Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273131/Gau-80868.inp" -scrdir="/scratch/webmo-1704971/273131/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 80869. 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 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C9H10 trans beta-methylstyrene Cs --------------------------------- 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 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50697 B2 1.33517 B3 1.46897 B4 1.40138 B5 1.38999 B6 1.38971 B7 1.39389 B8 1.40329 B9 1.08308 B10 1.0839 B11 1.08338 B12 1.08376 B13 1.08473 B14 1.08911 B15 1.08589 B16 1.09058 B17 1.09381 B18 1.09381 A1 124.19813 A2 127.76328 A3 118.821 A4 121.40025 A5 120.09518 A6 119.31116 A7 117.68597 A8 119.96079 A9 119.58831 A10 120.40362 A11 120.14638 A12 119.58123 A13 114.39591 A14 116.38705 A15 111.35434 A16 111.56802 A17 111.56802 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 0. D15 120.05018 D16 -120.05018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 estimate D2E/DX2 ! ! R2 R(1,17) 1.0906 estimate D2E/DX2 ! ! R3 R(1,18) 1.0938 estimate D2E/DX2 ! ! R4 R(1,19) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.3352 estimate D2E/DX2 ! ! R6 R(2,16) 1.0859 estimate D2E/DX2 ! ! R7 R(3,4) 1.469 estimate D2E/DX2 ! ! R8 R(3,15) 1.0891 estimate D2E/DX2 ! ! R9 R(4,5) 1.4014 estimate D2E/DX2 ! ! R10 R(4,9) 1.4033 estimate D2E/DX2 ! ! R11 R(5,6) 1.39 estimate D2E/DX2 ! ! R12 R(5,14) 1.0847 estimate D2E/DX2 ! ! R13 R(6,7) 1.3897 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,8) 1.3939 estimate D2E/DX2 ! ! R16 R(7,12) 1.0834 estimate D2E/DX2 ! ! R17 R(8,9) 1.3866 estimate D2E/DX2 ! ! R18 R(8,11) 1.0839 estimate D2E/DX2 ! ! R19 R(9,10) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.3543 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.568 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.568 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.4496 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.4496 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.2167 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.1981 estimate D2E/DX2 ! ! A8 A(1,2,16) 116.3871 estimate D2E/DX2 ! ! A9 A(3,2,16) 119.4148 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.7633 estimate D2E/DX2 ! ! A11 A(2,3,15) 117.8408 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.3959 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.821 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.493 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.686 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.4003 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.0185 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.5812 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0952 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.7584 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1464 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.3112 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.4036 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.2852 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.5051 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.9065 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.5883 estimate D2E/DX2 ! ! A28 A(4,9,8) 121.0023 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9608 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.0369 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 120.0502 estimate D2E/DX2 ! ! D4 D(18,1,2,16) -59.9498 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -120.0502 estimate D2E/DX2 ! ! D6 D(19,1,2,16) 59.9498 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. 