 0 0.753563 -3.372480 0.505547 9 1 0 -0.996566 -3.244817 0.320191 10 1 0 -0.681663 -1.236326 -1.178089 11 1 0 1.048717 -1.361544 -0.997486 12 1 0 0.072974 -1.176957 1.714418 13 1 0 -0.072974 1.176957 1.714418 14 1 0 -1.048717 1.361544 -0.997486 15 1 0 0.681663 1.236326 -1.178089 16 1 0 -0.015400 3.630361 -1.074495 17 1 0 -0.753563 3.372480 0.505547 18 1 0 0.996566 3.244817 0.320191 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6015518 1.3487084 1.2585357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.7612287406 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.88D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000120 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.923550282 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0051 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 -0.000571871 0.001005605 0.000030469 2 6 0.000715764 -0.000045886 -0.000187191 3 6 0.000255320 0.000200479 0.000036419 4 6 0.000235004 -0.000178770 -0.000139718 5 6 0.000723856 0.000109626 -0.000116100 6 6 -0.000448380 -0.001050777 0.000184471 7 1 -0.000033608 0.000265207 0.000011375 8 1 -0.000014825 0.000184157 -0.000366783 9 1 0.000091328 0.000380667 -0.000093952 10 1 -0.000422214 0.000219957 -0.000068258 11 1 0.000011744 -0.000042894 0.000469746 12 1 -0.000144534 -0.000247577 0.000035747 13 1 -0.000167077 0.000233781 0.000029902 14 1 -0.000182086 0.000035352 -0.000433859 15 1 -0.000338712 -0.000253647 0.000228565 16 1 -0.000012767 -0.000267260 -0.000001605 17 1 0.000149771 -0.000178182 0.000338353 18 1 0.000153286 -0.000369837 0.000042418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050777 RMS 0.000329709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460280 RMS 0.000187155 Search for a local minimum. Step number 5 out of a maximum of 91 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 5 DE= -5.02D-05 DEPred=-2.03D-05 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.5227D-01 6.6317D-01 Trust test= 2.47D+00 RLast= 2.21D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- -0.00246 0.00350 0.00353 0.00363 0.00646 Eigenvalues --- 0.01598 0.02358 0.03159 0.03971 0.04133 Eigenvalues --- 0.05376 0.05377 0.05462 0.05466 0.05483 Eigenvalues --- 0.07667 0.09522 0.12337 0.12949 0.13223 Eigenvalues --- 0.15788 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.19522 0.21907 0.21919 Eigenvalues --- 0.22000 0.22344 0.29313 0.31187 0.31446 Eigenvalues --- 0.32005 0.33837 0.33842 0.33886 0.34046 Eigenvalues --- 0.34129 0.34281 0.34415 0.34545 0.34703 Eigenvalues --- 0.35113 0.35124 0.58456 Use linear search instead of GDIIS. RFO step: Lambda=-2.59468478D-03 EMin=-2.45841068D-03 I= 1 Eig= -2.46D-03 Dot1= 3.54D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.54D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.58D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09174594 RMS(Int)= 0.00351051 Iteration 2 RMS(Cart)= 0.00438078 RMS(Int)= 0.00047052 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00047047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047047 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89250 -0.00042 0.00000 -0.04832 -0.04832 2.84418 R2 2.06402 0.00000 0.00000 -0.00887 -0.00887 2.05515 R3 2.06674 -0.00020 0.00000 -0.01575 -0.01575 2.05100 R4 2.06439 0.00036 0.00000 -0.05767 -0.05767 2.00672 R5 2.85128 0.00007 0.00000 -0.01175 -0.01175 2.83954 R6 2.07406 -0.00001 0.00000 -0.03322 -0.03322 2.04084 R7 2.06949 0.00046 0.00000 -0.03531 -0.03531 2.03418 R8 2.51737 -0.00005 0.00000 -0.01531 -0.01531 2.50206 R9 2.05524 -0.00013 0.00000 -0.00645 -0.00645 2.04879 R10 2.85128 0.00007 0.00000 -0.01175 -0.01175 2.83954 R11 2.05524 -0.00013 0.00000 -0.00645 -0.00645 2.04879 R12 2.89250 -0.00042 0.00000 -0.04832 -0.04832 2.84418 R13 2.06949 0.00046 0.00000 -0.03531 -0.03531 2.03418 R14 2.07406 -0.00001 0.00000 -0.03322 -0.03322 2.04084 R15 2.06402 0.00000 0.00000 -0.00887 -0.00887 2.05515 R16 2.06674 -0.00020 0.00000 -0.01575 -0.01575 2.05100 R17 2.06439 0.00036 0.00000 -0.05767 -0.05767 2.00672 A1 1.94125 0.00017 0.00000 0.03443 0.03448 1.97573 A2 1.94099 -0.00033 0.00000 -0.02107 -0.02191 1.91908 A3 1.94124 -0.00025 0.00000 -0.04621 -0.04669 1.89455 A4 1.87641 0.00027 0.00000 0.04412 0.04384 1.92025 A5 1.88235 -0.00001 0.00000 -0.00587 -0.00546 1.87688 A6 1.87866 0.00019 0.00000 -0.00326 -0.00471 1.87395 A7 1.97754 -0.00006 0.00000 0.00890 0.00890 1.98644 A8 1.91055 -0.00035 0.00000 -0.04955 -0.04969 1.86086 A9 1.91005 0.00007 0.00000 -0.01042 -0.01090 1.89916 A10 1.90707 0.00032 0.00000 0.01905 0.01896 1.92603 A11 1.91386 0.00001 0.00000 0.03256 0.03242 1.94628 A12 1.83968 0.00000 0.00000 -0.00144 -0.00245 1.83723 A13 2.18959 0.00003 0.00000 0.00689 0.00598 2.19558 A14 2.03143 -0.00012 0.00000 -0.01054 -0.01143 2.01999 A15 2.06215 0.00009 0.00000 0.00400 0.00307 2.06523 A16 2.18959 0.00003 0.00000 0.00689 0.00598 2.19558 A17 2.06215 0.00009 0.00000 0.00400 0.00307 2.06523 A18 2.03143 -0.00012 0.00000 -0.01054 -0.01143 2.01999 A19 1.97754 -0.00006 0.00000 0.00890 0.00890 1.98644 A20 1.91386 0.00001 0.00000 0.03256 0.03242 1.94628 A21 1.90707 0.00032 0.00000 0.01905 0.01896 1.92603 A22 1.91005 0.00007 0.00000 -0.01042 -0.01090 1.89916 A23 1.91055 -0.00035 0.00000 -0.04955 -0.04969 1.86086 A24 1.83968 0.00000 0.00000 -0.00144 -0.00245 1.83723 A25 1.94125 0.00017 0.00000 0.03443 0.03448 1.97573 A26 1.94099 -0.00033 0.00000 -0.02107 -0.02191 1.91908 A27 1.94124 -0.00025 0.00000 -0.04621 -0.04669 1.89455 A28 1.87641 0.00027 0.00000 0.04412 0.04384 1.92025 A29 1.88235 -0.00001 0.00000 -0.00587 -0.00546 1.87688 A30 1.87866 0.00019 0.00000 -0.00326 -0.00471 1.87395 D1 -3.13319 -0.00013 0.00000 -0.01012 -0.01036 3.13964 D2 -0.99986 -0.00001 0.00000 -0.01570 -0.01607 -1.01593 D3 1.00827 -0.00016 0.00000 -0.05070 -0.05063 0.95764 D4 -1.04231 0.00010 0.00000 0.05462 0.05423 -0.98808 D5 1.09102 0.00022 0.00000 0.04904 0.04852 1.13954 D6 3.09916 0.00007 0.00000 0.01404 0.01396 3.11312 D7 1.05142 -0.00006 0.00000 0.00529 0.00574 1.05716 D8 -3.09843 0.00006 0.00000 -0.00029 0.00003 -3.09840 D9 -1.09030 -0.00009 0.00000 -0.03529 -0.03453 -1.12483 D10 -2.97623 -0.00000 0.00000 0.16839 0.16807 -2.80815 D11 0.17066 -0.00004 0.00000 0.08689 0.08684 0.25750 D12 1.17169 0.00025 0.00000 0.21213 0.21219 1.38388 D13 -1.96461 0.00022 0.00000 0.13063 0.13096 -1.83365 D14 -0.83662 0.00006 0.00000 0.18522 0.18508 -0.65154 D15 2.31027 0.00002 0.00000 0.10372 0.10384 2.41411 D16 0.00963 -0.00017 0.00000 -0.11199 -0.11232 -0.10269 D17 -3.13734 -0.00014 0.00000 -0.02922 -0.02922 3.11662 D18 -3.13734 -0.00014 0.00000 -0.02922 -0.02922 3.11662 D19 -0.00112 -0.00010 0.00000 0.05354 0.05387 0.05275 D20 -2.97623 -0.00000 0.00000 0.16839 0.16807 -2.80815 D21 -0.83662 0.00006 0.00000 0.18522 0.18508 -0.65154 D22 1.17169 0.00025 0.00000 0.21213 0.21219 1.38388 D23 0.17066 -0.00004 0.00000 0.08689 0.08684 0.25750 D24 2.31027 0.00002 0.00000 0.10372 0.10384 2.41411 D25 -1.96461 0.00022 0.00000 0.13063 0.13096 -1.83365 D26 -3.13319 -0.00013 0.00000 -0.01012 -0.01036 3.13964 D27 -1.04231 0.00010 0.00000 0.05462 0.05423 -0.98808 D28 1.05142 -0.00006 0.00000 0.00529 0.00574 1.05716 D29 1.00827 -0.00016 0.00000 -0.05070 -0.05063 0.95764 D30 3.09916 0.00007 0.00000 0.01404 0.01396 3.11312 D31 -1.09030 -0.00009 0.00000 -0.03529 -0.03453 -1.12483 D32 -0.99986 -0.00001 0.00000 -0.01570 -0.01607 -1.01593 D33 1.09102 0.00022 0.00000 0.04904 0.04852 1.13954 D34 -3.09843 0.00006 0.00000 -0.00029 0.00003 -3.09840 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.288625 0.001800 NO RMS Displacement 0.092907 0.001200 NO Predicted change in Energy=-7.917234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005205 -0.018277 0.042185 2 6 0 0.005940 0.134094 1.539487 3 6 0 1.380592 0.084154 2.144218 4 6 0 1.659211 -0.162925 3.414803 5 6 0 0.654071 -0.318232 4.520894 6 6 0 1.233961 -0.140680 5.898376 7 1 0 0.497790 -0.253196 6.690924 8 1 0 2.051560 -0.838429 6.048846 9 1 0 1.636027 0.839418 5.971898 10 1 0 -0.172131 0.361426 4.401804 11 1 0 0.216396 -1.305190 4.494862 12 1 0 2.700028 -0.192935 3.716846 13 1 0 2.205044 0.196750 1.449211 14 1 0 -0.466008 1.080778 1.757153 15 1 0 -0.641601 -0.610815 1.969056 16 1 0 -1.004834 0.017386 -0.384675 17 1 0 0.620328 0.743368 -0.412315 18 1 0 0.414584 -0.961987 -0.204480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505076 0.000000 3 C 2.519815 1.502618 0.000000 4 C 3.763743 2.517605 1.324033 0.000000 5 C 4.536899 3.084390 2.517605 1.502618 0.000000 6 C 5.987110 4.536899 3.763743 2.519815 1.505076 7 H 6.671876 5.189337 4.643887 3.477070 2.176622 8 H 6.401790 5.046254 4.067859 2.747440 2.134998 9 H 6.212148 4.775032 3.909835 2.746628 2.099954 10 H 4.379306 2.876847 2.754002 2.145444 1.076443 11 H 4.640214 3.293945 2.968359 2.133779 1.079965 12 H 4.566391 3.479361 2.071437 1.084173 2.201847 13 H 2.628908 2.201847 1.084173 2.071437 3.479361 14 H 2.088391 1.079965 2.133779 2.968359 3.293945 15 H 2.113985 1.076443 2.145444 2.754002 2.876847 16 H 1.087538 2.176622 3.477070 4.643887 5.189337 17 H 1.085341 2.134998 2.747440 4.067859 5.046254 18 H 1.061911 2.099954 2.746628 3.909835 4.775032 6 7 8 9 10 6 C 0.000000 7 H 1.087538 0.000000 8 H 1.085341 1.780159 0.000000 9 H 1.061911 1.733894 1.730249 0.000000 10 H 2.113985 2.463052 3.016157 2.441948 0.000000 11 H 2.088391 2.451237 2.449604 2.965862 1.713833 12 H 2.628908 3.701166 2.505074 2.698724 3.004295 13 H 4.566391 5.531069 4.717180 4.603422 3.794191 14 H 4.640214 5.201009 5.332929 4.716024 2.756449 15 H 4.379306 4.870538 4.893834 4.828407 2.661563 16 H 6.671876 7.238453 7.173853 6.932237 4.870538 17 H 6.401790 7.173853 6.804198 6.465218 4.893834 18 H 6.212148 6.932237 6.465218 6.548636 4.828407 11 12 13 14 15 11 H 0.000000 12 H 2.830344 0.000000 13 H 3.935293 2.353515 0.000000 14 H 3.695074 3.935293 2.830344 0.000000 15 H 2.756449 3.794191 3.004295 1.713833 0.000000 16 H 5.201009 5.531069 3.701166 2.451237 2.463052 17 H 5.332929 4.717180 2.505074 2.449604 3.016157 18 H 4.716024 4.603422 2.698724 2.965862 2.441948 16 17 18 16 H 0.000000 17 H 1.780159 0.000000 18 H 1.733894 1.730249 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 -0.140928 2.990236 -0.173436 2 6 0 -0.266914 1.518921 -0.464323 3 6 0 -0.140928 0.646843 0.752833 4 6 0 0.140928 -0.646843 0.752833 5 6 0 0.266914 -1.518921 -0.464323 6 6 0 0.140928 -2.990236 -0.173436 7 1 0 0.231670 -3.611804 -1.061219 8 1 0 0.879459 -3.286461 0.564661 9 1 0 -0.817414 -3.170645 0.246906 10 1 0 -0.453423 -1.251154 -1.218076 11 1 0 1.231218 -1.377496 -0.929554 12 1 0 0.225856 -1.154880 1.706834 13 1 0 -0.225856 1.154880 1.706834 14 1 0 -1.231218 1.377496 -0.929554 15 1 0 0.453423 1.251154 -1.218076 16 1 0 -0.231670 3.611804 -1.061219 17 1 0 -0.879459 3.286461 0.564661 18 1 0 0.817414 3.170645 0.246906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5499230 1.3760963 1.2852380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.9688678114 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 7.48D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999421 0.000000 0.000000 -0.034015 Ang= -3.90 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.918608803 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0035 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 0.001295004 0.005548968 -0.002851003 2 6 -0.000895218 0.007791523 0.002055796 3 6 -0.001965830 -0.006056214 -0.007638468 4 6 0.000771677 0.006003342 0.007890045 5 6 -0.000984368 -0.007874743 -0.001659817 6 6 0.002797952 -0.005367750 0.001988724 7 1 -0.001924797 -0.003216176 0.000888598 8 1 0.002658083 -0.004141419 0.004783786 9 1 0.009933198 0.020289752 0.005756279 10 1 -0.008322324 0.008268153 -0.004957659 11 1 -0.005551281 -0.011444825 -0.005344121 12 1 0.002556826 -0.001182093 0.000119218 13 1 0.002182289 0.001391920 -0.001117626 14 1 -0.003876100 0.011027422 0.007330224 15 1 -0.004889009 -0.008853092 0.007740942 16 1 -0.002384302 0.003025388 0.000019217 17 1 0.000145777 0.004265562 -0.005374486 18 1 0.008452424 -0.019475718 -0.009629648 ------------------------------------------------------------------- Cartesian Forces: Max 0.020289752 RMS 0.006586035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022885736 RMS 0.006027372 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 ITU= 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00477 0.00269 0.00353 0.00369 0.00646 Eigenvalues --- 0.01609 0.01614 0.03731 0.03921 0.03957 Eigenvalues --- 0.05293 0.05440 0.05467 0.05760 0.05866 Eigenvalues --- 0.07330 0.09496 0.10849 0.12992 0.14631 Eigenvalues --- 0.15974 0.15975 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16250 0.21385 0.21916 0.22007 Eigenvalues --- 0.22042 0.24931 0.29313 0.31043 0.31446 Eigenvalues --- 0.32396 0.33837 0.33842 0.33860 0.34129 Eigenvalues --- 0.34251 0.34411 0.34415 0.34545 0.34991 Eigenvalues --- 0.35124 0.36013 0.58815 RFO step: Lambda=-4.87849746D-03 EMin=-4.77189157D-03 I= 1 Eig= -4.77D-03 Dot1= -4.25D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.25D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.38D-05. Quartic linear search produced a step of -0.96540. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18646400 RMS(Int)= 0.03523527 Iteration 2 RMS(Cart)= 0.05721838 RMS(Int)= 0.00123784 Iteration 3 RMS(Cart)= 0.00209413 RMS(Int)= 0.00044881 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00044881 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044881 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84418 0.01836 0.04665 -0.01814 0.02850 2.87268 R2 2.05515 0.00228 0.00856 0.00355 0.01211 2.06726 R3 2.05100 0.00533 0.01520 -0.01195 0.00326 2.05425 R4 2.00672 0.02289 0.05567 0.07608 0.13175 2.13847 R5 2.83954 0.00236 0.01134 0.01121 0.02255 2.86209 R6 2.04084 0.01284 0.03207 0.01870 0.05077 2.09161 R7 2.03418 0.01216 0.03409 0.07662 0.11071 2.14489 R8 2.50206 0.00924 0.01478 0.00594 0.02072 2.52278 R9 2.04879 0.00252 0.00623 -0.01006 -0.00384 2.04495 R10 2.83954 0.00236 0.01134 0.01121 0.02255 2.86209 R11 2.04879 0.00252 0.00623 -0.01006 -0.00384 2.04495 R12 2.84418 0.01836 0.04665 -0.01814 0.02850 2.87268 R13 2.03418 0.01216 0.03409 0.07662 0.11071 2.14489 R14 2.04084 0.01284 0.03207 0.01870 0.05077 2.09161 R15 2.05515 0.00228 0.00856 0.00355 0.01211 2.06726 R16 2.05100 0.00533 0.01520 -0.01195 0.00326 2.05425 R17 2.00672 0.02289 0.05567 0.07608 0.13175 2.13847 A1 1.97573 -0.00448 -0.03329 0.03491 0.00163 1.97736 A2 1.91908 0.00393 0.02115 -0.05564 -0.03377 1.88532 A3 1.89455 0.00696 0.04508 -0.05289 -0.00756 1.88699 A4 1.92025 -0.00242 -0.04232 0.08886 0.04695 1.96720 A5 1.87688 -0.00090 0.00528 -0.01966 -0.01484 1.86205 A6 1.87395 -0.00303 0.00455 0.00153 0.00717 1.88112 A7 1.98644 -0.00346 -0.00859 -0.00742 -0.01608 1.97037 A8 1.86086 0.00533 0.04797 -0.07743 -0.02917 1.83170 A9 1.89916 0.00282 0.01052 0.02251 0.03324 1.93240 A10 1.92603 -0.00179 -0.01830 0.08556 0.06760 1.99363 A11 1.94628 -0.00157 -0.03130 -0.00638 -0.03721 1.90907 A12 1.83723 -0.00080 0.00236 -0.02102 -0.01703 1.82020 A13 2.19558 0.00030 -0.00577 -0.02089 -0.02646 2.16912 A14 2.01999 0.00037 0.01104 -0.00657 0.00467 2.02466 A15 2.06523 -0.00059 -0.00296 0.02692 0.02417 2.08939 A16 2.19558 0.00030 -0.00577 -0.02089 -0.02646 2.16912 A17 2.06523 -0.00059 -0.00296 0.02692 0.02417 2.08939 A18 2.01999 0.00037 0.01104 -0.00657 0.00467 2.02466 A19 1.98644 -0.00346 -0.00859 -0.00742 -0.01608 1.97037 A20 1.94628 -0.00157 -0.03130 -0.00638 -0.03721 1.90907 A21 1.92603 -0.00179 -0.01830 0.08556 0.06760 1.99363 A22 1.89916 0.00282 0.01052 0.02251 0.03324 1.93240 A23 1.86086 0.00533 0.04797 -0.07743 -0.02917 1.83170 A24 1.83723 -0.00080 0.00236 -0.02102 -0.01703 1.82020 A25 1.97573 -0.00448 -0.03329 0.03491 0.00163 1.97736 A26 1.91908 0.00393 0.02115 -0.05564 -0.03377 1.88532 A27 1.89455 0.00696 0.04508 -0.05289 -0.00756 1.88699 A28 1.92025 -0.00242 -0.04232 0.08886 0.04695 1.96720 A29 1.87688 -0.00090 0.00528 -0.01966 -0.01484 1.86205 A30 1.87395 -0.00303 0.00455 0.00153 0.00717 1.88112 D1 3.13964 0.00081 0.01000 -0.06940 -0.05922 3.08042 D2 -1.01593 0.00015 0.01551 -0.02090 -0.00492 -1.02085 D3 0.95764 0.00320 0.04888 -0.07315 -0.02425 0.93339 D4 -0.98808 -0.00260 -0.05235 0.02962 -0.02256 -1.01064 D5 1.13954 -0.00326 -0.04684 0.07813 0.03173 1.17127 D6 3.11312 -0.00021 -0.01348 0.02587 0.01240 3.12552 D7 1.05716 0.00001 -0.00554 -0.03060 -0.03661 1.02055 D8 -3.09840 -0.00065 -0.00003 0.01790 0.01768 -3.08072 D9 -1.12483 0.00239 0.03333 -0.03435 -0.00165 -1.12647 D10 -2.80815 0.00064 -0.16226 -0.13579 -0.29782 -3.10597 D11 0.25750 0.00200 -0.08383 -0.14294 -0.22709 0.03040 D12 1.38388 -0.00257 -0.20485 -0.09276 -0.29768 1.08620 D13 -1.83365 -0.00121 -0.12643 -0.09991 -0.22696 -2.06061 D14 -0.65154 0.00050 -0.17867 -0.11648 -0.29449 -0.94603 D15 2.41411 0.00186 -0.10025 -0.12363 -0.22376 2.19035 D16 -0.10269 0.00236 0.10843 -0.12957 -0.02034 -0.12303 D17 3.11662 0.00093 0.02821 -0.12087 -0.09266 3.02396 D18 3.11662 0.00093 0.02821 -0.12087 -0.09266 3.02396 D19 0.05275 -0.00050 -0.05201 -0.11218 -0.16498 -0.11223 D20 -2.80815 0.00064 -0.16226 -0.13579 -0.29782 -3.10597 D21 -0.65154 0.00050 -0.17867 -0.11648 -0.29449 -0.94603 D22 1.38388 -0.00257 -0.20485 -0.09276 -0.29768 1.08620 D23 0.25750 0.00200 -0.08383 -0.14294 -0.22709 0.03040 D24 2.41411 0.00186 -0.10025 -0.12363 -0.22376 2.19035 D25 -1.83365 -0.00121 -0.12643 -0.09991 -0.22696 -2.06061 D26 3.13964 0.00081 0.01000 -0.06940 -0.05922 3.08042 D27 -0.98808 -0.00260 -0.05235 0.02962 -0.02256 -1.01064 D28 1.05716 0.00001 -0.00554 -0.03060 -0.03661 1.02055 D29 0.95764 0.00320 0.04888 -0.07315 -0.02425 0.93339 D30 3.11312 -0.00021 -0.01348 0.02587 0.01240 3.12552 D31 -1.12483 0.00239 0.03333 -0.03435 -0.00165 -1.12647 D32 -1.01593 0.00015 0.01551 -0.02090 -0.00492 -1.02085 D33 1.13954 -0.00326 -0.04684 0.07813 0.03173 1.17127 D34 -3.09840 -0.00065 -0.00003 0.01790 0.01768 -3.08072 Item Value Threshold Converged? Maximum Force 0.022886 0.000450 NO RMS Force 0.006027 0.000300 NO Maximum Displacement 0.777247 0.001800 NO RMS Displacement 0.229845 0.001200 NO Predicted change in Energy=-1.396062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007725 0.034303 0.025394 2 6 0 0.006918 -0.057155 1.542728 3 6 0 1.403986 0.010777 2.123633 4 6 0 1.682612 -0.087477 3.425530 5 6 0 0.637472 -0.127674 4.520944 6 6 0 1.242875 -0.192977 5.913820 7 1 0 0.495707 -0.160892 6.712214 8 1 0 1.874179 -1.076459 5.965033 9 1 0 1.905580 0.713790 6.052324 10 1 0 -0.046495 0.772727 4.422206 11 1 0 -0.045463 -0.996923 4.465425 12 1 0 2.713347 -0.138854 3.751072 13 1 0 2.207977 0.143388 1.411562 14 1 0 -0.666728 0.752030 1.884043 15 1 0 -0.500501 -1.010306 1.892460 16 1 0 -1.007493 -0.075128 -0.404966 17 1 0 0.472265 0.966989 -0.259940 18 1 0 0.617241 -0.815451 -0.384389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520158 0.000000 3 C 2.529049 1.514551 0.000000 4 C 3.799078 2.520677 1.334999 0.000000 5 C 4.544500 3.045052 2.520677 1.514551 0.000000 6 C 6.024053 4.544500 3.799078 2.529049 1.520158 7 H 6.708584 5.193579 4.680760 3.495200 2.196102 8 H 6.328876 4.907385 4.019890 2.732007 2.124860 9 H 6.359743 4.953356 4.022492 2.755321 2.159001 10 H 4.458557 2.997157 2.822747 2.173275 1.135026 11 H 4.558369 3.070515 2.932636 2.212401 1.106832 12 H 4.616805 3.494026 2.094128 1.082143 2.214065 13 H 2.615854 2.214065 1.082143 2.094128 3.494026 14 H 2.098569 1.106832 2.212401 2.932636 3.070515 15 H 2.195444 1.135026 2.173275 2.822747 2.997157 16 H 1.093948 2.196102 3.495200 4.680760 5.193579 17 H 1.087064 2.124860 2.732007 4.019890 4.907385 18 H 1.131630 2.159001 2.755321 4.022492 4.953356 6 7 8 9 10 6 C 0.000000 7 H 1.093948 0.000000 8 H 1.087064 1.815689 0.000000 9 H 1.131630 1.785571 1.792651 0.000000 10 H 2.195444 2.531751 3.080389 2.543886 0.000000 11 H 2.098569 2.457616 2.437248 3.041605 1.770179 12 H 2.615854 3.699564 2.546552 2.583651 2.982973 13 H 4.616805 5.578653 4.725839 4.685454 3.813488 14 H 4.558369 5.049348 5.143351 4.898245 2.612927 15 H 4.458557 4.994393 4.714800 5.105508 3.128090 16 H 6.708584 7.274697 7.062832 7.127762 4.994393 17 H 6.328876 7.062832 6.700099 6.477899 4.714800 18 H 6.359743 7.127762 6.477899 6.740154 5.105508 11 12 13 14 15 11 H 0.000000 12 H 2.976174 0.000000 13 H 3.962876 2.410056 0.000000 14 H 3.179362 3.962876 2.976174 0.000000 15 H 2.612927 3.813488 2.982973 1.770179 0.000000 16 H 5.049348 5.578653 3.699564 2.457616 2.531751 17 H 5.143351 4.725839 2.546552 2.437248 3.080389 18 H 4.898245 4.685454 2.583651 3.041605 2.543886 16 17 18 16 H 0.000000 17 H 1.815689 0.000000 18 H 1.785571 1.792651 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.002455 3.012026 -0.174168 2 6 0 0.023455 1.522345 -0.476315 3 6 0 -0.023455 0.667087 0.772763 4 6 0 0.023455 -0.667087 0.772763 5 6 0 -0.023455 -1.522345 -0.476315 6 6 0 -0.002455 -3.012026 -0.174168 7 1 0 -0.097425 -3.636044 -1.067647 8 1 0 0.898849 -3.227213 0.394209 9 1 0 -0.891384 -3.250054 0.484417 10 1 0 -0.941243 -1.249119 -1.085656 11 1 0 0.823451 -1.359784 -1.170145 12 1 0 0.094981 -1.201279 1.711143 13 1 0 -0.094981 1.201279 1.711143 14 1 0 -0.823451 1.359784 -1.170145 15 1 0 0.941243 1.249119 -1.085656 16 1 0 0.097425 3.636044 -1.067647 17 1 0 -0.898849 3.227213 0.394209 18 1 0 0.891384 3.250054 0.484417 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3133622 1.3688651 1.2718589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.8270503322 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 3.97D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 0.002489 Ang= 0.29 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999324 -0.000000 0.000000 0.036773 Ang= 4.21 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.914966144 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0058 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 0.019212737 -0.029189086 -0.006585827 2 6 -0.018927870 -0.008964904 0.008258704 3 6 -0.009535542 0.000996181 0.005617847 4 6 -0.010868782 -0.001899594 -0.001319190 5 6 -0.021335549 0.007182218 0.000223745 6 6 0.017692599 0.030823091 -0.001189162 7 1 0.001760669 -0.005038171 -0.002194994 8 1 0.000387805 -0.002906434 0.007891380 9 1 -0.009686866 -0.017919678 0.001482443 10 1 0.013676614 -0.016097257 0.002075173 11 1 0.004232537 0.003621935 -0.010069353 12 1 0.003420454 0.003590228 -0.000035071 13 1 0.003435422 -0.003286680 -0.001409283 14 1 0.008218914 -0.003070640 0.007446158 15 1 0.010267168 0.017157381 -0.007119502 16 1 0.002062221 0.005207432 0.001389611 17 1 -0.003070263 0.002787667 -0.007326256 18 1 -0.010942266 0.017006311 0.002863575 ------------------------------------------------------------------- Cartesian Forces: Max 0.030823091 RMS 0.010582371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021191815 RMS 0.006084551 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.19589497 RMS(Int)= 0.03015349 Iteration 2 RMS(Cart)= 0.04599035 RMS(Int)= 0.00069275 Iteration 3 RMS(Cart)= 0.00132170 RMS(Int)= 0.00000042 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 7 6 5 ITU= 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96540. Iteration 1 RMS(Cart)= 0.08900493 RMS(Int)= 0.00349875 Iteration 2 RMS(Cart)= 0.00427322 RMS(Int)= 0.00059556 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00059552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059552 ClnCor: largest displacement from symmetrization is 5.62D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84418 0.01836 0.04665 0.00000 0.07515 2.91933 R2 2.05515 0.00228 0.00856 0.00000 0.02067 2.07582 R3 2.05100 0.00533 0.01520 0.00000 0.01846 2.06946 R4 2.00672 0.02289 0.05567 0.00000 0.18742 2.19414 R5 2.83954 0.00236 0.01134 0.00000 0.03389 2.87343 R6 2.04084 0.01284 0.03207 0.00000 0.08284 2.12368 R7 2.03418 0.01216 0.03409 0.00000 0.14479 2.17898 R8 2.50206 0.00924 0.01478 0.00000 0.03550 2.53756 R9 2.04879 0.00252 0.00623 0.00000 0.00239 2.05118 R10 2.83954 0.00236 0.01134 0.00000 0.03389 2.87343 R11 2.04879 0.00252 0.00623 0.00000 0.00239 2.05118 R12 2.84418 0.01836 0.04665 0.00000 0.07515 2.91933 R13 2.03418 0.01216 0.03409 0.00000 0.14479 2.17898 R14 2.04084 0.01284 0.03207 0.00000 0.08284 2.12368 R15 2.05515 0.00228 0.00856 0.00000 0.02067 2.07582 R16 2.05100 0.00533 0.01520 0.00000 0.01846 2.06946 R17 2.00672 0.02289 0.05567 0.00000 0.18742 2.19414 A1 1.97573 -0.00448 -0.03329 0.00000 -0.03187 1.94387 A2 1.91908 0.00393 0.02115 0.00000 -0.01201 1.90707 A3 1.89455 0.00696 0.04508 0.00000 0.03829 1.93284 A4 1.92025 -0.00242 -0.04232 0.00000 0.00426 1.92451 A5 1.87688 -0.00090 0.00528 0.00000 -0.00957 1.86731 A6 1.87395 -0.00303 0.00455 0.00000 0.01330 1.88725 A7 1.98644 -0.00346 -0.00859 0.00000 -0.02493 1.96151 A8 1.86086 0.00533 0.04797 0.00000 0.01843 1.87930 A9 1.89916 0.00282 0.01052 0.00000 0.04310 1.94225 A10 1.92603 -0.00179 -0.01830 0.00000 0.04955 1.97558 A11 1.94628 -0.00157 -0.03130 0.00000 -0.06812 1.87816 A12 1.83723 -0.00080 0.00236 0.00000 -0.01430 1.82294 A13 2.19558 0.00030 -0.00577 0.00000 -0.03375 2.16183 A14 2.01999 0.00037 0.01104 0.00000 0.01420 2.03419 A15 2.06523 -0.00059 -0.00296 0.00000 0.01967 2.08490 A16 2.19558 0.00030 -0.00577 0.00000 -0.03375 2.16183 A17 2.06523 -0.00059 -0.00296 0.00000 0.01967 2.08490 A18 2.01999 0.00037 0.01104 0.00000 0.01420 2.03419 A19 1.98644 -0.00346 -0.00859 0.00000 -0.02493 1.96151 A20 1.94628 -0.00157 -0.03130 0.00000 -0.06812 1.87816 A21 1.92603 -0.00179 -0.01830 0.00000 0.04955 1.97558 A22 1.89916 0.00282 0.01052 0.00000 0.04310 1.94225 A23 1.86086 0.00533 0.04797 0.00000 0.01843 1.87930 A24 1.83723 -0.00080 0.00236 0.00000 -0.01430 1.82294 A25 1.97573 -0.00448 -0.03329 0.00000 -0.03187 1.94387 A26 1.91908 0.00393 0.02115 0.00000 -0.01201 1.90707 A27 1.89455 0.00696 0.04508 0.00000 0.03829 1.93284 A28 1.92025 -0.00242 -0.04232 0.00000 0.00426 1.92451 A29 1.87688 -0.00090 0.00528 0.00000 -0.00957 1.86731 A30 1.87395 -0.00303 0.00455 0.00000 0.01330 1.88725 D1 3.13964 0.00081 0.01000 0.00000 -0.04941 3.09022 D2 -1.01593 0.00015 0.01551 0.00000 0.01038 -1.00555 D3 0.95764 0.00320 0.04888 0.00000 0.02474 0.98238 D4 -0.98808 -0.00260 -0.05235 0.00000 -0.07449 -1.06256 D5 1.13954 -0.00326 -0.04684 0.00000 -0.01469 1.12485 D6 3.11312 -0.00021 -0.01348 0.00000 -0.00034 3.11278 D7 1.05716 0.00001 -0.00554 0.00000 -0.04268 1.01448 D8 -3.09840 -0.00065 -0.00003 0.00000 0.01711 -3.08129 D9 -1.12483 0.00239 0.03333 0.00000 0.03147 -1.09336 D10 -2.80815 0.00064 -0.16226 0.00000 -0.46019 3.01485 D11 0.25750 0.00200 -0.08383 0.00000 -0.31123 -0.05374 D12 1.38388 -0.00257 -0.20485 0.00000 -0.50282 0.88106 D13 -1.83365 -0.00121 -0.12643 0.00000 -0.35387 -2.18752 D14 -0.65154 0.00050 -0.17867 0.00000 -0.47247 -1.12401 D15 2.41411 0.00186 -0.10025 0.00000 -0.32352 2.09059 D16 -0.10269 0.00236 0.10843 0.00000 0.08828 -0.01441 D17 3.11662 0.00093 0.02821 0.00000 -0.06445 3.05218 D18 3.11662 0.00093 0.02821 0.00000 -0.06445 3.05218 D19 0.05275 -0.00050 -0.05201 0.00000 -0.21718 -0.16442 D20 -2.80815 0.00064 -0.16226 0.00000 -0.46019 3.01485 D21 -0.65154 0.00050 -0.17867 0.00000 -0.47247 -1.12401 D22 1.38388 -0.00257 -0.20485 0.00000 -0.50282 0.88106 D23 0.25750 0.00200 -0.08383 0.00000 -0.31123 -0.05374 D24 2.41411 0.00186 -0.10025 0.00000 -0.32352 2.09059 D25 -1.83365 -0.00121 -0.12643 0.00000 -0.35387 -2.18752 D26 3.13964 0.00081 0.01000 0.00000 -0.04941 3.09022 D27 -0.98808 -0.00260 -0.05235 0.00000 -0.07449 -1.06256 D28 1.05716 0.00001 -0.00554 0.00000 -0.04268 1.01448 D29 0.95764 0.00320 0.04888 0.00000 0.02474 0.98238 D30 3.11312 -0.00021 -0.01348 0.00000 -0.00034 3.11278 D31 -1.12483 0.00239 0.03333 0.00000 0.03147 -1.09336 D32 -1.01593 0.00015 0.01551 0.00000 0.01038 -1.00555 D33 1.13954 -0.00326 -0.04684 0.00000 -0.01469 1.12485 D34 -3.09840 -0.00065 -0.00003 0.00000 0.01711 -3.08129 Item Value Threshold Converged? Maximum Force 0.021192 0.000450 NO RMS Force 0.006085 0.000300 NO Maximum Displacement 0.258940 0.001800 NO RMS Displacement 0.089543 0.001200 NO Predicted change in Energy=-1.361271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012689 0.042038 0.010306 2 6 0 0.011714 -0.127580 1.545614 3 6 0 1.419625 -0.049270 2.114590 4 6 0 1.695425 -0.026169 3.428579 5 6 0 0.634721 -0.057159 4.517627 6 6 0 1.245082 -0.200833 5.929489 7 1 0 0.469038 -0.169165 6.706282 8 1 0 1.802386 -1.141699 5.988205 9 1 0 1.981300 0.669564 6.149762 10 1 0 0.013119 0.909753 4.426795 11 1 0 -0.113330 -0.885010 4.383415 12 1 0 2.729458 -0.053746 3.757502 13 1 0 2.227274 0.059848 1.397673 14 1 0 -0.686089 0.636255 1.984429 15 1 0 -0.436420 -1.141855 1.861812 16 1 0 -1.030112 -0.069037 -0.388650 17 1 0 0.391979 1.025496 -0.251072 18 1 0 0.643274 -0.766719 -0.503263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544842 0.000000 3 C 2.547130 1.520552 0.000000 4 C 3.821897 2.527988 1.342821 0.000000 5 C 4.554660 3.037427 2.527988 1.520552 0.000000 6 C 6.056212 4.554660 3.821897 2.547130 1.544842 7 H 6.716604 5.181059 4.690589 3.502543 2.197773 8 H 6.358538 4.896076 4.042871 2.794196 2.168471 9 H 6.485577 5.070788 4.137006 2.823226 2.237245 10 H 4.500996 3.062232 2.871285 2.168534 1.153065 11 H 4.471424 2.939805 2.862863 2.218314 1.123802 12 H 4.644354 3.504858 2.101153 1.085437 2.228391 13 H 2.634870 2.228391 1.085437 2.101153 3.504858 14 H 2.168807 1.123802 2.218314 2.862863 2.939805 15 H 2.238130 1.153065 2.168534 2.871285 3.062232 16 H 1.098478 2.197773 3.502543 4.690589 5.181059 17 H 1.095109 2.168471 2.794196 4.042871 4.896076 18 H 1.161089 2.237245 2.823226 4.137006 5.070788 6 7 8 9 10 6 C 0.000000 7 H 1.098478 0.000000 8 H 1.095109 1.799798 0.000000 9 H 1.161089 1.816622 1.827234 0.000000 10 H 2.238130 2.562809 3.138142 2.626794 0.000000 11 H 2.168807 2.499459 2.512212 3.150263 1.799734 12 H 2.634870 3.717274 2.649367 2.608798 2.958848 13 H 4.644354 5.596890 4.764161 4.797355 3.847129 14 H 4.471424 4.927363 5.038238 4.946319 2.555159 15 H 4.500996 5.023432 4.694611 5.245295 3.315164 16 H 6.716604 7.252278 7.059598 7.236364 5.023432 17 H 6.358538 7.059598 6.753855 6.604794 4.694611 18 H 6.485577 7.236364 6.604794 6.936567 5.245295 11 12 13 14 15 11 H 0.000000 12 H 3.027245 0.000000 13 H 3.909712 2.415343 0.000000 14 H 2.897832 3.909712 3.027245 0.000000 15 H 2.555159 3.847129 2.958848 1.799734 0.000000 16 H 4.927363 5.596890 3.717274 2.499459 2.562809 17 H 5.038238 4.764161 2.649367 2.512212 3.138142 18 H 4.946319 4.797355 2.608798 3.150263 2.626794 16 17 18 16 H 0.000000 17 H 1.799798 0.000000 18 H 1.816622 1.827234 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 -0.031519 3.027942 -0.178534 2 6 0 0.080379 1.516585 -0.478225 3 6 0 0.031519 0.670670 0.784360 4 6 0 -0.031519 -0.670670 0.784360 5 6 0 -0.080379 -1.516585 -0.478225 6 6 0 0.031519 -3.027942 -0.178534 7 1 0 -0.057735 -3.625680 -1.095811 8 1 0 0.989033 -3.228847 0.313471 9 1 0 -0.819397 -3.370101 0.533503 10 1 0 -1.065009 -1.270171 -1.025347 11 1 0 0.724350 -1.254861 -1.217714 12 1 0 0.020951 -1.207490 1.726297 13 1 0 -0.020951 1.207490 1.726297 14 1 0 -0.724350 1.254861 -1.217714 15 1 0 1.065009 1.270171 -1.025347 16 1 0 0.057735 3.625680 -1.095811 17 1 0 -0.989033 3.228847 0.313471 18 1 0 0.819397 3.370101 0.533503 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9839872 1.3560449 1.2599447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.9883661215 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.92D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000605 Ang= 0.07 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001644 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.911837667 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0071 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 0.015849239 -0.027961965 -0.005949614 2 6 -0.013109095 -0.015090992 0.004739988 3 6 -0.008549622 0.008869689 0.012267490 4 6 -0.011981585 -0.009778720 -0.007942102 5 6 -0.015133723 0.013840525 0.001210035 6 6 0.014474704 0.029304575 -0.000438848 7 1 0.004238225 -0.002389586 -0.002808275 8 1 -0.001174654 0.002290219 0.003377887 9 1 -0.021314225 -0.027018543 -0.006557704 10 1 0.015458530 -0.024242592 0.005701660 11 1 0.012487203 0.011077362 -0.003014747 12 1 0.000796015 0.004393661 -0.000261179 13 1 0.001202507 -0.004305176 -0.000159858 14 1 0.013532520 -0.009925324 -0.002466928 15 1 0.009741572 0.025358341 -0.011010662 16 1 0.004791417 0.002789379 0.000905966 17 1 -0.002237008 -0.002441272 -0.002659139 18 1 -0.019072023 0.025230419 0.015066030 ------------------------------------------------------------------- Cartesian Forces: Max 0.029304575 RMS 0.012526398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035012974 RMS 0.008219798 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 6 8 5 ITU= 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99493. Iteration 1 RMS(Cart)= 0.19776855 RMS(Int)= 0.02795514 Iteration 2 RMS(Cart)= 0.04268020 RMS(Int)= 0.00058525 Iteration 3 RMS(Cart)= 0.00118975 RMS(Int)= 0.00000143 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 4.18D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91933 -0.00757 -0.02669 0.00000 -0.02669 2.89264 R2 2.07582 -0.00505 -0.01175 0.00000 -0.01175 2.06408 R3 2.06946 -0.00238 -0.00270 0.00000 -0.00270 2.06676 R4 2.19414 -0.03501 -0.12910 0.00000 -0.12910 2.06504 R5 2.87343 -0.00817 -0.02203 0.00000 -0.02203 2.85140 R6 2.12368 -0.01611 -0.04937 0.00000 -0.04937 2.07431 R7 2.17898 -0.02911 -0.10893 0.00000 -0.10893 2.07005 R8 2.53756 -0.01099 -0.02009 0.00000 -0.02009 2.51747 R9 2.05118 0.00057 0.00404 0.00000 0.00404 2.05522 R10 2.87343 -0.00817 -0.02203 0.00000 -0.02203 2.85140 R11 2.05118 0.00057 0.00404 0.00000 0.00404 2.05522 R12 2.91933 -0.00757 -0.02669 0.00000 -0.02669 2.89264 R13 2.17898 -0.02911 -0.10893 0.00000 -0.10893 2.07005 R14 2.12368 -0.01611 -0.04937 0.00000 -0.04937 2.07431 R15 2.07582 -0.00505 -0.01175 0.00000 -0.01175 2.06408 R16 2.06946 -0.00238 -0.00270 0.00000 -0.00270 2.06676 R17 2.19414 -0.03501 -0.12910 0.00000 -0.12910 2.06504 A1 1.94387 0.00087 -0.00260 0.00000 -0.00261 1.94126 A2 1.90707 0.00416 0.03375 0.00000 0.03375 1.94082 A3 1.93284 0.00014 0.00836 0.00000 0.00836 1.94120 A4 1.92451 -0.00332 -0.04785 0.00000 -0.04785 1.87665 A5 1.86731 -0.00001 0.01496 0.00000 0.01496 1.88227 A6 1.88725 -0.00208 -0.00854 0.00000 -0.00854 1.87871 A7 1.96151 0.00382 0.01595 0.00000 0.01595 1.97746 A8 1.87930 0.00324 0.03110 0.00000 0.03110 1.91039 A9 1.94225 -0.00470 -0.03204 0.00000 -0.03204 1.91022 A10 1.97558 -0.00601 -0.06816 0.00000 -0.06816 1.90742 A11 1.87816 0.00226 0.03552 0.00000 0.03552 1.91368 A12 1.82294 0.00091 0.01666 0.00000 0.01665 1.83959 A13 2.16183 0.00431 0.02763 0.00000 0.02763 2.18946 A14 2.03419 -0.00169 -0.00275 0.00000 -0.00275 2.03144 A15 2.08490 -0.00253 -0.02263 0.00000 -0.02262 2.06227 A16 2.16183 0.00431 0.02763 0.00000 0.02763 2.18946 A17 2.08490 -0.00253 -0.02263 0.00000 -0.02262 2.06227 A18 2.03419 -0.00169 -0.00275 0.00000 -0.00275 2.03144 A19 1.96151 0.00382 0.01595 0.00000 0.01595 1.97746 A20 1.87816 0.00226 0.03552 0.00000 0.03552 1.91368 A21 1.97558 -0.00601 -0.06816 0.00000 -0.06816 1.90742 A22 1.94225 -0.00470 -0.03204 0.00000 -0.03204 1.91022 A23 1.87930 0.00324 0.03110 0.00000 0.03110 1.91039 A24 1.82294 0.00091 0.01666 0.00000 0.01665 1.83959 A25 1.94387 0.00087 -0.00260 0.00000 -0.00261 1.94126 A26 1.90707 0.00416 0.03375 0.00000 0.03375 1.94082 A27 1.93284 0.00014 0.00836 0.00000 0.00836 1.94120 A28 1.92451 -0.00332 -0.04785 0.00000 -0.04785 1.87665 A29 1.86731 -0.00001 0.01496 0.00000 0.01496 1.88227 A30 1.88725 -0.00208 -0.00854 0.00000 -0.00854 1.87871 D1 3.09022 0.00214 0.05947 0.00000 0.05947 -3.13349 D2 -1.00555 -0.00057 0.00566 0.00000 0.00566 -0.99989 D3 0.98238 -0.00010 0.02576 0.00000 0.02576 1.00814 D4 -1.06256 0.00135 0.02015 0.00000 0.02016 -1.04241 D5 1.12485 -0.00135 -0.03365 0.00000 -0.03365 1.09120 D6 3.11278 -0.00088 -0.01355 0.00000 -0.01355 3.09923 D7 1.01448 0.00149 0.03675 0.00000 0.03675 1.05124 D8 -3.08129 -0.00122 -0.01706 0.00000 -0.01706 -3.09835 D9 -1.09336 -0.00075 0.00305 0.00000 0.00305 -1.09032 D10 3.01485 0.00211 0.29063 0.00000 0.29063 -2.97771 D11 -0.05374 0.00089 0.22326 0.00000 0.22326 0.16952 D12 0.88106 -0.00057 0.28916 0.00000 0.28916 1.17022 D13 -2.18752 -0.00179 0.22178 0.00000 0.22179 -1.96574 D14 -1.12401 0.00022 0.28594 0.00000 0.28593 -0.83807 D15 2.09059 -0.00100 0.21856 0.00000 0.21856 2.30915 D16 -0.01441 0.00113 0.02392 0.00000 0.02391 0.00951 D17 3.05218 0.00243 0.09320 0.00000 0.09320 -3.13781 D18 3.05218 0.00243 0.09320 0.00000 0.09320 -3.13781 D19 -0.16442 0.00373 0.16248 0.00000 0.16248 -0.00194 D20 3.01485 0.00211 0.29063 0.00000 0.29063 -2.97771 D21 -1.12401 0.00022 0.28594 0.00000 0.28593 -0.83807 D22 0.88106 -0.00057 0.28916 0.00000 0.28916 1.17022 D23 -0.05374 0.00089 0.22326 0.00000 0.22326 0.16952 D24 2.09059 -0.00100 0.21856 0.00000 0.21856 2.30915 D25 -2.18752 -0.00179 0.22178 0.00000 0.22179 -1.96574 D26 3.09022 0.00214 0.05947 0.00000 0.05947 -3.13349 D27 -1.06256 0.00135 0.02015 0.00000 0.02016 -1.04241 D28 1.01448 0.00149 0.03675 0.00000 0.03675 1.05124 D29 0.98238 -0.00010 0.02576 0.00000 0.02576 1.00814 D30 3.11278 -0.00088 -0.01355 0.00000 -0.01355 3.09923 D31 -1.09336 -0.00075 0.00305 0.00000 0.00305 -1.09032 D32 -1.00555 -0.00057 0.00566 0.00000 0.00566 -0.99989 D33 1.12485 -0.00135 -0.03365 0.00000 -0.03365 1.09120 D34 -3.08129 -0.00122 -0.01706 0.00000 -0.01706 -3.09835 Item Value Threshold Converged? Maximum Force 0.035013 0.000450 NO RMS Force 0.008220 0.000300 NO Maximum Displacement 0.747574 0.001800 NO RMS Displacement 0.227619 0.001200 NO Predicted change in Energy=-4.397826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001809 -0.007799 0.003790 2 6 0 -0.000017 0.063795 1.532831 3 6 0 1.384951 0.025805 2.130479 4 6 0 1.663778 -0.104182 3.426662 5 6 0 0.645374 -0.248582 4.530638 6 6 0 1.253404 -0.150147 5.931960 7 1 0 0.489335 -0.267156 6.703675 8 1 0 2.005321 -0.927981 6.092378 9 1 0 1.739080 0.816666 6.085412 10 1 0 -0.132499 0.514153 4.416191 11 1 0 0.128188 -1.210806 4.423226 12 1 0 2.708594 -0.113686 3.728470 13 1 0 2.214877 0.118316 1.433712 14 1 0 -0.509567 0.980560 1.856549 15 1 0 -0.598348 -0.759872 1.937208 16 1 0 -1.018856 0.030351 -0.392691 17 1 0 0.553076 0.827895 -0.431937 18 1 0 0.460872 -0.932622 -0.349457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530717 0.000000 3 C 2.539101 1.508894 0.000000 4 C 3.807823 2.526465 1.332190 0.000000 5 C 4.579210 3.082362 2.526465 1.508894 0.000000 6 C 6.061271 4.579210 3.807823 2.539101 1.530717 7 H 6.722867 5.204481 4.669269 3.484923 2.178711 8 H 6.476589 5.078826 4.122040 2.810932 2.179466 9 H 6.379386 4.931255 4.048749 2.814709 2.179053 10 H 4.445087 2.921325 2.786686 2.141989 1.095422 11 H 4.582089 3.161555 2.892291 2.139110 1.097676 12 H 4.607682 3.491261 2.079679 1.087575 2.217781 13 H 2.640886 2.217781 1.087575 2.079679 3.491261 14 H 2.160413 1.097676 2.139110 2.892291 3.161555 15 H 2.158605 1.095422 2.141989 2.786686 2.921325 16 H 1.092262 2.178711 3.484923 4.669269 5.204481 17 H 1.093681 2.179466 2.810932 4.122040 5.078826 18 H 1.092774 2.179053 2.814709 4.048749 4.931255 6 7 8 9 10 6 C 0.000000 7 H 1.092262 0.000000 8 H 1.093681 1.763118 0.000000 9 H 1.092774 1.766007 1.764858 0.000000 10 H 2.158605 2.495938 3.075651 2.525990 0.000000 11 H 2.160413 2.494263 2.527783 3.077089 1.744561 12 H 2.640886 3.714904 2.597255 2.713060 2.989809 13 H 4.607682 5.558650 4.779312 4.727832 3.816025 14 H 4.582089 5.103845 5.282939 4.792345 2.628970 15 H 4.445087 4.913760 4.906404 5.015640 2.825865 16 H 6.722867 7.260961 7.219429 7.084513 4.913760 17 H 6.476589 7.219429 6.910775 6.624393 4.906404 18 H 6.379386 7.084513 6.624393 6.789798 5.015640 11 12 13 14 15 11 H 0.000000 12 H 2.888746 0.000000 13 H 3.880468 2.358706 0.000000 14 H 3.434625 3.880468 2.888746 0.000000 15 H 2.628970 3.816025 2.989809 1.744561 0.000000 16 H 5.103845 5.558650 3.714904 2.494263 2.495938 17 H 5.282939 4.779312 2.597255 2.527783 3.075651 18 H 4.792345 4.727832 2.713060 3.077089 2.525990 16 17 18 16 H 0.000000 17 H 1.763118 0.000000 18 H 1.766007 1.764858 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.040559 3.030364 -0.163578 2 6 0 -0.099677 1.537954 -0.473641 3 6 0 -0.040559 0.664859 0.755575 4 6 0 0.040559 -0.664859 0.755575 5 6 0 0.099677 -1.537954 -0.473641 6 6 0 -0.040559 -3.030364 -0.163578 7 1 0 0.014997 -3.630449 -1.074538 8 1 0 0.754905 -3.371916 0.504792 9 1 0 -0.995851 -3.245554 0.321464 10 1 0 -0.683683 -1.236510 -1.177507 11 1 0 1.047222 -1.361062 -0.998770 12 1 0 0.072743 -1.177107 1.714421 13 1 0 -0.072743 1.177107 1.714421 14 1 0 -1.047222 1.361062 -0.998770 15 1 0 0.683683 1.236510 -1.177507 16 1 0 -0.014997 3.630449 -1.074538 17 1 0 -0.754905 3.371916 0.504792 18 1 0 0.995851 3.245554 0.321464 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6009864 1.3486680 1.2584618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.7507781539 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.86D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000601 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.923550606 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0051 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 -0.000500841 0.000811414 0.000015114 2 6 0.000617911 -0.000117841 -0.000139947 3 6 0.000215760 0.000245677 0.000095557 4 6 0.000178960 -0.000228201 -0.000178714 5 6 0.000609557 0.000172188 -0.000118649 6 6 -0.000393893 -0.000851029 0.000173383 7 1 -0.000008630 0.000256254 -0.000002143 8 1 -0.000024057 0.000195528 -0.000348432 9 1 0.000001037 0.000184678 -0.000122538 10 1 -0.000298065 0.000099294 -0.000031246 11 1 0.000061039 0.000029922 0.000448820 12 1 -0.000140585 -0.000222522 0.000033561 13 1 -0.000160478 0.000209192 0.000029866 14 1 -0.000122569 -0.000032646 -0.000435857 15 1 -0.000250676 -0.000123589 0.000146851 16 1 0.000014683 -0.000255986 0.000000868 17 1 0.000134930 -0.000190619 0.000325074 18 1 0.000065918 -0.000181713 0.000108432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851029 RMS 0.000278356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457291 RMS 0.000167589 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 7 5 9 ITU= 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14376 0.00000 0.00353 0.00353 0.00646 Eigenvalues --- 0.01598 0.01689 0.03196 0.03971 0.03989 Eigenvalues --- 0.05376 0.05376 0.05466 0.05467 0.05484 Eigenvalues --- 0.06868 0.09522 0.11150 0.12948 0.13933 Eigenvalues --- 0.15873 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.21673 0.21762 0.21907 Eigenvalues --- 0.22000 0.24193 0.29313 0.31435 0.31446 Eigenvalues --- 0.33162 0.33657 0.33837 0.33842 0.34062 Eigenvalues --- 0.34129 0.34274 0.34415 0.34545 0.34715 Eigenvalues --- 0.35050 0.35124 0.58653 RFO step: Lambda=-1.43768961D-01 EMin=-1.43755676D-01 I= 1 Eig= -1.44D-01 Dot1= -8.29D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.29D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.24D-04. Quartic linear search produced a step of -0.00591. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11525622 RMS(Int)= 0.00650700 Iteration 2 RMS(Cart)= 0.00580124 RMS(Int)= 0.00304489 Iteration 3 RMS(Cart)= 0.00002271 RMS(Int)= 0.00304480 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00304480 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 -0.00046 -0.00000 -0.16274 -0.16274 2.72989 R2 2.06408 -0.00002 -0.00000 -0.00931 -0.00931 2.05477 R3 2.06676 -0.00021 -0.00000 -0.05456 -0.05456 2.01220 R4 2.06504 0.00015 -0.00000 -0.03854 -0.03855 2.02650 R5 2.85140 0.00003 -0.00000 -0.00047 -0.00047 2.85093 R6 2.07431 -0.00010 -0.00000 -0.05725 -0.05725 2.01706 R7 2.07005 0.00028 -0.00000 0.02545 0.02545 2.09549 R8 2.51747 -0.00011 -0.00000 -0.03148 -0.03148 2.48600 R9 2.05522 -0.00012 0.00000 -0.03170 -0.03170 2.02352 R10 2.85140 0.00003 -0.00000 -0.00047 -0.00047 2.85093 R11 2.05522 -0.00012 0.00000 -0.03170 -0.03170 2.02352 R12 2.89264 -0.00046 -0.00000 -0.16274 -0.16274 2.72989 R13 2.07005 0.00028 -0.00000 0.02545 0.02545 2.09549 R14 2.07431 -0.00010 -0.00000 -0.05725 -0.05725 2.01706 R15 2.06408 -0.00002 -0.00000 -0.00931 -0.00931 2.05477 R16 2.06676 -0.00021 -0.00000 -0.05456 -0.05456 2.01220 R17 2.06504 0.00015 -0.00000 -0.03854 -0.03855 2.02650 A1 1.94126 0.00017 -0.00000 0.08190 0.08362 2.02488 A2 1.94082 -0.00031 0.00000 -0.10776 -0.11154 1.82928 A3 1.94120 -0.00025 0.00000 -0.12562 -0.12927 1.81193 A4 1.87665 0.00025 -0.00000 0.10829 0.10978 1.98644 A5 1.88227 -0.00001 0.00000 -0.00305 -0.00091 1.88136 A6 1.87871 0.00017 -0.00000 0.05576 0.04271 1.92142 A7 1.97746 -0.00004 0.00000 0.01307 0.01395 1.99141 A8 1.91039 -0.00033 0.00000 -0.14819 -0.14815 1.76225 A9 1.91022 0.00005 -0.00000 -0.00329 -0.00422 1.90600 A10 1.90742 0.00029 -0.00000 0.10929 0.10867 2.01609 A11 1.91368 0.00003 0.00000 0.02681 0.02556 1.93924 A12 1.83959 0.00001 0.00000 0.00115 -0.00468 1.83491 A13 2.18946 0.00004 0.00000 -0.01436 -0.01454 2.17492 A14 2.03144 -0.00012 -0.00000 -0.01802 -0.01819 2.01325 A15 2.06227 0.00008 -0.00000 0.03255 0.03236 2.09463 A16 2.18946 0.00004 0.00000 -0.01436 -0.01454 2.17492 A17 2.06227 0.00008 -0.00000 0.03255 0.03236 2.09463 A18 2.03144 -0.00012 -0.00000 -0.01802 -0.01819 2.01325 A19 1.97746 -0.00004 0.00000 0.01307 0.01395 1.99141 A20 1.91368 0.00003 0.00000 0.02681 0.02556 1.93924 A21 1.90742 0.00029 -0.00000 0.10929 0.10867 2.01609 A22 1.91022 0.00005 -0.00000 -0.00329 -0.00422 1.90600 A23 1.91039 -0.00033 0.00000 -0.14819 -0.14815 1.76225 A24 1.83959 0.00001 0.00000 0.00115 -0.00468 1.83491 A25 1.94126 0.00017 -0.00000 0.08190 0.08362 2.02488 A26 1.94082 -0.00031 0.00000 -0.10776 -0.11154 1.82928 A27 1.94120 -0.00025 0.00000 -0.12562 -0.12927 1.81193 A28 1.87665 0.00025 -0.00000 0.10829 0.10978 1.98644 A29 1.88227 -0.00001 0.00000 -0.00305 -0.00091 1.88136 A30 1.87871 0.00017 -0.00000 0.05576 0.04271 1.92142 D1 -3.13349 -0.00012 0.00000 -0.05072 -0.05099 3.09870 D2 -0.99989 -0.00001 0.00000 -0.00935 -0.01054 -1.01043 D3 1.00814 -0.00016 0.00000 -0.09203 -0.09116 0.91698 D4 -1.04241 0.00010 0.00000 0.06888 0.06450 -0.97791 D5 1.09120 0.00021 -0.00000 0.11024 0.10495 1.19614 D6 3.09923 0.00006 -0.00000 0.02757 0.02432 3.12355 D7 1.05124 -0.00005 0.00000 -0.01730 -0.01287 1.03837 D8 -3.09835 0.00005 -0.00000 0.02407 0.02758 -3.07076 D9 -1.09032 -0.00009 0.00000 -0.05861 -0.05304 -1.14336 D10 -2.97771 0.00001 0.00001 -0.00713 -0.00787 -2.98558 D11 0.16952 -0.00004 0.00001 -0.04336 -0.04370 0.12582 D12 1.17022 0.00024 0.00001 0.09474 0.09602 1.26624 D13 -1.96574 0.00020 0.00001 0.05851 0.06019 -1.90555 D14 -0.83807 0.00006 0.00001 0.01757 0.01646 -0.82162 D15 2.30915 0.00002 0.00001 -0.01866 -0.01937 2.28978 D16 0.00951 -0.00016 0.00000 -0.10287 -0.10345 -0.09394 D17 -3.13781 -0.00012 0.00000 -0.06621 -0.06621 3.07916 D18 -3.13781 -0.00012 0.00000 -0.06621 -0.06621 3.07916 D19 -0.00194 -0.00008 0.00000 -0.02956 -0.02898 -0.03092 D20 -2.97771 0.00001 0.00001 -0.00713 -0.00787 -2.98558 D21 -0.83807 0.00006 0.00001 0.01757 0.01646 -0.82162 D22 1.17022 0.00024 0.00001 0.09474 0.09602 1.26624 D23 0.16952 -0.00004 0.00001 -0.04336 -0.04370 0.12582 D24 2.30915 0.00002 0.00001 -0.01866 -0.01937 2.28978 D25 -1.96574 0.00020 0.00001 0.05851 0.06019 -1.90555 D26 -3.13349 -0.00012 0.00000 -0.05072 -0.05099 3.09870 D27 -1.04241 0.00010 0.00000 0.06888 0.06450 -0.97791 D28 1.05124 -0.00005 0.00000 -0.01730 -0.01287 1.03837 D29 1.00814 -0.00016 0.00000 -0.09203 -0.09116 0.91698 D30 3.09923 0.00006 -0.00000 0.02757 0.02432 3.12355 D31 -1.09032 -0.00009 0.00000 -0.05861 -0.05304 -1.14336 D32 -0.99989 -0.00001 0.00000 -0.00935 -0.01054 -1.01043 D33 1.09120 0.00021 -0.00000 0.11024 0.10495 1.19614 D34 -3.09835 0.00005 -0.00000 0.02407 0.02758 -3.07076 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.465956 0.001800 NO RMS Displacement 0.116589 0.001200 NO Predicted change in Energy=-2.660644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008357 0.022667 0.106287 2 6 0 0.025533 0.032994 1.550450 3 6 0 1.416750 0.041335 2.133934 4 6 0 1.692683 -0.117024 3.410418 5 6 0 0.658958 -0.216048 4.504774 6 6 0 1.208740 -0.182880 5.840252 7 1 0 0.487719 -0.210408 6.653683 8 1 0 1.914337 -0.979993 5.863995 9 1 0 1.716974 0.760370 5.884608 10 1 0 -0.105687 0.580841 4.405182 11 1 0 0.107321 -1.129338 4.534848 12 1 0 2.711617 -0.155587 3.737376 13 1 0 2.210499 0.160156 1.425091 14 1 0 -0.566640 0.895641 1.761347 15 1 0 -0.563833 -0.823845 1.935297 16 1 0 -0.995395 -0.025429 -0.347300 17 1 0 0.557716 0.876084 -0.185364 18 1 0 0.516821 -0.874828 -0.155783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444598 0.000000 3 C 2.478433 1.508645 0.000000 4 C 3.718915 2.502274 1.315533 0.000000 5 C 4.455219 3.031712 2.502274 1.508645 0.000000 6 C 5.865315 4.455219 3.718915 2.478433 1.444598 7 H 6.570297 5.129897 4.621103 3.461131 2.155728 8 H 6.152502 4.816679 3.899238 2.610343 2.001767 9 H 6.075358 4.709032 3.830757 2.625268 1.994176 10 H 4.336072 2.909784 2.787013 2.170415 1.108888 11 H 4.577406 3.203800 2.974805 2.191460 1.067382 12 H 4.540356 3.468898 2.070383 1.070801 2.192251 13 H 2.584854 2.192251 1.070801 2.070383 3.468898 14 H 1.952687 1.067382 2.191460 2.974805 3.203800 15 H 2.090553 1.108888 2.170415 2.787013 2.909784 16 H 1.087336 2.155728 3.461131 4.621103 5.129897 17 H 1.064809 2.001767 2.610343 3.899238 4.816679 18 H 1.072376 1.994176 2.625268 3.830757 4.709032 6 7 8 9 10 6 C 0.000000 7 H 1.087336 0.000000 8 H 1.064809 1.803082 0.000000 9 H 1.072376 1.744980 1.751640 0.000000 10 H 2.090553 2.456412 2.940210 2.354364 0.000000 11 H 1.952687 2.340639 2.248164 2.825568 1.728264 12 H 2.584854 3.667911 2.416156 2.537498 2.987556 13 H 4.540356 5.517559 4.592550 4.526712 3.797714 14 H 4.577406 5.125424 5.148298 4.715345 2.702118 15 H 4.336072 4.872908 4.647621 4.827927 2.878085 16 H 6.570297 7.158743 6.925166 6.841865 4.872908 17 H 6.152502 6.925166 6.471490 6.180763 4.647621 18 H 6.075358 6.841865 6.180763 6.371857 4.827927 11 12 13 14 15 11 H 0.000000 12 H 2.892492 0.000000 13 H 3.969476 2.386938 0.000000 14 H 3.499581 3.969476 2.892492 0.000000 15 H 2.702118 3.797714 2.987556 1.728264 0.000000 16 H 5.125424 5.517559 3.667911 2.340639 2.456412 17 H 5.148298 4.592550 2.416156 2.248164 2.940210 18 H 4.715345 4.526712 2.537498 2.825568 2.354364 16 17 18 16 H 0.000000 17 H 1.803082 0.000000 18 H 1.744980 1.751640 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 -0.072480 2.931762 -0.194951 2 6 0 -0.108970 1.511934 -0.458807 3 6 0 -0.072480 0.653761 0.781441 4 6 0 0.072480 -0.653761 0.781441 5 6 0 0.108970 -1.511934 -0.458807 6 6 0 0.072480 -2.931762 -0.194951 7 1 0 0.055476 -3.578942 -1.068547 8 1 0 0.896726 -3.109008 0.455450 9 1 0 -0.850243 -3.070379 0.333592 10 1 0 -0.715981 -1.248284 -1.151322 11 1 0 0.998596 -1.436862 -1.043814 12 1 0 0.145747 -1.184536 1.708546 13 1 0 -0.145747 1.184536 1.708546 14 1 0 -0.998596 1.436862 -1.043814 15 1 0 0.715981 1.248284 -1.151322 16 1 0 -0.055476 3.578942 -1.068547 17 1 0 -0.896726 3.109008 0.455450 18 1 0 0.850243 3.070379 0.333592 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4650489 1.4335086 1.3279195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.1391582463 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 4.50D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999891 -0.000000 -0.000000 -0.014784 Ang= -1.69 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -235.893195818 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0022 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 0.010188723 -0.021919297 -0.030669191 2 6 -0.020011622 -0.011976202 0.041093778 3 6 -0.017630964 0.001352297 -0.009675738 4 6 -0.012058447 -0.002666813 0.015930521 5 6 -0.035800357 0.009505094 -0.029335655 6 6 0.019781215 0.023246233 0.024355309 7 1 -0.001702130 -0.005653327 -0.000324113 8 1 0.014859701 -0.012767173 0.016894289 9 1 0.015533938 0.010720696 0.015951749 10 1 0.005127441 -0.004934134 -0.005271225 11 1 -0.013491819 -0.019322205 -0.021660633 12 1 0.011706715 0.000897669 0.002034138 13 1 0.009926557 0.000060156 -0.006591702 14 1 -0.005209476 0.018494194 0.025600507 15 1 0.006378316 0.005443558 0.002847263 16 1 -0.001899272 0.005493873 0.001082834 17 1 0.005659831 0.013675687 -0.021217218 18 1 0.008641647 -0.009650309 -0.021044912 ------------------------------------------------------------------- Cartesian Forces: Max 0.041093778 RMS 0.015780457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071385534 RMS 0.015204291 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 7 5 10 9 ITU= 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00353 0.00353 0.00646 0.01629 Eigenvalues --- 0.01666 0.03013 0.03913 0.03917 0.05273 Eigenvalues --- 0.05316 0.05470 0.05513 0.06583 0.06616 Eigenvalues --- 0.09395 0.09911 0.12412 0.12963 0.15390 Eigenvalues --- 0.15974 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16996 0.21589 0.21863 0.22001 Eigenvalues --- 0.22025 0.29313 0.31446 0.31461 0.33145 Eigenvalues --- 0.33646 0.33837 0.33842 0.34065 0.34129 Eigenvalues --- 0.34250 0.34415 0.34545 0.34769 0.35034 Eigenvalues --- 0.35124 0.39125 0.58952 RFO step: Lambda=-2.83951847D-04 EMin= 1.08399287D-06 Quartic linear search produced a step of -0.98520. Iteration 1 RMS(Cart)= 0.19872171 RMS(Int)= 0.03745579 Iteration 2 RMS(Cart)= 0.08146807 RMS(Int)= 0.00232321 Iteration 3 RMS(Cart)= 0.00423690 RMS(Int)= 0.00017934 Iteration 4 RMS(Cart)= 0.00000831 RMS(Int)= 0.00017928 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017928 ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72989 0.07139 0.16033 -0.00284 0.15749 2.88739 R2 2.05477 0.00103 0.00917 0.00127 0.01044 2.06521 R3 2.01220 0.01978 0.05375 0.00023 0.05398 2.06618 R4 2.02650 0.01745 0.03798 -0.00160 0.03637 2.06287 R5 2.85093 -0.00256 0.00046 0.00254 0.00300 2.85393 R6 2.01706 0.02290 0.05640 0.00062 0.05702 2.07408 R7 2.09549 -0.00661 -0.02507 -0.00312 -0.02819 2.06731 R8 2.48600 0.01897 0.03101 -0.00054 0.03047 2.51647 R9 2.02352 0.01173 0.03123 0.00008 0.03131 2.05483 R10 2.85093 -0.00256 0.00046 0.00254 0.00300 2.85393 R11 2.02352 0.01173 0.03123 0.00008 0.03131 2.05483 R12 2.72989 0.07139 0.16033 -0.00284 0.15749 2.88739 R13 2.09549 -0.00661 -0.02507 -0.00312 -0.02819 2.06731 R14 2.01706 0.02290 0.05640 0.00062 0.05702 2.07408 R15 2.05477 0.00103 0.00917 0.00127 0.01044 2.06521 R16 2.01220 0.01978 0.05375 0.00023 0.05398 2.06618 R17 2.02650 0.01745 0.03798 -0.00160 0.03637 2.06287 A1 2.02488 -0.01235 -0.08238 -0.00199 -0.08442 1.94047 A2 1.82928 0.02137 0.10989 0.00128 0.11093 1.94021 A3 1.81193 0.02578 0.12736 0.00134 0.12854 1.94047 A4 1.98644 -0.01094 -0.10816 -0.00813 -0.11641 1.87003 A5 1.88136 -0.00710 0.00090 0.00476 0.00570 1.88706 A6 1.92142 -0.01410 -0.04208 0.00378 -0.03863 1.88279 A7 1.99141 -0.00729 -0.01374 -0.00281 -0.01652 1.97488 A8 1.76225 0.02064 0.14595 -0.00243 0.14332 1.90557 A9 1.90600 0.00391 0.00416 -0.00084 0.00324 1.90923 A10 2.01609 -0.01231 -0.10706 -0.00561 -0.11220 1.90389 A11 1.93924 -0.00044 -0.02519 0.00419 -0.02088 1.91837 A12 1.83491 -0.00230 0.00462 0.00774 0.01260 1.84750 A13 2.17492 0.00324 0.01432 0.00846 0.02262 2.19753 A14 2.01325 0.00020 0.01792 -0.00395 0.01380 2.02705 A15 2.09463 -0.00343 -0.03188 -0.00414 -0.03618 2.05845 A16 2.17492 0.00324 0.01432 0.00846 0.02262 2.19753 A17 2.09463 -0.00343 -0.03188 -0.00414 -0.03618 2.05845 A18 2.01325 0.00020 0.01792 -0.00395 0.01380 2.02705 A19 1.99141 -0.00729 -0.01374 -0.00281 -0.01652 1.97488 A20 1.93924 -0.00044 -0.02519 0.00419 -0.02088 1.91837 A21 2.01609 -0.01231 -0.10706 -0.00561 -0.11220 1.90389 A22 1.90600 0.00391 0.00416 -0.00084 0.00324 1.90923 A23 1.76225 0.02064 0.14595 -0.00243 0.14332 1.90557 A24 1.83491 -0.00230 0.00462 0.00774 0.01260 1.84750 A25 2.02488 -0.01235 -0.08238 -0.00199 -0.08442 1.94047 A26 1.82928 0.02137 0.10989 0.00128 0.11093 1.94021 A27 1.81193 0.02578 0.12736 0.00134 0.12854 1.94047 A28 1.98644 -0.01094 -0.10816 -0.00813 -0.11641 1.87003 A29 1.88136 -0.00710 0.00090 0.00476 0.00570 1.88706 A30 1.92142 -0.01410 -0.04208 0.00378 -0.03863 1.88279 D1 3.09870 0.00328 0.05023 0.01459 0.06495 -3.11953 D2 -1.01043 -0.00176 0.01038 0.00456 0.01472 -0.99571 D3 0.91698 0.00615 0.08981 0.01179 0.10159 1.01856 D4 -0.97791 -0.00240 -0.06354 0.00360 -0.05983 -1.03774 D5 1.19614 -0.00745 -0.10340 -0.00643 -0.11006 1.08608 D6 3.12355 0.00047 -0.02396 0.00081 -0.02320 3.10035 D7 1.03837 0.00107 0.01268 0.00886 0.02180 1.06016 D8 -3.07076 -0.00397 -0.02717 -0.00117 -0.02843 -3.09920 D9 -1.14336 0.00395 0.05226 0.00606 0.05843 -1.08493 D10 -2.98558 0.00441 0.00776 0.27249 0.28036 -2.70522 D11 0.12582 0.00482 0.04306 0.28667 0.32999 0.45581 D12 1.26624 -0.00848 -0.09460 0.28197 0.18696 1.45320 D13 -1.90555 -0.00808 -0.05930 0.29615 0.23659 -1.66895 D14 -0.82162 0.00369 -0.01621 0.27256 0.25642 -0.56520 D15 2.28978 0.00410 0.01909 0.28674 0.30605 2.59583 D16 -0.09394 0.00211 0.10192 0.02081 0.12249 0.02855 D17 3.07916 0.00162 0.06523 0.00600 0.07123 -3.13279 D18 3.07916 0.00162 0.06523 0.00600 0.07123 -3.13279 D19 -0.03092 0.00114 0.02855 -0.00881 0.01997 -0.01095 D20 -2.98558 0.00441 0.00776 0.27249 0.28036 -2.70522 D21 -0.82162 0.00369 -0.01621 0.27256 0.25642 -0.56520 D22 1.26624 -0.00848 -0.09460 0.28197 0.18696 1.45320 D23 0.12582 0.00482 0.04306 0.28667 0.32999 0.45581 D24 2.28978 0.00410 0.01909 0.28674 0.30605 2.59583 D25 -1.90555 -0.00808 -0.05930 0.29615 0.23659 -1.66895 D26 3.09870 0.00328 0.05023 0.01459 0.06495 -3.11953 D27 -0.97791 -0.00240 -0.06354 0.00360 -0.05983 -1.03774 D28 1.03837 0.00107 0.01268 0.00886 0.02180 1.06016 D29 0.91698 0.00615 0.08981 0.01179 0.10159 1.01856 D30 3.12355 0.00047 -0.02396 0.00081 -0.02320 3.10035 D31 -1.14336 0.00395 0.05226 0.00606 0.05843 -1.08493 D32 -1.01043 -0.00176 0.01038 0.00456 0.01472 -0.99571 D33 1.19614 -0.00745 -0.10340 -0.00643 -0.11006 1.08608 D34 -3.07076 -0.00397 -0.02717 -0.00117 -0.02843 -3.09920 Item Value Threshold Converged? Maximum Force 0.071386 0.000450 NO RMS Force 0.015204 0.000300 NO Maximum Displacement 0.784026 0.001800 NO RMS Displacement 0.252203 0.001200 NO Predicted change in Energy=-2.008094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024546 -0.048786 0.047447 2 6 0 0.020978 0.242336 1.546706 3 6 0 1.403066 0.097487 2.138020 4 6 0 1.683318 -0.174196 3.411188 5 6 0 0.674031 -0.424924 4.506302 6 6 0 1.211632 -0.112015 5.901893 7 1 0 0.464122 -0.325483 6.670013 8 1 0 2.091745 -0.718896 6.131156 9 1 0 1.496950 0.938109 5.988350 10 1 0 -0.228369 0.165953 4.323779 11 1 0 0.357406 -1.475156 4.468943 12 1 0 2.729634 -0.241708 3.699360 13 1 0 2.234940 0.248157 1.454162 14 1 0 -0.341435 1.262503 1.727120 15 1 0 -0.677980 -0.419442 2.066594 16 1 0 -1.033217 0.086926 -0.350691 17 1 0 0.633924 0.626216 -0.505955 18 1 0 0.289554 -1.072371 -0.165292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527940 0.000000 3 C 2.535738 1.510232 0.000000 4 C 3.774557 2.532424 1.331657 0.000000 5 C 4.528894 3.103373 2.532424 1.510232 0.000000 6 C 5.983868 4.528894 3.774557 2.535738 1.527940 7 H 6.646333 5.173690 4.647525 3.482710 2.176142 8 H 6.476052 5.121447 4.133509 2.803878 2.176346 9 H 6.211542 4.731892 3.942145 2.813134 2.175207 10 H 4.286568 2.789291 2.728335 2.145477 1.093972 11 H 4.661550 3.406235 2.999969 2.137613 1.097558 12 H 4.578121 3.493571 2.076685 1.087372 2.215904 13 H 2.678115 2.215904 1.087372 2.076685 3.493571 14 H 2.154345 1.097558 2.137613 2.999969 3.406235 15 H 2.154371 1.093972 2.145477 2.728335 2.789291 16 H 1.092863 2.176142 3.482710 4.647525 5.173690 17 H 1.093373 2.176346 2.803878 4.133509 5.121447 18 H 1.091623 2.175207 2.813134 3.942145 4.731892 6 7 8 9 10 6 C 0.000000 7 H 1.092863 0.000000 8 H 1.093373 1.759062 0.000000 9 H 1.091623 1.768634 1.766307 0.000000 10 H 2.154371 2.495169 3.071237 2.518681 0.000000 11 H 2.154345 2.485527 2.518494 3.070995 1.748555 12 H 2.678115 3.736889 2.558953 2.854988 3.050552 13 H 4.578121 5.538047 4.778071 4.645377 3.782770 14 H 4.661550 5.253838 5.407572 4.652201 2.820965 15 H 4.286568 4.743911 4.927648 4.685450 2.374810 16 H 6.646333 7.190438 7.240793 6.878205 4.743911 17 H 6.476052 7.240793 6.927178 6.558818 4.927648 18 H 6.211542 6.878205 6.558818 6.585374 4.685450 11 12 13 14 15 11 H 0.000000 12 H 2.782286 0.000000 13 H 3.947638 2.350660 0.000000 14 H 3.937099 3.947638 2.782286 0.000000 15 H 2.820965 3.782770 3.050552 1.748555 0.000000 16 H 5.253838 5.538047 3.736889 2.485527 2.495169 17 H 5.407572 4.778071 2.558953 2.518494 3.071237 18 H 4.652201 4.645377 2.854988 3.070995 2.518681 16 17 18 16 H 0.000000 17 H 1.759062 0.000000 18 H 1.768634 1.766307 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.210339 2.984531 -0.199000 2 6 0 -0.210339 1.537364 -0.450676 3 6 0 -0.082827 0.660657 0.772405 4 6 0 0.082827 -0.660657 0.772405 5 6 0 0.210339 -1.537364 -0.450676 6 6 0 -0.210339 -2.984531 -0.199000 7 1 0 -0.084465 -3.594227 -1.097207 8 1 0 0.396299 -3.440843 0.587916 9 1 0 -1.256363 -3.043574 0.107575 10 1 0 -0.385044 -1.123241 -1.269698 11 1 0 1.251350 -1.519642 -0.797973 12 1 0 0.151427 -1.165535 1.733014 13 1 0 -0.151427 1.165535 1.733014 14 1 0 -1.251350 1.519642 -0.797973 15 1 0 0.385044 1.123241 -1.269698 16 1 0 0.084465 3.594227 -1.097207 17 1 0 -0.396299 3.440843 0.587916 18 1 0 1.256363 3.043574 0.107575 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7640557 1.3703699 1.2842078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 229.0760371361 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 9.94D-06 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999840 -0.000000 0.000000 0.017914 Ang= 2.05 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999485 0.000000 -0.000000 0.032093 Ang= 3.68 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.924032874 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0050 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 -0.000843654 0.001478191 -0.001692267 2 6 0.001081103 -0.000748524 0.001618870 3 6 -0.001262724 0.001346751 0.000351333 4 6 -0.001178372 -0.001454832 0.000162942 5 6 0.000270093 0.000808349 -0.001903532 6 6 0.000037628 -0.001513879 0.001862075 7 1 -0.000134911 0.000767224 -0.000263534 8 1 0.000571969 0.000434429 -0.000397044 9 1 0.000288452 0.000631799 0.000321651 10 1 0.000164073 -0.000427896 0.000122984 11 1 0.000112657 -0.000263137 0.000491417 12 1 0.000124034 -0.000515998 0.000494032 13 1 -0.000129561 0.000515753 -0.000492868 14 1 -0.000117478 0.000262924 -0.000490401 15 1 