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 1.506974 3 6 0 1.104322 0.000000 2.257417 4 6 0 1.195668 0.000000 3.723548 5 6 0 2.463090 0.000000 4.321462 6 6 0 2.611866 0.000000 5.703462 7 6 0 1.490992 0.000000 6.525008 8 6 0 0.222098 0.000000 5.948096 9 6 0 0.075811 0.000000 4.569205 10 1 0 -0.921311 0.000000 4.146342 11 1 0 -0.658739 0.000000 6.579741 12 1 0 1.601150 0.000000 7.602771 13 1 0 3.604880 0.000000 6.137589 14 1 0 3.343696 0.000000 3.688085 15 1 0 2.066298 0.000000 1.746764 16 1 0 -0.972754 0.000000 1.989579 17 1 0 1.015707 0.000000 -0.397118 18 1 0 -0.509382 -0.880494 -0.402090 19 1 0 -0.509382 0.880494 -0.402090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506974 0.000000 3 C 2.513058 1.335175 0.000000 4 C 3.910810 2.518497 1.468974 0.000000 5 C 4.974118 3.740074 2.471140 1.401378 0.000000 6 C 6.273064 4.942910 3.761372 2.434271 1.389985 7 C 6.693189 5.234857 4.285072 2.816983 2.408441 8 C 5.952241 4.446672 3.794658 2.428261 2.769113 9 C 4.569834 3.063170 2.530257 1.403287 2.400100 10 H 4.247466 2.795546 2.769698 2.158785 3.388929 11 H 6.612634 5.115360 4.668069 3.405387 3.853004 12 H 7.769544 6.302574 5.368394 3.900357 3.392629 13 H 7.117946 5.868369 4.616116 3.410556 2.145227 14 H 4.978180 3.992186 2.657368 2.148321 1.084728 15 H 2.705692 2.080165 1.089112 2.160018 2.605094 16 H 2.214650 1.085890 2.094273 2.776455 4.152433 17 H 1.090579 2.158061 2.656014 4.124594 4.935576 18 H 1.093808 2.163160 3.233000 4.550094 5.650027 19 H 1.093808 2.163160 3.233000 4.550094 5.650027 6 7 8 9 10 6 C 0.000000 7 C 1.389711 0.000000 8 C 2.402257 1.393887 0.000000 9 C 2.778150 2.414105 1.386629 0.000000 10 H 3.861084 3.387810 2.133940 1.083081 0.000000 11 H 3.385960 2.150427 1.083904 2.140518 2.447524 12 H 2.151493 1.083378 2.154005 3.395465 4.278985 13 H 1.083763 2.149097 3.388085 3.861885 4.944842 14 H 2.144136 3.388310 3.853833 3.384590 4.289555 15 H 3.994134 4.812754 4.588275 3.453725 3.831943 16 H 5.161631 5.161411 4.134916 2.784593 2.157376 17 H 6.305934 6.938423 6.394650 5.054480 4.939136 18 H 6.913409 7.263708 6.452534 5.082469 4.651149 19 H 6.913409 7.263708 6.452534 5.082469 4.651149 11 12 13 14 15 11 H 0.000000 12 H 2.480663 0.000000 13 H 4.286483 2.482275 0.000000 14 H 4.937728 4.285001 2.463389 0.000000 15 H 5.548288 5.874452 4.652588 2.323892 0.000000 16 H 4.600890 6.175185 6.177436 4.638605 3.048737 17 H 7.174979 8.021282 7.028955 4.701958 2.387461 18 H 7.038717 8.325108 7.776234 5.687795 3.467992 19 H 7.038717 8.325108 7.776234 5.687795 3.467992 16 17 18 19 16 H 0.000000 17 H 3.106493 0.000000 18 H 2.590379 1.761020 0.000000 19 H 2.590379 1.761020 1.760988 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.697301 -1.063856 0.000000 2 6 0 2.190667 -1.031834 0.000000 3 6 0 1.463859 0.088185 0.000000 4 6 0 -0.000000 0.210665 0.000000 5 6 0 -0.570847 1.490506 0.000000 6 6 0 -1.949373 1.668615 0.000000 7 6 0 -2.794552 0.565451 -0.000000 8 6 0 -2.244733 -0.715416 -0.000000 9 6 0 -0.869262 -0.890970 -0.000000 10 1 0 -0.467682 -1.896852 -0.000000 11 1 0 -2.894952 -1.582631 -0.000000 12 1 0 -3.869731 0.698486 -0.000000 13 1 0 -2.362301 2.670629 0.000000 14 1 0 0.081100 2.357454 0.000000 15 1 0 1.994839 1.039093 0.000000 16 1 0 1.687501 -1.994113 -0.000000 17 1 0 4.115912 -0.056816 0.000000 18 1 0 4.088476 -1.581667 0.880494 19 1 0 4.088476 -1.581667 -0.880494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0623505 0.8621494 0.7400586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.1156395979 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.069560057 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18507 -10.17697 -10.17512 -10.17465 -10.17367 Alpha occ. eigenvalues -- -10.17359 -10.17338 -10.17265 -10.16982 -0.86426 Alpha occ. eigenvalues -- -0.80474 -0.75469 -0.75000 -0.68592 -0.61815 Alpha occ. eigenvalues -- -0.60258 -0.55521 -0.52184 -0.47149 -0.46424 Alpha occ. eigenvalues -- -0.44268 -0.42525 -0.41923 -0.41191 -0.38984 Alpha occ. eigenvalues -- -0.37860 -0.36440 -0.34779 -0.34138 -0.30074 Alpha occ. eigenvalues -- -0.25869 -0.22519 Alpha virt. eigenvalues -- -0.04190 -0.01471 0.00416 0.01221 0.01571 Alpha virt. eigenvalues -- 0.03229 0.03574 0.03622 0.05222 0.05256 Alpha virt. eigenvalues -- 0.06079 0.06308 0.06412 0.07844 0.08611 Alpha virt. eigenvalues -- 0.09097 0.09459 0.09610 0.10997 0.12296 Alpha virt. eigenvalues -- 0.13486 0.14273 0.14357 0.14382 0.15095 Alpha virt. eigenvalues -- 0.15865 0.16048 0.16288 0.16725 0.17662 Alpha virt. eigenvalues -- 0.18654 0.19123 0.19623 0.20319 0.20429 Alpha virt. eigenvalues -- 0.20858 0.21142 0.21730 0.21940 0.22695 Alpha virt. eigenvalues -- 0.23323 0.24078 0.24817 0.25418 0.26388 Alpha virt. eigenvalues -- 0.26945 0.27623 0.28771 0.29532 0.30380 Alpha virt. eigenvalues -- 0.31792 0.32162 0.32715 0.33922 0.37079 Alpha virt. eigenvalues -- 0.38738 0.41355 0.43483 0.43981 0.46725 Alpha virt. eigenvalues -- 0.47006 0.48792 0.50421 0.51377 0.52291 Alpha virt. eigenvalues -- 0.52601 0.52814 0.53338 0.53541 0.53670 Alpha virt. eigenvalues -- 0.54173 0.54974 0.56978 0.57550 0.58429 Alpha virt. eigenvalues -- 0.59823 0.60218 0.60446 0.61689 0.63312 Alpha virt. eigenvalues -- 0.64091 0.64492 0.64552 0.65424 0.66878 Alpha virt. eigenvalues -- 0.68119 0.69538 0.70081 0.70448 0.72088 Alpha virt. eigenvalues -- 0.73166 0.74788 0.75952 0.77088 0.78083 Alpha virt. eigenvalues -- 0.78149 0.78915 0.80187 0.80898 0.81995 Alpha virt. eigenvalues -- 0.82926 0.83362 0.83805 0.83927 0.86057 Alpha virt. eigenvalues -- 0.86843 0.87167 0.89614 0.93253 0.95829 Alpha virt. eigenvalues -- 0.97370 0.99268 1.01565 1.05047 1.08062 Alpha virt. eigenvalues -- 1.08931 1.10241 1.12141 1.13987 1.16857 Alpha virt. eigenvalues -- 1.18752 1.20833 1.21199 1.22523 1.22778 Alpha virt. eigenvalues -- 1.26014 1.27066 1.29107 1.32324 1.32766 Alpha virt. eigenvalues -- 1.33339 1.33908 1.34699 1.37196 1.37429 Alpha virt. eigenvalues -- 1.39999 1.46347 1.47012 1.48236 1.50249 Alpha virt. eigenvalues -- 1.51582 1.53970 1.57200 1.58641 1.60442 Alpha virt. eigenvalues -- 1.62028 1.65662 1.67127 1.69805 1.72335 Alpha virt. eigenvalues -- 1.77129 1.78174 1.78295 1.81486 1.87084 Alpha virt. eigenvalues -- 1.90329 1.91142 1.93462 2.00029 2.05191 Alpha virt. eigenvalues -- 2.09571 