0.000063803 0.000437985 -0.000170991 16 1 0.000048091 -0.000771068 0.000281825 17 1 0.000717952 -0.000377317 0.000125291 18 1 0.000186844 -0.000610755 -0.000421784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903532 RMS 0.000785327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525306 RMS 0.000668581 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 9 11 DE= -4.82D-04 DEPred=-2.01D-03 R= 2.40D-01 Trust test= 2.40D-01 RLast= 9.82D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00091 0.00197 0.00353 0.00384 0.00646 Eigenvalues --- 0.01598 0.01785 0.03702 0.04004 0.04012 Eigenvalues --- 0.05285 0.05399 0.05458 0.05459 0.05506 Eigenvalues --- 0.08107 0.09476 0.11045 0.12922 0.14301 Eigenvalues --- 0.15001 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16162 0.17304 0.21922 0.22000 Eigenvalues --- 0.22043 0.29313 0.31059 0.31446 0.31707 Eigenvalues --- 0.32530 0.33837 0.33842 0.33930 0.34129 Eigenvalues --- 0.34211 0.34415 0.34545 0.34708 0.35020 Eigenvalues --- 0.35124 0.36148 0.58472 RFO step: Lambda=-2.20100252D-03 EMin=-9.07760541D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.11416984 RMS(Int)= 0.00960723 Iteration 2 RMS(Cart)= 0.01579092 RMS(Int)= 0.00079091 Iteration 3 RMS(Cart)= 0.00018599 RMS(Int)= 0.00077790 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00077790 ClnCor: largest displacement from symmetrization is 1.93D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88739 0.00172 0.00000 -0.00192 -0.00192 2.88547 R2 2.06521 -0.00024 0.00000 -0.00366 -0.00366 2.06155 R3 2.06618 0.00014 0.00000 -0.01318 -0.01318 2.05299 R4 2.06287 0.00071 0.00000 0.02291 0.02291 2.08578 R5 2.85393 -0.00078 0.00000 -0.00408 -0.00408 2.84985 R6 2.07408 0.00020 0.00000 -0.00101 -0.00101 2.07308 R7 2.06731 -0.00039 0.00000 0.02211 0.02211 2.08942 R8 2.51647 0.00122 0.00000 0.00173 0.00173 2.51820 R9 2.05483 0.00028 0.00000 -0.00656 -0.00656 2.04828 R10 2.85393 -0.00078 0.00000 -0.00408 -0.00408 2.84985 R11 2.05483 0.00028 0.00000 -0.00656 -0.00656 2.04828 R12 2.88739 0.00172 0.00000 -0.00192 -0.00192 2.88547 R13 2.06731 -0.00039 0.00000 0.02211 0.02211 2.08942 R14 2.07408 0.00020 0.00000 -0.00101 -0.00101 2.07308 R15 2.06521 -0.00024 0.00000 -0.00366 -0.00366 2.06155 R16 2.06618 0.00014 0.00000 -0.01318 -0.01318 2.05299 R17 2.06287 0.00071 0.00000 0.02291 0.02291 2.08578 A1 1.94047 0.00000 0.00000 0.03760 0.03756 1.97802 A2 1.94021 -0.00015 0.00000 -0.03655 -0.03787 1.90234 A3 1.94047 0.00025 0.00000 -0.04007 -0.04097 1.89950 A4 1.87003 0.00053 0.00000 0.08373 0.08332 1.95335 A5 1.88706 -0.00033 0.00000 -0.02526 -0.02488 1.86217 A6 1.88279 -0.00030 0.00000 -0.01645 -0.01881 1.86398 A7 1.97488 -0.00072 0.00000 -0.02046 -0.02020 1.95469 A8 1.90557 -0.00013 0.00000 -0.07742 -0.07686 1.82871 A9 1.90923 0.00017 0.00000 0.01304 0.01323 1.92247 A10 1.90389 0.00044 0.00000 0.06682 0.06557 1.96946 A11 1.91837 0.00035 0.00000 0.02017 0.01971 1.93807 A12 1.84750 -0.00006 0.00000 -0.00153 -0.00294 1.84456 A13 2.19753 0.00253 0.00000 0.04072 0.03983 2.23736 A14 2.02705 -0.00181 0.00000 -0.04752 -0.04838 1.97867 A15 2.05845 -0.00071 0.00000 0.00810 0.00716 2.06561 A16 2.19753 0.00253 0.00000 0.04072 0.03983 2.23736 A17 2.05845 -0.00071 0.00000 0.00810 0.00716 2.06561 A18 2.02705 -0.00181 0.00000 -0.04752 -0.04838 1.97867 A19 1.97488 -0.00072 0.00000 -0.02046 -0.02020 1.95469 A20 1.91837 0.00035 0.00000 0.02017 0.01971 1.93807 A21 1.90389 0.00044 0.00000 0.06682 0.06557 1.96946 A22 1.90923 0.00017 0.00000 0.01304 0.01323 1.92247 A23 1.90557 -0.00013 0.00000 -0.07742 -0.07686 1.82871 A24 1.84750 -0.00006 0.00000 -0.00153 -0.00294 1.84456 A25 1.94047 0.00000 0.00000 0.03760 0.03756 1.97802 A26 1.94021 -0.00015 0.00000 -0.03655 -0.03787 1.90234 A27 1.94047 0.00025 0.00000 -0.04007 -0.04097 1.89950 A28 1.87003 0.00053 0.00000 0.08373 0.08332 1.95335 A29 1.88706 -0.00033 0.00000 -0.02526 -0.02488 1.86217 A30 1.88279 -0.00030 0.00000 -0.01645 -0.01881 1.86398 D1 -3.11953 -0.00024 0.00000 -0.05653 -0.05711 3.10654 D2 -0.99571 -0.00026 0.00000 -0.04037 -0.04026 -1.03597 D3 1.01856 -0.00032 0.00000 -0.07795 -0.07808 0.94048 D4 -1.03774 0.00032 0.00000 0.04964 0.04870 -0.98904 D5 1.08608 0.00030 0.00000 0.06580 0.06555 1.15163 D6 3.10035 0.00025 0.00000 0.02822 0.02774 3.12809 D7 1.06016 0.00001 0.00000 -0.02280 -0.02242 1.03774 D8 -3.09920 -0.00001 0.00000 -0.00664 -0.00557 -3.10477 D9 -1.08493 -0.00007 0.00000 -0.04422 -0.04339 -1.12831 D10 -2.70522 0.00022 0.00000 0.20134 0.20044 -2.50478 D11 0.45581 -0.00003 0.00000 0.11962 0.11964 0.57545 D12 1.45320 0.00055 0.00000 0.26612 0.26667 1.71987 D13 -1.66895 0.00030 0.00000 0.18440 0.18586 -1.48309 D14 -0.56520 0.00018 0.00000 0.21875 0.21773 -0.34747 D15 2.59583 -0.00006 0.00000 0.13703 0.13692 2.73275 D16 0.02855 -0.00061 0.00000 -0.20495 -0.20622 -0.17767 D17 -3.13279 -0.00037 0.00000 -0.12245 -0.12245 3.02794 D18 -3.13279 -0.00037 0.00000 -0.12245 -0.12245 3.02794 D19 -0.01095 -0.00013 0.00000 -0.03996 -0.03868 -0.04964 D20 -2.70522 0.00022 0.00000 0.20134 0.20044 -2.50478 D21 -0.56520 0.00018 0.00000 0.21875 0.21773 -0.34747 D22 1.45320 0.00055 0.00000 0.26612 0.26667 1.71987 D23 0.45581 -0.00003 0.00000 0.11962 0.11964 0.57545 D24 2.59583 -0.00006 0.00000 0.13703 0.13692 2.73275 D25 -1.66895 0.00030 0.00000 0.18440 0.18586 -1.48309 D26 -3.11953 -0.00024 0.00000 -0.05653 -0.05711 3.10654 D27 -1.03774 0.00032 0.00000 0.04964 0.04870 -0.98904 D28 1.06016 0.00001 0.00000 -0.02280 -0.02242 1.03774 D29 1.01856 -0.00032 0.00000 -0.07795 -0.07808 0.94048 D30 3.10035 0.00025 0.00000 0.02822 0.02774 3.12809 D31 -1.08493 -0.00007 0.00000 -0.04422 -0.04339 -1.12831 D32 -0.99571 -0.00026 0.00000 -0.04037 -0.04026 -1.03597 D33 1.08608 0.00030 0.00000 0.06580 0.06555 1.15163 D34 -3.09920 -0.00001 0.00000 -0.00664 -0.00557 -3.10477 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.338243 0.001800 NO RMS Displacement 0.125057 0.001200 NO Predicted change in Energy=-1.697602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018167 -0.032989 0.038310 2 6 0 -0.020368 0.322635 1.522742 3 6 0 1.331248 0.172957 2.174675 4 6 0 1.609488 -0.256114 3.405217 5 6 0 0.652793 -0.507994 4.543451 6 6 0 1.255578 -0.123975 5.892774 7 1 0 0.568807 -0.264830 6.728612 8 1 0 2.183697 -0.670721 6.033925 9 1 0 1.516686 0.948282 5.874171 10 1 0 -0.301351 0.028077 4.386135 11 1 0 0.384520 -1.566567 4.647934 12 1 0 2.648580 -0.402956 3.676452 13 1 0 2.156645 0.402350 1.510641 14 1 0 -0.396536 1.352674 1.554026 15 1 0 -0.781275 -0.289371 2.041375 16 1 0 -0.956269 0.034314 -0.447556 17 1 0 0.760961 0.587737 -0.454860 18 1 0 0.354381 -1.078800 -0.068927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526922 0.000000 3 C 2.516079 1.508073 0.000000 4 C 3.730704 2.556383 1.332573 0.000000 5 C 4.574350 3.204337 2.556383 1.508073 0.000000 6 C 5.984498 4.574350 3.730704 2.516079 1.526922 7 H 6.716926 5.271938 4.638029 3.482535 2.200253 8 H 6.406530 5.118148 4.041321 2.722448 2.142816 9 H 6.104566 4.657135 3.784413 2.748621 2.153571 10 H 4.359977 2.892185 2.752621 2.166626 1.105672 11 H 4.871828 3.674213 3.168476 2.182242 1.097025 12 H 4.504667 3.505458 2.079032 1.083902 2.178505 13 H 2.632559 2.178505 1.083902 2.079032 3.505458 14 H 2.095099 1.097025 2.182242 3.168476 3.674213 15 H 2.171891 1.105672 2.166626 2.752621 2.892185 16 H 1.090927 2.200253 3.482535 4.638029 5.271938 17 H 1.086398 2.142816 2.722448 4.041321 5.118148 18 H 1.103748 2.153571 2.748621 3.784413 4.657135 6 7 8 9 10 6 C 0.000000 7 H 1.090927 0.000000 8 H 1.086398 1.804220 0.000000 9 H 1.103748 1.760734 1.758294 0.000000 10 H 2.171891 2.515983 3.062515 2.523150 0.000000 11 H 2.095099 2.461240 2.441424 3.018265 1.755518 12 H 2.632559 3.695973 2.417746 2.817268 3.064561 13 H 4.504667 5.494869 4.648905 4.443871 3.801354 14 H 4.871828 5.506773 5.551687 4.742109 3.128012 15 H 4.359977 4.877860 4.987680 4.637105 2.414332 16 H 6.716926 7.342528 7.236440 6.849458 4.877860 17 H 6.406530 7.236440 6.761082 6.384179 4.987680 18 H 6.104566 6.849458 6.384179 6.385956 4.637105 11 12 13 14 15 11 H 0.000000 12 H 2.724653 0.000000 13 H 4.106053 2.362469 0.000000 14 H 4.324845 4.106053 2.724653 0.000000 15 H 3.128012 3.801354 3.064561 1.755518 0.000000 16 H 5.506773 5.494869 3.695973 2.461240 2.515983 17 H 5.551687 4.648905 2.417746 2.441424 3.062515 18 H 4.742109 4.443871 2.817268 3.018265 2.523150 16 17 18 16 H 0.000000 17 H 1.804220 0.000000 18 H 1.760734 1.758294 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.168985 2.987473 -0.141724 2 6 0 -0.303754 1.573111 -0.469730 3 6 0 -0.168985 0.644501 0.710866 4 6 0 0.168985 -0.644501 0.710866 5 6 0 0.303754 -1.573111 -0.469730 6 6 0 -0.168985 -2.987473 -0.141724 7 1 0 -0.113542 -3.669508 -0.991357 8 1 0 0.390187 -3.357947 0.712872 9 1 0 -1.228840 -2.947043 0.163779 10 1 0 -0.244219 -1.182204 -1.346902 11 1 0 1.342989 -1.694831 -0.799333 12 1 0 0.322425 -1.136379 1.664468 13 1 0 -0.322425 1.136379 1.664468 14 1 0 -1.342989 1.694831 -0.799333 15 1 0 0.244219 1.182204 -1.346902 16 1 0 0.113542 3.669508 -0.991357 17 1 0 -0.390187 3.357947 0.712872 18 1 0 1.228840 2.947043 0.163779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9193927 1.3546364 1.2839006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.7890734163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 1.41D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.000000 0.000000 -0.009194 Ang= -1.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) 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) = -235.920450604 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0051 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 0.007676055 -0.021263041 0.003864542 2 6 -0.013423987 0.002217513 0.004659804 3 6 -0.005153885 -0.001360897 -0.001872200 4 6 -0.004058606 0.000953009 0.003813031 5 6 -0.013923629 -0.003428344 0.001101623 6 6 0.003640424 0.021764084 -0.006248628 7 1 0.001149715 -0.004912662 -0.000601743 8 1 0.001553972 -0.003236857 0.006489866 9 1 0.000106741 -0.004963284 0.002662916 10 1 0.007080679 -0.003265773 0.000224873 11 1 0.000048106 -0.002195338 -0.008061744 12 1 0.003853487 0.001906496 -0.001435732 13 1 0.004251630 -0.001547638 -0.000271804 14 1 0.003104404 0.002334918 0.007397593 15 1 0.006086523 0.003848758 -0.002998858 16 1 0.000874430 0.005002282 0.000175309 17 1 -0.001470991 0.003240531 -0.006507348 18 1 -0.001395071 0.004906242 -0.002391499 ------------------------------------------------------------------- Cartesian Forces: Max 0.021764084 RMS 0.006171931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007725634 RMS 0.003537736 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 12 11 DE= 3.58D-03 DEPred=-1.70D-03 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.91D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00289 0.00338 0.00353 0.00646 0.00874 Eigenvalues --- 0.01633 0.02646 0.03280 0.04110 0.04364 Eigenvalues --- 0.05272 0.05356 0.05535 0.05678 0.05938 Eigenvalues --- 0.07164 0.09151 0.09188 0.12782 0.13015 Eigenvalues --- 0.14750 0.15385 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16141 0.16260 0.18524 0.21877 Eigenvalues --- 0.22005 0.22583 0.29313 0.31317 0.31446 Eigenvalues --- 0.32917 0.33753 0.33837 0.33842 0.34129 Eigenvalues --- 0.34175 0.34245 0.34415 0.34545 0.34988 Eigenvalues --- 0.35124 0.35467 0.58564 RFO step: Lambda=-3.10671967D-03 EMin=-2.88682025D-03 I= 1 Eig= -2.89D-03 Dot1= 2.48D-04 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.48D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= -6.73D-06. Quartic linear search produced a step of -0.84746. Iteration 1 RMS(Cart)= 0.10930219 RMS(Int)= 0.00522050 Iteration 2 RMS(Cart)= 0.00698156 RMS(Int)= 0.00021520 Iteration 3 RMS(Cart)= 0.00003807 RMS(Int)= 0.00021351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021351 ClnCor: largest displacement from symmetrization is 4.60D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88547 0.00676 0.00163 0.01482 0.01645 2.90191 R2 2.06155 -0.00055 0.00310 0.00484 0.00794 2.06950 R3 2.05299 0.00380 0.01117 0.00383 0.01500 2.06800 R4 2.08578 -0.00484 -0.01942 0.03170 0.01229 2.09807 R5 2.84985 -0.00309 0.00346 0.00929 0.01275 2.86260 R6 2.07308 0.00134 0.00085 0.01580 0.01665 2.08973 R7 2.08942 -0.00773 -0.01874 0.02416 0.00542 2.09484 R8 2.51820 -0.00286 -0.00147 0.00525 0.00378 2.52198 R9 2.04828 0.00308 0.00556 0.00027 0.00583 2.05411 R10 2.84985 -0.00309 0.00346 0.00929 0.01275 2.86260 R11 2.04828 0.00308 0.00556 0.00027 0.00583 2.05411 R12 2.88547 0.00676 0.00163 0.01482 0.01645 2.90191 R13 2.08942 -0.00773 -0.01874 0.02416 0.00542 2.09484 R14 2.07308 0.00134 0.00085 0.01580 0.01665 2.08973 R15 2.06155 -0.00055 0.00310 0.00484 0.00794 2.06950 R16 2.05299 0.00380 0.01117 0.00383 0.01500 2.06800 R17 2.08578 -0.00484 -0.01942 0.03170 0.01229 2.09807 A1 1.97802 -0.00454 -0.03183 -0.00844 -0.04032 1.93770 A2 1.90234 0.00574 0.03210 0.00198 0.03368 1.93602 A3 1.89950 0.00513 0.03472 0.01229 0.04684 1.94634 A4 1.95335 -0.00421 -0.07061 -0.00971 -0.08059 1.87276 A5 1.86217 0.00051 0.02109 0.00084 0.02209 1.88426 A6 1.86398 -0.00242 0.01594 0.00450 0.01997 1.88395 A7 1.95469 -0.00073 0.01712 -0.00560 0.01151 1.96619 A8 1.82871 0.00762 0.06514 0.00471 0.06960 1.89830 A9 1.92247 -0.00099 -0.01121 0.00762 -0.00380 1.91866 A10 1.96946 -0.00557 -0.05557 0.00460 -0.05084 1.91862 A11 1.93807 0.00036 -0.01670 -0.01239 -0.02912 1.90896 A12 1.84456 -0.00035 0.00249 0.00275 0.00489 1.84946 A13 2.23736 -0.00403 -0.03375 -0.00488 -0.03912 2.19824 A14 1.97867 0.00513 0.04100 0.00363 0.04413 2.02280 A15 2.06561 -0.00106 -0.00607 0.00261 -0.00395 2.06166 A16 2.23736 -0.00403 -0.03375 -0.00488 -0.03912 2.19824 A17 2.06561 -0.00106 -0.00607 0.00261 -0.00395 2.06166 A18 1.97867 0.00513 0.04100 0.00363 0.04413 2.02280 A19 1.95469 -0.00073 0.01712 -0.00560 0.01151 1.96619 A20 1.93807 0.00036 -0.01670 -0.01239 -0.02912 1.90896 A21 1.96946 -0.00557 -0.05557 0.00460 -0.05084 1.91862 A22 1.92247 -0.00099 -0.01121 0.00762 -0.00380 1.91866 A23 1.82871 0.00762 0.06514 0.00471 0.06960 1.89830 A24 1.84456 -0.00035 0.00249 0.00275 0.00489 1.84946 A25 1.97802 -0.00454 -0.03183 -0.00844 -0.04032 1.93770 A26 1.90234 0.00574 0.03210 0.00198 0.03368 1.93602 A27 1.89950 0.00513 0.03472 0.01229 0.04684 1.94634 A28 1.95335 -0.00421 -0.07061 -0.00971 -0.08059 1.87276 A29 1.86217 0.00051 0.02109 0.00084 0.02209 1.88426 A30 1.86398 -0.00242 0.01594 0.00450 0.01997 1.88395 D1 3.10654 0.00239 0.04840 -0.00435 0.04401 -3.13264 D2 -1.03597 0.00011 0.03412 0.00112 0.03496 -1.00101 D3 0.94048 0.00317 0.06617 0.01009 0.07625 1.01673 D4 -0.98904 -0.00200 -0.04127 -0.02169 -0.06294 -1.05199 D5 1.15163 -0.00427 -0.05555 -0.01622 -0.07200 1.07964 D6 3.12809 -0.00121 -0.02351 -0.00724 -0.03071 3.09738 D7 1.03774 0.00110 0.01900 -0.00847 0.01077 1.04851 D8 -3.10477 -0.00117 0.00472 -0.00300 0.00172 -3.10305 D9 -1.12831 0.00188 0.03677 0.00598 0.04301 -1.08531 D10 -2.50478 0.00240 -0.16987 0.07463 -0.09524 -2.60002 D11 0.57545 0.00315 -0.10139 0.10186 0.00062 0.57606 D12 1.71987 -0.00307 -0.22599 0.06933 -0.15682 1.56305 D13 -1.48309 -0.00231 -0.15751 0.09657 -0.06096 -1.54406 D14 -0.34747 0.00084 -0.18452 0.07129 -0.11327 -0.46074 D15 2.73275 0.00160 -0.11604 0.09853 -0.01742 2.71534 D16 -0.17767 0.00413 0.17476 0.02000 0.19454 0.01687 D17 3.02794 0.00316 0.10377 -0.00843 0.09535 3.12329 D18 3.02794 0.00316 0.10377 -0.00843 0.09535 3.12329 D19 -0.04964 0.00220 0.03278 -0.03685 -0.00385 -0.05349 D20 -2.50478 0.00240 -0.16987 0.07463 -0.09524 -2.60002 D21 -0.34747 0.00084 -0.18452 0.07129 -0.11327 -0.46074 D22 1.71987 -0.00307 -0.22599 0.06933 -0.15682 1.56305 D23 0.57545 0.00315 -0.10139 0.10186 0.00062 0.57606 D24 2.73275 0.00160 -0.11604 0.09853 -0.01742 2.71534 D25 -1.48309 -0.00231 -0.15751 0.09657 -0.06096 -1.54406 D26 3.10654 0.00239 0.04840 -0.00435 0.04401 -3.13264 D27 -0.98904 -0.00200 -0.04127 -0.02169 -0.06294 -1.05199 D28 1.03774 0.00110 0.01900 -0.00847 0.01077 1.04851 D29 0.94048 0.00317 0.06617 0.01009 0.07625 1.01673 D30 3.12809 -0.00121 -0.02351 -0.00724 -0.03071 3.09738 D31 -1.12831 0.00188 0.03677 0.00598 0.04301 -1.08531 D32 -1.03597 0.00011 0.03412 0.00112 0.03496 -1.00101 D33 1.15163 -0.00427 -0.05555 -0.01622 -0.07200 1.07964 D34 -3.10477 -0.00117 0.00472 -0.00300 0.00172 -3.10305 Item Value Threshold Converged? Maximum Force 0.007726 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.288607 0.001800 NO RMS Displacement 0.107883 0.001200 NO Predicted change in Energy=-5.141661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033629 -0.060759 0.065703 2 6 0 0.030779 0.306794 1.555301 3 6 0 1.416395 0.128408 2.140904 4 6 0 1.696921 -0.203924 3.402630 5 6 0 0.684958 -0.488464 4.493340 6 6 0 1.194989 -0.101182 5.889057 7 1 0 0.447294 -0.326160 6.656943 8 1 0 2.100837 -0.660146 6.143170 9 1 0 1.432915 0.981576 5.949711 10 1 0 -0.256763 0.052672 4.271541 11 1 0 0.424957 -1.563300 4.495209 12 1 0 2.741197 -0.314841 3.683212 13 1 0 2.245793 0.322283 1.465588 14 1 0 -0.297905 1.355565 1.677452 15 1 0 -0.692410 -0.308057 2.127853 16 1 0 -1.043348 0.086409 -0.331942 17 1 0 0.642345 0.568241 -0.521658 18 1 0 0.250429 -1.120406 -0.104920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535626 0.000000 3 C 2.538664 1.514821 0.000000 4 C 3.761700 2.539584 1.334575 0.000000 5 C 4.505916 3.113272 2.539584 1.514821 0.000000 6 C 5.951689 4.505916 3.761700 2.538664 1.535626 7 H 6.614090 5.157603 4.641163 3.488132 2.182660 8 H 6.469221 5.125295 4.136231 2.807463 2.180854 9 H 6.152948 4.661776 3.903227 2.821832 2.200335 10 H 4.213281 2.743213 2.710130 2.153539 1.108540 11 H 4.699836 3.506520 3.063915 2.158593 1.105837 12 H 4.566245 3.501542 2.080933 1.086987 2.216884 13 H 2.702252 2.216884 1.086987 2.080933 3.501542 14 H 2.161840 1.105837 2.158593 3.063915 3.506520 15 H 2.178902 1.108540 2.153539 2.710130 2.743213 16 H 1.095131 2.182660 3.488132 4.641163 5.157603 17 H 1.094337 2.180854 2.807463 4.136231 5.125295 18 H 1.110249 2.200335 2.821832 3.903227 4.661776 6 7 8 9 10 6 C 0.000000 7 H 1.095131 0.000000 8 H 1.094337 1.763438 0.000000 9 H 1.110249 1.783760 1.782918 0.000000 10 H 2.178902 2.515821 3.093442 2.556194 0.000000 11 H 2.161840 2.490805 2.517943 3.099669 1.768088 12 H 2.702252 3.755689 2.565286 2.920501 3.077168 13 H 4.566245 5.532201 4.781835 4.604650 3.769463 14 H 4.699836 5.308375 5.455244 4.624695 2.903191 15 H 4.213281 4.670323 4.903975 4.559250 2.217051 16 H 6.614090 7.157985 7.236734 6.811195 4.670323 17 H 6.469221 7.236734 6.932249 6.532570 4.903975 18 H 6.152948 6.811195 6.532570 6.517297 4.559250 11 12 13 14 15 11 H 0.000000 12 H 2.753717 0.000000 13 H 4.006179 2.359916 0.000000 14 H 4.120929 4.006179 2.753717 0.000000 15 H 2.903191 3.769463 3.077168 1.768088 0.000000 16 H 5.308375 5.532201 3.755689 2.490805 2.515821 17 H 5.455244 4.781835 2.565286 2.517943 3.093442 18 H 4.624695 4.604650 2.920501 3.099669 2.556194 16 17 18 16 H 0.000000 17 H 1.763438 0.000000 18 H 1.783760 1.782918 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.256418 2.964776 -0.214495 2 6 0 -0.256418 1.535371 -0.442411 3 6 0 -0.105543 0.658888 0.783842 4 6 0 0.105543 -0.658888 0.783842 5 6 0 0.256418 -1.535371 -0.442411 6 6 0 -0.256418 -2.964776 -0.214495 7 1 0 -0.126484 -3.576757 -1.113333 8 1 0 0.295083 -3.453541 0.594535 9 1 0 -1.334059 -2.973058 0.052476 10 1 0 -0.281401 -1.072214 -1.293937 11 1 0 1.319429 -1.582599 -0.743497 12 1 0 0.211898 -1.160776 1.742142 13 1 0 -0.211898 1.160776 1.742142 14 1 0 -1.319429 1.582599 -0.743497 15 1 0 0.281401 1.072214 -1.293937 16 1 0 0.126484 3.576757 -1.113333 17 1 0 -0.295083 3.453541 0.594535 18 1 0 1.334059 2.973058 0.052476 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2212378 1.3783453 1.2948302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.4442087030 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 1.29D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.000000 -0.000000 0.004295 Ang= 0.49 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999912 -0.000000 0.000000 0.013282 Ang= 1.52 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (B) (A) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.923439437 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0057 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 0.000166201 -0.007439555 -0.000721699 2 6 -0.003059747 -0.003353475 0.004238996 3 6 -0.003939816 0.003463306 0.003143504 4 6 -0.004563565 -0.003839798 -0.001352064 5 6 -0.004779492 0.003006388 -0.002587473 6 6 -0.000187506 0.007438612 0.000726187 7 1 0.001002159 0.000997914 -0.001238506 8 1 -0.000050875 0.001127975 -0.000468868 9 1 -0.002132337 -0.010401007 -0.000895528 10 1 0.007985165 -0.005040714 0.003579187 11 1 0.001905119 0.004709552 -0.000341620 12 1 0.000460211 0.000585865 0.000567127 13 1 0.000240651 -0.000554834 -0.000714781 14 1 0.002272489 -0.004524586 -0.000538493 15 1 0.005409941 0.005633790 -0.006401186 16 1 0.001496567 -0.000887281 0.000712090 17 1 0.000237897 -0.001119695 0.000429467 18 1 -0.002463061 0.010197543 0.001863659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010401007 RMS 0.003747662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010649837 RMS 0.002746710 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 13 11 ITU= 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79770. Iteration 1 RMS(Cart)= 0.05494132 RMS(Int)= 0.00101658 Iteration 2 RMS(Cart)= 0.00208575 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 ClnCor: largest displacement from symmetrization is 7.04D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90191 -0.00237 -0.01159 0.00000 -0.01159 2.89033 R2 2.06950 -0.00176 -0.00342 0.00000 -0.00342 2.06608 R3 2.06800 -0.00073 -0.00145 0.00000 -0.00145 2.06654 R4 2.09807 -0.01065 -0.02808 0.00000 -0.02808 2.06999 R5 2.86260 -0.00373 -0.00692 0.00000 -0.00692 2.85568 R6 2.08973 -0.00503 -0.01248 0.00000 -0.01248 2.07725 R7 2.09484 -0.00996 -0.02196 0.00000 -0.02196 2.07288 R8 2.52198 -0.00162 -0.00440 0.00000 -0.00440 2.51758 R9 2.05411 0.00053 0.00058 0.00000 0.00058 2.05469 R10 2.86260 -0.00373 -0.00692 0.00000 -0.00692 2.85568 R11 2.05411 0.00053 0.00058 0.00000 0.00058 2.05469 R12 2.90191 -0.00237 -0.01159 0.00000 -0.01159 2.89033 R13 2.09484 -0.00996 -0.02196 0.00000 -0.02196 2.07288 R14 2.08973 -0.00503 -0.01248 0.00000 -0.01248 2.07725 R15 2.06950 -0.00176 -0.00342 0.00000 -0.00342 2.06608 R16 2.06800 -0.00073 -0.00145 0.00000 -0.00145 2.06654 R17 2.09807 -0.01065 -0.02808 0.00000 -0.02808 2.06999 A1 1.93770 0.00036 0.00221 0.00000 0.00221 1.93991 A2 1.93602 0.00027 0.00334 0.00000 0.00334 1.93936 A3 1.94634 -0.00068 -0.00469 0.00000 -0.00469 1.94166 A4 1.87276 0.00032 -0.00218 0.00000 -0.00218 1.87058 A5 1.88426 -0.00002 0.00223 0.00000 0.00223 1.88649 A6 1.88395 -0.00024 -0.00092 0.00000 -0.00092 1.88302 A7 1.96619 0.00009 0.00693 0.00000 0.00693 1.97313 A8 1.89830 0.00046 0.00580 0.00000 0.00579 1.90409 A9 1.91866 -0.00139 -0.00752 0.00000 -0.00752 1.91115 A10 1.91862 -0.00087 -0.01175 0.00000 -0.01175 1.90687 A11 1.90896 0.00152 0.00751 0.00000 0.00750 1.91646 A12 1.84946 0.00018 -0.00156 0.00000 -0.00157 1.84789 A13 2.19824 0.00465 -0.00056 0.00000 -0.00056 2.19768 A14 2.02280 -0.00259 0.00339 0.00000 0.00340 2.02619 A15 2.06166 -0.00205 -0.00256 0.00000 -0.00256 2.05910 A16 2.19824 0.00465 -0.00056 0.00000 -0.00056 2.19768 A17 2.06166 -0.00205 -0.00256 0.00000 -0.00256 2.05910 A18 2.02280 -0.00259 0.00339 0.00000 0.00340 2.02619 A19 1.96619 0.00009 0.00693 0.00000 0.00693 1.97313 A20 1.90896 0.00152 0.00751 0.00000 0.00750 1.91646 A21 1.91862 -0.00087 -0.01175 0.00000 -0.01175 1.90687 A22 1.91866 -0.00139 -0.00752 0.00000 -0.00752 1.91115 A23 1.89830 0.00046 0.00580 0.00000 0.00579 1.90409 A24 1.84946 0.00018 -0.00156 0.00000 -0.00157 1.84789 A25 1.93770 0.00036 0.00221 0.00000 0.00221 1.93991 A26 1.93602 0.00027 0.00334 0.00000 0.00334 1.93936 A27 1.94634 -0.00068 -0.00469 0.00000 -0.00469 1.94166 A28 1.87276 0.00032 -0.00218 0.00000 -0.00218 1.87058 A29 1.88426 -0.00002 0.00223 0.00000 0.00223 1.88649 A30 1.88395 -0.00024 -0.00092 0.00000 -0.00092 1.88302 D1 -3.13264 0.00024 0.01045 0.00000 0.01046 -3.12218 D2 -1.00101 -0.00048 0.00423 0.00000 0.00423 -0.99678 D3 1.01673 -0.00077 0.00146 0.00000 0.00146 1.01819 D4 -1.05199 0.00106 0.01136 0.00000 0.01136 -1.04062 D5 1.07964 0.00034 0.00514 0.00000 0.00514 1.08478 D6 3.09738 0.00005 0.00237 0.00000 0.00237 3.09975 D7 1.04851 0.00048 0.00930 0.00000 0.00930 1.05781 D8 -3.10305 -0.00024 0.00307 0.00000 0.00307 -3.09998 D9 -1.08531 -0.00053 0.00030 0.00000 0.00030 -1.08500 D10 -2.60002 0.00068 -0.08392 0.00000 -0.08392 -2.68393 D11 0.57606 0.00008 -0.09593 0.00000 -0.09592 0.48015 D12 1.56305 0.00065 -0.08763 0.00000 -0.08763 1.47542 D13 -1.54406 0.00005 -0.09963 0.00000 -0.09963 -1.64369 D14 -0.46074 0.00005 -0.08333 0.00000 -0.08333 -0.54408 D15 2.71534 -0.00055 -0.09533 0.00000 -0.09533 2.62000 D16 0.01687 -0.00042 0.00932 0.00000 0.00931 0.02618 D17 3.12329 0.00019 0.02162 0.00000 0.02162 -3.13828 D18 3.12329 0.00019 0.02162 0.00000 0.02162 -3.13828 D19 -0.05349 0.00079 0.03393 0.00000 0.03393 -0.01955 D20 -2.60002 0.00068 -0.08392 0.00000 -0.08392 -2.68393 D21 -0.46074 0.00005 -0.08333 0.00000 -0.08333 -0.54408 D22 1.56305 0.00065 -0.08763 0.00000 -0.08763 1.47542 D23 0.57606 0.00008 -0.09593 0.00000 -0.09592 0.48015 D24 2.71534 -0.00055 -0.09533 0.00000 -0.09533 2.62000 D25 -1.54406 0.00005 -0.09963 0.00000 -0.09963 -1.64369 D26 -3.13264 0.00024 0.01045 0.00000 0.01046 -3.12218 D27 -1.05199 0.00106 0.01136 0.00000 0.01136 -1.04062 D28 1.04851 0.00048 0.00930 0.00000 0.00930 1.05781 D29 1.01673 -0.00077 0.00146 0.00000 0.00146 1.01819 D30 3.09738 0.00005 0.00237 0.00000 0.00237 3.09975 D31 -1.08531 -0.00053 0.00030 0.00000 0.00030 -1.08500 D32 -1.00101 -0.00048 0.00423 0.00000 0.00423 -0.99678 D33 1.07964 0.00034 0.00514 0.00000 0.00514 1.08478 D34 -3.10305 -0.00024 0.00307 0.00000 0.00307 -3.09998 Item Value Threshold Converged? Maximum Force 0.010650 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.172447 0.001800 NO RMS Displacement 0.054521 0.001200 NO Predicted change in Energy=-3.551960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026115 -0.052837 0.050605 2 6 0 0.022637 0.254570 1.548096 3 6 0 1.405464 0.103398 2.138472 4 6 0 1.685822 -0.179890 3.409704 5 6 0 0.676019 -0.436997 4.504144 6 6 0 1.208588 -0.108169 5.899708 7 1 0 0.461189 -0.323684 6.668018 8 1 0 2.094247 -0.705249 6.134214 9 1 0 1.484340 0.948862 5.980501 10 1 0 -0.234702 0.143927 4.313498 11 1 0 0.370908 -1.492640 4.475177 12 1 0 2.731811 -0.255956 3.696635 13 1 0 2.236816 0.262585 1.456034 14 1 0 -0.333119 1.280953 1.716290 15 1 0 -0.681476 -0.397851 2.078945 16 1 0 -1.034934 0.084921 -0.347717 17 1 0 0.636128 0.612778 -0.510005 18 1 0 0.282132 -1.084011 -0.153222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529495 0.000000 3 C 2.536339 1.511161 0.000000 4 C 3.772322 2.533875 1.332247 0.000000 5 C 4.524885 3.105382 2.533875 1.511161 0.000000 6 C 5.978257 4.524885 3.772322 2.536339 1.529495 7 H 6.640857 5.171103 4.646595 3.483822 2.177462 8 H 6.475484 5.123018 4.134525 2.804599 2.177260 9 H 6.200689 4.718563 3.934745 2.814902 2.180280 10 H 4.272526 2.779553 2.724431 2.147118 1.096919 11 H 4.669850 3.426637 3.012944 2.141855 1.099233 12 H 4.576128 3.495208 2.077547 1.087294 2.216106 13 H 2.682458 2.216106 1.087294 2.077547 3.495208 14 H 2.155865 1.099233 2.141855 3.012944 3.426637 15 H 2.159329 1.096919 2.147118 2.724431 2.779553 16 H 1.093321 2.177462 3.483822 4.646595 5.171103 17 H 1.093568 2.177260 2.804599 4.134525 5.123018 18 H 1.095391 2.180280 2.814902 3.934745 4.718563 6 7 8 9 10 6 C 0.000000 7 H 1.093321 0.000000 8 H 1.093568 1.759948 0.000000 9 H 1.095391 1.771692 1.769661 0.000000 10 H 2.159329 2.499338 3.075730 2.526248 0.000000 11 H 2.155865 2.486596 2.518390 3.076795 1.752500 12 H 2.682458 3.740244 2.559325 2.867720 3.056244 13 H 4.576128 5.537268 4.779372 4.637672 3.779892 14 H 4.669850 5.265491 5.418041 4.647250 2.836900 15 H 4.272526 4.729775 4.923854 4.661173 2.342297 16 H 6.640857 7.185115 7.240965 6.865819 4.729775 17 H 6.475484 7.240965 6.928850 6.554318 4.923854 18 H 6.200689 6.865819 6.554318 6.572704 4.661173 11 12 13 14 15 11 H 0.000000 12 H 2.776576 0.000000 13 H 3.959501 2.352487 0.000000 14 H 3.974912 3.959501 2.776576 0.000000 15 H 2.836900 3.779892 3.056244 1.752500 0.000000 16 H 5.265491 5.537268 3.740244 2.486596 2.499338 17 H 5.418041 4.779372 2.559325 2.518390 3.075730 18 H 4.647250 4.637672 2.867720 3.076795 2.526248 16 17 18 16 H 0.000000 17 H 1.759948 0.000000 18 H 1.771692 1.769661 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.219694 2.981044 -0.201779 2 6 0 -0.219694 1.537070 -0.449229 3 6 0 -0.087442 0.660359 0.774492 4 6 0 0.087442 -0.660359 0.774492 5 6 0 0.219694 -1.537070 -0.449229 6 6 0 -0.219694 -2.981044 -0.201779 7 1 0 -0.092950 -3.591355 -1.100005 8 1 0 0.375989 -3.443962 0.589903 9 1 0 -1.272437 -3.030019 0.096910 10 1 0 -0.364475 -1.112990 -1.275144 11 1 0 1.265660 -1.532347 -0.787233 12 1 0 0.163707 -1.164796 1.734667 13 1 0 -0.163707 1.164796 1.734667 14 1 0 -1.265660 1.532347 -0.787233 15 1 0 0.364475 1.112990 -1.275144 16 1 0 0.092950 3.591355 -1.100005 17 1 0 -0.375989 3.443962 0.589903 18 1 0 1.272437 3.030019 0.096910 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6586759 1.3716774 1.2860336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.9421748321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 1.05D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000862 Ang= 0.10 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000000 -0.000000 -0.003433 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (B) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -235.924074292 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0051 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 -0.000571899 -0.000419705 -0.001559771 2 6 0.000206521 -0.001350377 0.002137015 3 6 -0.001801835 0.001780272 0.000936258 4 6 -0.001868579 -0.001942782 -0.000162998 5 6 -0.000786600 0.001324693 -0.002014808 6 6 0.000071339 0.000397543 0.001665225 7 1 0.000096812 0.000810028 -0.000462865 8 1 0.000450581 0.000578687 -0.000408281 9 1 -0.000312244 -0.001667324 0.000021429 10 1 0.001763672 -0.001475467 0.000777391 11 1 0.000525282 0.000743124 0.000352968 12 1 0.000184457 -0.000294961 0.000503143 13 1 -0.000059453 0.000300496 -0.000529478 14 1 0.000399506 -0.000702178 -0.000547796 15 1 0.001169530 0.001605336 -0.001395339 16 1 0.000343177 -0.000790547 0.000370171 17 1 0.000624050 -0.000531107 0.000181885 18 1 -0.000434318 0.001634269 0.000135852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137015 RMS 0.001024564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915485 RMS 0.000835998 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 11 14 ITU= 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00353 0.00358 0.00646 0.01599 Eigenvalues --- 0.01630 0.03066 0.04015 0.04019 0.05317 Eigenvalues --- 0.05401 0.05453 0.05455 0.05511 0.05939 Eigenvalues --- 0.09459 0.10097 0.12379 0.12911 0.15391 Eigenvalues --- 0.15780 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.17739 0.18097 0.21921 0.22001 Eigenvalues --- 0.22412 0.29313 0.31252 0.31446 0.33024 Eigenvalues --- 0.33837 0.33839 0.33842 0.34129 0.34174 Eigenvalues --- 0.34263 0.34415 0.34545 0.35023 0.35124 Eigenvalues --- 0.35332 0.58167 1.51416 RFO step: Lambda=-7.35604331D-04 EMin= 1.17978866D-03 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.10061909 RMS(Int)= 0.00397044 Iteration 2 RMS(Cart)= 0.00743802 RMS(Int)= 0.00003091 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00002870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002870 ClnCor: largest displacement from symmetrization is 7.16D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89033 0.00088 -0.00000 0.01878 0.01877 2.90910 R2 2.06608 -0.00055 -0.00000 -0.00034 -0.00034 2.06574 R3 2.06654 -0.00004 -0.00000 0.00463 0.00463 2.07118 R4 2.06999 -0.00169 -0.00001 0.00432 0.00431 2.07430 R5 2.85568 -0.00138 -0.00000 -0.00591 -0.00591 2.84977 R6 2.07725 -0.00087 -0.00000 0.00388 0.00387 2.08112 R7 2.07288 -0.00238 -0.00001 -0.00872 -0.00872 2.06415 R8 2.51758 0.00061 -0.00000 0.00689 0.00689 2.52448 R9 2.05469 0.00033 0.00000 0.00450 0.00450 2.05919 R10 2.85568 -0.00138 -0.00000 -0.00591 -0.00591 2.84977 R11 2.05469 0.00033 0.00000 0.00450 0.00450 2.05919 R12 2.89033 0.00088 -0.00000 0.01878 0.01877 2.90910 R13 2.07288 -0.00238 -0.00001 -0.00872 -0.00872 2.06415 R14 2.07725 -0.00087 -0.00000 0.00388 0.00387 2.08112 R15 2.06608 -0.00055 -0.00000 -0.00034 -0.00034 2.06574 R16 2.06654 -0.00004 -0.00000 0.00463 0.00463 2.07118 R17 2.06999 -0.00169 -0.00001 0.00432 0.00431 2.07430 A1 1.93991 0.00008 0.00000 -0.00859 -0.00856 1.93135 A2 1.93936 -0.00007 0.00000 0.00844 0.00842 1.94778 A3 1.94166 0.00007 -0.00000 0.01113 0.01111 1.95276 A4 1.87058 0.00049 -0.00000 -0.00318 -0.00316 1.86742 A5 1.88649 -0.00027 0.00000 -0.00167 -0.00164 1.88485 A6 1.88302 -0.00029 -0.00000 -0.00687 -0.00694 1.87608 A7 1.97313 -0.00055 0.00000 -0.01105 -0.01106 1.96206 A8 1.90409 -0.00001 0.00000 0.00978 0.00970 1.91380 A9 1.91115 -0.00015 -0.00000 -0.00141 -0.00142 1.90973 A10 1.90687 0.00017 -0.00000 -0.01108 -0.01106 1.89581 A11 1.91646 0.00058 0.00000 0.00649 0.00650 1.92296 A12 1.84789 -0.00001 -0.00000 0.00856 0.00855 1.85645 A13 2.19768 0.00292 -0.00000 0.03792 0.03791 2.23559 A14 2.02619 -0.00195 0.00000 -0.02383 -0.02385 2.00235 A15 2.05910 -0.00096 -0.00000 -0.01391 -0.01392 2.04518 A16 2.19768 0.00292 -0.00000 0.03792 0.03791 2.23559 A17 2.05910 -0.00096 -0.00000 -0.01391 -0.01392 2.04518 A18 2.02619 -0.00195 0.00000 -0.02383 -0.02385 2.00235 A19 1.97313 -0.00055 0.00000 -0.01105 -0.01106 1.96206 A20 1.91646 0.00058 0.00000 0.00649 0.00650 1.92296 A21 1.90687 0.00017 -0.00000 -0.01108 -0.01106 1.89581 A22 1.91115 -0.00015 -0.00000 -0.00141 -0.00142 1.90973 A23 1.90409 -0.00001 0.00000 0.00978 0.00970 1.91380 A24 1.84789 -0.00001 -0.00000 0.00856 0.00855 1.85645 A25 1.93991 0.00008 0.00000 -0.00859 -0.00856 1.93135 A26 1.93936 -0.00007 0.00000 0.00844 0.00842 1.94778 A27 1.94166 0.00007 -0.00000 0.01113 0.01111 1.95276 A28 1.87058 0.00049 -0.00000 -0.00318 -0.00316 1.86742 A29 1.88649 -0.00027 0.00000 -0.00167 -0.00164 1.88485 A30 1.88302 -0.00029 -0.00000 -0.00687 -0.00694 1.87608 D1 -3.12218 -0.00015 0.00000 0.01390 0.01393 -3.10825 D2 -0.99678 -0.00031 0.00000 -0.00067 -0.00069 -0.99748 D3 1.01819 -0.00041 0.00000 0.01424 0.01424 1.03243 D4 -1.04062 0.00047 0.00000 0.00981 0.00981 -1.03081 D5 1.08478 0.00031 0.00000 -0.00476 -0.00481 1.07997 D6 3.09975 0.00021 0.00000 0.01015 0.01013 3.10988 D7 1.05781 0.00010 0.00000 0.01430 0.01436 1.07217 D8 -3.09998 -0.00006 0.00000 -0.00027 -0.00027 -3.10024 D9 -1.08500 -0.00016 0.00000 0.01464 0.01467 -1.07034 D10 -2.68393 0.00031 -0.00002 0.13166 0.13167 -2.55226 D11 0.48015 -0.00001 -0.00003 0.12221 0.12223 0.60238 D12 1.47542 0.00057 -0.00003 0.13452 0.13444 1.60985 D13 -1.64369 0.00026 -0.00003 0.12507 0.12500 -1.51869 D14 -0.54408 0.00016 -0.00002 0.12688 0.12685 -0.41723 D15 2.62000 -0.00015 -0.00003 0.11743 0.11742 2.73742 D16 0.02618 -0.00056 0.00000 -0.00848 -0.00851 0.01768 D17 -3.13828 -0.00025 0.00001 0.00103 0.00103 -3.13724 D18 -3.13828 -0.00025 0.00001 0.00103 0.00103 -3.13724 D19 -0.01955 0.00006 0.00001 0.01054 0.01057 -0.00898 D20 -2.68393 0.00031 -0.00002 0.13166 0.13167 -2.55226 D21 -0.54408 0.00016 -0.00002 0.12688 0.12685 -0.41723 D22 1.47542 0.00057 -0.00003 0.13452 0.13444 1.60985 D23 0.48015 -0.00001 -0.00003 0.12221 0.12223 0.60238 D24 2.62000 -0.00015 -0.00003 0.11743 0.11742 2.73742 D25 -1.64369 0.00026 -0.00003 0.12507 0.12500 -1.51869 D26 -3.12218 -0.00015 0.00000 0.01390 0.01393 -3.10825 D27 -1.04062 0.00047 0.00000 0.00981 0.00981 -1.03081 D28 1.05781 0.00010 0.00000 0.01430 0.01436 1.07217 D29 1.01819 -0.00041 0.00000 0.01424 0.01424 1.03243 D30 3.09975 0.00021 0.00000 0.01015 0.01013 3.10988 D31 -1.08500 -0.00016 0.00000 0.01464 0.01467 -1.07034 D32 -0.99678 -0.00031 0.00000 -0.00067 -0.00069 -0.99748 D33 1.08478 0.00031 0.00000 -0.00476 -0.00481 1.07997 D34 -3.09998 -0.00006 0.00000 -0.00027 -0.00027 -3.10024 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.341826 0.001800 NO RMS Displacement 0.100856 0.001200 NO Predicted change in Energy=-4.414993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017884 -0.066474 0.042157 2 6 0 0.009845 0.342986 1.525875 3 6 0 1.365316 0.137295 2.154006 4 6 0 1.645843 -0.217335 3.411049 5 6 0 0.680790 -0.525768 4.528055 6 6 0 1.218337 -0.093736 5.904367 7 1 0 0.512460 -0.360685 6.695213 8 1 0 2.166825 -0.589445 6.140804 9 1 0 1.390478 0.989180 5.954846 10 1 0 -0.278353 -0.036959 4.343019 11 1 0 0.481528 -1.608868 4.531598 12 1 0 2.697936 -0.311704 3.678615 13 1 0 2.208481 0.315579 1.487160 14 1 0 -0.264855 1.405101 1.622183 15 1 0 -0.748457 -0.221863 2.072731 16 1 0 -1.002287 0.125637 -0.392591 17 1 0 0.709424 0.503432 -0.547326 18 1 0 0.210327 -1.131664 -0.092665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539430 0.000000 3 C 2.532720 1.508032 0.000000 4 C 3.760343 2.558189 1.335895 0.000000 5 C 4.563154 3.196558 2.558189 1.508032 0.000000 6 C 5.991201 4.563154 3.760343 2.532720 1.539430 7 H 6.680641 5.241166 4.647354 3.477188 2.179945 8 H 6.499226 5.178760 4.130995 2.803827 2.193927 9 H 6.169098 4.683962 3.895217 2.826975 2.198740 10 H 4.308843 2.857222 2.742952 2.145608 1.092304 11 H 4.773204 3.614774 3.079466 2.132516 1.101283 12 H 4.545288 3.505530 2.074104 1.089677 2.199147 13 H 2.681547 2.199147 1.089677 2.074104 3.505530 14 H 2.173248 1.101283 2.132516 3.079466 3.614774 15 H 2.163588 1.092304 2.145608 2.742952 2.857222 16 H 1.093143 2.179945 3.477188 4.647354 5.241166 17 H 1.096020 2.193927 2.803827 4.130995 5.178760 18 H 1.097674 2.198740 2.826975 3.895217 4.683962 6 7 8 9 10 6 C 0.000000 7 H 1.093143 0.000000 8 H 1.096020 1.759723 0.000000 9 H 1.097674 1.772341 1.768998 0.000000 10 H 2.163588 2.502598 3.084828 2.536916 0.000000 11 H 2.173248 2.498028 2.543421 3.098657 1.756097 12 H 2.681547 3.725395 2.534086 2.929672 3.061897 13 H 4.545288 5.518843 4.741013 4.591632 3.803230 14 H 4.773204 5.427509 5.505380 4.656724 3.079394 15 H 4.308843 4.793383 5.018286 4.594832 2.325810 16 H 6.680641 7.264153 7.296564 6.838200 4.793383 17 H 6.499226 7.296564 6.931773 6.555762 5.018286 18 H 6.169098 6.838200 6.555762 6.516373 4.594832 11 12 13 14 15 11 H 0.000000 12 H 2.706045 0.000000 13 H 3.994304 2.331421 0.000000 14 H 4.255090 3.994304 2.706045 0.000000 15 H 3.079394 3.803230 3.061897 1.756097 0.000000 16 H 5.427509 5.518843 3.725395 2.498028 2.502598 17 H 5.505380 4.741013 2.534086 2.543421 3.084828 18 H 4.656724 4.591632 2.929672 3.098657 2.536916 16 17 18 16 H 0.000000 17 H 1.759723 0.000000 18 H 1.772341 1.768998 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.281283 2.982365 -0.185106 2 6 0 -0.281283 1.573333 -0.445855 3 6 0 -0.113235 0.658279 0.740988 4 6 0 0.113235 -0.658279 0.740988 5 6 0 0.281283 -1.573333 -0.445855 6 6 0 -0.281283 -2.982365 -0.185106 7 1 0 -0.114503 -3.630271 -1.049608 8 1 0 0.207414 -3.459674 0.671987 9 1 0 -1.359478 -2.961013 0.019655 10 1 0 -0.206194 -1.144479 -1.324251 11 1 0 1.353385 -1.641583 -0.688265 12 1 0 0.201907 -1.148092 1.710326 13 1 0 -0.201907 1.148092 1.710326 14 1 0 -1.353385 1.641583 -0.688265 15 1 0 0.206194 1.144479 -1.324251 16 1 0 0.114503 3.630271 -1.049608 17 1 0 -0.207414 3.459674 0.671987 18 1 0 1.359478 2.961013 0.019655 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5537439 1.3506596 1.2795514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.0698374476 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 1.33D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.000000 0.000000 0.005516 Ang= 0.63 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) 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) = -235.924361276 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860215 0.001016220 -0.000026652 2 6 0.002427252 -0.001119694 -0.000280587 3 6 0.001666343 0.000279000 0.002553982 4 6 0.000513894 -0.000182469 -0.003013301 5 6 0.002230469 0.001325917 -0.000700673 6 6 -0.000687281 -0.001084736 0.000352669 7 1 -0.000039421 0.000898973 -0.000111329 8 1 -0.001140846 0.000642503 -0.001741825 9 1 -0.001050035 -0.003148077 -0.001396588 10 1 -0.000650646 -0.000604012 0.000286653 11 1 0.000488315 0.002350481 0.002052786 12 1 -0.000678433 -0.000334409 -0.000569995 13 1 -0.000417107 0.000285903 0.000800797 14 1 -0.000182649 -0.002336948 -0.002117182 15 1 -0.000759559 0.000541574 0.000010440 16 1 0.000084981 -0.000896955 0.000101731 17 1 -0.000284005 -0.000705589 0.002042004 18 1 -0.000661054 0.003072317 0.001757070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148077 RMS 0.001342373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004732289 RMS 0.001410591 Search for a local minimum. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 14 15 DE= -2.87D-04 DEPred=-4.41D-04 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.1213D-01 1.3452D+00 Trust test= 6.50D-01 RLast= 4.48D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00353 0.00355 0.00646 0.01596 Eigenvalues --- 0.01604 0.02733 0.04094 0.04100 0.05270 Eigenvalues --- 0.05372 0.05399 0.05409 0.05435 0.05516 Eigenvalues --- 0.09362 0.09402 0.11989 0.12835 0.15463 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16068 0.17154 0.21858 0.21925 0.22000 Eigenvalues --- 0.24607 0.29313 0.30662 0.31446 0.32288 Eigenvalues --- 0.33837 0.33842 0.33960 0.34084 0.34129 Eigenvalues --- 0.34323 0.34415 0.34545 0.34574 0.35115 Eigenvalues --- 0.35124 0.42252 0.62928 RFO step: Lambda=-7.12518239D-04 EMin= 9.55992631D-04 Quartic linear search produced a step of -0.18712. Iteration 1 RMS(Cart)= 0.07603404 RMS(Int)= 0.00218620 Iteration 2 RMS(Cart)= 0.00364502 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90910 -0.00436 -0.00351 0.00199 -0.00152 2.90758 R2 2.06574 -0.00027 0.00006 -0.00123 -0.00117 2.06457 R3 2.07118 -0.00165 -0.00087 -0.00199 -0.00286 2.06832 R4 2.07430 -0.00334 -0.00081 -0.00014 -0.00095 2.07335 R5 2.84977 -0.00047 0.00111 -0.00449 -0.00338 2.84638 R6 2.08112 -0.00239 -0.00072 -0.00158 -0.00231 2.07882 R7 2.06415 0.00025 0.00163 -0.00129 0.00034 2.06450 R8 2.52448 -0.00473 -0.00129 -0.00154 -0.00283 2.52164 R9 2.05919 -0.00077 -0.00084 0.00029 -0.00055 2.05864 R10 2.84977 -0.00047 0.00111 -0.00449 -0.00338 2.84638 R11 2.05919 -0.00077 -0.00084 0.00029 -0.00055 2.05864 R12 2.90910 -0.00436 -0.00351 0.00199 -0.00152 2.90758 R13 2.06415 0.00025 0.00163 -0.00129 0.00034 2.06450 R14 2.08112 -0.00239 -0.00072 -0.00158 -0.00231 2.07882 R15 2.06574 -0.00027 0.00006 -0.00123 -0.00117 2.06457 R16 2.07118 -0.00165 -0.00087 -0.00199 -0.00286 2.06832 R17 2.07430 -0.00334 -0.00081 -0.00014 -0.00095 2.07335 A1 1.93135 0.00113 0.00160 0.00484 0.00645 1.93779 A2 1.94778 -0.00145 -0.00157 -0.00518 -0.00679 1.94099 A3 1.95276 -0.00196 -0.00208 -0.00585 -0.00796 1.94480 A4 1.86742 0.00087 0.00059 0.01339 0.01397 1.88139 A5 1.88485 0.00028 0.00031 -0.00261 -0.00230 1.88255 A6 1.87608 0.00129 0.00130 -0.00393 -0.00271 1.87338 A7 1.96206 0.00066 0.00207 -0.00660 -0.00452 1.95754 A8 1.91380 -0.00173 -0.00182 -0.01148 -0.01328 1.90052 A9 1.90973 -0.00020 0.00027 0.00098 0.00125 1.91098 A10 1.89581 0.00103 0.00207 0.00718 0.00918 1.90499 A11 1.92296 0.00010 -0.00122 0.00817 0.00694 1.92990 A12 1.85645 0.00009 -0.00160 0.00215 0.00049 1.85694 A13 2.23559 -0.00263 -0.00709 0.01578 0.00867 2.24426 A14 2.00235 0.00159 0.00446 -0.01243 -0.00798 1.99437 A15 2.04518 0.00105 0.00260 -0.00323 -0.00063 2.04455 A16 2.23559 -0.00263 -0.00709 0.01578 0.00867 2.24426 A17 2.04518 0.00105 0.00260 -0.00323 -0.00063 2.04455 A18 2.00235 0.00159 0.00446 -0.01243 -0.00798 1.99437 A19 1.96206 0.00066 0.00207 -0.00660 -0.00452 1.95754 A20 1.92296 0.00010 -0.00122 0.00817 0.00694 1.92990 A21 1.89581 0.00103 0.00207 0.00718 0.00918 1.90499 A22 1.90973 -0.00020 0.00027 0.00098 0.00125 1.91098 A23 1.91380 -0.00173 -0.00182 -0.01148 -0.01328 1.90052 A24 1.85645 0.00009 -0.00160 0.00215 0.00049 1.85694 A25 1.93135 0.00113 0.00160 0.00484 0.00645 1.93779 A26 1.94778 -0.00145 -0.00157 -0.00518 -0.00679 1.94099 A27 1.95276 -0.00196 -0.00208 -0.00585 -0.00796 1.94480 A28 1.86742 0.00087 0.00059 0.01339 0.01397 1.88139 A29 1.88485 0.00028 0.00031 -0.00261 -0.00230 1.88255 A30 1.87608 0.00129 0.00130 -0.00393 -0.00271 1.87338 D1 -3.10825 -0.00041 -0.00261 0.00087 -0.00176 -3.11001 D2 -0.99748 0.00014 0.00013 -0.00238 -0.00224 -0.99972 D3 1.03243 -0.00085 -0.00266 -0.00578 -0.00844 1.02399 D4 -1.03081 0.00049 -0.00184 0.01754 0.01566 -1.01515 D5 1.07997 0.00104 0.00090 0.01428 0.01518 1.09515 D6 3.10988 0.00005 -0.00189 0.01089 0.00898 3.11885 D7 1.07217 -0.00023 -0.00269 0.00480 0.00211 1.07428 D8 -3.10024 0.00032 0.00005 0.00155 0.00163 -3.09861 D9 -1.07034 -0.00067 -0.00274 -0.00185 -0.00457 -1.07491 D10 -2.55226 0.00002 -0.02464 0.13314 0.10848 -2.44379 D11 0.60238 -0.00008 -0.02287 0.12257 0.09968 0.70206 D12 1.60985 0.00105 -0.02516 0.14695 0.12183 1.73169 D13 -1.51869 0.00096 -0.02339 0.13637 0.11303 -1.40565 D14 -0.41723 0.00029 -0.02374 0.13570 0.11193 -0.30529 D15 2.73742 0.00020 -0.02197 0.12512 0.10313 2.84055 D16 0.01768 -0.00008 0.00159 -0.01812 -0.01654 0.00113 D17 -3.13724 0.00002 -0.00019 -0.00738 -0.00757 3.13837 D18 -3.13724 0.00002 -0.00019 -0.00738 -0.00757 3.13837 D19 -0.00898 0.00012 -0.00198 0.00337 0.00140 -0.00758 D20 -2.55226 0.00002 -0.02464 0.13314 0.10848 -2.44379 D21 -0.41723 0.00029 -0.02374 0.13570 0.11193 -0.30529 D22 1.60985 0.00105 -0.02516 0.14695 0.12183 1.73169 D23 0.60238 -0.00008 -0.02287 0.12257 0.09968 0.70206 D24 2.73742 0.00020 -0.02197 0.12512 0.10313 2.84055 D25 -1.51869 0.00096 -0.02339 0.13637 0.11303 -1.40565 D26 -3.10825 -0.00041 -0.00261 0.00087 -0.00176 -3.11001 D27 -1.03081 0.00049 -0.00184 0.01754 0.01566 -1.01515 D28 1.07217 -0.00023 -0.00269 0.00480 0.00211 1.07428 D29 1.03243 -0.00085 -0.00266 -0.00578 -0.00844 1.02399 D30 3.10988 0.00005 -0.00189 0.01089 0.00898 3.11885 D31 -1.07034 -0.00067 -0.00274 -0.00185 -0.00457 -1.07491 D32 -0.99748 0.00014 0.00013 -0.00238 -0.00224 -0.99972 D33 1.07997 0.00104 0.00090 0.01428 0.01518 1.09515 D34 -3.10024 0.00032 0.00005 0.00155 0.00163 -3.09861 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.261798 0.001800 NO RMS Displacement 0.076618 0.001200 NO Predicted change in Energy=-4.435618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029931 -0.074167 0.074163 2 6 0 0.024211 0.408465 1.534131 3 6 0 1.371645 0.167269 2.162626 4 6 0 1.650677 -0.246815 3.400078 5 6 0 0.696100 -0.589933 4.513547 6 6 0 1.193818 -0.087661 5.880065 7 1 0 0.504302 -0.373785 6.677754 8 1 0 2.176366 -0.505102 6.121489 9 1 0 1.290350 1.005158 5.894569 10 1 0 -0.294332 -0.175497 4.311529 11 1 0 0.572326 -1.682065 4.559008 12 1 0 2.702203 -0.362573 3.660178 13 1 0 2.215488 0.366946 1.503221 14 1 0 -0.199333 1.485219 1.561840 15 1 0 -0.762063 -0.084636 2.110454 16 1 0 -1.003801 0.138309 -0.373094 17 1 0 0.733035 0.420557 -0.534996 18 1 0 0.144694 -1.154981 0.002533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538626 0.000000 3 C 2.526734 1.506240 0.000000 4 C 3.730411 2.560575 1.334396 0.000000 5 C 4.527832 3.213278 2.560575 1.506240 0.000000 6 C 5.933484 4.527832 3.730411 2.526734 1.538626 7 H 6.631937 5.224869 4.629406 3.474688 2.183414 8 H 6.451636 5.148809 4.095395 2.783728 2.187204 9 H 6.065081 4.579582 3.825711 2.814206 2.191956 10 H 4.246816 2.855945 2.740575 2.149160 1.092485 11 H 4.802279 3.717610 3.130750 2.136798 1.100063 12 H 4.517437 3.505170 2.072144 1.089384 2.191889 13 H 2.697906 2.191889 1.089384 2.072144 3.505170 14 H 2.161843 1.100063 2.136798 3.130750 3.717610 15 H 2.163933 1.092485 2.149160 2.740575 2.855945 16 H 1.092523 2.183414 3.474688 4.629406 5.224869 17 H 1.094506 2.187204 2.783728 4.095395 5.148809 18 H 1.097170 2.191956 2.814206 3.825711 4.579582 6 7 8 9 10 6 C 0.000000 7 H 1.092523 0.000000 8 H 1.094506 1.767052 0.000000 9 H 1.097170 1.769953 1.765616 0.000000 10 H 2.163933 2.505225 3.080413 2.532030 0.000000 11 H 2.161843 2.491045 2.529730 3.085522 1.755587 12 H 2.697906 3.733183 2.520887 2.975990 3.072210 13 H 4.517437 5.500239 4.700043 4.532895 3.805264 14 H 4.802279 5.488494 5.513231 4.606751 3.213688 15 H 4.246816 4.748422 4.989946 4.440673 2.252057 16 H 6.631937 7.228490 7.259962 6.730390 4.748422 17 H 6.451636 7.259962 6.873779 6.480097 4.989946 18 H 6.065081 6.730390 6.480097 6.379249 4.440673 11 12 13 14 15 11 H 0.000000 12 H 2.661828 0.000000 13 H 4.029424 2.328423 0.000000 14 H 4.428335 4.029424 2.661828 0.000000 15 H 3.213688 3.805264 3.072210 1.755587 0.000000 16 H 5.488494 5.500239 3.733183 2.491045 2.505225 17 H 5.513231 4.700043 2.520887 2.529730 3.080413 18 H 4.606751 4.532895 2.975990 3.085522 2.532030 16 17 18 16 H 0.000000 17 H 1.767052 0.000000 18 H 1.769953 1.765616 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.325524 2.948829 -0.204264 2 6 0 -0.325524 1.573316 -0.431133 3 6 0 -0.134911 0.653416 0.746242 4 6 0 0.134911 -0.653416 0.746242 5 6 0 0.325524 -1.573316 -0.431133 6 6 0 -0.325524 -2.948829 -0.204264 7 1 0 -0.149054 -3.611170 -1.055010 8 1 0 0.078976 -3.435982 0.688488 9 1 0 -1.410335 -2.860884 -0.065579 10 1 0 -0.080810 -1.123125 -1.339837 11 1 0 1.402032 -1.713722 -0.608770 12 1 0 0.239005 -1.139414 1.715637 13 1 0 -0.239005 1.139414 1.715637 14 1 0 -1.402032 1.713722 -0.608770 15 1 0 0.080810 1.123125 -1.339837 16 1 0 0.149054 3.611170 -1.055010 17 1 0 -0.078976 3.435982 0.688488 18 1 0 1.410335 2.860884 -0.065579 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0910809 1.3670441 1.3000221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.4434678256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 1.57D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.000000 0.000000 0.004509 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.925010167 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111682 -0.001565019 0.000856560 2 6 0.000579989 -0.001060693 -0.000472595 3 6 0.000771351 0.000891078 0.001002269 4 6 0.000374834 -0.000840330 -0.001243741 5 6 0.000629154 0.001114229 0.000217860 6 6 -0.000375582 0.001553334 -0.000800963 7 1 0.000159858 -0.000025238 -0.000005217 8 1 -0.000864518 -0.000128582 -0.000432449 9 1 -0.000622460 -0.002727845 -0.000783021 10 1 -0.000164645 -0.000580536 0.000083063 11 1 0.000447062 0.001599664 0.000470390 12 1 -0.000247996 -0.000202311 -0.000709035 13 1 0.000042369 0.000193207 0.000752355 14 1 0.000353419 -0.001564222 -0.000639030 15 1 -0.000232639 0.000562946 0.000000634 16 1 0.000145662 0.000038765 -0.000059148 17 1 -0.000624678 0.000062647 0.000746183 18 1 -0.000482865 0.002678906 0.001015884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727845 RMS 0.000874514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035772 RMS 0.001026867 Search for a local minimum. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 15 16 DE= -6.49D-04 DEPred=-4.44D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 3.5676D-01 1.1558D+00 Trust test= 1.46D+00 RLast= 3.85D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00353 0.00354 0.00646 0.01607 Eigenvalues --- 0.01623 0.02977 0.04117 0.04120 0.05345 Eigenvalues --- 0.05447 0.05455 0.05461 0.05487 0.05957 Eigenvalues --- 0.09291 0.10114 0.12555 0.12806 0.15488 Eigenvalues --- 0.15946 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16144 0.16438 0.21607 0.21922 0.22000 Eigenvalues --- 0.24888 0.29313 0.29476 0.31446 0.32484 Eigenvalues --- 0.33428 0.33837 0.33842 0.34089 0.34129 Eigenvalues --- 0.34218 0.34415 0.34545 0.34842 0.35083 Eigenvalues --- 0.35124 0.36132 0.59700 RFO step: Lambda=-5.35650462D-04 EMin= 4.29256978D-04 Quartic linear search produced a step of 1.41435. Iteration 1 RMS(Cart)= 0.15010972 RMS(Int)= 0.02665946 Iteration 2 RMS(Cart)= 0.05607486 RMS(Int)= 0.00095196 Iteration 3 RMS(Cart)= 0.00139137 RMS(Int)= 0.00007002 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007002 ClnCor: largest displacement from symmetrization is 9.00D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90758 -0.00278 -0.00215 -0.00091 -0.00305 2.90453 R2 2.06457 -0.00010 -0.00166 -0.00013 -0.00179 2.06278 R3 2.06832 -0.00082 -0.00405 0.00002 -0.00403 2.06429 R4 2.07335 -0.00278 -0.00135 -0.00724 -0.00858 2.06477 R5 2.84638 -0.00061 -0.00479 -0.00496 -0.00975 2.83664 R6 2.07882 -0.00162 -0.00326 -0.00326 -0.00652 2.07230 R7 2.06450 -0.00009 0.00049 -0.00475 -0.00427 2.06023 R8 2.52164 -0.00304 -0.00401 -0.00052 -0.00453 2.51711 R9 2.05864 -0.00039 -0.00078 0.00077 -0.00001 2.05863 R10 2.84638 -0.00061 -0.00479 -0.00496 -0.00975 2.83664 R11 2.05864 -0.00039 -0.00078 0.00077 -0.00001 2.05863 R12 2.90758 -0.00278 -0.00215 -0.00091 -0.00305 2.90453 R13 2.06450 -0.00009 0.00049 -0.00475 -0.00427 2.06023 R14 2.07882 -0.00162 -0.00326 -0.00326 -0.00652 2.07230 R15 2.06457 -0.00010 -0.00166 -0.00013 -0.00179 2.06278 R16 2.06832 -0.00082 -0.00405 0.00002 -0.00403 2.06429 R17 2.07335 -0.00278 -0.00135 -0.00724 -0.00858 2.06477 A1 1.93779 0.00040 0.00912 -0.00268 0.00646 1.94425 A2 1.94099 -0.00046 -0.00961 0.00194 -0.00779 1.93320 A3 1.94480 -0.00110 -0.01126 -0.00014 -0.01149 1.93331 A4 1.88139 0.00005 0.01976 -0.00677 0.01299 1.89439 A5 1.88255 0.00038 -0.00325 0.00415 0.00094 1.88349 A6 1.87338 0.00079 -0.00383 0.00354 -0.00052 1.87285 A7 1.95754 0.00094 -0.00639 0.00309 -0.00333 1.95422 A8 1.90052 -0.00050 -0.01878 0.00398 -0.01481 1.88571 A9 1.91098 -0.00037 0.00177 -0.00197 -0.00019 1.91079 A10 1.90499 -0.00013 0.01299 -0.01148 0.00133 1.90633 A11 1.92990 -0.00007 0.00982 0.00441 0.01420 1.94410 A12 1.85694 0.00008 0.00070 0.00186 0.00242 1.85936 A13 2.24426 -0.00298 0.01227 0.00173 0.01396 2.25822 A14 1.99437 0.00203 -0.01129 0.00052 -0.01081 1.98356 A15 2.04455 0.00095 -0.00090 -0.00225 -0.00319 2.04136 A16 2.24426 -0.00298 0.01227 0.00173 0.01396 2.25822 A17 2.04455 0.00095 -0.00090 -0.00225 -0.00319 2.04136 A18 1.99437 0.00203 -0.01129 0.00052 -0.01081 1.98356 A19 1.95754 0.00094 -0.00639 0.00309 -0.00333 1.95422 A20 1.92990 -0.00007 0.00982 0.00441 0.01420 1.94410 A21 1.90499 -0.00013 0.01299 -0.01148 0.00133 1.90633 A22 1.91098 -0.00037 0.00177 -0.00197 -0.00019 1.91079 A23 1.90052 -0.00050 -0.01878 0.00398 -0.01481 1.88571 A24 1.85694 0.00008 0.00070 0.00186 0.00242 1.85936 A25 1.93779 0.00040 0.00912 -0.00268 0.00646 1.94425 A26 1.94099 -0.00046 -0.00961 0.00194 -0.00779 1.93320 A27 1.94480 -0.00110 -0.01126 -0.00014 -0.01149 1.93331 A28 1.88139 0.00005 0.01976 -0.00677 0.01299 1.89439 A29 1.88255 0.00038 -0.00325 0.00415 0.00094 1.88349 A30 1.87338 0.00079 -0.00383 0.00354 -0.00052 1.87285 D1 -3.11001 0.00004 -0.00249 0.01377 0.01123 -3.09878 D2 -0.99972 0.00015 -0.00317 0.00404 0.00090 -0.99882 D3 1.02399 -0.00024 -0.01194 0.00741 -0.00454 1.01945 D4 -1.01515 0.00007 0.02215 0.00472 0.02677 -0.98838 D5 1.09515 0.00017 0.02148 -0.00501 0.01644 1.11159 D6 3.11885 -0.00022 0.01270 -0.00165 0.01100 3.12986 D7 1.07428 0.00003 0.00299 0.01042 0.01344 1.08772 D8 -3.09861 0.00014 0.00231 0.00068 0.00311 -3.09550 D9 -1.07491 -0.00025 -0.00646 0.00405 -0.00233 -1.07723 D10 -2.44379 0.00034 0.15343 0.10856 0.26193 -2.18185 D11 0.70206 0.00031 0.14098 0.10612 0.24709 0.94914 D12 1.73169 0.00045 0.17231 0.10936 0.28173 2.01342 D13 -1.40565 0.00041 0.15987 0.10693 0.26689 -1.13877 D14 -0.30529 0.00047 0.15831 0.11139 0.26964 -0.03565 D15 2.84055 0.00044 0.14587 0.10895 0.25479 3.09534 D16 0.00113 0.00013 -0.02340 0.00435 -0.01910 -0.01797 D17 3.13837 0.00016 -0.01071 0.00685 -0.00386 3.13452 D18 3.13837 0.00016 -0.01071 0.00685 -0.00386 3.13452 D19 -0.00758 0.00020 0.00198 0.00935 0.01139 0.00381 D20 -2.44379 0.00034 0.15343 0.10856 0.26193 -2.18185 D21 -0.30529 0.00047 0.15831 0.11139 0.26964 -0.03565 D22 1.73169 0.00045 0.17231 0.10936 0.28173 2.01342 D23 0.70206 0.00031 0.14098 0.10612 0.24709 0.94914 D24 2.84055 0.00044 0.14587 0.10895 0.25479 3.09534 D25 -1.40565 0.00041 0.15987 0.10693 0.26689 -1.13877 D26 -3.11001 0.00004 -0.00249 0.01377 0.01123 -3.09878 D27 -1.01515 0.00007 0.02215 0.00472 0.02677 -0.98838 D28 1.07428 0.00003 0.00299 0.01042 0.01344 1.08772 D29 1.02399 -0.00024 -0.01194 0.00741 -0.00454 1.01945 D30 3.11885 -0.00022 0.01270 -0.00165 0.01100 3.12986 D31 -1.07491 -0.00025 -0.00646 0.00405 -0.00233 -1.07723 D32 -0.99972 0.00015 -0.00317 0.00404 0.00090 -0.99882 D33 1.09515 0.00017 0.02148 -0.00501 0.01644 1.11159 D34 -3.09861 0.00014 0.00231 0.00068 0.00311 -3.09550 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.653777 0.001800 NO RMS Displacement 0.201883 0.001200 NO Predicted change in Energy=-9.528325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085176 -0.098159 0.186593 2 6 0 0.089156 0.559029 1.565038 3 6 0 1.419582 0.232387 2.178651 4 6 0 1.693427 -0.307917 3.364948 5 6 0 0.755589 -0.734988 4.456425 6 6 0 1.096163 -0.070439 5.799847 7 1 0 0.435983 -0.420026 6.595770 8 1 0 2.128599 -0.283142 6.086408 9 1 0 0.994849 1.015349 5.731736 10 1 0 -0.281117 -0.519585 4.196734 11 1 0 0.825146 -1.821495 4.587653 12 1 0 2.744281 -0.464549 3.605608 13 1 0 2.267183 0.473075 1.538036 14 1 0 0.007758 1.645012 1.436304 15 1 0 -0.732913 0.261328 2.216324 16 1 0 -1.036967 0.180057 -0.269730 17 1 0 0.722410 0.196012 -0.487613 18 1 0 -0.058199 -1.187238 0.270364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537009 0.000000 3 C 2.518303 1.501083 0.000000 4 C 3.648200 2.562217 1.331999 0.000000 5 C 4.398170 3.237087 2.562217 1.501083 0.000000 6 C 5.736283 4.398170 3.648200 2.518303 1.537009 7 H 6.438381 5.136838 4.572095 3.468709 2.185897 8 H 6.304192 5.031040 4.004877 2.756144 2.178570 9 H 5.758035 4.288343 3.663038 2.800130 2.178840 10 H 4.036982 2.868159 2.744176 2.153020 1.090228 11 H 4.813304 3.917241 3.221037 2.130689 1.096612 12 H 4.453058 3.501618 2.068031 1.089378 2.179890 13 H 2.772418 2.179890 1.089378 2.068031 3.501618 14 H 2.146873 1.096612 2.130689 3.221037 3.917241 15 H 2.160695 1.090228 2.153020 2.744176 2.868159 16 H 1.091578 2.185897 3.468709 4.572095 5.136838 17 H 1.092376 2.178570 2.756144 4.004877 5.031040 18 H 1.092629 2.178840 2.800130 3.663038 4.288343 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.092376 1.772889 0.000000 9 H 1.092629 1.766122 1.759904 0.000000 10 H 2.160695 2.505897 3.071401 2.518004 0.000000 11 H 2.146873 2.479536 2.512327 3.063562 1.752600 12 H 2.772418 3.777736 2.562487 3.125865 3.083098 13 H 4.453058 5.452669 4.612890 4.415883 3.814169 14 H 4.813304 5.573854 5.462528 4.452141 3.519787 15 H 4.036982 4.583678 4.843784 3.988964 2.176228 16 H 6.438381 7.047324 7.115887 6.390899 4.583678 17 H 6.304192 7.115887 6.739785 6.279000 4.843784 18 H 5.758035 6.390899 6.279000 5.982214 3.988964 11 12 13 14 15 11 H 0.000000 12 H 2.547311 0.000000 13 H 4.079790 2.319831 0.000000 14 H 4.755606 4.079790 2.547311 0.000000 15 H 3.519787 3.814169 3.083098 1.752600 0.000000 16 H 5.573854 5.452669 3.777736 2.479536 2.505897 17 H 5.462528 4.612890 2.562487 2.512327 3.071401 18 H 4.452141 4.415883 3.125865 3.063562 2.518004 16 17 18 16 H 0.000000 17 H 1.772889 0.000000 18 H 1.766122 1.759904 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.224886 2.859312 -0.289095 2 6 0 -0.536708 1.526967 -0.374120 3 6 0 -0.224886 0.626883 0.785994 4 6 0 0.224886 -0.626883 0.785994 5 6 0 0.536708 -1.526967 -0.374120 6 6 0 -0.224886 -2.859312 -0.289095 7 1 0 0.041162 -3.523422 -1.113545 8 1 0 -0.008194 -3.369882 0.651993 9 1 0 -1.303948 -2.691922 -0.327115 10 1 0 0.315037 -1.041510 -1.324799 11 1 0 1.610520 -1.749335 -0.380176 12 1 0 0.389923 -1.092412 1.756968 13 1 0 -0.389923 1.092412 1.756968 14 1 0 -1.610520 1.749335 -0.380176 15 1 0 -0.315037 1.041510 -1.324799 16 1 0 -0.041162 3.523422 -1.113545 17 1 0 0.008194 3.369882 0.651993 18 1 0 1.303948 2.691922 -0.327115 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7011699 1.4300790 1.3700481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 229.6627949798 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.03D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999699 -0.000000 0.000000 -0.024539 Ang= -2.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.925800620 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0050 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 0.000673156 -0.002079964 0.001694230 2 6 -0.001134014 -0.000934825 -0.001300208 3 6 0.000896429 0.001826755 -0.001511484 4 6 0.001580271 -0.001717097 0.000989708 5 6 -0.000589099 0.000858533 0.001663223 6 6 -0.000244741 0.002098932 -0.001784485 7 1 0.000280464 -0.000861560 0.000423702 8 1 0.000038703 -0.000650844 0.001110523 9 1 -0.000132551 0.000143705 0.000087618 10 1 -0.001109290 0.000014925 -0.000896912 11 1 0.000031469 -0.000424775 -0.001114545 12 1 0.000103002 0.000140221 -0.000760755 13 1 0.000412089 -0.000117415 0.000652238 14 1 0.000441544 0.000445718 0.001014894 15 1 -0.000648590 -0.000092756 0.001267252 16 1 0.000012088 0.000874513 -0.000485335 17 1 -0.000466998 0.000631881 -0.001020292 18 1 -0.000143930 -0.000155947 -0.000029371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098932 RMS 0.000956421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004220561 RMS 0.000965580 Search for a local minimum. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -7.90D-04 DEPred=-9.53D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 6.0000D-01 2.7529D+00 Trust test= 8.30D-01 RLast= 9.18D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00353 0.00354 0.00646 0.01611 Eigenvalues --- 0.01616 0.02988 0.04098 0.04137 0.05155 Eigenvalues --- 0.05458 0.05495 0.05513 0.05579 0.06035 Eigenvalues --- 0.09224 0.10184 0.11947 0.12784 0.12921 Eigenvalues --- 0.15790 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.16214 0.19376 0.21925 0.22000 Eigenvalues --- 0.22603 0.29313 0.30448 0.31446 0.32447 Eigenvalues --- 0.33676 0.33837 0.33842 0.34062 0.34129 Eigenvalues --- 0.34193 0.34415 0.34545 0.34882 0.35052 Eigenvalues --- 0.35124 0.39227 0.59250 RFO step: Lambda=-3.66026899D-04 EMin= 1.08568905D-03 Quartic linear search produced a step of 0.02580. Iteration 1 RMS(Cart)= 0.03805539 RMS(Int)= 0.00030884 Iteration 2 RMS(Cart)= 0.00064674 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000734 ClnCor: largest displacement from symmetrization is 3.97D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90453 0.00016 -0.00008 -0.00623 -0.00631 2.89822 R2 2.06278 0.00041 -0.00005 0.00050 0.00045 2.06323 R3 2.06429 0.00045 -0.00010 -0.00099 -0.00109 2.06320 R4 2.06477 0.00015 -0.00022 -0.00496 -0.00518 2.05959 R5 2.83664 0.00037 -0.00025 0.00028 0.00003 2.83666 R6 2.07230 0.00029 -0.00017 -0.00310 -0.00327 2.06903 R7 2.06023 0.00127 -0.00011 0.00229 0.00218 2.06242 R8 2.51711 -0.00010 -0.00012 -0.00216 -0.00227 2.51484 R9 2.05863 -0.00009 -0.00000 -0.00145 -0.00145 2.05718 R10 2.83664 0.00037 -0.00025 0.00028 0.00003 2.83666 R11 2.05863 -0.00009 -0.00000 -0.00145 -0.00145 2.05718 R12 2.90453 0.00016 -0.00008 -0.00623 -0.00631 2.89822 R13 2.06023 0.00127 -0.00011 0.00229 0.00218 2.06242 R14 2.07230 0.00029 -0.00017 -0.00310 -0.00327 2.06903 R15 2.06278 0.00041 -0.00005 0.00050 0.00045 2.06323 R16 2.06429 0.00045 -0.00010 -0.00099 -0.00109 2.06320 R17 2.06477 0.00015 -0.00022 -0.00496 -0.00518 2.05959 A1 1.94425 -0.00049 0.00017 0.00036 0.00053 1.94478 A2 1.93320 0.00076 -0.00020 0.00010 -0.00010 1.93310 A3 1.93331 0.00025 -0.00030 -0.00323 -0.00353 1.92978 A4 1.89439 -0.00078 0.00034 -0.00402 -0.00368 1.89071 A5 1.88349 0.00024 0.00002 0.00236 0.00238 1.88588 A6 1.87285 -0.00001 -0.00001 0.00461 0.00459 1.87744 A7 1.95422 0.00108 -0.00009 0.00843 0.00834 1.96255 A8 1.88571 0.00076 -0.00038 0.00195 0.00157 1.88727 A9 1.91079 -0.00011 -0.00000 0.00039 0.00039 1.91117 A10 1.90633 -0.00103 0.00003 -0.00379 -0.00377 1.90255 A11 1.94410 -0.00066 0.00037 -0.00289 -0.00254 1.94155 A12 1.85936 -0.00007 0.00006 -0.00463 -0.00458 1.85478 A13 2.25822 -0.00422 0.00036 -0.02114 -0.02079 2.23743 A14 1.98356 0.00289 -0.00028 0.01467 0.01438 1.99794 A15 2.04136 0.00133 -0.00008 0.00641 0.00632 2.04769 A16 2.25822 -0.00422 0.00036 -0.02114 -0.02079 2.23743 A17 2.04136 0.00133 -0.00008 0.00641 0.00632 2.04769 A18 1.98356 0.00289 -0.00028 0.01467 0.01438 1.99794 A19 1.95422 0.00108 -0.00009 0.00843 0.00834 1.96255 A20 1.94410 -0.00066 0.00037 -0.00289 -0.00254 1.94155 A21 1.90633 -0.00103 0.00003 -0.00379 -0.00377 1.90255 A22 1.91079 -0.00011 -0.00000 0.00039 0.00039 1.91117 A23 1.88571 0.00076 -0.00038 0.00195 0.00157 1.88727 A24 1.85936 -0.00007 0.00006 -0.00463 -0.00458 1.85478 A25 1.94425 -0.00049 0.00017 0.00036 0.00053 1.94478 A26 1.93320 0.00076 -0.00020 0.00010 -0.00010 1.93310 A27 1.93331 0.00025 -0.00030 -0.00323 -0.00353 1.92978 A28 1.89439 -0.00078 0.00034 -0.00402 -0.00368 1.89071 A29 1.88349 0.00024 0.00002 0.00236 0.00238 1.88588 A30 1.87285 -0.00001 -0.00001 0.00461 0.00459 1.87744 D1 -3.09878 0.00029 0.00029 0.00277 0.00306 -3.09572 D2 -0.99882 0.00018 0.00002 0.00453 0.00456 -0.99426 D3 1.01945 0.00046 -0.00012 0.00031 0.00019 1.01964 D4 -0.98838 -0.00050 0.00069 -0.00201 -0.00132 -0.98970 D5 1.11159 -0.00061 0.00042 -0.00025 0.00018 1.11176 D6 3.12986 -0.00033 0.00028 -0.00447 -0.00419 3.12567 D7 1.08772 0.00014 0.00035 0.00173 0.00207 1.08979 D8 -3.09550 0.00003 0.00008 0.00348 0.00357 -3.09194 D9 -1.07723 0.00031 -0.00006 -0.00074 -0.00080 -1.07803 D10 -2.18185 0.00041 0.00676 0.01267 0.01943 -2.16242 D11 0.94914 0.00040 0.00637 0.00587 0.01224 0.96138 D12 2.01342 -0.00054 0.00727 0.00743 0.01472 2.02814 D13 -1.13877 -0.00055 0.00689 0.00063 0.00752 -1.13124 D14 -0.03565 0.00058 0.00696 0.01720 0.02415 -0.01150 D15 3.09534 0.00057 0.00657 0.01040 0.01696 3.11230 D16 -0.01797 0.00004 -0.00049 -0.00975 -0.01023 -0.02820 D17 3.13452 0.00005 -0.00010 -0.00280 -0.00289 3.13162 D18 3.13452 0.00005 -0.00010 -0.00280 -0.00289 3.13162 D19 0.00381 0.00005 0.00029 0.00416 0.00444 0.00825 D20 -2.18185 0.00041 0.00676 0.01267 0.01943 -2.16242 D21 -0.03565 0.00058 0.00696 0.01720 0.02415 -0.01150 D22 2.01342 -0.00054 0.00727 0.00743 0.01472 2.02814 D23 0.94914 0.00040 0.00637 0.00587 0.01224 0.96138 D24 3.09534 0.00057 0.00657 0.01040 0.01696 3.11230 D25 -1.13877 -0.00055 0.00689 0.00063 0.00752 -1.13124 D26 -3.09878 0.00029 0.00029 0.00277 0.00306 -3.09572 D27 -0.98838 -0.00050 0.00069 -0.00201 -0.00132 -0.98970 D28 1.08772 0.00014 0.00035 0.00173 0.00207 1.08979 D29 1.01945 0.00046 -0.00012 0.00031 0.00019 1.01964 D30 3.12986 -0.00033 0.00028 -0.00447 -0.00419 3.12567 D31 -1.07723 0.00031 -0.00006 -0.00074 -0.00080 -1.07803 D32 -0.99882 0.00018 0.00002 0.00453 0.00456 -0.99426 D33 1.11159 -0.00061 0.00042 -0.00025 0.00018 1.11176 D34 -3.09550 0.00003 0.00008 0.00348 0.00357 -3.09194 Item Value Threshold Converged? Maximum Force 0.004221 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.108300 0.001800 NO RMS Displacement 0.038183 0.001200 NO Predicted change in Energy=-1.851058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101774 -0.104527 0.219300 2 6 0 0.110805 0.556512 1.586774 3 6 0 1.455227 0.238917 2.174100 4 6 0 1.728299 -0.311325 3.354643 5 6 0 0.766354 -0.731036 4.427860 6 6 0 1.067325 -0.066083 5.776712 7 1 0 0.387370 -0.417633 6.555260 8 1 0 2.090526 -0.278299 6.093011 9 1 0 0.963992 1.016289 5.701552 10 1 0 -0.264767 -0.519586 4.139424 11 1 0 0.831419 -1.815878 4.560705 12 1 0 2.776504 -0.472441 3.600379 13 1 0 2.297990 0.483757 1.529986 14 1 0 0.024802 1.640428 1.458340 15 1 0 -0.694934 0.263735 2.262188 16 1 0 -1.064759 0.174281 -0.213123 17 1 0 0.685461 0.187847 -0.478410 18 1 0 -0.074088 -1.190249 0.310397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533671 0.000000 3 C 2.522587 1.501096 0.000000 4 C 3.636249 2.548488 1.330795 0.000000 5 C 4.342596 3.187365 2.548488 1.501096 0.000000 6 C 5.679181 4.342596 3.636249 2.522587 1.533671 7 H 6.362522 5.070631 4.556966 3.471792 2.183502 8 H 6.271910 4.992232 4.003621 2.762419 2.175116 9 H 5.696242 4.227377 3.645345 2.802625 2.171289 10 H 3.945404 2.795544 2.719597 2.152108 1.091383 11 H 4.758925 3.871923 3.210483 2.126655 1.094881 12 H 4.455507 3.495612 2.070284 1.088613 2.189132 13 H 2.796935 2.189132 1.088613 2.070284 3.495612 14 H 2.143854 1.094881 2.126655 3.210483 3.871923 15 H 2.158900 1.091383 2.152108 2.719597 2.795544 16 H 1.091817 2.183502 3.471792 4.556966 5.070631 17 H 1.091797 2.175116 2.762419 4.003621 4.992232 18 H 1.089889 2.171289 2.802625 3.645345 4.227377 6 7 8 9 10 6 C 0.000000 7 H 1.091817 0.000000 8 H 1.091797 1.770263 0.000000 9 H 1.089889 1.765629 1.760193 0.000000 10 H 2.158900 2.504384 3.069549 2.511774 0.000000 11 H 2.143854 2.475989 2.509474 3.056187 1.749136 12 H 2.796935 3.800301 2.592579 3.149038 3.089033 13 H 4.455507 5.451271 4.630871 4.411928 3.792571 14 H 4.758925 5.508689 5.424841 4.390498 3.455101 15 H 3.945404 4.479521 4.767367 3.891991 2.079098 16 H 6.362522 6.947665 7.065973 6.309373 4.479521 17 H 6.271910 7.065973 6.736102 6.241460 4.767367 18 H 5.696242 6.309373 6.241460 5.917006 3.891991 11 12 13 14 15 11 H 0.000000 12 H 2.551549 0.000000 13 H 4.077304 2.330197 0.000000 14 H 4.713953 4.077304 2.551549 0.000000 15 H 3.455101 3.792571 3.089033 1.749136 0.000000 16 H 5.508689 5.451271 3.800301 2.475989 2.504384 17 H 5.424841 4.630871 2.592579 2.509474 3.069549 18 H 4.390498 4.411928 3.149038 3.056187 2.511774 16 17 18 16 H 0.000000 17 H 1.770263 0.000000 18 H 1.765629 1.760193 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 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 0.229711 2.830284 -0.318459 2 6 0 -0.534537 1.501364 -0.363668 3 6 0 -0.229711 0.624489 0.815934 4 6 0 0.229711 -0.624489 0.815934 5 6 0 0.534537 -1.501364 -0.363668 6 6 0 -0.229711 -2.830284 -0.318459 7 1 0 0.038806 -3.473616 -1.158749 8 1 0 -0.016460 -3.368011 0.607497 9 1 0 -1.304757 -2.655250 -0.357150 10 1 0 0.319567 -0.989211 -1.303139 11 1 0 1.606314 -1.724846 -0.374377 12 1 0 0.398472 -1.094840 1.783079 13 1 0 -0.398472 1.094840 1.783079 14 1 0 -1.606314 1.724846 -0.374377 15 1 0 -0.319567 0.989211 -1.303139 16 1 0 -0.038806 3.473616 -1.158749 17 1 0 0.016460 3.368011 0.607497 18 1 0 1.304757 2.655250 -0.357150 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4018375 1.4604478 1.3920557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.3542312459 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.12D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000281 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.925950045 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000577148 -0.000865106 0.000784993 2 6 -0.001343599 0.000614651 -0.000426839 3 6 -0.000325074 0.000660006 -0.001921870 4 6 0.000533487 -0.000650778 0.001877963 5 6 -0.001000681 -0.000718445 0.000920717 6 6 0.000136704 0.000896712 -0.000935383 7 1 0.000109145 -0.000649631 0.000240527 8 1 0.000511603 -0.000300609 0.001166578 9 1 -0.000029045 0.001913232 0.000488499 10 1 -0.000000198 -0.000007386 -0.000418689 11 1 0.000152594 -0.001660156 -0.000602384 12 1 0.000195688 -0.000107978 -0.000115760 13 1 0.000215830 0.000126198 0.000029064 14 1 0.000241151 0.001677589 0.000519432 15 1 0.000167795 0.000014806 0.000383381 16 1 -0.000052358 0.000652146 -0.000252490 17 1 -0.000028921 0.000321980 -0.001268267 18 1 -0.000061268 -0.001917231 -0.000469472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921870 RMS 0.000811572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979582 RMS 0.000732504 Search for a local minimum. Step number 18 out of a maximum of 91 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 17 18 DE= -1.49D-04 DEPred=-1.85D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.0091D+00 2.2221D-01 Trust test= 8.07D-01 RLast= 7.41D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00097 0.00353 0.00354 0.00646 0.01607 Eigenvalues --- 0.01646 0.03007 0.04079 0.04095 0.05299 Eigenvalues --- 0.05468 0.05472 0.05522 0.05590 0.05800 Eigenvalues --- 0.09314 0.09705 0.12529 0.12841 0.15371 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16122 0.16919 0.21312 0.21925 0.22000 Eigenvalues --- 0.23397 0.29313 0.29817 0.31446 0.32721 Eigenvalues --- 0.33203 0.33837 0.33842 0.34065 0.34129 Eigenvalues --- 0.34356 0.34415 0.34545 0.34553 0.35124 Eigenvalues --- 0.35220 0.35880 0.61673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-2.98395683D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07838951 RMS(Int)= 0.00205268 Iteration 2 RMS(Cart)= 0.00335886 RMS(Int)= 0.00001748 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00001736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001736 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89822 0.00180 -0.01262 0.01797 0.00535 2.90357 R2 2.06323 0.00031 0.00090 0.00069 0.00159 2.06482 R3 2.06320 0.00088 -0.00219 0.00447 0.00228 2.06548 R4 2.05959 0.00187 -0.01036 0.01551 0.00515 2.06475 R5 2.83666 0.00084 0.00005 0.00238 0.00243 2.83909 R6 2.06903 0.00158 -0.00654 0.01011 0.00357 2.07260 R7 2.06242 0.00011 0.00437 -0.00280 0.00157 2.06399 R8 2.51484 0.00298 -0.00455 0.00934 0.00479 2.51963 R9 2.05718 0.00018 -0.00289 0.00322 0.00033 2.05751 R10 2.83666 0.00084 0.00005 0.00238 0.00243 2.83909 R11 2.05718 0.00018 -0.00289 0.00322 0.00033 2.05751 R12 2.89822 0.00180 -0.01262 0.01797 0.00535 2.90357 R13 2.06242 0.00011 0.00437 -0.00280 0.00157 2.06399 R14 2.06903 0.00158 -0.00654 0.01011 0.00357 2.07260 R15 2.06323 0.00031 0.00090 0.00069 0.00159 2.06482 R16 2.06320 0.00088 -0.00219 0.00447 0.00228 2.06548 R17 2.05959 0.00187 -0.01036 0.01551 0.00515 2.06475 A1 1.94478 -0.00072 0.00106 -0.00641 -0.00535 1.93943 A2 1.93310 0.00090 -0.00020 0.00517 0.00496 1.93806 A3 1.92978 0.00099 -0.00706 0.01254 0.00546 1.93524 A4 1.89071 -0.00061 -0.00736 -0.00017 -0.00754 1.88317 A5 1.88588 -0.00007 0.00477 -0.00343 0.00135 1.88723 A6 1.87744 -0.00055 0.00918 -0.00819 0.00095 1.87840 A7 1.96255 -0.00013 0.01667 -0.01621 0.00045 1.96301 A8 1.88727 0.00082 0.00313 0.00244 0.00558 1.89286 A9 1.91117 0.00010 0.00077 0.00003 0.00080 1.91197 A10 1.90255 -0.00045 -0.00755 0.00293 -0.00466 1.89789 A11 1.94155 -0.00020 -0.00509 0.00282 -0.00230 1.93925 A12 1.85478 -0.00011 -0.00916 0.00950 0.00030 1.85508 A13 2.23743 0.00078 -0.04157 0.04503 0.00344 2.24087 A14 1.99794 -0.00027 0.02876 -0.02970 -0.00096 1.99698 A15 2.04769 -0.00051 0.01265 -0.01513 -0.00249 2.04519 A16 2.23743 0.00078 -0.04157 0.04503 0.00344 2.24087 A17 2.04769 -0.00051 0.01265 -0.01513 -0.00249 2.04519 A18 1.99794 -0.00027 0.02876 -0.02970 -0.00096 1.99698 A19 1.96255 -0.00013 0.01667 -0.01621 0.00045 1.96301 A20 1.94155 -0.00020 -0.00509 0.00282 -0.00230 1.93925 A21 1.90255 -0.00045 -0.00755 0.00293 -0.00466 1.89789 A22 1.91117 0.00010 0.00077 0.00003 0.00080 1.91197 A23 1.88727 0.00082 0.00313 0.00244 0.00558 1.89286 A24 1.85478 -0.00011 -0.00916 0.00950 0.00030 1.85508 A25 1.94478 -0.00072 0.00106 -0.00641 -0.00535 1.93943 A26 1.93310 0.00090 -0.00020 0.00517 0.00496 1.93806 A27 1.92978 0.00099 -0.00706 0.01254 0.00546 1.93524 A28 1.89071 -0.00061 -0.00736 -0.00017 -0.00754 1.88317 A29 1.88588 -0.00007 0.00477 -0.00343 0.00135 1.88723 A30 1.87744 -0.00055 0.00918 -0.00819 0.00095 1.87840 D1 -3.09572 0.00018 0.00612 0.00182 0.00794 -3.08778 D2 -0.99426 0.00009 0.00911 -0.00297 0.00615 -0.98811 D3 1.01964 0.00046 0.00037 0.00965 0.01001 1.02965 D4 -0.98970 -0.00046 -0.00263 0.00081 -0.00184 -0.99153 D5 1.11176 -0.00055 0.00036 -0.00399 -0.00363 1.10814 D6 3.12567 -0.00018 -0.00839 0.00863 0.00023 3.12589 D7 1.08979 0.00008 0.00415 0.00197 0.00613 1.09592 D8 -3.09194 -0.00002 0.00714 -0.00282 0.00434 -3.08760 D9 -1.07803 0.00035 -0.00160 0.00979 0.00819 -1.06984 D10 -2.16242 0.00033 0.03886 0.05949 0.09836 -2.06406 D11 0.96138 0.00042 0.02447 0.07296 0.09742 1.05880 D12 2.02814 -0.00031 0.02944 0.06475 0.09422 2.12236 D13 -1.13124 -0.00021 0.01505 0.07822 0.09328 -1.03796 D14 -0.01150 0.00022 0.04831 0.04972 0.09802 0.08652 D15 3.11230 0.00031 0.03392 0.06319 0.09708 -3.07381 D16 -0.02820 0.00028 -0.02046 0.01898 -0.00146 -0.02965 D17 3.13162 0.00018 -0.00579 0.00528 -0.00051 3.13111 D18 3.13162 0.00018 -0.00579 0.00528 -0.00051 3.13111 D19 0.00825 0.00008 0.00888 -0.00841 0.00044 0.00869 D20 -2.16242 0.00033 0.03886 0.05949 0.09836 -2.06406 D21 -0.01150 0.00022 0.04831 0.04972 0.09802 0.08652 D22 2.02814 -0.00031 0.02944 0.06475 0.09422 2.12236 D23 0.96138 0.00042 0.02447 0.07296 0.09742 1.05880 D24 3.11230 0.00031 0.03392 0.06319 0.09708 -3.07381 D25 -1.13124 -0.00021 0.01505 0.07822 0.09328 -1.03796 D26 -3.09572 0.00018 0.00612 0.00182 0.00794 -3.08778 D27 -0.98970 -0.00046 -0.00263 0.00081 -0.00184 -0.99153 D28 1.08979 0.00008 0.00415 0.00197 0.00613 1.09592 D29 1.01964 0.00046 0.00037 0.00965 0.01001 1.02965 D30 3.12567 -0.00018 -0.00839 0.00863 0.00023 3.12589 D31 -1.07803 0.00035 -0.00160 0.00979 0.00819 -1.06984 D32 -0.99426 0.00009 0.00911 -0.00297 0.00615 -0.98811 D33 1.11176 -0.00055 0.00036 -0.00399 -0.00363 1.10814 D34 -3.09194 -0.00002 0.00714 -0.00282 0.00434 -3.08760 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.238684 0.001800 NO RMS Displacement 0.079629 0.001200 NO Predicted change in Energy=-1.656228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129743 -0.114764 0.270080 2 6 0 0.142650 0.609424 1.597559 3 6 0 1.484467 0.261335 2.176799 4 6 0 1.755758 -0.331233 3.339998 5 6 0 0.795513 -0.781246 4.404223 6 6 0 1.020519 -0.059157 5.741685 7 1 0 0.347781 -0.441037 6.513366 8 1 0 2.046481 -0.194976 6.093277 9 1 0 0.845431 1.014432 5.638914 10 1 0 -0.239544 -0.643233 4.084003 11 1 0 0.926835 -1.858226 4.564772 12 1 0 2.804032 -0.506584 3.576285 13 1 0 2.329893 0.520532 1.541560 14 1 0 0.106544 1.690619 1.416951 15 1 0 -0.660092 0.390041 2.304955 16 1 0 -1.085951 0.194994 -0.158425 17 1 0 0.652262 0.101104 -0.462403 18 1 0 -0.157080 -1.197315 0.415497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536504 0.000000 3 C 2.526401 1.502384 0.000000 4 C 3.609207 2.554026 1.333330 0.000000 5 C 4.288524 3.199618 2.554026 1.502384 0.000000 6 C 5.591481 4.288524 3.609207 2.526401 1.536504 7 H 6.270017 5.030975 4.537752 3.473431 2.182818 8 H 6.217074 4.948041 3.982823 2.771936 2.182094 9 H 5.572291 4.121951 3.600244 2.815053 2.179774 10 H 3.851928 2.810272 2.725415 2.152236 1.092214 11 H 4.753987 3.938095 3.241281 2.125769 1.096771 12 H 4.437516 3.499112 2.071114 1.088787 2.189765 13 H 2.840787 2.189765 1.088787 2.071114 3.499112 14 H 2.151872 1.096771 2.125769 3.241281 3.938095 15 H 2.162594 1.092214 2.152236 2.725415 2.810272 16 H 1.092657 2.182818 3.473431 4.537752 5.030975 17 H 1.093006 2.182094 2.771936 3.982823 4.948041 18 H 1.092616 2.179774 2.815053 3.600244 4.121951 6 7 8 9 10 6 C 0.000000 7 H 1.092657 0.000000 8 H 1.093006 1.767089 0.000000 9 H 1.092616 1.769382 1.763983 0.000000 10 H 2.162594 2.507516 3.076366 2.518486 0.000000 11 H 2.151872 2.478054 2.521177 3.067991 1.751510 12 H 2.840787 3.829349 2.646929 3.225531 3.088658 13 H 4.437516 5.438037 4.616319 4.385872 3.797417 14 H 4.753987 5.529521 5.402486 4.339142 3.560873 15 H 3.851928 4.406498 4.692459 3.711030 2.099888 16 H 6.270017 6.853680 7.003427 6.165294 4.406498 17 H 6.217074 7.003427 6.708834 6.172321 4.692459 18 H 5.572291 6.165294 6.172321 5.760290 3.711030 11 12 13 14 15 11 H 0.000000 12 H 2.515534 0.000000 13 H 4.094737 2.328064 0.000000 14 H 4.814141 4.094737 2.515534 0.000000 15 H 3.560873 3.797417 3.088658 1.751510 0.000000 16 H 5.529521 5.438037 3.829349 2.478054 2.507516 17 H 5.402486 4.616319 2.646929 2.521177 3.076366 18 H 4.339142 4.385872 3.225531 3.067991 2.518486 16 17 18 16 H 0.000000 17 H 1.767089 0.000000 18 H 1.769382 1.763983 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249302 2.501081 -0.361278 2 6 0 0.005135 1.599801 -0.337041 3 6 0 -0.005135 0.666645 0.840359 4 6 0 0.005135 -0.666645 0.840359 5 6 0 -0.005135 -1.599801 -0.337041 6 6 0 -1.249302 -2.501081 -0.361278 7 1 0 -1.208068 -3.206837 -1.194410 8 1 0 -1.334358 -3.077597 0.563415 9 1 0 -2.159558 -1.905661 -0.464809 10 1 0 0.064729 -1.047947 -1.276993 11 1 0 0.885229 -2.238383 -0.288343 12 1 0 0.004758 -1.164022 1.808901 13 1 0 -0.004758 1.164022 1.808901 14 1 0 -0.885229 2.238383 -0.288343 15 1 0 -0.064729 1.047947 -1.276993 16 1 0 1.208068 3.206837 -1.194410 17 1 0 1.334358 3.077597 0.563415 18 1 0 2.159558 1.905661 -0.464809 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8195151 1.4891131 1.4210835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.4180632114 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.23D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.982430 -0.000000 -0.000000 0.186632 Ang= 21.51 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.926097943 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0051 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 0.000070680 -0.000464919 0.000393698 2 6 -0.000534281 0.000131381 0.000001684 3 6 0.000009050 -0.000111425 -0.000159825 4 6 0.000063178 0.000114623 0.000144608 5 6 -0.000476513 -0.000176135 0.000211264 6 6 -0.000133463 0.000462139 -0.000380471 7 1 0.000071350 -0.000099091 -0.000000534 8 1 0.000045119 -0.000028680 0.000199144 9 1 0.000078584 -0.000094970 0.000117951 10 1 0.000293911 -0.000000095 -0.000056743 11 1 -0.000041229 -0.000089667 -0.000257100 12 1 0.000071344 0.000172979 -0.000054816 13 1 0.000101737 -0.000165315 0.000018353 14 1 0.000058366 0.000090425 0.000253489 15 1 0.000290717 0.000025980 -0.000066423 16 1 0.000056858 0.000104767 -0.000026476 17 1 -0.000041497 0.000028840 -0.000199907 18 1 0.000016089 0.000099161 -0.000137896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534281 RMS 0.000193113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505302 RMS 0.000145335 Search for a local minimum. Step number 19 out of a maximum of 91 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 17 18 19 DE= -1.48D-04 DEPred=-1.66D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.0091D+00 1.0079D+00 Trust test= 8.93D-01 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00142 0.00353 0.00354 0.00646 0.01607 Eigenvalues --- 0.01643 0.02982 0.03995 0.04077 0.05026 Eigenvalues --- 0.05458 0.05486 0.05493 0.05528 0.05531 Eigenvalues --- 0.08971 0.09332 0.12402 0.12844 0.14827 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16068 0.16629 0.21091 0.21926 0.22000 Eigenvalues --- 0.22566 0.29313 0.30104 0.31446 0.32806 Eigenvalues --- 0.33073 0.33837 0.33842 0.34053 0.34129 Eigenvalues --- 0.34224 0.34415 0.34545 0.34576 0.35124 Eigenvalues --- 0.35166 0.35726 0.61938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-2.26682079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78251 0.35647 -0.13898 Iteration 1 RMS(Cart)= 0.01275021 RMS(Int)= 0.00006482 Iteration 2 RMS(Cart)= 0.00009214 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90357 0.00007 -0.00204 0.00168 -0.00036 2.90322 R2 2.06482 -0.00001 -0.00028 0.00043 0.00014 2.06497 R3 2.06548 0.00011 -0.00065 0.00114 0.00049 2.06597 R4 2.06475 -0.00012 -0.00184 0.00154 -0.00030 2.06444 R5 2.83909 -0.00001 -0.00053 0.00140 0.00087 2.83997 R6 2.07260 0.00005 -0.00123 0.00158 0.00035 2.07294 R7 2.06399 -0.00026 -0.00004 -0.00077 -0.00080 2.06318 R8 2.51963 -0.00019 -0.00136 0.00154 0.00018 2.51981 R9 2.05751 0.00003 -0.00027 0.00023 -0.00004 2.05747 R10 2.83909 -0.00001 -0.00053 0.00140 0.00087 2.83997 R11 2.05751 0.00003 -0.00027 0.00023 -0.00004 2.05747 R12 2.90357 0.00007 -0.00204 0.00168 -0.00036 2.90322 R13 2.06399 -0.00026 -0.00004 -0.00077 -0.00080 2.06318 R14 2.07260 0.00005 -0.00123 0.00158 0.00035 2.07294 R15 2.06482 -0.00001 -0.00028 0.00043 0.00014 2.06497 R16 2.06548 0.00011 -0.00065 0.00114 0.00049 2.06597 R17 2.06475 -0.00012 -0.00184 0.00154 -0.00030 2.06444 A1 1.93943 -0.00013 0.00124 -0.00239 -0.00116 1.93828 A2 1.93806 0.00016 -0.00109 0.00240 0.00131 1.93937 A3 1.93524 0.00018 -0.00168 0.00330 0.00163 1.93687 A4 1.88317 -0.00011 0.00113 -0.00339 -0.00226 1.88090 A5 1.88723 0.00000 0.00004 0.00030 0.00034 1.88756 A6 1.87840 -0.00012 0.00043 -0.00038 0.00006 1.87846 A7 1.96301 0.00003 0.00106 -0.00015 0.00091 1.96391 A8 1.89286 0.00021 -0.00100 0.00377 0.00278 1.89564 A9 1.91197 0.00005 -0.00012 0.00009 -0.00003 1.91195 A10 1.89789 -0.00012 0.00049 -0.00108 -0.00060 1.89728 A11 1.93925 -0.00012 0.00015 -0.00253 -0.00238 1.93686 A12 1.85508 -0.00004 -0.00070 0.00007 -0.00064 1.85444 A13 2.24087 -0.00051 -0.00364 0.00092 -0.00272 2.23815 A14 1.99698 0.00040 0.00221 0.00031 0.00252 1.99950 A15 2.04519 0.00011 0.00142 -0.00118 0.00024 2.04543 A16 2.24087 -0.00051 -0.00364 0.00092 -0.00272 2.23815 A17 2.04519 0.00011 0.00142 -0.00118 0.00024 2.04543 A18 1.99698 0.00040 0.00221 0.00031 0.00252 1.99950 A19 1.96301 0.00003 0.00106 -0.00015 0.00091 1.96391 A20 1.93925 -0.00012 0.00015 -0.00253 -0.00238 1.93686 A21 1.89789 -0.00012 0.00049 -0.00108 -0.00060 1.89728 A22 1.91197 0.00005 -0.00012 0.00009 -0.00003 1.91195 A23 1.89286 0.00021 -0.00100 0.00377 0.00278 1.89564 A24 1.85508 -0.00004 -0.00070 0.00007 -0.00064 1.85444 A25 1.93943 -0.00013 0.00124 -0.00239 -0.00116 1.93828 A26 1.93806 0.00016 -0.00109 0.00240 0.00131 1.93937 A27 1.93524 0.00018 -0.00168 0.00330 0.00163 1.93687 A28 1.88317 -0.00011 0.00113 -0.00339 -0.00226 1.88090 A29 1.88723 0.00000 0.00004 0.00030 0.00034 1.88756 A30 1.87840 -0.00012 0.00043 -0.00038 0.00006 1.87846 D1 -3.08778 0.00001 -0.00130 -0.00095 -0.00225 -3.09003 D2 -0.98811 0.00001 -0.00070 0.00015 -0.00055 -0.98867 D3 1.02965 0.00011 -0.00215 0.00236 0.00021 1.02986 D4 -0.99153 -0.00011 0.00022 -0.00522 -0.00501 -0.99654 D5 1.10814 -0.00010 0.00081 -0.00413 -0.00331 1.10482 D6 3.12589 -0.00001 -0.00063 -0.00191 -0.00254 3.12335 D7 1.09592 -0.00003 -0.00104 -0.00194 -0.00299 1.09293 D8 -3.08760 -0.00002 -0.00045 -0.00085 -0.00129 -3.08889 D9 -1.06984 0.00008 -0.00189 0.00137 -0.00053 -1.07037 D10 -2.06406 0.00003 -0.01869 -0.00018 -0.01887 -2.08293 D11 1.05880 0.00006 -0.01949 0.00341 -0.01608 1.04272 D12 2.12236 -0.00017 -0.01845 -0.00408 -0.02252 2.09984 D13 -1.03796 -0.00014 -0.01924 -0.00050 -0.01974 -1.05770 D14 0.08652 0.00002 -0.01796 -0.00206 -0.02003 0.06649 D15 -3.07381 0.00005 -0.01876 0.00152 -0.01724 -3.09104 D16 -0.02965 0.00016 -0.00111 0.00885 0.00774 -0.02191 D17 3.13111 0.00013 -0.00029 0.00516 0.00487 3.13598 D18 3.13111 0.00013 -0.00029 0.00516 0.00487 3.13598 D19 0.00869 0.00010 0.00052 0.00148 0.00200 0.01069 D20 -2.06406 0.00003 -0.01869 -0.00018 -0.01887 -2.08293 D21 0.08652 0.00002 -0.01796 -0.00206 -0.02003 0.06649 D22 2.12236 -0.00017 -0.01845 -0.00408 -0.02252 2.09984 D23 1.05880 0.00006 -0.01949 0.00341 -0.01608 1.04272 D24 -3.07381 0.00005 -0.01876 0.00152 -0.01724 -3.09104 D25 -1.03796 -0.00014 -0.01924 -0.00050 -0.01974 -1.05770 D26 -3.08778 0.00001 -0.00130 -0.00095 -0.00225 -3.09003 D27 -0.99153 -0.00011 0.00022 -0.00522 -0.00501 -0.99654 D28 1.09592 -0.00003 -0.00104 -0.00194 -0.00299 1.09293 D29 1.02965 0.00011 -0.00215 0.00236 0.00021 1.02986 D30 3.12589 -0.00001 -0.00063 -0.00191 -0.00254 3.12335 D31 -1.06984 0.00008 -0.00189 0.00137 -0.00053 -1.07037 D32 -0.98811 0.00001 -0.00070 0.00015 -0.00055 -0.98867 D33 1.10814 -0.00010 0.00081 -0.00413 -0.00331 1.10482 D34 -3.08760 -0.00002 -0.00045 -0.00085 -0.00129 -3.08889 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.042239 0.001800 NO RMS Displacement 0.012728 0.001200 NO Predicted change in Energy=-1.126655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127938 -0.114669 0.263567 2 6 0 0.140021 0.600020 1.596864 3 6 0 1.484280 0.256348 2.174275 4 6 0 1.756183 -0.326235 3.342473 5 6 0 0.792601 -0.772088 4.406085 6 6 0 1.024795 -0.058982 5.746917 7 1 0 0.346815 -0.437812 6.515616 8 1 0 2.048109 -0.209458 6.101052 9 1 0 0.862889 1.017117 5.650698 10 1 0 -0.240201 -0.620888 4.085988 11 1 0 0.911796 -1.851836 4.558553 12 1 0 2.804625 -0.497065 3.581208 13 1 0 2.329256 0.511010 1.536646 14 1 0 0.095882 1.683092 1.428583 15 1 0 -0.659598 0.367689 2.303005 16 1 0 -1.087464 0.191659 -0.160152 17 1 0 0.649389 0.115531 -0.469916 18 1 0 -0.145687 -1.198723 0.397634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536315 0.000000 3 C 2.527391 1.502846 0.000000 4 C 3.615845 2.552857 1.333424 0.000000 5 C 4.294188 3.193786 2.552857 1.502846 0.000000 6 C 5.603483 4.294188 3.615845 2.527391 1.536315 7 H 6.278370 5.031300 4.541247 3.473846 2.181877 8 H 6.230602 4.958202 3.994303 2.776440 2.183063 9 H 5.593198 4.138850 3.612536 2.816110 2.180656 10 H 3.857429 2.798379 2.719931 2.150624 1.091789 11 H 4.748232 3.921587 3.233723 2.125865 1.096955 12 H 4.444423 3.498761 2.071329 1.088765 2.191871 13 H 2.837254 2.191871 1.088765 2.071329 3.498761 14 H 2.153904 1.096955 2.125865 3.233723 3.921587 15 H 2.162091 1.091789 2.150624 2.719931 2.798379 16 H 1.092733 2.181877 3.473846 4.541247 5.031300 17 H 1.093264 2.183063 2.776440 3.994303 4.958202 18 H 1.092457 2.180656 2.816110 3.612536 4.138850 6 7 8 9 10 6 C 0.000000 7 H 1.092733 0.000000 8 H 1.093264 1.765902 0.000000 9 H 1.092457 1.769529 1.764101 0.000000 10 H 2.162091 2.506232 3.076706 2.519561 0.000000 11 H 2.153904 2.479670 2.523473 3.070190 1.750899 12 H 2.837254 3.828197 2.646630 3.216501 3.088867 13 H 4.444423 5.442470 4.629462 4.396795 3.792420 14 H 4.748232 5.517164 5.406006 4.342589 3.533139 15 H 3.857429 4.405427 4.699994 3.734538 2.081396 16 H 6.278370 6.857060 7.013943 6.184759 4.405427 17 H 6.230602 7.013943 6.726043 6.190344 4.699994 18 H 5.593198 6.184759 6.190344 5.789806 3.734538 11 12 13 14 15 11 H 0.000000 12 H 2.524562 0.000000 13 H 4.089519 2.328610 0.000000 14 H 4.791466 4.089519 2.524562 0.000000 15 H 3.533139 3.792420 3.088867 1.750899 0.000000 16 H 5.517164 5.442470 3.828197 2.479670 2.506232 17 H 5.406006 4.629462 2.646630 2.523473 3.076706 18 H 4.342589 4.396795 3.216501 3.070190 2.519561 16 17 18 16 H 0.000000 17 H 1.765902 0.000000 18 H 1.769529 1.764101 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235911 2.514415 -0.358250 2 6 0 0.003809 1.596888 -0.339958 3 6 0 -0.003809 0.666701 0.840398 4 6 0 0.003809 -0.666701 0.840398 5 6 0 -0.003809 -1.596888 -0.339958 6 6 0 -1.235911 -2.514415 -0.358250 7 1 0 -1.191359 -3.214884 -1.195761 8 1 0 -1.305034 -3.099484 0.562696 9 1 0 -2.155713 -1.932192 -0.450136 10 1 0 0.050477 -1.039473 -1.277159 11 1 0 0.897215 -2.221383 -0.301571 12 1 0 0.001474 -1.164304 1.808796 13 1 0 -0.001474 1.164304 1.808796 14 1 0 -0.897215 2.221383 -0.301571 15 1 0 -0.050477 1.039473 -1.277159 16 1 0 1.191359 3.214884 -1.195761 17 1 0 1.305034 3.099484 0.562696 18 1 0 2.155713 1.932192 -0.450136 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8782064 1.4858374 1.4166718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.3737561696 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.23D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002770 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.926105933 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0051 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 -0.000009377 0.000045708 0.000015556 2 6 0.000056119 0.000002311 0.000002446 3 6 -0.000139209 -0.000083925 0.000064659 4 6 -0.000160017 0.000070676 -0.000001620 5 6 0.000050358 0.000002403 -0.000024878 6 6 -0.000010942 -0.000046608 -0.000011275 7 1 0.000004122 0.000029105 -0.000009365 8 1 -0.000015021 0.000011423 -0.000023131 9 1 0.000014316 -0.000045494 0.000005028 10 1 0.000060358 -0.000035121 0.000039019 11 1 0.000041872 0.000050882 0.000014202 12 1 0.000014431 -0.000014880 0.000014243 13 1 0.000006157 0.000015791 -0.000018581 14 1 0.000036750 -0.000047401 -0.000030765 15 1 0.000036327 0.000039401 -0.000059387 16 1 0.000009991 -0.000028480 0.000006392 17 1 -0.000003409 -0.000012239 0.000027013 18 1 0.000007173 0.000046446 -0.000009555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160017 RMS 0.000043844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283500 RMS 0.000061230 Search for a local minimum. Step number 20 out of a maximum of 91 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 17 18 19 20 DE= -7.99D-06 DEPred=-1.13D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.6950D+00 2.0637D-01 Trust test= 7.09D-01 RLast= 6.88D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00152 0.00352 0.00353 0.00646 0.01605 Eigenvalues --- 0.01621 0.02808 0.04072 0.04164 0.05250 Eigenvalues --- 0.05448 0.05484 0.05497 0.05515 0.05571 Eigenvalues --- 0.09131 0.09347 0.12385 0.12850 0.15143 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16075 0.16673 0.21478 0.21925 0.22000 Eigenvalues --- 0.25419 0.29313 0.29964 0.31446 0.32861 Eigenvalues --- 0.33259 0.33837 0.33842 0.34088 0.34129 Eigenvalues --- 0.34333 0.34415 0.34545 0.34586 0.35124 Eigenvalues --- 0.35244 0.35602 0.61765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.96652022D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94761 0.10282 -0.06354 0.01311 Iteration 1 RMS(Cart)= 0.00486412 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 8.70D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90322 -0.00006 0.00037 -0.00042 -0.00004 2.90317 R2 2.06497 -0.00002 0.00007 -0.00013 -0.00006 2.06491 R3 2.06597 -0.00002 0.00010 -0.00017 -0.00006 2.06591 R4 2.06444 -0.00005 0.00034 -0.00060 -0.00026 2.06419 R5 2.83997 -0.00009 0.00008 -0.00054 -0.00046 2.83951 R6 2.07294 -0.00004 0.00020 -0.00041 -0.00020 2.07274 R7 2.06318 -0.00007 0.00009 -0.00033 -0.00024 2.06294 R8 2.51981 -0.00001 0.00026 -0.00041 -0.00015 2.51966 R9 2.05747 0.00002 0.00004 0.00005 0.00009 2.05755 R10 2.83997 -0.00009 0.00008 -0.00054 -0.00046 2.83951 R11 2.05747 0.00002 0.00004 0.00005 0.00009 2.05755 R12 