2.16523 2.17890 2.20952 2.22084 Alpha virt. eigenvalues -- 2.24440 2.28619 2.33527 2.33935 2.34698 Alpha virt. eigenvalues -- 2.35121 2.38398 2.50289 2.54467 2.58081 Alpha virt. eigenvalues -- 2.63338 2.64382 2.64596 2.66218 2.67119 Alpha virt. eigenvalues -- 2.69215 2.73468 2.74921 2.76004 2.77169 Alpha virt. eigenvalues -- 2.78214 2.80269 2.82381 2.82680 2.84238 Alpha virt. eigenvalues -- 2.84436 2.87226 2.91162 2.91277 2.98032 Alpha virt. eigenvalues -- 2.98415 3.06987 3.09371 3.09452 3.09951 Alpha virt. eigenvalues -- 3.13221 3.13826 3.17885 3.18453 3.21204 Alpha virt. eigenvalues -- 3.22602 3.24716 3.28671 3.29172 3.30237 Alpha virt. eigenvalues -- 3.31598 3.32806 3.33104 3.34049 3.34103 Alpha virt. eigenvalues -- 3.36552 3.39405 3.44241 3.45430 3.46649 Alpha virt. eigenvalues -- 3.47935 3.49769 3.51813 3.54485 3.54938 Alpha virt. eigenvalues -- 3.56114 3.57770 3.60010 3.62082 3.62662 Alpha virt. eigenvalues -- 3.63271 3.66000 3.69919 3.70322 3.73237 Alpha virt. eigenvalues -- 3.74005 3.75813 3.76465 3.77433 3.78588 Alpha virt. eigenvalues -- 3.83024 3.85907 3.87654 3.91115 3.93027 Alpha virt. eigenvalues -- 3.95171 3.97556 3.99102 4.06716 4.12082 Alpha virt. eigenvalues -- 4.16279 4.21098 4.24236 4.31388 4.41927 Alpha virt. eigenvalues -- 4.54748 4.58309 4.66313 4.80197 4.82719 Alpha virt. eigenvalues -- 5.10828 5.30318 23.66746 23.83546 23.97887 Alpha virt. eigenvalues -- 24.01370 24.04137 24.07911 24.13897 24.15177 Alpha virt. eigenvalues -- 24.26857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.412448 0.263143 -0.216184 0.064440 -0.018710 -0.021062 2 C 0.263143 5.393926 0.304937 -0.013976 -0.267769 -0.068281 3 C -0.216184 0.304937 6.196990 -0.899219 0.752931 -0.246114 4 C 0.064440 -0.013976 -0.899219 5.873347 -0.514158 0.382074 5 C -0.018710 -0.267769 0.752931 -0.514158 6.289142 -0.161834 6 C -0.021062 -0.068281 -0.246114 0.382074 -0.161834 5.624682 7 C 0.004492 0.010398 0.028445 -0.307061 0.153627 0.333980 8 C -0.033107 -0.021769 0.149503 0.022555 -0.375977 0.319474 9 C 0.010244 0.261882 -0.334151 0.547090 -0.175095 -0.241021 10 H 0.004665 0.010217 -0.023354 -0.047530 0.015046 -0.006865 11 H 0.000136 0.002324 -0.008576 0.036009 -0.008839 0.023671 12 H -0.000015 -0.000326 0.000802 -0.006995 0.033342 -0.077064 13 H 0.000031 0.000651 0.002284 0.021265 -0.035962 0.400746 14 H 0.000378 0.001902 0.017471 -0.118347 0.459485 -0.054170 15 H -0.013293 -0.049541 0.400172 -0.057367 0.018400 0.014143 16 H -0.049375 0.367646 -0.005557 -0.032323 -0.007262 0.004725 17 H 0.434165 -0.101215 0.010579 0.018320 0.005027 0.000743 18 H 0.384431 -0.006979 -0.012001 -0.005330 -0.000653 0.000052 19 H 0.384431 -0.006979 -0.012001 -0.005330 -0.000653 0.000052 7 8 9 10 11 12 1 C 0.004492 -0.033107 0.010244 0.004665 0.000136 -0.000015 2 C 0.010398 -0.021769 0.261882 0.010217 0.002324 -0.000326 3 C 0.028445 0.149503 -0.334151 -0.023354 -0.008576 0.000802 4 C -0.307061 0.022555 0.547090 -0.047530 0.036009 -0.006995 5 C 0.153627 -0.375977 -0.175095 0.015046 -0.008839 0.033342 6 C 0.333980 0.319474 -0.241021 -0.006865 0.023671 -0.077064 7 C 5.025466 0.273594 0.188251 0.022326 -0.072509 0.436291 8 C 0.273594 6.277969 -0.501226 -0.105134 0.387716 -0.074774 9 C 0.188251 -0.501226 6.181768 0.450799 -0.025347 0.024822 10 H 0.022326 -0.105134 0.450799 0.607952 -0.006709 -0.000440 11 H -0.072509 0.387716 -0.025347 -0.006709 0.595895 -0.005618 12 H 0.436291 -0.074774 0.024822 -0.000440 -0.005618 0.593796 13 H -0.067086 0.018852 -0.005927 0.000116 -0.000434 -0.005764 14 H 0.027183 -0.008259 0.000289 -0.000507 0.000106 -0.000425 15 H 0.000314 -0.004638 -0.011703 -0.000140 0.000030 -0.000002 16 H -0.002289 0.009798 0.011482 0.002858 0.000044 -0.000000 17 H 0.000004 -0.000499 -0.003900 0.000002 0.000000 0.000000 18 H -0.000035 0.000246 0.002495 0.000011 0.000000 -0.000000 19 H -0.000035 0.000246 0.002495 0.000011 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000031 0.000378 -0.013293 -0.049375 0.434165 0.384431 2 C 0.000651 0.001902 -0.049541 0.367646 -0.101215 -0.006979 3 C 0.002284 0.017471 0.400172 -0.005557 0.010579 -0.012001 4 C 0.021265 -0.118347 -0.057367 -0.032323 0.018320 -0.005330 5 C -0.035962 0.459485 0.018400 -0.007262 0.005027 -0.000653 6 C 0.400746 -0.054170 0.014143 0.004725 0.000743 0.000052 7 C -0.067086 0.027183 0.000314 -0.002289 0.000004 -0.000035 8 C 0.018852 -0.008259 -0.004638 0.009798 -0.000499 0.000246 9 C -0.005927 0.000289 -0.011703 0.011482 -0.003900 0.002495 10 H 0.000116 -0.000507 -0.000140 0.002858 0.000002 0.000011 11 H -0.000434 0.000106 0.000030 0.000044 0.000000 0.000000 12 H -0.005764 -0.000425 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.595100 -0.006473 -0.000055 0.000000 -0.000000 0.000000 14 H -0.006473 0.592594 0.007518 0.000088 -0.000013 0.000001 15 H -0.000055 0.007518 0.607365 0.009393 0.008162 -0.000030 16 H 0.000000 0.000088 0.009393 0.612996 0.006219 -0.001847 17 H -0.000000 -0.000013 0.008162 0.006219 0.565403 -0.028179 18 H 0.000000 0.000001 -0.000030 -0.001847 -0.028179 0.581168 19 H 0.000000 0.000001 -0.000030 -0.001847 -0.028179 -0.039428 19 1 C 0.384431 2 C -0.006979 3 C -0.012001 4 C -0.005330 5 C -0.000653 6 C 0.000052 7 C -0.000035 8 C 0.000246 9 C 0.002495 10 H 0.000011 11 H 0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000001 15 H -0.000030 16 H -0.001847 17 H -0.028179 18 H -0.039428 19 H 0.581168 Mulliken charges: 1 1 C -0.611258 2 C -0.080192 3 C -0.106955 4 C 1.042535 5 C -0.160088 6 C -0.227929 7 C -0.055356 8 C -0.334569 9 C -0.383245 10 H 0.076678 11 H 0.082101 12 H 0.082370 13 H 0.082656 14 H 0.081176 15 H 0.071304 16 H 0.075252 17 H 0.113360 18 H 0.126079 19 H 0.126079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.245739 2 C -0.004941 3 C -0.035651 4 C 1.042535 5 C -0.078911 6 C -0.145272 7 C 0.027015 8 C -0.252468 9 C -0.306567 Electronic spatial extent (au): = 1547.9403 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4268 Y= -0.2348 Z= -0.0000 Tot= 0.4871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8436 YY= -49.4179 ZZ= -59.6821 XY= -0.6446 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8043 YY= 3.2300 ZZ= -7.0342 XY= -0.6446 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4901 YYY= 1.3196 ZZZ= 0.0000 XYY= -0.8247 XXY= -1.5584 XXZ= -0.0000 XZZ= 5.2455 YZZ= -2.0530 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1558.6519 YYYY= -436.9652 ZZZZ= -79.1256 XXXY= 172.8668 XXXZ= 0.0000 YYYX= 178.1640 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -328.5981 XXZZ= -304.8568 YYZZ= -97.6861 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 62.6772 N-N= 3.881156395979D+02 E-N=-1.585257797167D+03 