2.90322 -0.00006 0.00037 -0.00042 -0.00004 2.90317 R13 2.06318 -0.00007 0.00009 -0.00033 -0.00024 2.06294 R14 2.07294 -0.00004 0.00020 -0.00041 -0.00020 2.07274 R15 2.06497 -0.00002 0.00007 -0.00013 -0.00006 2.06491 R16 2.06597 -0.00002 0.00010 -0.00017 -0.00006 2.06591 R17 2.06444 -0.00005 0.00034 -0.00060 -0.00026 2.06419 A1 1.93828 0.00003 -0.00022 0.00038 0.00017 1.93844 A2 1.93937 -0.00002 0.00018 -0.00027 -0.00009 1.93928 A3 1.93687 -0.00000 0.00024 -0.00033 -0.00010 1.93677 A4 1.88090 0.00001 -0.00021 0.00038 0.00017 1.88107 A5 1.88756 -0.00001 0.00002 -0.00003 -0.00001 1.88756 A6 1.87846 -0.00000 -0.00002 -0.00012 -0.00014 1.87831 A7 1.96391 -0.00001 -0.00013 0.00005 -0.00008 1.96383 A8 1.89564 -0.00002 0.00012 -0.00038 -0.00027 1.89537 A9 1.91195 0.00000 0.00004 0.00017 0.00020 1.91215 A10 1.89728 -0.00001 -0.00015 -0.00035 -0.00050 1.89678 A11 1.93686 0.00003 0.00004 0.00044 0.00048 1.93734 A12 1.85444 0.00001 0.00011 0.00005 0.00016 1.85460 A13 2.23815 0.00028 0.00059 0.00043 0.00102 2.23917 A14 1.99950 -0.00016 -0.00037 -0.00020 -0.00057 1.99893 A15 2.04543 -0.00013 -0.00022 -0.00022 -0.00044 2.04499 A16 2.23815 0.00028 0.00059 0.00043 0.00102 2.23917 A17 2.04543 -0.00013 -0.00022 -0.00022 -0.00044 2.04499 A18 1.99950 -0.00016 -0.00037 -0.00020 -0.00057 1.99893 A19 1.96391 -0.00001 -0.00013 0.00005 -0.00008 1.96383 A20 1.93686 0.00003 0.00004 0.00044 0.00048 1.93734 A21 1.89728 -0.00001 -0.00015 -0.00035 -0.00050 1.89678 A22 1.91195 0.00000 0.00004 0.00017 0.00020 1.91215 A23 1.89564 -0.00002 0.00012 -0.00038 -0.00027 1.89537 A24 1.85444 0.00001 0.00011 0.00005 0.00016 1.85460 A25 1.93828 0.00003 -0.00022 0.00038 0.00017 1.93844 A26 1.93937 -0.00002 0.00018 -0.00027 -0.00009 1.93928 A27 1.93687 -0.00000 0.00024 -0.00033 -0.00010 1.93677 A28 1.88090 0.00001 -0.00021 0.00038 0.00017 1.88107 A29 1.88756 -0.00001 0.00002 -0.00003 -0.00001 1.88756 A30 1.87846 -0.00000 -0.00002 -0.00012 -0.00014 1.87831 D1 -3.09003 0.00001 0.00048 -0.00029 0.00019 -3.08984 D2 -0.98867 -0.00002 0.00028 -0.00096 -0.00068 -0.98934 D3 1.02986 -0.00002 0.00049 -0.00102 -0.00052 1.02934 D4 -0.99654 0.00003 0.00019 0.00027 0.00045 -0.99609 D5 1.10482 -0.00000 -0.00001 -0.00040 -0.00041 1.10441 D6 3.12335 -0.00000 0.00020 -0.00046 -0.00026 3.12309 D7 1.09293 0.00001 0.00044 -0.00029 0.00015 1.09308 D8 -3.08889 -0.00002 0.00024 -0.00096 -0.00072 -3.08961 D9 -1.07037 -0.00002 0.00045 -0.00102 -0.00056 -1.07093 D10 -2.08293 -0.00001 0.00569 -0.00062 0.00507 -2.07786 D11 1.04272 0.00000 0.00559 -0.00004 0.00555 1.04827 D12 2.09984 0.00002 0.00574 0.00006 0.00580 2.10564 D13 -1.05770 0.00003 0.00564 0.00064 0.00628 -1.05142 D14 0.06649 0.00000 0.00568 -0.00004 0.00564 0.07213 D15 -3.09104 0.00002 0.00558 0.00054 0.00611 -3.08493 D16 -0.02191 0.00004 -0.00035 0.00158 0.00124 -0.02067 D17 3.13598 0.00003 -0.00024 0.00099 0.00075 3.13673 D18 3.13598 0.00003 -0.00024 0.00099 0.00075 3.13673 D19 0.01069 0.00001 -0.00014 0.00040 0.00026 0.01096 D20 -2.08293 -0.00001 0.00569 -0.00062 0.00507 -2.07786 D21 0.06649 0.00000 0.00568 -0.00004 0.00564 0.07213 D22 2.09984 0.00002 0.00574 0.00006 0.00580 2.10564 D23 1.04272 0.00000 0.00559 -0.00004 0.00555 1.04827 D24 -3.09104 0.00002 0.00558 0.00054 0.00611 -3.08493 D25 -1.05770 0.00003 0.00564 0.00064 0.00628 -1.05142 D26 -3.09003 0.00001 0.00048 -0.00029 0.00019 -3.08984 D27 -0.99654 0.00003 0.00019 0.00027 0.00045 -0.99609 D28 1.09293 0.00001 0.00044 -0.00029 0.00015 1.09308 D29 1.02986 -0.00002 0.00049 -0.00102 -0.00052 1.02934 D30 3.12335 -0.00000 0.00020 -0.00046 -0.00026 3.12309 D31 -1.07037 -0.00002 0.00045 -0.00102 -0.00056 -1.07093 D32 -0.98867 -0.00002 0.00028 -0.00096 -0.00068 -0.98934 D33 1.10482 -0.00000 -0.00001 -0.00040 -0.00041 1.10441 D34 -3.08889 -0.00002 0.00024 -0.00096 -0.00072 -3.08961 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016908 0.001800 NO RMS Displacement 0.004867 0.001200 NO Predicted change in Energy=-9.800284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129399 -0.114841 0.266204 2 6 0 0.141541 0.603348 1.596989 3 6 0 1.484798 0.257244 2.174646 4 6 0 1.756582 -0.327090 3.341909 5 6 0 0.794218 -0.775277 4.405299 6 6 0 1.022387 -0.058981 5.745095 7 1 0 0.345675 -0.439419 6.514072 8 1 0 2.046190 -0.204193 6.099911 9 1 0 0.855836 1.016094 5.646916 10 1 0 -0.239018 -0.629741 4.084407 11 1 0 0.918805 -1.854028 4.559724 12 1 0 2.805166 -0.498283 3.579971 13 1 0 2.330144 0.512291 1.537582 14 1 0 0.101613 1.685847 1.424728 15 1 0 -0.658633 0.376637 2.304133 16 1 0 -1.088018 0.193191 -0.158252 17 1 0 0.648545 0.110144 -0.468193 18 1 0 -0.150678 -1.198233 0.403954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536292 0.000000 3 C 2.527099 1.502603 0.000000 4 C 3.614130 2.553197 1.333348 0.000000 5 C 4.292010 3.195809 2.553197 1.502603 0.000000 6 C 5.598927 4.292010 3.614130 2.527099 1.536292 7 H 6.274305 5.030580 4.540216 3.473600 2.181952 8 H 6.226822 4.955413 3.991966 2.775888 2.182952 9 H 5.585854 4.133096 3.609447 2.815767 2.180463 10 H 3.854324 2.802246 2.721300 2.150656 1.091663 11 H 4.749507 3.926912 3.235185 2.125202 1.096847 12 H 4.442944 3.498672 2.071022 1.088811 2.191302 13 H 2.838846 2.191302 1.088811 2.071022 3.498672 14 H 2.153607 1.096847 2.125202 3.235185 3.926912 15 H 2.162127 1.091663 2.150656 2.721300 2.802246 16 H 1.092702 2.181952 3.473600 4.540216 5.030580 17 H 1.093231 2.182952 2.775888 3.991966 4.955413 18 H 1.092321 2.180463 2.815767 3.609447 4.133096 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.093231 1.765959 0.000000 9 H 1.092321 1.769390 1.763873 0.000000 10 H 2.162127 2.506264 3.076609 2.519704 0.000000 11 H 2.153607 2.479732 2.522920 3.069780 1.750817 12 H 2.838846 3.829035 2.648137 3.219547 3.088493 13 H 4.442944 5.441445 4.626967 4.394773 3.793567 14 H 4.749507 5.520665 5.404717 4.341001 3.542862 15 H 3.854324 4.404336 4.696953 3.725147 2.087642 16 H 6.274305 6.853873 7.010405 6.177031 4.404336 17 H 6.226822 7.010405 6.722515 6.185327 4.696953 18 H 5.585854 6.177031 6.185327 5.779702 3.725147 11 12 13 14 15 11 H 0.000000 12 H 2.521174 0.000000 13 H 4.089583 2.327716 0.000000 14 H 4.798616 4.089583 2.521174 0.000000 15 H 3.542862 3.793567 3.088493 1.750817 0.000000 16 H 5.520665 5.441445 3.829035 2.479732 2.506264 17 H 5.404717 4.626967 2.648137 2.522920 3.076609 18 H 4.341001 4.394773 3.219547 3.069780 2.519704 16 17 18 16 H 0.000000 17 H 1.765959 0.000000 18 H 1.769390 1.763873 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239575 2.510070 -0.360249 2 6 0 0.003588 1.597901 -0.338374 3 6 0 -0.003588 0.666664 0.840847 4 6 0 0.003588 -0.666664 0.840847 5 6 0 -0.003588 -1.597901 -0.338374 6 6 0 -1.239575 -2.510070 -0.360249 7 1 0 -1.195037 -3.211819 -1.196647 8 1 0 -1.314821 -3.093428 0.561263 9 1 0 -2.156307 -1.923949 -0.456316 10 1 0 0.057176 -1.042254 -1.276080 11 1 0 0.894276 -2.226421 -0.295074 12 1 0 0.000958 -1.163857 1.809507 13 1 0 -0.000958 1.163857 1.809507 14 1 0 -0.894276 2.226421 -0.295074 15 1 0 -0.057176 1.042254 -1.276080 16 1 0 1.195037 3.211819 -1.196647 17 1 0 1.314821 3.093428 0.561263 18 1 0 2.156307 1.923949 -0.456316 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8548558 1.4871017 1.4181722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.3947438664 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.23D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000782 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.926106896 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0050 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 -0.000006090 0.000061112 0.000006761 2 6 0.000023527 -0.000018538 -0.000048803 3 6 0.000007609 -0.000016303 0.000002589 4 6 0.000004513 0.000016840 -0.000005143 5 6 0.000039527 0.000021329 0.000035519 6 6 -0.000003101 -0.000061519 -0.000004825 7 1 -0.000002537 0.000007809 0.000004008 8 1 -0.000000877 -0.000002447 -0.000006864 9 1 -0.000005413 0.000040359 0.000000715 10 1 -0.000035851 0.000004244 -0.000017797 11 1 0.000004091 -0.000012660 0.000004070 12 1 0.000001170 -0.000003644 -0.000000300 13 1 0.000000879 0.000003735 -0.000000132 14 1 0.000001018 0.000012886 -0.000005146 15 1 -0.000025149 -0.000006945 0.000030648 16 1 -0.000003266 -0.000008066 -0.000002786 17 1 0.000001757 0.000002486 0.000006678 18 1 -0.000001806 -0.000040678 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061519 RMS 0.000020231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040507 RMS 0.000011113 Search for a local minimum. Step number 21 out of a maximum of 91 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 17 18 19 20 21 DE= -9.63D-07 DEPred=-9.80D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 2.02D-02 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00158 0.00347 0.00353 0.00646 0.01583 Eigenvalues --- 0.01605 0.02825 0.04072 0.04127 0.05235 Eigenvalues --- 0.05449 0.05483 0.05496 0.05516 0.05566 Eigenvalues --- 0.09127 0.09346 0.12472 0.12850 0.15116 Eigenvalues --- 0.15959 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16080 0.16659 0.21766 0.21926 0.22000 Eigenvalues --- 0.24857 0.29313 0.30788 0.31446 0.32815 Eigenvalues --- 0.33662 0.33837 0.33842 0.34129 0.34140 Eigenvalues --- 0.34330 0.34415 0.34545 0.34720 0.35124 Eigenvalues --- 0.35338 0.35990 0.61996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-5.97690363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13530 -0.09712 -0.04585 0.00150 0.00617 Iteration 1 RMS(Cart)= 0.00070515 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 7.85D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 -0.00002 -0.00002 -0.00003 -0.00005 2.90312 R2 2.06491 0.00000 -0.00002 0.00002 0.00000 2.06491 R3 2.06591 -0.00000 -0.00000 -0.00001 -0.00001 2.06590 R4 2.06419 0.00004 -0.00005 0.00018 0.00013 2.06432 R5 2.83951 0.00001 -0.00005 0.00010 0.00005 2.83956 R6 2.07274 0.00001 -0.00002 0.00007 0.00005 2.07279 R7 2.06294 0.00004 -0.00009 0.00020 0.00011 2.06306 R8 2.51966 0.00000 -0.00004 0.00005 0.00001 2.51967 R9 2.05755 0.00000 0.00002 -0.00001 0.00001 2.05756 R10 2.83951 0.00001 -0.00005 0.00010 0.00005 2.83956 R11 2.05755 0.00000 0.00002 -0.00001 0.00001 2.05756 R12 2.90317 -0.00002 -0.00002 -0.00003 -0.00005 2.90312 R13 2.06294 0.00004 -0.00009 0.00020 0.00011 2.06306 R14 2.07274 0.00001 -0.00002 0.00007 0.00005 2.07279 R15 2.06491 0.00000 -0.00002 0.00002 0.00000 2.06491 R16 2.06591 -0.00000 -0.00000 -0.00001 -0.00001 2.06590 R17 2.06419 0.00004 -0.00005 0.00018 0.00013 2.06432 A1 1.93844 0.00001 0.00002 0.00006 0.00008 1.93852 A2 1.93928 -0.00001 0.00000 -0.00008 -0.00008 1.93920 A3 1.93677 0.00001 0.00003 0.00002 0.00005 1.93682 A4 1.88107 0.00000 0.00002 0.00000 0.00002 1.88109 A5 1.88756 -0.00001 -0.00001 -0.00005 -0.00006 1.88750 A6 1.87831 0.00000 -0.00005 0.00003 -0.00002 1.87829 A7 1.96383 0.00002 -0.00003 0.00012 0.00009 1.96391 A8 1.89537 -0.00001 0.00002 -0.00008 -0.00006 1.89531 A9 1.91215 0.00000 0.00002 0.00004 0.00006 1.91221 A10 1.89678 -0.00000 -0.00003 0.00001 -0.00002 1.89676 A11 1.93734 -0.00001 0.00001 -0.00008 -0.00007 1.93728 A12 1.85460 0.00000 0.00002 -0.00003 -0.00000 1.85460 A13 2.23917 -0.00000 0.00014 -0.00012 0.00001 2.23919 A14 1.99893 0.00000 -0.00006 0.00005 -0.00001 1.99891 A15 2.04499 0.00000 -0.00007 0.00007 0.00000 2.04499 A16 2.23917 -0.00000 0.00014 -0.00012 0.00001 2.23919 A17 2.04499 0.00000 -0.00007 0.00007 0.00000 2.04499 A18 1.99893 0.00000 -0.00006 0.00005 -0.00001 1.99891 A19 1.96383 0.00002 -0.00003 0.00012 0.00009 1.96391 A20 1.93734 -0.00001 0.00001 -0.00008 -0.00007 1.93728 A21 1.89678 -0.00000 -0.00003 0.00001 -0.00002 1.89676 A22 1.91215 0.00000 0.00002 0.00004 0.00006 1.91221 A23 1.89537 -0.00001 0.00002 -0.00008 -0.00006 1.89531 A24 1.85460 0.00000 0.00002 -0.00003 -0.00000 1.85460 A25 1.93844 0.00001 0.00002 0.00006 0.00008 1.93852 A26 1.93928 -0.00001 0.00000 -0.00008 -0.00008 1.93920 A27 1.93677 0.00001 0.00003 0.00002 0.00005 1.93682 A28 1.88107 0.00000 0.00002 0.00000 0.00002 1.88109 A29 1.88756 -0.00001 -0.00001 -0.00005 -0.00006 1.88750 A30 1.87831 0.00000 -0.00005 0.00003 -0.00002 1.87829 D1 -3.08984 -0.00000 -0.00014 -0.00023 -0.00037 -3.09021 D2 -0.98934 -0.00000 -0.00019 -0.00019 -0.00038 -0.98972 D3 1.02934 -0.00000 -0.00014 -0.00024 -0.00038 1.02895 D4 -0.99609 -0.00000 -0.00011 -0.00023 -0.00034 -0.99642 D5 1.10441 0.00000 -0.00016 -0.00019 -0.00035 1.10406 D6 3.12309 0.00000 -0.00011 -0.00024 -0.00035 3.12274 D7 1.09308 -0.00000 -0.00015 -0.00023 -0.00038 1.09270 D8 -3.08961 -0.00000 -0.00020 -0.00019 -0.00039 -3.09000 D9 -1.07093 -0.00000 -0.00015 -0.00024 -0.00039 -1.07133 D10 -2.07786 -0.00001 -0.00091 -0.00006 -0.00097 -2.07883 D11 1.04827 -0.00000 -0.00069 0.00001 -0.00067 1.04759 D12 2.10564 -0.00000 -0.00089 -0.00005 -0.00094 2.10470 D13 -1.05142 -0.00000 -0.00067 0.00002 -0.00064 -1.05206 D14 0.07213 0.00000 -0.00090 0.00002 -0.00088 0.07124 D15 -3.08493 0.00000 -0.00068 0.00009 -0.00059 -3.08552 D16 -0.02067 0.00000 0.00054 -0.00022 0.00032 -0.02035 D17 3.13673 -0.00000 0.00031 -0.00030 0.00001 3.13675 D18 3.13673 -0.00000 0.00031 -0.00030 0.00001 3.13675 D19 0.01096 -0.00000 0.00008 -0.00037 -0.00029 0.01067 D20 -2.07786 -0.00001 -0.00091 -0.00006 -0.00097 -2.07883 D21 0.07213 0.00000 -0.00090 0.00002 -0.00088 0.07124 D22 2.10564 -0.00000 -0.00089 -0.00005 -0.00094 2.10470 D23 1.04827 -0.00000 -0.00069 0.00001 -0.00067 1.04759 D24 -3.08493 0.00000 -0.00068 0.00009 -0.00059 -3.08552 D25 -1.05142 -0.00000 -0.00067 0.00002 -0.00064 -1.05206 D26 -3.08984 -0.00000 -0.00014 -0.00023 -0.00037 -3.09021 D27 -0.99609 -0.00000 -0.00011 -0.00023 -0.00034 -0.99642 D28 1.09308 -0.00000 -0.00015 -0.00023 -0.00038 1.09270 D29 1.02934 -0.00000 -0.00014 -0.00024 -0.00038 1.02895 D30 3.12309 0.00000 -0.00011 -0.00024 -0.00035 3.12274 D31 -1.07093 -0.00000 -0.00015 -0.00024 -0.00039 -1.07133 D32 -0.98934 -0.00000 -0.00019 -0.00019 -0.00038 -0.98972 D33 1.10441 0.00000 -0.00016 -0.00019 -0.00035 1.10406 D34 -3.08961 -0.00000 -0.00020 -0.00019 -0.00039 -3.09000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-2.967572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129267 -0.114756 0.265668 2 6 0 0.141310 0.602899 1.596783 3 6 0 1.484595 0.256978 2.174556 4 6 0 1.756410 -0.326841 3.342077 5 6 0 0.794053 -0.774846 4.405589 6 6 0 1.022730 -0.059046 5.745531 7 1 0 0.345754 -0.439100 6.514466 8 1 0 2.046440 -0.205128 6.100248 9 1 0 0.857001 1.016252 5.647644 10 1 0 -0.239218 -0.628815 4.084834 11 1 0 0.918227 -1.853709 4.559750 12 1 0 2.805001 -0.497966 3.580173 13 1 0 2.329939 0.511958 1.537458 14 1 0 0.101103 1.685480 1.424932 15 1 0 -0.658908 0.375689 2.303806 16 1 0 -1.088077 0.192873 -0.158650 17 1 0 0.648558 0.111090 -0.468585 18 1 0 -0.149896 -1.198305 0.402816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536264 0.000000 3 C 2.527170 1.502630 0.000000 4 C 3.614561 2.553236 1.333354 0.000000 5 C 4.292689 3.195880 2.553236 1.502630 0.000000 6 C 5.599919 4.292689 3.614561 2.527170 1.536264 7 H 6.275214 5.031021 4.540517 3.473701 2.181985 8 H 6.227695 4.956170 3.992526 2.776047 2.182870 9 H 5.587268 4.134314 3.610084 2.815754 2.180526 10 H 3.855174 2.802199 2.721271 2.150676 1.091722 11 H 4.749772 3.926538 3.234953 2.125231 1.096873 12 H 4.443278 3.498712 2.071031 1.088814 2.191320 13 H 2.838646 2.191320 1.088814 2.071031 3.498712 14 H 2.153558 1.096873 2.125231 3.234953 3.926538 15 H 2.162189 1.091722 2.150676 2.721271 2.802199 16 H 1.092702 2.181985 3.473701 4.540517 5.031021 17 H 1.093228 2.182870 2.776047 3.992526 4.956170 18 H 1.092389 2.180526 2.815754 3.610084 4.134314 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.093228 1.765971 0.000000 9 H 1.092389 1.769408 1.763912 0.000000 10 H 2.162189 2.506251 3.076627 2.519983 0.000000 11 H 2.153558 2.479870 2.522661 3.069843 1.750882 12 H 2.838646 3.829025 2.648007 3.219005 3.088538 13 H 4.443278 5.441701 4.627487 4.395166 3.793554 14 H 4.749772 5.520602 5.405304 4.341721 3.542154 15 H 3.855174 4.404870 4.697790 3.726869 2.087397 16 H 6.275214 6.854614 7.011234 6.178537 4.404870 17 H 6.227695 7.011234 6.723365 6.186358 4.697790 18 H 5.587268 6.178537 6.186358 5.781550 3.726869 11 12 13 14 15 11 H 0.000000 12 H 2.521414 0.000000 13 H 4.089445 2.327727 0.000000 14 H 4.797982 4.089445 2.521414 0.000000 15 H 3.542154 3.793554 3.088538 1.750882 0.000000 16 H 5.520602 5.441701 3.829025 2.479870 2.506251 17 H 5.405304 4.627487 2.648007 2.522661 3.076627 18 H 4.341721 4.395166 3.219005 3.069843 2.519983 16 17 18 16 H 0.000000 17 H 1.765971 0.000000 18 H 1.769408 1.763912 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238843 2.510984 -0.359975 2 6 0 0.003533 1.597936 -0.338544 3 6 0 -0.003533 0.666668 0.840687 4 6 0 0.003533 -0.666668 0.840687 5 6 0 -0.003533 -1.597936 -0.338544 6 6 0 -1.238843 -2.510984 -0.359975 7 1 0 -1.194372 -3.212461 -1.196605 8 1 0 -1.313053 -3.094640 0.561429 9 1 0 -2.156150 -1.925512 -0.455288 10 1 0 0.056534 -1.042166 -1.276291 11 1 0 0.894788 -2.225873 -0.295600 12 1 0 0.001002 -1.163863 1.809349 13 1 0 -0.001002 1.163863 1.809349 14 1 0 -0.894788 2.225873 -0.295600 15 1 0 -0.056534 1.042166 -1.276291 16 1 0 1.194372 3.212461 -1.196605 17 1 0 1.313053 3.094640 0.561429 18 1 0 2.156150 1.925512 -0.455288 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8592771 1.4867186 1.4177867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.3870907915 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.23D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000157 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.926106930 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0050 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 0.000000815 0.000007343 0.000007649 2 6 0.000000323 -0.000008822 -0.000009622 3 6 -0.000000378 -0.000000074 0.000004345 4 6 -0.000002100 -0.000000035 -0.000003822 5 6 0.000003423 0.000008988 0.000008833 6 6 -0.000001716 -0.000007383 -0.000007459 7 1 -0.000000743 0.000001379 -0.000001098 8 1 0.000000566 0.000000371 -0.000000536 9 1 0.000000096 -0.000000366 0.000001091 10 1 -0.000001352 -0.000001262 -0.000001152 11 1 0.000000430 -0.000000537 -0.000000845 12 1 0.000000357 0.000002102 0.000000732 13 1 0.000000209 -0.000002077 -0.000000851 14 1 0.000000686 0.000000587 0.000000610 15 1 -0.000000875 0.000001164 0.000001621 16 1 -0.000000119 -0.000001417 0.000001279 17 1 0.000000763 -0.000000312 0.000000256 18 1 -0.000000383 0.000000353 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009622 RMS 0.000003439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009994 RMS 0.000001983 Search for a local minimum. Step number 22 out of a maximum of 91 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 17 18 19 20 21 22 DE= -3.45D-08 DEPred=-2.97D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.23D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 1 1 0 0 -1 0 0 0 0 0 0 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00158 0.00330 0.00353 0.00646 0.01562 Eigenvalues --- 0.01605 0.02821 0.04071 0.04083 0.05242 Eigenvalues --- 0.05449 0.05487 0.05495 0.05516 0.05552 Eigenvalues --- 0.09007 0.09347 0.12465 0.12851 0.15135 Eigenvalues --- 0.15735 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.16574 0.21300 0.21926 0.22000 Eigenvalues --- 0.25024 0.29313 0.30685 0.31446 0.31857 Eigenvalues --- 0.33837 0.33842 0.33935 0.34129 0.34266 Eigenvalues --- 0.34415 0.34484 0.34545 0.34849 0.35124 Eigenvalues --- 0.35429 0.35693 0.62237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.24919813D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.11552 -0.08483 -0.02366 -0.00819 0.00116 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00010898 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.56D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 -0.00001 -0.00002 -0.00002 -0.00004 2.90308 R2 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R3 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R4 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R5 2.83956 -0.00000 -0.00000 0.00000 -0.00000 2.83956 R6 2.07279 0.00000 -0.00000 0.00001 0.00000 2.07279 R7 2.06306 0.00000 -0.00000 0.00001 0.00001 2.06306 R8 2.51967 -0.00001 -0.00001 0.00000 -0.00001 2.51967 R9 2.05756 0.00000 0.00000 -0.00000 0.00000 2.05756 R10 2.83956 -0.00000 -0.00000 0.00000 -0.00000 2.83956 R11 2.05756 0.00000 0.00000 -0.00000 0.00000 2.05756 R12 2.90312 -0.00001 -0.00002 -0.00002 -0.00004 2.90308 R13 2.06306 0.00000 -0.00000 0.00001 0.00001 2.06306 R14 2.07279 0.00000 -0.00000 0.00001 0.00000 2.07279 R15 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R16 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R17 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 A1 1.93852 -0.00000 0.00001 -0.00001 0.00000 1.93852 A2 1.93920 -0.00000 -0.00001 0.00001 -0.00000 1.93920 A3 1.93682 0.00000 0.00001 0.00000 0.00001 1.93683 A4 1.88109 0.00000 0.00000 0.00001 0.00001 1.88110 A5 1.88750 -0.00000 -0.00001 -0.00001 -0.00002 1.88748 A6 1.87829 -0.00000 -0.00001 0.00000 -0.00001 1.87829 A7 1.96391 0.00000 0.00001 0.00002 0.00003 1.96394 A8 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A9 1.91221 0.00000 0.00001 0.00001 0.00002 1.91223 A10 1.89676 -0.00000 -0.00002 -0.00001 -0.00003 1.89674 A11 1.93728 -0.00000 -0.00001 0.00000 -0.00001 1.93727 A12 1.85460 -0.00000 -0.00000 -0.00001 -0.00001 1.85458 A13 2.23919 -0.00000 0.00001 -0.00001 -0.00000 2.23919 A14 1.99891 0.00000 -0.00000 0.00001 0.00001 1.99892 A15 2.04499 0.00000 -0.00001 0.00001 -0.00000 2.04499 A16 2.23919 -0.00000 0.00001 -0.00001 -0.00000 2.23919 A17 2.04499 0.00000 -0.00001 0.00001 -0.00000 2.04499 A18 1.99891 0.00000 -0.00000 0.00001 0.00001 1.99892 A19 1.96391 0.00000 0.00001 0.00002 0.00003 1.96394 A20 1.93728 -0.00000 -0.00001 0.00000 -0.00001 1.93727 A21 1.89676 -0.00000 -0.00002 -0.00001 -0.00003 1.89674 A22 1.91221 0.00000 0.00001 0.00001 0.00002 1.91223 A23 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A24 1.85460 -0.00000 -0.00000 -0.00001 -0.00001 1.85458 A25 1.93852 -0.00000 0.00001 -0.00001 0.00000 1.93852 A26 1.93920 -0.00000 -0.00001 0.00001 -0.00000 1.93920 A27 1.93682 0.00000 0.00001 0.00000 0.00001 1.93683 A28 1.88109 0.00000 0.00000 0.00001 0.00001 1.88110 A29 1.88750 -0.00000 -0.00001 -0.00001 -0.00002 1.88748 A30 1.87829 -0.00000 -0.00001 0.00000 -0.00001 1.87829 D1 -3.09021 -0.00000 -0.00006 -0.00001 -0.00007 -3.09028 D2 -0.98972 -0.00000 -0.00008 -0.00001 -0.00009 -0.98981 D3 1.02895 -0.00000 -0.00007 -0.00003 -0.00010 1.02886 D4 -0.99642 0.00000 -0.00006 -0.00000 -0.00006 -0.99649 D5 1.10406 0.00000 -0.00007 -0.00001 -0.00008 1.10398 D6 3.12274 -0.00000 -0.00007 -0.00002 -0.00009 3.12265 D7 1.09270 0.00000 -0.00007 0.00001 -0.00006 1.09263 D8 -3.09000 -0.00000 -0.00008 0.00000 -0.00008 -3.09008 D9 -1.07133 -0.00000 -0.00008 -0.00001 -0.00009 -1.07141 D10 -2.07883 -0.00000 -0.00020 0.00002 -0.00018 -2.07902 D11 1.04759 -0.00000 -0.00013 -0.00003 -0.00016 1.04743 D12 2.10470 -0.00000 -0.00020 0.00002 -0.00018 2.10452 D13 -1.05206 -0.00000 -0.00013 -0.00003 -0.00016 -1.05222 D14 0.07124 0.00000 -0.00018 0.00004 -0.00014 0.07110 D15 -3.08552 0.00000 -0.00011 -0.00001 -0.00012 -3.08564 D16 -0.02035 0.00000 0.00013 -0.00003 0.00010 -0.02025 D17 3.13675 0.00000 0.00006 0.00002 0.00008 3.13683 D18 3.13675 0.00000 0.00006 0.00002 0.00008 3.13683 D19 0.01067 0.00000 -0.00001 0.00007 0.00006 0.01072 D20 -2.07883 -0.00000 -0.00020 0.00002 -0.00018 -2.07902 D21 0.07124 0.00000 -0.00018 0.00004 -0.00014 0.07110 D22 2.10470 -0.00000 -0.00020 0.00002 -0.00018 2.10452 D23 1.04759 -0.00000 -0.00013 -0.00003 -0.00016 1.04743 D24 -3.08552 0.00000 -0.00011 -0.00001 -0.00012 -3.08564 D25 -1.05206 -0.00000 -0.00013 -0.00003 -0.00016 -1.05222 D26 -3.09021 -0.00000 -0.00006 -0.00001 -0.00007 -3.09028 D27 -0.99642 0.00000 -0.00006 -0.00000 -0.00006 -0.99649 D28 1.09270 0.00000 -0.00007 0.00001 -0.00006 1.09263 D29 1.02895 -0.00000 -0.00007 -0.00003 -0.00010 1.02886 D30 3.12274 -0.00000 -0.00007 -0.00002 -0.00009 3.12265 D31 -1.07133 -0.00000 -0.00008 -0.00001 -0.00009 -1.07141 D32 -0.98972 -0.00000 -0.00008 -0.00001 -0.00009 -0.98981 D33 1.10406 0.00000 -0.00007 -0.00001 -0.00008 1.10398 D34 -3.09000 -0.00000 -0.00008 0.00000 -0.00008 -3.09008 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.349499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5026 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5026 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5363 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0969 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0692 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1082 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9716 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.7788 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1457 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6183 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.5933 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5615 -DE/DX = 0.0 ! ! A10 A(3,2,14) 108.6764 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.9977 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.2605 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.2961 -DE/DX = 0.0 ! ! A14 A(2,3,13) 114.5294 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.1693 -DE/DX = 0.0 ! ! A16 A(3,4,5) 128.2961 -DE/DX = 0.0 ! ! A17 A(3,4,12) 117.1693 -DE/DX = 0.0 ! ! A18 A(5,4,12) 114.5294 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.524 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.9977 -DE/DX = 0.0 ! ! A21 A(4,5,11) 108.6764 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.5615 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.5933 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.2605 -DE/DX = 0.0 ! ! A25 A(5,6,7) 111.0692 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.1082 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.9716 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.7788 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.1457 -DE/DX = 0.0 ! ! A30 A(8,6,9) 107.6183 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -177.0559 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -56.7068 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 58.9548 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -57.0908 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 63.2582 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 178.9198 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.6069 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -177.044 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -61.3824 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -119.1084 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 60.0226 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) 120.5905 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) -60.2786 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 4.0819 -DE/DX = 0.0 ! ! D15 D(15,2,3,13) -176.7871 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -1.1662 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) 179.7225 -DE/DX = 0.0 ! ! D18 D(13,3,4,5) 179.7225 -DE/DX = 0.0 ! ! D19 D(13,3,4,12) 0.6111 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.1084 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 4.0819 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 120.5905 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 60.0226 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -176.7871 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -60.2786 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -177.0559 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -57.0908 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 62.6069 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 58.9548 -DE/DX = 0.0 ! ! D30 D(10,5,6,8) 178.9198 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -61.3824 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -56.7068 -DE/DX = 0.0 ! ! D33 D(11,5,6,8) 63.2582 -DE/DX = 0.0 ! ! D34 D(11,5,6,9) -177.044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129267 -0.114756 0.265668 2 6 0 0.141310 0.602899 1.596783 3 6 0 1.484595 0.256978 2.174556 4 6 0 1.756410 -0.326841 3.342077 5 6 0 0.794053 -0.774846 4.405589 6 6 0 1.022730 -0.059046 5.745531 7 1 0 0.345754 -0.439100 6.514466 8 1 0 2.046440 -0.205128 6.100248 9 1 0 0.857001 1.016252 5.647644 10 1 0 -0.239218 -0.628815 4.084834 11 1 0 0.918227 -1.853709 4.559750 12 1 0 2.805001 -0.497966 3.580173 13 1 0 2.329939 0.511958 1.537458 14 1 0 0.101103 1.685480 1.424932 15 1 0 -0.658908 0.375689 2.303806 16 1 0 -1.088077 0.192873 -0.158650 17 1 0 0.648558 0.111090 -0.468585 18 1 0 -0.149896 -1.198305 0.402816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536264 0.000000 3 C 2.527170 1.502630 0.000000 4 C 3.614561 2.553236 1.333354 0.000000 5 C 4.292689 3.195880 2.553236 1.502630 0.000000 6 C 5.599919 4.292689 3.614561 2.527170 1.536264 7 H 6.275214 5.031021 4.540517 3.473701 2.181985 8 H 6.227695 4.956170 3.992526 2.776047 2.182870 9 H 5.587268 4.134314 3.610084 2.815754 2.180526 10 H 3.855174 2.802199 2.721271 2.150676 1.091722 11 H 4.749772 3.926538 3.234953 2.125231 1.096873 12 H 4.443278 3.498712 2.071031 1.088814 2.191320 13 H 2.838646 2.191320 1.088814 2.071031 3.498712 14 H 2.153558 1.096873 2.125231 3.234953 3.926538 15 H 2.162189 1.091722 2.150676 2.721271 2.802199 16 H 1.092702 2.181985 3.473701 4.540517 5.031021 17 H 1.093228 2.182870 2.776047 3.992526 4.956170 18 H 1.092389 2.180526 2.815754 3.610084 4.134314 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.093228 1.765971 0.000000 9 H 1.092389 1.769408 1.763912 0.000000 10 H 2.162189 2.506251 3.076627 2.519983 0.000000 11 H 2.153558 2.479870 2.522661 3.069843 1.750882 12 H 2.838646 3.829025 2.648007 3.219005 3.088538 13 H 4.443278 5.441701 4.627487 4.395166 3.793554 14 H 4.749772 5.520602 5.405304 4.341721 3.542154 15 H 3.855174 4.404870 4.697790 3.726869 2.087397 16 H 6.275214 6.854614 7.011234 6.178537 4.404870 17 H 6.227695 7.011234 6.723365 6.186358 4.697790 18 H 5.587268 6.178537 6.186358 5.781550 3.726869 11 12 13 14 15 11 H 0.000000 12 H 2.521414 0.000000 13 H 4.089445 2.327727 0.000000 14 H 4.797982 4.089445 2.521414 0.000000 15 H 3.542154 3.793554 3.088538 1.750882 0.000000 16 H 5.520602 5.441701 3.829025 2.479870 2.506251 17 H 5.405304 4.627487 2.648007 2.522661 3.076627 18 H 4.341721 4.395166 3.219005 3.069843 2.519983 16 17 18 16 H 0.000000 17 H 1.765971 0.000000 18 H 1.769408 1.763912 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238843 2.510984 -0.359975 2 6 0 0.003533 1.597936 -0.338544 3 6 0 -0.003533 0.666668 0.840687 4 6 0 0.003533 -0.666668 0.840687 5 6 0 -0.003533 -1.597936 -0.338544 6 6 0 -1.238843 -2.510984 -0.359975 7 1 0 -1.194372 -3.212461 -1.196605 8 1 0 -1.313053 -3.094640 0.561429 9 1 0 -2.156150 -1.925512 -0.455288 10 1 0 0.056534 -1.042166 -1.276291 11 1 0 0.894788 -2.225873 -0.295600 12 1 0 0.001002 -1.163863 1.809349 13 1 0 -0.001002 1.163863 1.809349 14 1 0 -0.894788 2.225873 -0.295600 15 1 0 -0.056534 1.042166 -1.276291 16 1 0 1.194372 3.212461 -1.196605 17 1 0 1.313053 3.094640 0.561429 18 1 0 2.156150 1.925512 -0.455288 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8592771 1.4867186 1.4177867 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16906 -10.16905 -10.16402 -10.16316 -10.15937 Alpha occ. eigenvalues -- -10.15937 -0.81125 -0.77003 -0.71568 -0.63876 Alpha occ. eigenvalues -- -0.61004 -0.52769 -0.48561 -0.44534 -0.44292 Alpha occ. eigenvalues -- -0.41510 -0.40412 -0.37913 -0.37040 -0.36304 Alpha occ. eigenvalues -- -0.34440 -0.34359 -0.32008 -0.24704 Alpha virt. eigenvalues -- -0.00225 0.01540 0.01753 0.02388 0.03336 Alpha virt. eigenvalues -- 0.04263 0.04740 0.05407 0.06576 0.06625 Alpha virt. eigenvalues -- 0.07443 0.08198 0.08846 0.09034 0.10232 Alpha virt. eigenvalues -- 0.11441 0.12105 0.12271 0.14052 0.14254 Alpha virt. eigenvalues -- 0.15106 0.16581 0.16928 0.17839 0.18333 Alpha virt. eigenvalues -- 0.18739 0.19234 0.19956 0.22011 0.22094 Alpha virt. eigenvalues -- 0.23033 0.23627 0.24187 0.24286 0.25297 Alpha virt. eigenvalues -- 0.25874 0.25894 0.26567 0.30951 0.31751 Alpha virt. eigenvalues -- 0.33563 0.39990 0.40780 0.41004 0.41415 Alpha virt. eigenvalues -- 0.42814 0.44176 0.45495 0.47702 0.48553 Alpha virt. eigenvalues -- 0.50700 0.52141 0.53145 0.54173 0.54605 Alpha virt. eigenvalues -- 0.57224 0.57413 0.60070 0.61440 0.61705 Alpha virt. eigenvalues -- 0.63818 0.63865 0.64836 0.65003 0.65373 Alpha virt. eigenvalues -- 0.66386 0.66454 0.69718 0.71500 0.72399 Alpha virt. eigenvalues -- 0.72604 0.74432 0.74763 0.75696 0.76268 Alpha virt. eigenvalues -- 0.78665 0.79831 0.84595 0.84692 0.88902 Alpha virt. eigenvalues -- 0.89983 0.91210 0.94816 0.95701 0.98954 Alpha virt. eigenvalues -- 1.02486 1.04676 1.05152 1.08092 1.11818 Alpha virt. eigenvalues -- 1.13468 1.15653 1.21189 1.22362 1.23329 Alpha virt. eigenvalues -- 1.24799 1.27403 1.28492 1.30174 1.31205 Alpha virt. eigenvalues -- 1.31450 1.38892 1.40573 1.44609 1.45021 Alpha virt. eigenvalues -- 1.47130 1.49666 1.49974 1.54447 1.62498 Alpha virt. eigenvalues -- 1.68508 1.72170 1.74872 1.75762 1.76523 Alpha virt. eigenvalues -- 1.78593 1.82296 1.85356 1.88853 1.95366 Alpha virt. eigenvalues -- 1.98552 2.03800 2.09227 2.11298 2.16402 Alpha virt. eigenvalues -- 2.17566 2.19334 2.19901 2.23038 2.27729 Alpha virt. eigenvalues -- 2.30036 2.30793 2.31884 2.34228 2.36262 Alpha virt. eigenvalues -- 2.36341 2.38112 2.42690 2.43225 2.45418 Alpha virt. eigenvalues -- 2.47038 2.55092 2.55742 2.58494 2.66010 Alpha virt. eigenvalues -- 2.66339 2.66818 2.67834 2.67938 2.76348 Alpha virt. eigenvalues -- 2.76430 2.78633 2.78801 2.83078 2.85904 Alpha virt. eigenvalues -- 2.87184 2.96260 2.98178 3.04559 3.11021 Alpha virt. eigenvalues -- 3.16808 3.20183 3.22673 3.23950 3.25224 Alpha virt. eigenvalues -- 3.26082 3.28155 3.30145 3.37740 3.38484 Alpha virt. eigenvalues -- 3.39323 3.40180 3.43182 3.44171 3.45450 Alpha virt. eigenvalues -- 3.46116 3.47830 3.50242 3.54940 3.57358 Alpha virt. eigenvalues -- 3.57617 3.59275 3.59502 3.62914 3.62975 Alpha virt. eigenvalues -- 3.67038 3.70208 3.76199 3.78416 3.81391 Alpha virt. eigenvalues -- 3.85096 3.92864 3.98813 4.22166 4.22669 Alpha virt. eigenvalues -- 4.23708 4.23902 4.25412 4.30819 4.42802 Alpha virt. eigenvalues -- 4.43093 4.47975 4.51124 4.91808 23.75670 Alpha virt. eigenvalues -- 23.90785 23.94338 24.01182 24.05022 24.21827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082983 0.200758 -0.049646 0.041070 0.017010 -0.005202 2 C 0.200758 5.177054 0.215136 0.010345 -0.186649 0.017010 3 C -0.049646 0.215136 5.067862 0.499043 0.010345 0.041070 4 C 0.041070 0.010345 0.499043 5.067862 0.215136 -0.049646 5 C 0.017010 -0.186649 0.010345 0.215136 5.177054 0.200758 6 C -0.005202 0.017010 0.041070 -0.049646 0.200758 5.082983 7 H 0.000080 0.000606 -0.008415 0.031781 -0.038751 0.392433 8 H 0.000024 -0.001574 0.010106 -0.020851 -0.055236 0.437938 9 H 0.000020 0.001789 0.001360 -0.014184 -0.036191 0.421995 10 H 0.002408 -0.017562 0.021137 -0.077823 0.417894 -0.017129 11 H 0.000615 0.010359 -0.008383 -0.044255 0.437585 -0.067640 12 H -0.001245 0.013648 -0.013175 0.382218 -0.063491 -0.000366 13 H -0.000366 -0.063491 0.382218 -0.013175 0.013648 -0.001245 14 H -0.067640 0.437585 -0.044255 -0.008383 0.010359 0.000615 15 H -0.017129 0.417894 -0.077823 0.021137 -0.017562 0.002408 16 H 0.392433 -0.038751 0.031781 -0.008415 0.000606 0.000080 17 H 0.437938 -0.055236 -0.020851 0.010106 -0.001574 0.000024 18 H 0.421995 -0.036191 -0.014184 0.001360 0.001789 0.000020 7 8 9 10 11 12 1 C 0.000080 0.000024 0.000020 0.002408 0.000615 -0.001245 2 C 0.000606 -0.001574 0.001789 -0.017562 0.010359 0.013648 3 C -0.008415 0.010106 0.001360 0.021137 -0.008383 -0.013175 4 C 0.031781 -0.020851 -0.014184 -0.077823 -0.044255 0.382218 5 C -0.038751 -0.055236 -0.036191 0.417894 0.437585 -0.063491 6 C 0.392433 0.437938 0.421995 -0.017129 -0.067640 -0.000366 7 H 0.581078 -0.030177 -0.029219 -0.005372 -0.004975 -0.000492 8 H -0.030177 0.574658 -0.033052 0.007703 -0.005894 0.003874 9 H -0.029219 -0.033052 0.568281 -0.006737 0.008196 0.000260 10 H -0.005372 0.007703 -0.006737 0.618417 -0.040405 0.008045 11 H -0.004975 -0.005894 0.008196 -0.040405 0.613066 -0.004460 12 H -0.000492 0.003874 0.000260 0.008045 -0.004460 0.618126 13 H 0.000032 -0.000046 -0.000069 -0.000190 -0.000287 -0.014915 14 H -0.000016 0.000008 -0.000123 -0.000088 -0.000193 -0.000287 15 H 0.000054 0.000005 0.000037 0.008369 -0.000088 -0.000190 16 H -0.000000 0.000000 -0.000001 0.000054 -0.000016 0.000032 17 H 0.000000 -0.000000 0.000001 0.000005 0.000008 -0.000046 18 H -0.000001 0.000001 -0.000003 0.000037 -0.000123 -0.000069 13 14 15 16 17 18 1 C -0.000366 -0.067640 -0.017129 0.392433 0.437938 0.421995 2 C -0.063491 0.437585 0.417894 -0.038751 -0.055236 -0.036191 3 C 0.382218 -0.044255 -0.077823 0.031781 -0.020851 -0.014184 4 C -0.013175 -0.008383 0.021137 -0.008415 0.010106 0.001360 5 C 0.013648 0.010359 -0.017562 0.000606 -0.001574 0.001789 6 C -0.001245 0.000615 0.002408 0.000080 0.000024 0.000020 7 H 0.000032 -0.000016 0.000054 -0.000000 0.000000 -0.000001 8 H -0.000046 0.000008 0.000005 0.000000 -0.000000 0.000001 9 H -0.000069 -0.000123 0.000037 -0.000001 0.000001 -0.000003 10 H -0.000190 -0.000088 0.008369 0.000054 0.000005 0.000037 11 H -0.000287 -0.000193 -0.000088 -0.000016 0.000008 -0.000123 12 H -0.014915 -0.000287 -0.000190 0.000032 -0.000046 -0.000069 13 H 0.618126 -0.004460 0.008045 -0.000492 0.003874 0.000260 14 H -0.004460 0.613066 -0.040405 -0.004975 -0.005894 0.008196 15 H 0.008045 -0.040405 0.618417 -0.005372 0.007703 -0.006737 16 H -0.000492 -0.004975 -0.005372 0.581078 -0.030177 -0.029219 17 H 0.003874 -0.005894 0.007703 -0.030177 0.574658 -0.033052 18 H 0.000260 0.008196 -0.006737 -0.029219 -0.033052 0.568281 Mulliken charges: 1 1 C -0.456106 2 C -0.102731 3 C -0.043326 4 C -0.043326 5 C -0.102731 6 C -0.456106 7 H 0.111354 8 H 0.112515 9 H 0.117639 10 H 0.081235 11 H 0.106889 12 H 0.072532 13 H 0.072532 14 H 0.106889 15 H 0.081235 16 H 0.111354 17 H 0.112515 18 H 0.117639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.114598 2 C 0.085393 3 C 0.029206 4 C 0.029206 5 C 0.085393 6 C -0.114598 Electronic spatial extent (au): = 927.8325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.3108 Tot= 0.3108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3836 YY= -39.1251 ZZ= -39.8287 XY= -0.6206 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9378 YY= 1.3207 ZZ= 0.6171 XY= -0.6206 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.6284 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9993 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1733 XYZ= 0.1303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0459 YYYY= -924.7765 ZZZZ= -165.3564 XXXY= -153.1798 XXXZ= 0.0000 YYYX= -155.3691 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -198.1897 XXZZ= -70.6796 YYZZ= -174.7195 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -47.5318 N-N= 2.303870907915D+02 E-N=-1.006538277699D+03 KE= 2.347409192218D+02 Symmetry A KE= 1.174997017578D+02 Symmetry B KE= 1.172412174640D+02 B after Tr= -0.015397 -0.213508 0.001621 Rot= 0.999828 0.018128 0.000803 -0.003819 Ang= 2.13 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53626367 B2=1.5026302 B3=1.33335378 B4=1.5026302 B5=1.53626367 B6=1.09270225 B7=1.09322785 B8=1.09238936 B9=1.09172217 B10=1.09687253 B11=1.08881384 B12=1.08881384 B13=1.09687253 B14=1.09172217 B15=1.09270225 B16=1.09322785 B17=1.09238936 A1=112.52398435 A2=128.29608084 A3=128.29608084 A4=112.52398435 A5=111.06919753 A6=111.10818473 A7=110.97164747 A8=109.56154136 A9=108.59331782 A10=114.5293505 A11=114.5293505 A12=108.59331782 A13=109.56154136 A14=111.06919753 A15=111.10818473 A16=110.97164747 D1=-119.10838142 D2=-1.16615118 D3=-119.10838142 D4=-177.05588529 D5=-57.09083617 D6=62.60692468 D7=58.95475962 D8=-56.70683521 D9=60.02259686 D10=60.02259686 D11=120.34905009 D12=-123.98935508 D13=-177.05588529 D14=-57.09083617 D15=62.60692468 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H12\ESSELMAN\18-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H12 Z-3-hexene C2\\0,1\C,-0. 129267139,-0.1147556133,0.2656683182\C,0.141310472,0.6028993969,1.5967 825563\C,1.4845950118,0.2569777188,2.1745561645\C,1.7564100116,-0.3268 406258,3.3420770587\C,0.7940529749,-0.7748459069,4.405589027\C,1.02272 99164,-0.0590460729,5.7455306399\H,0.3457543067,-0.4390999867,6.514465 7818\H,2.0464403498,-0.2051281014,6.1002476103\H,0.8570008654,1.016252 2708,5.6476436006\H,-0.2392176249,-0.6288147631,4.0848335621\H,0.91822 65019,-1.8537085885,4.5597499878\H,2.8050005701,-0.4979656195,3.580172 9576\H,2.329938993,0.5119577504,1.5374578071\H,0.1011028119,1.68547971 54,1.424932184\H,-0.6589084739,0.375689452,2.3038063007\H,-1.088077469 6,0.19287294,-0.1586495215\H,0.6485583837,0.1110904528,-0.4685851464\H ,-0.1498962671,-1.1983050723,0.4028161504\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-235.9261069\RMSD=3.926e-09\RMSF=3.439e-06\Dipole=-0.119529 8,-0.0052923,0.0251818\Quadrupole=0.4659693,-0.6228952,0.1569258,-0.20 83734,-0.0097387,-1.2164105\PG=C02 [X(C6H12)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 40 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:30:31 2026. 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-1704971/386032/Gau-1220705.chk" ------------------- C6H12 Z-3-hexene C2 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.129267139,-0.1147556133,0.2656683182 C,0,0.141310472,0.6028993969,1.5967825563 C,0,1.4845950118,0.2569777188,2.1745561645 C,0,1.7564100116,-0.3268406258,3.3420770587 C,0,0.7940529749,-0.7748459069,4.405589027 C,0,1.0227299164,-0.0590460729,5.7455306399 H,0,0.3457543067,-0.4390999867,6.5144657818 H,0,2.0464403498,-0.2051281014,6.1002476103 H,0,0.8570008654,1.0162522708,5.6476436006 H,0,-0.2392176249,-0.6288147631,4.0848335621 H,0,0.9182265019,-1.8537085885,4.5597499878 H,0,2.8050005701,-0.4979656195,3.5801729576 H,0,2.329938993,0.5119577504,1.5374578071 H,0,0.1011028119,1.6854797154,1.424932184 H,0,-0.6589084739,0.375689452,2.3038063007 H,0,-1.0880774696,0.19287294,-0.1586495215 H,0,0.6485583837,0.1110904528,-0.4685851464 H,0,-0.1498962671,-1.1983050723,0.4028161504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5026 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0969 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5026 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5363 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.0692 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1082 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9716 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.7788 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.1457 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.6183 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.524 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.5933 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.5615 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 108.6764 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 110.9977 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 106.2605 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 128.2961 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 114.5294 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 117.1693 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 128.2961 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 117.1693 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 114.5294 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.524 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 110.9977 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 108.6764 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 109.5615 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 108.5933 calculate D2E/DX2 analytically ! ! A24 A(10,5,11) 106.2605 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 111.0692 calculate D2E/DX2 analytically ! ! A26 A(5,6,8) 111.1082 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 110.9716 calculate D2E/DX2 analytically ! ! A28 A(7,6,8) 107.7788 calculate D2E/DX2 analytically ! ! A29 A(7,6,9) 108.1457 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 107.6183 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -177.0559 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -56.7068 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 58.9548 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -57.0908 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,14) 63.2582 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 178.9198 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 62.6069 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -177.044 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -61.3824 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -119.1084 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 60.0226 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) 120.5905 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,13) -60.2786 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 4.0819 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,13) -176.7871 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -1.1662 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,12) 179.7225 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,5) 179.7225 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,12) 0.6111 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -119.1084 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,10) 4.0819 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 120.5905 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 60.0226 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,10) -176.7871 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,11) -60.2786 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -177.0559 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,8) -57.0908 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 62.6069 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 58.9548 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,8) 178.9198 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,9) -61.3824 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,7) -56.7068 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,8) 63.2582 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,9) -177.044 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 -0.129267 -0.114756 0.265668 2 6 0 0.141310 0.602899 1.596783 3 6 0 1.484595 0.256978 2.174556 4 6 0 1.756410 -0.326841 3.342077 5 6 0 0.794053 -0.774846 4.405589 6 6 0 1.022730 -0.059046 5.745531 7 1 0 0.345754 -0.439100 6.514466 8 1 0 2.046440 -0.205128 6.100248 9 1 0 0.857001 1.016252 5.647644 10 1 0 -0.239218 -0.628815 4.084834 11 1 0 0.918227 -1.853709 4.559750 12 1 0 2.805001 -0.497966 3.580173 13 1 0 2.329939 0.511958 1.537458 14 1 0 0.101103 1.685480 1.424932 15 1 0 -0.658908 0.375689 2.303806 16 1 0 -1.088077 0.192873 -0.158650 17 1 0 0.648558 0.111090 -0.468585 18 1 0 -0.149896 -1.198305 0.402816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536264 0.000000 3 C 2.527170 1.502630 0.000000 4 C 3.614561 2.553236 1.333354 0.000000 5 C 4.292689 3.195880 2.553236 1.502630 0.000000 6 C 5.599919 4.292689 3.614561 2.527170 1.536264 7 H 6.275214 5.031021 4.540517 3.473701 2.181985 8 H 6.227695 4.956170 3.992526 2.776047 2.182870 9 H 5.587268 4.134314 3.610084 2.815754 2.180526 10 H 3.855174 2.802199 2.721271 2.150676 1.091722 11 H 4.749772 3.926538 3.234953 2.125231 1.096873 12 H 4.443278 3.498712 2.071031 1.088814 2.191320 13 H 2.838646 2.191320 1.088814 2.071031 3.498712 14 H 2.153558 1.096873 2.125231 3.234953 3.926538 15 H 2.162189 1.091722 2.150676 2.721271 2.802199 16 H 1.092702 2.181985 3.473701 4.540517 5.031021 17 H 1.093228 2.182870 2.776047 3.992526 4.956170 18 H 1.092389 2.180526 2.815754 3.610084 4.134314 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.093228 1.765971 0.000000 9 H 1.092389 1.769408 1.763912 0.000000 10 H 2.162189 2.506251 3.076627 2.519983 0.000000 11 H 2.153558 2.479870 2.522661 3.069843 1.750882 12 H 2.838646 3.829025 2.648007 3.219005 3.088538 13 H 4.443278 5.441701 4.627487 4.395166 3.793554 14 H 4.749772 5.520602 5.405304 4.341721 3.542154 15 H 3.855174 4.404870 4.697790 3.726869 2.087397 16 H 6.275214 6.854614 7.011234 6.178537 4.404870 17 H 6.227695 7.011234 6.723365 6.186358 4.697790 18 H 5.587268 6.178537 6.186358 5.781550 3.726869 11 12 13 14 15 11 H 0.000000 12 H 2.521414 0.000000 13 H 4.089445 2.327727 0.000000 14 H 4.797982 4.089445 2.521414 0.000000 15 H 3.542154 3.793554 3.088538 1.750882 0.000000 16 H 5.520602 5.441701 3.829025 2.479870 2.506251 17 H 5.405304 4.627487 2.648007 2.522661 3.076627 18 H 4.341721 4.395166 3.219005 3.069843 2.519983 16 17 18 16 H 0.000000 17 H 1.765971 0.000000 18 H 1.769408 1.763912 0.000000 Stoichiometry C6H12 Framework group C2[X(C6H12)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238843 2.510984 -0.359975 2 6 0 0.003533 1.597936 -0.338544 3 6 0 -0.003533 0.666668 0.840687 4 6 0 0.003533 -0.666668 0.840687 5 6 0 -0.003533 -1.597936 -0.338544 6 6 0 -1.238843 -2.510984 -0.359975 7 1 0 -1.194372 -3.212461 -1.196605 8 1 0 -1.313053 -3.094640 0.561429 9 1 0 -2.156150 -1.925512 -0.455288 10 1 0 0.056534 -1.042166 -1.276291 11 1 0 0.894788 -2.225873 -0.295600 12 1 0 0.001002 -1.163863 1.809349 13 1 0 -0.001002 1.163863 1.809349 14 1 0 -0.894788 2.225873 -0.295600 15 1 0 -0.056534 1.042166 -1.276291 16 1 0 1.194372 3.212461 -1.196605 17 1 0 1.313053 3.094640 0.561429 18 1 0 2.156150 1.925512 -0.455288 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8592771 1.4867186 1.4177867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.3870907915 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 234 RedAO= T EigKep= 2.23D-05 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386032/Gau-1220705.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) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -235.926106930 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 234 NOA= 24 NOB= 24 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.80345788D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=567079466. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.68D-14 3.33D-09 XBig12= 7.93D+01 4.33D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.68D-14 3.33D-09 XBig12= 1.63D+01 9.07D-01. 30 vectors produced by pass 2 Test12= 1.68D-14 3.33D-09 XBig12= 7.42D-01 1.26D-01. 30 vectors produced by pass 3 Test12= 1.68D-14 3.33D-09 XBig12= 4.42D-03 8.61D-03. 30 vectors produced by pass 4 Test12= 1.68D-14 3.33D-09 XBig12= 1.82D-05 7.87D-04. 29 vectors produced by pass 5 Test12= 1.68D-14 3.33D-09 XBig12= 4.42D-08 2.38D-05. 11 vectors produced by pass 6 Test12= 1.68D-14 3.33D-09 XBig12= 5.33D-11 8.96D-07. 3 vectors produced by pass 7 Test12= 1.68D-14 3.33D-09 XBig12= 6.12D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 193 with 30 vectors. Isotropic polarizability for W= 0.000000 76.99 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) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16906 -10.16905 -10.16402 -10.16316 -10.15937 Alpha occ. eigenvalues -- -10.15937 -0.81125 -0.77003 -0.71568 -0.63876 Alpha occ. eigenvalues -- -0.61004 -0.52769 -0.48561 -0.44534 -0.44292 Alpha occ. eigenvalues -- -0.41510 -0.40412 -0.37913 -0.37040 -0.36304 Alpha occ. eigenvalues -- -0.34440 -0.34359 -0.32008 -0.24704 Alpha virt. eigenvalues -- -0.00225 0.01540 0.01753 0.02388 0.03336 Alpha virt. eigenvalues -- 0.04263 0.04740 0.05407 0.06576 0.06625 Alpha virt. eigenvalues -- 0.07443 0.08198 0.08846 0.09034 0.10232 Alpha virt. eigenvalues -- 0.11441 0.12105 0.12271 0.14052 0.14254 Alpha virt. eigenvalues -- 0.15106 0.16581 0.16928 0.17839 0.18333 Alpha virt. eigenvalues -- 0.18739 0.19234 0.19956 0.22011 0.22094 Alpha virt. eigenvalues -- 0.23033 0.23627 0.24187 0.24286 0.25297 Alpha virt. eigenvalues -- 0.25874 0.25894 0.26567 0.30951 0.31751 Alpha virt. eigenvalues -- 0.33563 0.39990 0.40780 0.41004 0.41415 Alpha virt. eigenvalues -- 0.42814 0.44176 0.45495 0.47702 0.48553 Alpha virt. eigenvalues -- 0.50700 0.52141 0.53145 0.54173 0.54605 Alpha virt. eigenvalues -- 0.57224 0.57413 0.60070 0.61440 0.61705 Alpha virt. eigenvalues -- 0.63818 0.63865 0.64836 0.65003 0.65373 Alpha virt. eigenvalues -- 0.66386 0.66454 0.69718 0.71500 0.72399 Alpha virt. eigenvalues -- 0.72604 0.74432 0.74763 0.75696 0.76268 Alpha virt. eigenvalues -- 0.78665 0.79831 0.84595 0.84692 0.88902 Alpha virt. eigenvalues -- 0.89983 0.91210 0.94816 0.95701 0.98954 Alpha virt. eigenvalues -- 1.02486 1.04676 1.05152 1.08092 1.11818 Alpha virt. eigenvalues -- 1.13468 1.15653 1.21189 1.22362 1.23329 Alpha virt. eigenvalues -- 1.24799 1.27403 1.28492 1.30174 1.31205 Alpha virt. eigenvalues -- 1.31450 1.38892 1.40573 1.44609 1.45021 Alpha virt. eigenvalues -- 1.47130 1.49666 1.49974 1.54447 1.62498 Alpha virt. eigenvalues -- 1.68508 1.72170 1.74872 1.75762 1.76523 Alpha virt. eigenvalues -- 1.78593 1.82296 1.85356 1.88853 1.95366 Alpha virt. eigenvalues -- 1.98552 2.03800 2.09227 2.11298 2.16402 Alpha virt. eigenvalues -- 2.17566 2.19334 2.19901 2.23038 2.27729 Alpha virt. eigenvalues -- 2.30036 2.30793 2.31884 2.34228 2.36262 Alpha virt. eigenvalues -- 2.36341 2.38112 2.42690 2.43225 2.45418 Alpha virt. eigenvalues -- 2.47038 2.55092 2.55742 2.58494 2.66010 Alpha virt. eigenvalues -- 2.66339 2.66818 2.67834 2.67938 2.76348 Alpha virt. eigenvalues -- 2.76430 2.78633 2.78801 2.83078 2.85904 Alpha virt. eigenvalues -- 2.87184 2.96260 2.98178 3.04559 3.11021 Alpha virt. eigenvalues -- 3.16808 3.20183 3.22673 3.23950 3.25224 Alpha virt. eigenvalues -- 3.26082 3.28155 3.30145 3.37740 3.38484 Alpha virt. eigenvalues -- 3.39323 3.40180 3.43182 3.44171 3.45450 Alpha virt. eigenvalues -- 3.46116 3.47830 3.50242 3.54940 3.57358 Alpha virt. eigenvalues -- 3.57617 3.59275 3.59502 3.62914 3.62975 Alpha virt. eigenvalues -- 3.67038 3.70208 3.76199 3.78416 3.81391 Alpha virt. eigenvalues -- 3.85096 3.92864 3.98813 4.22166 4.22669 Alpha virt. eigenvalues -- 4.23708 4.23902 4.25412 4.30819 4.42802 Alpha virt. eigenvalues -- 4.43093 4.47975 4.51124 4.91808 23.75670 Alpha virt. eigenvalues -- 23.90785 23.94338 24.01182 24.05022 24.21827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082983 0.200758 -0.049646 0.041070 0.017010 -0.005202 2 C 0.200758 5.177054 0.215136 0.010345 -0.186649 0.017010 3 C -0.049646 0.215136 5.067862 0.499043 0.010345 0.041070 4 C 0.041070 0.010345 0.499043 5.067862 0.215136 -0.049646 5 C 0.017010 -0.186649 0.010345 0.215136 5.177054 0.200758 6 C -0.005202 0.017010 0.041070 -0.049646 0.200758 5.082983 7 H 0.000080 0.000606 -0.008415 0.031781 -0.038751 0.392433 8 H 0.000024 -0.001574 0.010106 -0.020851 -0.055236 0.437938 9 H 0.000020 0.001789 0.001360 -0.014184 -0.036191 0.421995 10 H 0.002408 -0.017562 0.021137 -0.077823 0.417894 -0.017129 11 H 0.000615 0.010359 -0.008383 -0.044255 0.437585 -0.067640 12 H -0.001245 0.013648 -0.013175 0.382218 -0.063491 -0.000366 13 H -0.000366 -0.063491 0.382218 -0.013175 0.013648 -0.001245 14 H -0.067640 0.437585 -0.044255 -0.008383 0.010359 0.000615 15 H -0.017129 0.417894 -0.077823 0.021137 -0.017562 0.002408 16 H 0.392433 -0.038751 0.031781 -0.008415 0.000606 0.000080 17 H 0.437938 -0.055236 -0.020851 0.010106 -0.001574 0.000024 18 H 0.421995 -0.036191 -0.014184 0.001360 0.001789 0.000020 7 8 9 10 11 12 1 C 0.000080 0.000024 0.000020 0.002408 0.000615 -0.001245 2 C 0.000606 -0.001574 0.001789 -0.017562 0.010359 0.013648 3 C -0.008415 0.010106 0.001360 0.021137 -0.008383 -0.013175 4 C 0.031781 -0.020851 -0.014184 -0.077823 -0.044255 0.382218 5 C -0.038751 -0.055236 -0.036191 0.417894 0.437585 -0.063491 6 C 0.392433 0.437938 0.421995 -0.017129 -0.067640 -0.000366 7 H 0.581078 -0.030177 -0.029219 -0.005372 -0.004975 -0.000492 8 H -0.030177 0.574658 -0.033052 0.007703 -0.005894 0.003874 9 H -0.029219 -0.033052 0.568281 -0.006737 0.008196 0.000260 10 H -0.005372 0.007703 -0.006737 0.618417 -0.040405 0.008045 11 H -0.004975 -0.005894 0.008196 -0.040405 0.613066 -0.004460 12 H -0.000492 0.003874 0.000260 0.008045 -0.004460 0.618126 13 H 0.000032 -0.000046 -0.000069 -0.000190 -0.000287 -0.014915 14 H -0.000016 0.000008 -0.000123 -0.000088 -0.000193 -0.000287 15 H 0.000054 0.000005 0.000037 0.008369 -0.000088 -0.000190 16 H -0.000000 0.000000 -0.000001 0.000054 -0.000016 0.000032 17 H 0.000000 -0.000000 0.000001 0.000005 0.000008 -0.000046 18 H -0.000001 0.000001 -0.000003 0.000037 -0.000123 -0.000069 13 14 15 16 17 18 1 C -0.000366 -0.067640 -0.017129 0.392433 0.437938 0.421995 2 C -0.063491 0.437585 0.417894 -0.038751 -0.055236 -0.036191 3 C 0.382218 -0.044255 -0.077823 0.031781 -0.020851 -0.014184 4 C -0.013175 -0.008383 0.021137 -0.008415 0.010106 0.001360 5 C 0.013648 0.010359 -0.017562 0.000606 -0.001574 0.001789 6 C -0.001245 0.000615 0.002408 0.000080 0.000024 0.000020 7 H 0.000032 -0.000016 0.000054 -0.000000 0.000000 -0.000001 8 H -0.000046 0.000008 0.000005 0.000000 -0.000000 0.000001 9 H -0.000069 -0.000123 0.000037 -0.000001 0.000001 -0.000003 10 H -0.000190 -0.000088 0.008369 0.000054 0.000005 0.000037 11 H -0.000287 -0.000193 -0.000088 -0.000016 0.000008 -0.000123 12 H -0.014915 -0.000287 -0.000190 0.000032 -0.000046 -0.000069 13 H 0.618126 -0.004460 0.008045 -0.000492 0.003874 0.000260 14 H -0.004460 0.613066 -0.040405 -0.004975 -0.005894 0.008196 15 H 0.008045 -0.040405 0.618417 -0.005372 0.007703 -0.006737 16 H -0.000492 -0.004975 -0.005372 0.581078 -0.030177 -0.029219 17 H 0.003874 -0.005894 0.007703 -0.030177 0.574658 -0.033052 18 H 0.000260 0.008196 -0.006737 -0.029219 -0.033052 0.568281 Mulliken charges: 1 1 C -0.456106 2 C -0.102731 3 C -0.043326 4 C -0.043326 5 C -0.102731 6 C -0.456106 7 H 0.111354 8 H 0.112515 9 H 0.117639 10 H 0.081235 11 H 0.106889 12 H 0.072532 13 H 0.072532 14 H 0.106889 15 H 0.081235 16 H 0.111354 17 H 0.112515 18 H 0.117639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.114598 2 C 0.085393 3 C 0.029206 4 C 0.029206 5 C 0.085393 6 C -0.114598 APT charges: 1 1 C 0.090339 2 C 0.087506 3 C -0.007411 4 C -0.007411 5 C 0.087506 6 C 0.090339 7 H -0.041264 8 H -0.022267 9 H -0.016982 10 H -0.032527 11 H -0.046795 12 H -0.010598 13 H -0.010598 14 H -0.046795 15 H -0.032527 16 H -0.041264 17 H -0.022267 18 H -0.016982 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009826 2 C 0.008183 3 C -0.018009 4 C -0.018009 5 C 0.008183 6 C 0.009826 Electronic spatial extent (au): = 927.8325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3108 Tot= 0.3108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3836 YY= -39.1251 ZZ= -39.8287 XY= -0.6206 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9378 YY= 1.3207 ZZ= 0.6171 XY= -0.6206 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6284 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9993 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1733 XYZ= 0.1303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0459 YYYY= -924.7764 ZZZZ= -165.3564 XXXY= -153.1798 XXXZ= -0.0000 YYYX= -155.3691 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.1896 XXZZ= -70.6796 YYZZ= -174.7195 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -47.5318 N-N= 2.303870907915D+02 E-N=-1.006538281355D+03 KE= 2.347409205068D+02 Symmetry A KE= 1.174997024164D+02 Symmetry B KE= 1.172412180904D+02 Exact polarizability: 65.620 8.403 97.752 -0.000 0.000 67.602 Approx polarizability: 90.852 1.509 126.495 -0.000 0.000 95.799 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 --- -14.2119 -7.4274 -6.0100 -0.0006 -0.0003 -0.0001 Low frequencies --- 47.6078 55.1143 198.0094 Diagonal vibrational polarizability: 4.0029999 1.6343975 0.8642436 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 -- 47.5990 55.1033 198.0093 Red. masses -- 2.1758 2.4395 1.6179 Frc consts -- 0.0029 0.0044 0.0374 IR Inten -- 0.1235 0.0108 0.0373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.12 0.03 0.01 0.15 0.13 0.02 -0.03 0.09 2 6 0.05 -0.09 -0.06 0.11 0.01 -0.07 -0.06 0.07 -0.03 3 6 0.08 -0.05 -0.03 0.04 0.00 -0.08 -0.06 -0.00 -0.08 4 6 0.08 -0.05 0.03 -0.04 -0.00 -0.08 0.06 0.00 -0.08 5 6 0.05 -0.09 0.06 -0.11 -0.01 -0.07 0.06 -0.07 -0.03 6 6 -0.11 0.12 -0.03 -0.01 -0.15 0.13 -0.02 0.03 0.09 7 1 -0.15 0.08 0.00 -0.07 -0.15 0.13 0.02 -0.24 0.31 8 1 -0.32 0.18 -0.01 0.20 -0.15 0.15 -0.18 0.32 0.26 9 1 0.00 0.28 -0.16 -0.10 -0.25 0.28 0.05 0.08 -0.20 10 1 0.24 -0.14 0.05 -0.31 -0.02 -0.08 0.10 -0.15 -0.07 11 1 -0.07 -0.24 0.18 -0.04 0.08 -0.19 0.01 -0.12 0.05 12 1 0.09 -0.01 0.05 -0.07 0.01 -0.08 0.10 0.03 -0.07 13 1 0.09 -0.01 -0.05 0.07 -0.01 -0.08 -0.10 -0.03 -0.07 14 1 -0.07 -0.24 -0.18 0.04 -0.08 -0.19 -0.01 0.12 0.05 15 1 0.24 -0.14 -0.05 0.31 0.02 -0.08 -0.10 0.15 -0.07 16 1 -0.15 0.08 -0.00 0.07 0.15 0.13 -0.02 0.24 0.31 17 1 -0.32 0.18 0.01 -0.20 0.15 0.15 0.18 -0.32 0.26 18 1 0.00 0.28 0.16 0.10 0.25 0.28 -0.05 -0.08 -0.20 4 5 6 A B A Frequencies -- 204.3509 233.5407 302.2677 Red. masses -- 1.6985 1.0881 1.8439 Frc consts -- 0.0418 0.0350 0.0993 IR Inten -- 0.0051 0.0439 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.07 -0.00 0.01 0.01 0.04 0.07 -0.02 2 6 -0.05 -0.03 -0.05 0.02 -0.02 -0.04 -0.04 0.16 0.06 3 6 -0.09 -0.00 -0.03 -0.02 0.00 -0.03 0.00 0.01 -0.05 4 6 0.09 0.00 -0.03 -0.02 0.00 0.03 -0.00 -0.01 -0.05 5 6 0.05 0.03 -0.05 0.02 -0.02 0.04 0.04 -0.16 0.06 6 6 0.01 0.10 0.07 -0.00 0.01 -0.01 -0.04 -0.07 -0.02 7 1 -0.26 0.27 -0.08 -0.18 0.29 -0.25 -0.17 0.13 -0.18 8 1 0.21 -0.08 -0.03 0.17 -0.30 -0.19 0.00 -0.28 -0.15 9 1 0.02 0.18 0.43 -0.01 0.06 0.37 -0.01 0.02 0.20 10 1 -0.02 0.06 -0.04 0.05 -0.01 0.05 0.22 -0.27 -0.00 11 1 0.04 0.01 -0.14 0.01 -0.03 0.07 -0.03 -0.23 0.25 12 1 0.16 -0.01 -0.04 -0.06 0.04 0.05 -0.01 0.07 -0.01 13 1 -0.16 0.01 -0.04 -0.06 0.04 -0.05 0.01 -0.07 -0.01 14 1 -0.04 -0.01 -0.14 0.01 -0.03 -0.07 0.03 0.23 0.25 15 1 0.02 -0.06 -0.04 0.05 -0.01 -0.05 -0.22 0.27 -0.00 16 1 0.26 -0.27 -0.08 -0.18 0.29 0.25 0.17 -0.13 -0.18 17 1 -0.21 0.08 -0.03 0.17 -0.30 0.19 -0.00 0.28 -0.15 18 1 -0.02 -0.18 0.43 -0.01 0.06 -0.37 0.01 -0.02 0.20 7 8 9 B A B Frequencies -- 360.6466 514.3182 569.9156 Red. masses -- 2.0925 2.5739 2.2107 Frc consts -- 0.1604 0.4011 0.4231 IR Inten -- 1.2100 0.2308 5.2061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.08 -0.07 -0.08 0.04 -0.04 -0.05 0.01 2 6 -0.09 0.02 -0.10 -0.05 -0.03 -0.02 0.01 -0.04 0.07 3 6 0.09 0.07 -0.07 0.22 -0.01 -0.06 0.01 0.15 0.14 4 6 0.09 0.07 0.07 -0.22 0.01 -0.06 0.01 0.15 -0.14 5 6 -0.09 0.02 0.10 0.05 0.03 -0.02 0.01 -0.04 -0.07 6 6 -0.03 -0.08 -0.08 0.07 0.08 0.04 -0.04 -0.05 -0.01 7 1 0.20 0.00 -0.14 -0.09 0.03 0.07 -0.07 -0.03 -0.03 8 1 -0.11 -0.18 -0.15 0.16 0.13 0.09 0.04 -0.08 -0.02 9 1 -0.08 -0.18 -0.19 0.09 0.13 0.16 -0.06 -0.08 0.06 10 1 -0.10 0.05 0.11 0.23 -0.06 -0.06 0.25 -0.36 -0.23 11 1 -0.07 0.04 0.04 0.06 0.06 0.25 -0.07 -0.14 0.30 12 1 0.42 0.16 0.12 -0.42 -0.00 -0.07 0.14 0.05 -0.19 13 1 0.42 0.16 -0.12 0.42 0.00 -0.07 0.14 0.05 0.19 14 1 -0.07 0.04 -0.04 -0.06 -0.06 0.25 -0.07 -0.14 -0.30 15 1 -0.10 0.05 -0.11 -0.23 0.06 -0.06 0.25 -0.36 0.23 16 1 0.20 0.00 0.14 0.09 -0.03 0.07 -0.07 -0.03 0.03 17 1 -0.11 -0.18 0.15 -0.16 -0.13 0.09 0.04 -0.08 0.02 18 1 -0.08 -0.18 0.19 -0.09 -0.13 0.16 -0.06 -0.08 -0.06 10 11 12 B A B Frequencies -- 751.7494 783.4150 813.8043 Red. masses -- 1.3740 1.2655 1.2452 Frc consts -- 0.4575 0.4576 0.4859 IR Inten -- 34.5579 0.5848 6.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.00 0.01 -0.03 -0.00 -0.01 0.04 0.01 2 6 -0.02 0.01 -0.00 0.05 -0.07 0.00 -0.04 0.06 -0.00 3 6 -0.10 -0.05 0.00 -0.04 -0.02 -0.03 0.04 -0.05 -0.02 4 6 -0.10 -0.05 -0.00 0.04 0.02 -0.03 0.04 -0.05 0.02 5 6 -0.02 0.01 0.00 -0.05 0.07 0.00 -0.04 0.06 0.00 6 6 0.04 0.04 0.00 -0.01 0.03 -0.00 -0.01 0.04 -0.01 7 1 -0.02 -0.00 0.03 0.19 -0.01 0.04 0.18 -0.04 0.06 8 1 0.11 0.09 0.04 0.26 0.01 0.01 0.29 0.05 0.03 9 1 0.04 0.04 0.06 -0.20 -0.27 0.04 -0.21 -0.28 0.05 10 1 0.12 -0.01 -0.00 0.31 -0.07 -0.05 0.29 0.02 0.01 11 1 -0.01 0.03 0.20 -0.22 -0.15 0.29 -0.22 -0.19 0.18 12 1 0.62 -0.09 -0.02 0.07 -0.01 -0.04 -0.17 -0.08 0.00 13 1 0.62 -0.09 0.02 -0.07 0.01 -0.04 -0.17 -0.08 -0.00 14 1 -0.01 0.03 -0.20 0.22 0.15 0.29 -0.22 -0.19 -0.18 15 1 0.12 -0.01 0.00 -0.31 0.07 -0.05 0.29 0.02 -0.01 16 1 -0.02 -0.00 -0.03 -0.19 0.01 0.04 0.18 -0.04 -0.06 17 1 0.11 0.09 -0.04 -0.26 -0.01 0.01 0.29 0.05 -0.03 18 1 0.04 0.04 -0.06 0.20 0.27 0.04 -0.21 -0.28 -0.05 13 14 15 A B A Frequencies -- 842.6971 908.7782 1000.0732 Red. masses -- 2.0814 1.6489 1.8650 Frc consts -- 0.8708 0.8024 1.0990 IR Inten -- 1.2379 7.8074 1.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.06 0.06 0.06 -0.07 0.08 0.08 0.00 2 6 -0.06 0.02 -0.12 -0.07 -0.01 -0.05 -0.07 -0.12 0.03 3 6 0.01 0.03 0.14 0.01 -0.04 0.09 0.05 -0.03 -0.04 4 6 -0.01 -0.03 0.14 0.01 -0.04 -0.09 -0.05 0.03 -0.04 5 6 0.06 -0.02 -0.12 -0.07 -0.01 0.05 0.07 0.12 0.03 6 6 -0.05 -0.05 -0.06 0.06 0.06 0.07 -0.08 -0.08 0.00 7 1 -0.34 -0.28 0.12 0.36 0.29 -0.11 -0.19 -0.06 -0.02 8 1 0.22 0.17 0.11 -0.17 -0.17 -0.11 -0.18 -0.06 0.01 9 1 -0.08 -0.06 0.16 0.07 0.04 -0.15 -0.01 0.03 0.01 10 1 0.26 0.06 -0.05 -0.19 -0.18 -0.06 0.11 0.07 -0.00 11 1 -0.01 -0.11 -0.03 -0.06 0.00 0.05 0.17 0.27 0.22 12 1 -0.04 -0.15 0.09 -0.06 -0.19 -0.17 0.46 0.01 -0.06 13 1 0.04 0.15 0.09 -0.06 -0.19 0.17 -0.46 -0.01 -0.06 14 1 0.01 0.11 -0.03 -0.06 0.00 -0.05 -0.17 -0.27 0.22 15 1 -0.26 -0.06 -0.05 -0.19 -0.18 0.06 -0.11 -0.07 -0.00 16 1 0.34 0.28 0.12 0.36 0.29 0.11 0.19 0.06 -0.02 17 1 -0.22 -0.17 0.11 -0.17 -0.17 0.11 0.18 0.06 0.01 18 1 0.08 0.06 0.16 0.07 0.04 0.15 0.01 -0.03 0.01 16 17 18 A B A Frequencies -- 1018.0585 1025.3867 1076.2662 Red. masses -- 1.5243 2.5710 1.3957 Frc consts -- 0.9308 1.5927 0.9525 IR Inten -- 0.0826 3.5688 0.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.01 -0.12 -0.09 -0.04 0.00 -0.01 -0.07 2 6 0.06 0.07 -0.02 0.12 0.16 -0.05 0.01 0.02 0.09 3 6 0.09 0.01 0.03 0.00 -0.06 0.06 -0.00 -0.01 -0.07 4 6 -0.09 -0.01 0.03 0.00 -0.06 -0.06 0.00 0.01 -0.07 5 6 -0.06 -0.07 -0.02 0.12 0.16 0.05 -0.01 -0.02 0.09 6 6 0.06 0.04 -0.01 -0.12 -0.09 0.04 -0.00 0.01 -0.07 7 1 0.03 0.01 0.01 -0.03 0.02 -0.04 -0.15 -0.18 0.09 8 1 0.11 0.08 0.02 -0.27 -0.19 -0.03 0.24 0.20 0.08 9 1 0.06 0.04 0.02 -0.09 -0.06 -0.06 -0.05 -0.04 0.14 10 1 -0.07 -0.08 -0.03 0.17 0.15 0.05 -0.01 0.29 0.28 11 1 -0.08 -0.09 -0.01 0.17 0.25 0.22 0.03 0.02 -0.12 12 1 0.65 -0.02 0.03 0.03 -0.28 -0.17 0.02 0.32 0.09 13 1 -0.65 0.02 0.03 0.03 -0.28 0.17 -0.02 -0.32 0.09 14 1 0.08 0.09 -0.01 0.17 0.25 -0.22 -0.03 -0.02 -0.12 15 1 0.07 0.08 -0.03 0.17 0.15 -0.05 0.01 -0.29 0.28 16 1 -0.03 -0.01 0.01 -0.03 0.02 0.04 0.15 0.18 0.09 17 1 -0.11 -0.08 0.02 -0.27 -0.19 0.03 -0.24 -0.20 0.08 18 1 -0.06 -0.04 0.02 -0.09 -0.06 0.06 0.05 0.04 0.14 19 20 21 A B B Frequencies -- 1090.6647 1095.5211 1180.6887 Red. masses -- 1.7056 1.6052 2.1119 Frc consts -- 1.1954 1.1351 1.7346 IR Inten -- 0.4762 7.3175 0.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 -0.07 0.05 -0.05 -0.02 0.03 0.07 2 6 0.12 -0.02 0.01 0.11 -0.04 0.04 0.02 -0.06 -0.13 3 6 -0.08 -0.01 0.00 -0.06 0.02 -0.01 -0.00 0.02 0.15 4 6 0.08 0.01 0.00 -0.06 0.02 0.01 -0.00 0.02 -0.15 5 6 -0.12 0.02 0.01 0.11 -0.04 -0.04 0.02 -0.06 0.13 6 6 0.08 -0.04 -0.04 -0.07 0.05 0.05 -0.02 0.03 -0.07 7 1 -0.32 -0.09 -0.01 0.32 0.11 0.00 -0.03 -0.16 0.10 8 1 -0.06 0.15 0.07 0.04 -0.16 -0.08 0.27 0.16 0.05 9 1 0.27 0.29 0.09 -0.24 -0.26 -0.10 -0.12 -0.09 0.14 10 1 0.03 -0.13 -0.07 -0.06 0.04 -0.01 -0.15 0.28 0.33 11 1 -0.02 0.18 0.32 -0.00 -0.20 -0.30 0.09 0.03 -0.15 12 1 -0.07 -0.05 -0.03 0.18 0.11 0.06 0.01 -0.06 -0.18 13 1 0.07 0.05 -0.03 0.18 0.11 -0.06 0.01 -0.06 0.18 14 1 0.02 -0.18 0.32 -0.00 -0.20 0.30 0.09 0.03 0.15 15 1 -0.03 0.13 -0.07 -0.06 0.04 0.01 -0.15 0.28 -0.33 16 1 0.32 0.09 -0.01 0.32 0.11 -0.00 -0.03 -0.16 -0.10 17 1 0.06 -0.15 0.07 0.04 -0.16 0.08 0.27 0.16 -0.05 18 1 -0.27 -0.29 0.09 -0.24 -0.26 0.10 -0.12 -0.09 -0.14 22 23 24 A B A Frequencies -- 1279.5736 1290.3560 1305.8635 Red. masses -- 1.2114 1.1699 1.1511 Frc consts -- 1.1686 1.1477 1.1565 IR Inten -- 0.1543 0.3219 0.0566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 0.03 -0.05 -0.04 0.02 -0.03 -0.01 2 6 0.02 -0.04 -0.05 -0.02 0.01 0.01 -0.00 0.02 -0.04 3 6 0.01 -0.01 0.01 -0.01 0.01 0.04 -0.01 -0.05 0.03 4 6 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.01 0.05 0.03 5 6 -0.02 0.04 -0.05 -0.02 0.01 -0.01 0.00 -0.02 -0.04 6 6 0.03 -0.04 0.04 0.03 -0.05 0.04 -0.02 0.03 -0.01 7 1 -0.04 0.09 -0.08 -0.04 0.07 -0.07 0.04 -0.01 0.02 8 1 -0.18 -0.06 0.01 -0.16 -0.04 0.02 0.08 -0.01 -0.03 9 1 0.14 0.11 -0.08 0.15 0.12 -0.05 -0.09 -0.08 -0.02 10 1 0.24 0.15 0.03 0.24 0.34 0.20 -0.13 -0.25 -0.19 11 1 -0.21 -0.25 -0.11 -0.25 -0.33 -0.15 0.17 0.24 0.14 12 1 0.01 0.40 0.20 0.03 0.09 -0.01 -0.02 0.44 0.24 13 1 -0.01 -0.40 0.20 0.03 0.09 0.01 0.02 -0.44 0.24 14 1 0.21 0.25 -0.11 -0.25 -0.33 0.15 -0.17 -0.24 0.14 15 1 -0.24 -0.15 0.03 0.24 0.34 -0.20 0.13 0.25 -0.19 16 1 0.04 -0.09 -0.08 -0.04 0.07 0.07 -0.04 0.01 0.02 17 1 0.18 0.06 0.01 -0.16 -0.04 -0.02 -0.08 0.01 -0.03 18 1 -0.14 -0.11 -0.08 0.15 0.12 0.05 0.09 0.08 -0.02 25 26 27 B A B Frequencies -- 1333.5042 1349.7293 1407.6163 Red. masses -- 1.3655 1.3694 1.2300 Frc consts -- 1.4306 1.4699 1.4359 IR Inten -- 10.7149 0.2512 3.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 0.01 -0.02 0.04 -0.07 -0.06 0.01 2 6 -0.05 -0.08 0.07 0.06 0.08 -0.06 0.01 0.02 -0.00 3 6 0.02 -0.01 0.02 -0.02 0.02 -0.00 -0.00 -0.02 0.02 4 6 0.02 -0.01 -0.02 0.02 -0.02 -0.00 -0.00 -0.02 -0.02 5 6 -0.05 -0.08 -0.07 -0.06 -0.08 -0.06 0.01 0.02 0.00 6 6 -0.02 0.02 0.04 -0.01 0.02 0.04 -0.07 -0.06 -0.01 7 1 0.11 0.08 -0.01 0.10 0.09 -0.01 0.34 0.14 -0.13 8 1 0.03 -0.09 -0.03 -0.01 -0.10 -0.04 0.32 0.18 0.16 9 1 -0.03 -0.03 -0.10 -0.02 -0.03 -0.10 0.19 0.34 0.01 10 1 0.23 0.28 0.17 0.31 0.34 0.21 -0.05 -0.05 -0.04 11 1 0.24 0.35 0.21 0.23 0.33 0.14 -0.01 -0.01 0.01 12 1 -0.04 0.21 0.09 0.02 -0.04 -0.00 -0.00 0.14 0.07 13 1 -0.04 0.21 -0.09 -0.02 0.04 -0.00 -0.00 0.14 -0.07 14 1 0.24 0.35 -0.21 -0.23 -0.33 0.14 -0.01 -0.01 -0.01 15 1 0.23 0.28 -0.17 -0.31 -0.34 0.21 -0.05 -0.05 0.04 16 1 0.11 0.08 0.01 -0.10 -0.09 -0.01 0.34 0.14 0.13 17 1 0.03 -0.09 0.03 0.01 0.10 -0.04 0.32 0.18 -0.16 18 1 -0.03 -0.03 0.10 0.02 0.03 -0.10 0.19 0.34 -0.01 28 29 30 A B B Frequencies -- 1409.5784 1446.2382 1482.6981 Red. masses -- 1.2143 1.3962 1.0766 Frc consts -- 1.4215 1.7206 1.3945 IR Inten -- 0.2618 4.6529 1.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.00 0.02 0.01 0.01 -0.00 0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.02 0.05 -0.02 0.03 -0.01 0.04 3 6 0.00 0.01 0.00 0.00 -0.08 0.09 0.01 0.01 -0.01 4 6 -0.00 -0.01 0.00 0.00 -0.08 -0.09 0.01 0.01 0.01 5 6 0.00 0.00 -0.00 0.02 0.05 0.02 0.03 -0.01 -0.04 6 6 -0.08 -0.06 -0.00 0.02 0.01 -0.01 -0.00 0.01 0.01 7 1 0.36 0.14 -0.13 -0.12 -0.02 0.01 -0.07 -0.05 0.05 8 1 0.33 0.17 0.16 -0.12 0.03 -0.01 0.14 -0.11 -0.06 9 1 0.20 0.35 -0.00 -0.08 -0.13 0.05 0.05 0.05 -0.15 10 1 -0.02 -0.00 -0.01 -0.15 -0.11 -0.08 -0.40 0.21 0.08 11 1 0.01 0.00 0.02 -0.05 -0.04 0.10 -0.12 -0.17 0.41 12 1 -0.01 0.01 0.01 -0.01 0.56 0.24 -0.01 -0.05 -0.02 13 1 0.01 -0.01 0.01 -0.01 0.56 -0.24 -0.01 -0.05 0.02 14 1 -0.01 -0.00 0.02 -0.05 -0.04 -0.10 -0.12 -0.17 -0.41 15 1 0.02 0.00 -0.01 -0.15 -0.11 0.08 -0.40 0.21 -0.08 16 1 -0.36 -0.14 -0.13 -0.12 -0.02 -0.01 -0.07 -0.05 -0.05 17 1 -0.33 -0.17 0.16 -0.12 0.03 0.01 0.14 -0.11 0.06 18 1 -0.20 -0.35 -0.00 -0.08 -0.13 -0.05 0.05 0.05 0.15 31 32 33 A A B Frequencies -- 1490.7573 1497.6252 1497.8195 Red. masses -- 1.0560 1.0393 1.0412 Frc consts -- 1.3827 1.3734 1.3762 IR Inten -- 0.0278 3.4897 9.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 0.03 0.02 0.02 -0.02 -0.02 2 6 -0.03 0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 3 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 4 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 5 6 0.03 -0.00 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.00 0.01 0.02 0.02 -0.03 0.02 0.02 -0.02 0.02 7 1 -0.17 -0.04 0.04 -0.21 0.34 -0.30 -0.24 0.33 -0.29 8 1 0.21 -0.15 -0.07 0.02 0.31 0.22 0.08 0.28 0.20 9 1 0.05 0.04 -0.29 -0.12 -0.24 -0.18 -0.10 -0.23 -0.25 10 1 -0.32 0.20 0.09 -0.04 -0.01 0.00 -0.04 -0.00 0.01 11 1 -0.11 -0.15 0.34 0.03 0.02 0.01 0.02 0.01 0.02 12 1 -0.01 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.04 -0.02 13 1 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 14 1 0.11 0.15 0.34 -0.03 -0.02 0.01 0.02 0.01 -0.02 15 1 0.32 -0.20 0.09 0.04 0.01 0.00 -0.04 -0.00 -0.01 16 1 0.17 0.04 0.04 0.21 -0.34 -0.30 -0.24 0.33 0.29 17 1 -0.21 0.15 -0.07 -0.02 -0.31 0.22 0.08 0.28 -0.20 18 1 -0.05 -0.04 -0.29 0.12 0.24 -0.18 -0.10 -0.23 0.25 34 35 36 B A A Frequencies -- 1505.5854 1508.7603 1712.0421 Red. masses -- 1.0764 1.0819 6.4327 Frc consts -- 1.4376 1.4511 11.1090 IR Inten -- 3.5426 11.1155 2.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.00 -0.01 0.00 2 6 0.01 -0.02 0.03 -0.02 0.01 -0.04 0.00 -0.07 0.02 3 6 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.49 -0.06 4 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.49 -0.06 5 6 0.01 -0.02 -0.03 0.02 -0.01 -0.04 -0.00 0.07 0.02 6 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 7 1 0.24 0.09 -0.09 0.22 0.04 -0.04 -0.03 -0.01 0.02 8 1 -0.33 0.24 0.11 -0.30 0.16 0.07 -0.00 -0.02 -0.02 9 1 -0.09 -0.09 0.41 -0.07 -0.06 0.37 -0.02 -0.03 -0.02 10 1 -0.12 0.12 0.04 -0.22 0.19 0.07 -0.02 -0.19 -0.13 11 1 -0.01 -0.03 0.17 -0.05 -0.08 0.29 0.04 0.11 0.11 12 1 -0.00 -0.06 -0.02 -0.01 0.02 0.02 0.00 0.21 0.35 13 1 -0.00 -0.06 0.02 0.01 -0.02 0.02 -0.00 -0.21 0.35 14 1 -0.01 -0.03 -0.17 0.05 0.08 0.29 -0.04 -0.11 0.11 15 1 -0.12 0.12 -0.04 0.22 -0.19 0.07 0.02 0.19 -0.13 16 1 0.24 0.09 0.09 -0.22 -0.04 -0.04 0.03 0.01 0.02 17 1 -0.33 0.24 -0.11 0.30 -0.16 0.07 0.00 0.02 -0.02 18 1 -0.09 -0.09 -0.41 0.07 0.06 0.37 0.02 0.03 -0.02 37 38 39 B A B Frequencies -- 3000.6788 3001.5260 3021.1234 Red. masses -- 1.0696 1.0715 1.0344 Frc consts -- 5.6745 5.6875 5.5624 IR Inten -- 44.2156 4.6193 75.5118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.02 0.00 2 6 -0.05 0.02 -0.01 0.05 -0.03 0.01 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.05 0.02 0.01 -0.05 0.03 0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.02 -0.00 7 1 -0.00 0.02 0.03 -0.00 0.03 0.04 0.03 -0.25 -0.31 8 1 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.23 0.37 9 1 -0.06 0.04 -0.01 -0.05 0.03 -0.01 -0.31 0.21 -0.03 10 1 -0.00 0.09 -0.15 -0.00 0.08 -0.12 0.00 0.00 -0.00 11 1 0.55 -0.39 0.03 0.56 -0.40 0.03 -0.01 0.01 -0.00 12 1 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.00 0.01 -0.01 13 1 0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.01 14 1 0.55 -0.39 -0.03 -0.56 0.40 0.03 -0.01 0.01 0.00 15 1 -0.00 0.09 0.15 0.00 -0.08 -0.12 0.00 0.00 0.00 16 1 -0.00 0.02 -0.03 0.00 -0.03 0.04 0.03 -0.25 0.31 17 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.02 -0.23 -0.37 18 1 -0.06 0.04 0.01 0.05 -0.03 -0.01 -0.31 0.21 0.03 40 41 42 A B A Frequencies -- 3021.5706 3054.7087 3065.6735 Red. masses -- 1.0344 1.0914 1.0914 Frc consts -- 5.5641 6.0001 6.0434 IR Inten -- 0.3079 5.3466 0.0853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 2 6 0.00 0.00 0.00 -0.01 0.03 0.04 0.00 -0.03 -0.04 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.00 0.03 -0.04 6 6 0.03 0.02 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.04 7 1 0.02 -0.25 -0.31 0.01 -0.07 -0.07 0.01 -0.13 -0.14 8 1 -0.02 -0.23 0.37 0.01 0.11 -0.18 0.02 0.18 -0.28 9 1 -0.32 0.21 -0.04 -0.12 0.08 -0.01 -0.17 0.11 -0.01 10 1 0.00 0.01 -0.01 -0.03 -0.32 0.53 -0.02 -0.28 0.47 11 1 0.00 0.00 0.00 0.11 -0.07 -0.00 0.07 -0.05 -0.00 12 1 0.00 0.01 -0.01 0.00 0.05 -0.11 -0.00 0.03 -0.06 13 1 -0.00 -0.01 -0.01 0.00 0.05 0.11 0.00 -0.03 -0.06 14 1 -0.00 -0.00 0.00 0.11 -0.07 0.00 -0.07 0.05 -0.00 15 1 -0.00 -0.01 -0.01 -0.03 -0.32 -0.53 0.02 0.28 0.47 16 1 -0.02 0.25 -0.31 0.01 -0.07 0.07 -0.01 0.13 -0.14 17 1 0.02 0.23 0.37 0.01 0.11 0.18 -0.02 -0.18 -0.28 18 1 0.32 -0.21 -0.04 -0.12 0.08 0.01 0.17 -0.11 -0.01 43 44 45 B A B Frequencies -- 3082.3638 3085.4816 3087.5454 Red. masses -- 1.1002 1.0996 1.1021 Frc consts -- 6.1588 6.1675 6.1899 IR Inten -- 0.6308 58.5631 63.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 -0.02 0.03 -0.05 -0.04 0.05 -0.01 2 6 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.01 3 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 5 6 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.01 6 6 -0.00 -0.00 -0.06 0.02 -0.03 -0.05 -0.04 0.05 0.01 7 1 -0.02 0.30 0.34 -0.02 0.35 0.41 0.01 -0.21 -0.27 8 1 -0.03 -0.25 0.39 -0.01 -0.15 0.21 -0.02 -0.08 0.15 9 1 0.05 -0.03 -0.01 -0.23 0.15 -0.04 0.47 -0.30 0.05 10 1 -0.01 -0.11 0.17 -0.01 -0.13 0.21 -0.01 -0.04 0.07 11 1 0.03 -0.02 -0.00 -0.01 0.01 -0.00 0.08 -0.05 0.00 12 1 0.00 0.07 -0.14 0.00 0.03 -0.05 -0.00 0.06 -0.12 13 1 0.00 0.07 0.14 -0.00 -0.03 -0.05 -0.00 0.06 0.12 14 1 0.03 -0.02 0.00 0.01 -0.01 -0.00 0.08 -0.05 -0.00 15 1 -0.01 -0.11 -0.17 0.01 0.13 0.21 -0.01 -0.04 -0.07 16 1 -0.02 0.30 -0.34 0.02 -0.35 0.41 0.01 -0.21 0.27 17 1 -0.03 -0.25 -0.39 0.01 0.15 0.21 -0.02 -0.08 -0.15 18 1 0.05 -0.03 0.01 0.23 -0.15 -0.04 0.47 -0.30 -0.05 46 47 48 A B A Frequencies -- 3089.3608 3099.1650 3121.7195 Red. masses -- 1.1005 1.0847 1.0931 Frc consts -- 6.1886 6.1385 6.2763 IR Inten -- 20.7431 21.5137 51.1917 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 2 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.01 -0.00 0.03 0.05 0.00 -0.03 -0.05 4 6 -0.00 -0.00 0.01 -0.00 0.03 -0.05 -0.00 0.03 -0.05 5 6 -0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 6 6 -0.03 0.04 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 1 -0.00 -0.04 -0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 8 1 -0.03 -0.18 0.30 -0.01 -0.06 0.10 -0.00 -0.03 0.04 9 1 0.40 -0.26 0.04 0.07 -0.05 0.01 0.02 -0.01 0.00 10 1 -0.02 -0.18 0.29 -0.01 -0.09 0.15 -0.00 -0.06 0.10 11 1 0.10 -0.06 0.00 0.05 -0.04 -0.00 0.04 -0.03 -0.00 12 1 0.00 0.05 -0.09 -0.00 -0.30 0.59 -0.00 -0.32 0.62 13 1 -0.00 -0.05 -0.09 -0.00 -0.30 -0.59 0.00 0.32 0.62 14 1 -0.10 0.06 0.00 0.05 -0.04 0.00 -0.04 0.03 -0.00 15 1 0.02 0.18 0.29 -0.01 -0.09 -0.15 0.00 0.06 0.10 16 1 0.00 0.04 -0.07 -0.00 0.01 -0.01 0.00 -0.00 0.00 17 1 0.03 0.18 0.30 -0.01 -0.06 -0.10 0.00 0.03 0.04 18 1 -0.40 0.26 0.04 0.07 -0.05 -0.01 -0.02 0.01 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 203.712017 1213.909040 1272.928599 X 0.336568 0.000000 0.941659 Y 0.941659 -0.000000 -0.336568 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.42518 0.07135 0.06804 Rotational constants (GHZ): 8.85928 1.48672 1.41779 Zero-point vibrational energy 432578.7 (Joules/Mol) 103.38880 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.48 79.28 284.89 294.02 336.01 (Kelvin) 434.90 518.89 739.99 819.98 1081.60 1127.16 1170.88 1212.45 1307.53 1438.88 1464.76 1475.30 1548.51 1569.22 1576.21 1698.75 1841.02 1856.53 1878.85 1918.62 1941.96 2025.25 2028.07 2080.81 2133.27 2144.87 2154.75 2155.03 2166.20 2170.77 2463.25 4317.31 4318.53 4346.72 4347.37 4395.04 4410.82 4434.83 4439.32 4442.29 4444.90 4459.01 4491.46 Zero-point correction= 0.164761 (Hartree/Particle) Thermal correction to Energy= 0.172721 Thermal correction to Enthalpy= 0.173665 Thermal correction to Gibbs Free Energy= 0.132757 Sum of electronic and zero-point Energies= -235.761346 Sum of electronic and thermal Energies= -235.753386 Sum of electronic and thermal Enthalpies= -235.752442 Sum of electronic and thermal Free Energies= -235.793350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.384 27.707 86.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 25.868 Vibrational 106.607 21.746 21.029 Vibration 1 0.595 1.978 4.915 Vibration 2 0.596 1.976 4.625 Vibration 3 0.637 1.843 2.152 Vibration 4 0.640 1.834 2.094 Vibration 5 0.654 1.790 1.852 Vibration 6 0.694 1.669 1.404 Vibration 7 0.735 1.553 1.119 Vibration 8 0.869 1.218 0.623 Vibration 9 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.863172D-61 -61.063903 -140.604832 Total V=0 0.525557D+15 14.720620 33.895480 Vib (Bot) 0.283581D-73 -73.547322 -169.348968 Vib (Bot) 1 0.434399D+01 0.637889 1.468793 Vib (Bot) 2 0.374960D+01 0.573985 1.321649 Vib (Bot) 3 0.100776D+01 0.003358 0.007731 Vib (Bot) 4 0.974110D+00 -0.011392 -0.026231 Vib (Bot) 5 0.842042D+00 -0.074666 -0.171925 Vib (Bot) 6 0.628360D+00 -0.201791 -0.464641 Vib (Bot) 7 0.508008D+00 -0.294129 -0.677258 Vib (Bot) 8 0.315472D+00 -0.501040 -1.153686 Vib (Bot) 9 0.270071D+00 -0.568521 -1.309069 Vib (V=0) 0.172663D+03 2.237200 5.151344 Vib (V=0) 1 0.487267D+01 0.687767 1.583642 Vib (V=0) 2 0.428279D+01 0.631727 1.454604 Vib (V=0) 3 0.162498D+01 0.210848 0.485496 Vib (V=0) 4 0.159494D+01 0.202744 0.466835 Vib (V=0) 5 0.147930D+01 0.170057 0.391571 Vib (V=0) 6 0.130302D+01 0.114950 0.264683 Vib (V=0) 7 0.121279D+01 0.083786 0.192925 Vib (V=0) 8 0.109120D+01 0.037906 0.087282 Vib (V=0) 9 0.106828D+01 0.028684 0.066047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.100420D+06 5.001819 11.517114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000799 0.000007341 0.000007656 2 6 0.000000325 -0.000008817 -0.000009601 3 6 -0.000000374 -0.000000085 0.000004345 4 6 -0.000002098 -0.000000025 -0.000003824 5 6 0.000003416 0.000008982 0.000008813 6 6 -0.000001733 -0.000007383 -0.000007459 7 1 -0.000000748 0.000001377 -0.000001091 8 1 0.000000587 0.000000369 -0.000000527 9 1 0.000000095 -0.000000356 0.000001092 10 1 -0.000001349 -0.000001263 -0.000001148 11 1 0.000000430 -0.000000541 -0.000000843 12 1 0.000000359 0.000002103 0.000000732 13 1 0.000000210 -0.000002078 -0.000000852 14 1 0.000000686 0.000000591 0.000000608 15 1 -0.000000874 0.000001165 0.000001617 16 1 -0.000000126 -0.000001416 0.000001275 17 1 0.000000779 -0.000000309 0.000000240 18 1 -0.000000384 0.000000343 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009601 RMS 0.000003437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009976 RMS 0.000001981 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 --- 0.00124 0.00149 0.00243 0.00244 0.01530 Eigenvalues --- 0.02070 0.02778 0.03905 0.04110 0.04325 Eigenvalues --- 0.04379 0.04550 0.04559 0.04574 0.04607 Eigenvalues --- 0.07627 0.07733 0.10219 0.10811 0.12011 Eigenvalues --- 0.12029 0.12651 0.12656 0.13588 0.13613 Eigenvalues --- 0.15413 0.16088 0.16588 0.19636 0.19783 Eigenvalues --- 0.22934 0.27777 0.27857 0.30036 0.30309 Eigenvalues --- 0.32284 0.32639 0.32974 0.32978 0.33114 Eigenvalues --- 0.33137 0.33570 0.33987 0.34131 0.34140 Eigenvalues --- 0.34357 0.34600 0.61583 Angle between quadratic step and forces= 75.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 -0.00001 0.00000 -0.00005 -0.00005 2.90307 R2 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R3 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R4 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R5 2.83956 -0.00000 0.00000 -0.00000 -0.00000 2.83956 R6 2.07279 0.00000 0.00000 0.00001 0.00001 2.07279 R7 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R8 2.51967 -0.00001 0.00000 -0.00001 -0.00001 2.51967 R9 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R10 2.83956 -0.00000 0.00000 -0.00000 -0.00000 2.83956 R11 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R12 2.90312 -0.00001 0.00000 -0.00005 -0.00005 2.90307 R13 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R14 2.07279 0.00000 0.00000 0.00001 0.00001 2.07279 R15 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R16 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R17 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 A1 1.93852 -0.00000 0.00000 0.00000 0.00000 1.93852 A2 1.93920 -0.00000 0.00000 0.00000 0.00000 1.93921 A3 1.93682 0.00000 0.00000 0.00002 0.00002 1.93684 A4 1.88109 0.00000 0.00000 0.00001 0.00001 1.88110 A5 1.88750 -0.00000 0.00000 -0.00002 -0.00002 1.88748 A6 1.87829 -0.00000 0.00000 -0.00001 -0.00001 1.87828 A7 1.96391 0.00000 0.00000 0.00003 0.00003 1.96395 A8 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A9 1.91221 0.00000 0.00000 0.00002 0.00002 1.91223 A10 1.89676 -0.00000 0.00000 -0.00003 -0.00003 1.89673 A11 1.93728 -0.00000 0.00000 -0.00001 -0.00001 1.93727 A12 1.85460 -0.00000 0.00000 -0.00002 -0.00002 1.85458 A13 2.23919 -0.00000 0.00000 -0.00000 -0.00000 2.23919 A14 1.99891 0.00000 0.00000 0.00000 0.00000 1.99892 A15 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 A16 2.23919 -0.00000 0.00000 -0.00000 -0.00000 2.23919 A17 2.04499 0.00000 0.00000 0.00000 0.00000 2.04499 A18 1.99891 0.00000 0.00000 0.00000 0.00000 1.99892 A19 1.96391 0.00000 0.00000 0.00003 0.00003 1.96395 A20 1.93728 -0.00000 0.00000 -0.00001 -0.00001 1.93727 A21 1.89676 -0.00000 0.00000 -0.00003 -0.00003 1.89673 A22 1.91221 0.00000 0.00000 0.00002 0.00002 1.91223 A23 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A24 1.85460 -0.00000 0.00000 -0.00002 -0.00002 1.85458 A25 1.93852 -0.00000 0.00000 0.00000 0.00000 1.93852 A26 1.93920 -0.00000 0.00000 0.00000 0.00000 1.93921 A27 1.93682 0.00000 0.00000 0.00002 0.00002 1.93684 A28 1.88109 0.00000 0.00000 0.00001 0.00001 1.88110 A29 1.88750 -0.00000 0.00000 -0.00002 -0.00002 1.88748 A30 1.87829 -0.00000 0.00000 -0.00001 -0.00001 1.87828 D1 -3.09021 -0.00000 0.00000 -0.00007 -0.00007 -3.09028 D2 -0.98972 -0.00000 0.00000 -0.00008 -0.00008 -0.98981 D3 1.02895 -0.00000 0.00000 -0.00010 -0.00010 1.02886 D4 -0.99642 0.00000 0.00000 -0.00005 -0.00005 -0.99648 D5 1.10406 0.00000 0.00000 -0.00007 -0.00007 1.10399 D6 3.12274 -0.00000 0.00000 -0.00008 -0.00008 3.12266 D7 1.09270 0.00000 0.00000 -0.00005 -0.00005 1.09264 D8 -3.09000 -0.00000 0.00000 -0.00007 -0.00007 -3.09007 D9 -1.07133 -0.00000 0.00000 -0.00008 -0.00008 -1.07141 D10 -2.07883 -0.00000 0.00000 -0.00018 -0.00018 -2.07901 D11 1.04759 -0.00000 0.00000 -0.00016 -0.00016 1.04744 D12 2.10470 -0.00000 0.00000 -0.00017 -0.00017 2.10453 D13 -1.05206 -0.00000 0.00000 -0.00016 -0.00016 -1.05222 D14 0.07124 0.00000 0.00000 -0.00013 -0.00013 0.07111 D15 -3.08552 0.00000 0.00000 -0.00011 -0.00011 -3.08563 D16 -0.02035 0.00000 0.00000 0.00010 0.00010 -0.02026 D17 3.13675 0.00000 0.00000 0.00008 0.00008 3.13683 D18 3.13675 0.00000 0.00000 0.00008 0.00008 3.13683 D19 0.01067 0.00000 0.00000 0.00006 0.00006 0.01072 D20 -2.07883 -0.00000 0.00000 -0.00018 -0.00018 -2.07901 D21 0.07124 0.00000 0.00000 -0.00013 -0.00013 0.07111 D22 2.10470 -0.00000 0.00000 -0.00017 -0.00017 2.10453 D23 1.04759 -0.00000 0.00000 -0.00016 -0.00016 1.04744 D24 -3.08552 0.00000 0.00000 -0.00011 -0.00011 -3.08563 D25 -1.05206 -0.00000 0.00000 -0.00016 -0.00016 -1.05222 D26 -3.09021 -0.00000 0.00000 -0.00007 -0.00007 -3.09028 D27 -0.99642 0.00000 0.00000 -0.00005 -0.00005 -0.99648 D28 1.09270 0.00000 0.00000 -0.00005 -0.00005 1.09264 D29 1.02895 -0.00000 0.00000 -0.00010 -0.00010 1.02886 D30 3.12274 -0.00000 0.00000 -0.00008 -0.00008 3.12266 D31 -1.07133 -0.00000 0.00000 -0.00008 -0.00008 -1.07141 D32 -0.98972 -0.00000 0.00000 -0.00008 -0.00008 -0.98981 D33 1.10406 0.00000 0.00000 -0.00007 -0.00007 1.10399 D34 -3.09000 -0.00000 0.00000 -0.00007 -0.00007 -3.09007 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.472477D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5026 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5026 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5363 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0969 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0692 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1082 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9716 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.7788 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1457 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6183 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.5933 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5615 -DE/DX = 0.0 ! ! A10 A(3,2,14) 108.6764 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.9977 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.2605 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.2961 -DE/DX = 0.0 ! ! A14 A(2,3,13) 114.5294 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.1693 -DE/DX = 0.0 ! ! A16 A(3,4,5) 128.2961 -DE/DX = 0.0 ! ! A17 A(3,4,12) 117.1693 -DE/DX = 0.0 ! ! A18 A(5,4,12) 114.5294 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.524 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.9977 -DE/DX = 0.0 ! ! A21 A(4,5,11) 108.6764 -DE/DX = 0.0 ! ! A22 A(6,5,10) 109.5615 -DE/DX = 0.0 ! ! A23 A(6,5,11) 108.5933 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.2605 -DE/DX = 0.0 ! ! A25 A(5,6,7) 111.0692 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.1082 -DE/DX = 0.0 ! ! A27 A(5,6,9) 110.9716 -DE/DX = 0.0 ! ! A28 A(7,6,8) 107.7788 -DE/DX = 0.0 ! ! A29 A(7,6,9) 108.1457 -DE/DX = 0.0 ! ! A30 A(8,6,9) 107.6183 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -177.0559 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -56.7068 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 58.9548 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -57.0908 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 63.2582 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 178.9198 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.6069 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -177.044 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -61.3824 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -119.1084 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 60.0226 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) 120.5905 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) -60.2786 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 4.0819 -DE/DX = 0.0 ! ! D15 D(15,2,3,13) -176.7871 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -1.1662 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) 179.7225 -DE/DX = 0.0 ! ! D18 D(13,3,4,5) 179.7225 -DE/DX = 0.0 ! ! D19 D(13,3,4,12) 0.6111 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.1084 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) 4.0819 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 120.5905 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 60.0226 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -176.7871 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) -60.2786 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -177.0559 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) -57.0908 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 62.6069 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 58.9548 -DE/DX = 0.0 ! ! D30 D(10,5,6,8) 178.9198 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -61.3824 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -56.7068 -DE/DX = 0.0 ! ! D33 D(11,5,6,8) 63.2582 -DE/DX = 0.0 ! ! D34 D(11,5,6,9) -177.044 -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 0.122268D+00 0.310775D+00 0.103664D+01 x -0.119530D+00 -0.303815D+00 -0.101342D+01 y -0.529226D-02 -0.134516D-01 -0.448697D-01 z 0.251819D-01 0.640059D-01 0.213501D+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 0.769912D+02 0.114089D+02 0.126941D+02 aniso 0.344170D+02 0.510008D+01 0.567460D+01 xx 0.690285D+02 0.102290D+02 0.113813D+02 yx -0.139895D+01 -0.207304D+00 -0.230656D+00 yy 0.650980D+02 0.964653D+01 0.107332D+02 zx 0.647855D+01 0.960023D+00 0.106817D+01 zy -0.716656D+01 -0.106197D+01 -0.118161D+01 zz 0.968472D+02 0.143513D+02 0.159679D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.44771533 -0.18621821 0.35159290 6 2.96533758 1.25878350 0.31109551 6 4.58240450 0.56429195 -1.91732869 6 6.88458552 -0.45977685 -1.91732869 6 8.50165243 -1.15426840 0.31109551 6 11.01927468 0.29073331 0.35159290 1 12.19954195 -0.31856582 1.93259536 1 12.08569909 -0.02375769 -1.38960849 1 10.70215018 2.32257815 0.53170983 1 7.49422311 -0.83646163 2.08318036 1 8.90667850 -3.18548007 0.22994172 1 7.74698069 -0.83270740 -3.74783419 1 3.72000933 0.93722250 -3.74783419 1 2.56031151 3.28999517 0.22994172 1 3.97276691 0.94097673 2.08318036 1 -0.73255193 0.42308091 1.93259536 1 -0.61870907 0.12827279 -1.38960849 1 0.76483984 -2.21806305 0.53170983 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122268D+00 0.310775D+00 0.103664D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122268D+00 0.310775D+00 0.103664D+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 0.769912D+02 0.114089D+02 0.126941D+02 aniso 0.344170D+02 0.510008D+01 0.567460D+01 xx 0.987507D+02 0.146333D+02 0.162818D+02 yx -0.612506D+01 -0.907640D+00 -0.100989D+01 yy 0.646213D+02 0.957588D+01 0.106546D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.676017D+02 0.100175D+02 0.111460D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H12\ESSELMAN\18-Jun-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H12 Z-3-hexene C2\\0,1\C,-0.129267139,-0.1147556133,0.26 56683182\C,0.141310472,0.6028993969,1.5967825563\C,1.4845950118,0.2569 777188,2.1745561645\C,1.7564100116,-0.3268406258,3.3420770587\C,0.7940 529749,-0.7748459069,4.405589027\C,1.0227299164,-0.0590460729,5.745530 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IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 14 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:31:27 2026.