KE= 3.474713174966D+02 Symmetry A' KE= 3.369646436034D+02 Symmetry A" KE= 1.050667389322D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560362 -0.000000000 0.004397743 2 6 0.001238889 0.000000000 -0.005084076 3 6 0.000788721 -0.000000000 -0.000381860 4 6 -0.000126733 -0.000000000 0.000636051 5 6 -0.000139314 0.000000000 -0.000221169 6 6 -0.000013864 -0.000000000 0.000089445 7 6 -0.000014233 -0.000000000 -0.000043437 8 6 0.000007834 0.000000000 0.000104170 9 6 0.000082291 0.000000000 -0.000131778 10 1 -0.000007356 -0.000000000 0.000029452 11 1 0.000006471 0.000000000 0.000008530 12 1 0.000001789 0.000000000 -0.000000560 13 1 0.000003130 -0.000000000 0.000004203 14 1 -0.000007529 0.000000000 0.000005435 15 1 -0.000557699 -0.000000000 -0.000024076 16 1 -0.000971063 0.000000000 -0.000772613 17 1 0.001238776 0.000000000 0.000466107 18 1 -0.001545237 -0.000084971 0.000459216 19 1 -0.001545237 0.000084971 0.000459216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084076 RMS 0.001019769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005782222 RMS 0.000732470 Search for a local minimum. Step number 1 out of a maximum of 97 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 --- 0.00674 0.01176 0.01613 0.01785 0.02079 Eigenvalues --- 0.02087 0.02139 0.02156 0.02191 0.02197 Eigenvalues --- 0.02211 0.02223 0.02228 0.02946 0.07078 Eigenvalues --- 0.07092 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23466 0.25000 0.31657 0.34376 0.34376 Eigenvalues --- 0.34746 0.34915 0.35292 0.35429 0.35527 Eigenvalues --- 0.35544 0.35589 0.35625 0.35863 0.41958 Eigenvalues --- 0.42336 0.45795 0.46211 0.47178 0.47682 Eigenvalues --- 0.58300 RFO step: Lambda=-2.04386030D-04 EMin= 6.73700458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597625 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00003554 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 ClnCor: largest displacement from symmetrization is 9.54D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84777 -0.00578 0.00000 -0.01825 -0.01825 2.82951 R2 2.06090 0.00098 0.00000 0.00283 0.00283 2.06373 R3 2.06700 0.00062 0.00000 0.00180 0.00180 2.06880 R4 2.06700 0.00062 0.00000 0.00180 0.00180 2.06880 R5 2.52311 0.00006 0.00000 0.00010 0.00010 2.52322 R6 2.05203 0.00053 0.00000 0.00149 0.00149 2.05353 R7 2.77596 0.00047 0.00000 0.00130 0.00130 2.77726 R8 2.05812 -0.00048 0.00000 -0.00138 -0.00138 2.05675 R9 2.64822 -0.00018 0.00000 -0.00041 -0.00041 2.64781 R10 2.65183 -0.00005 0.00000 -0.00012 -0.00012 2.65171 R11 2.62669 0.00008 0.00000 0.00016 0.00016 2.62685 R12 2.04984 -0.00001 0.00000 -0.00003 -0.00003 2.04981 R13 2.62617 -0.00003 0.00000 -0.00006 -0.00006 2.62612 R14 2.04801 0.00000 0.00000 0.00001 0.00001 2.04803 R15 2.63406 -0.00004 0.00000 -0.00008 -0.00008 2.63398 R16 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R17 2.62035 0.00008 0.00000 0.00018 0.00018 2.62053 R18 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R19 2.04673 -0.00000 0.00000 -0.00001 -0.00001 2.04671 A1 1.94350 -0.00045 0.00000 0.00074 0.00074 1.94424 A2 1.94723 -0.00091 0.00000 -0.00746 -0.00751 1.93972 A3 1.94723 -0.00091 0.00000 -0.00746 -0.00751 1.93972 A4 1.87535 0.00128 0.00000 0.01130 0.01130 1.88665 A5 1.87535 0.00128 0.00000 0.01130 0.01130 1.88665 A6 1.87128 -0.00012 0.00000 -0.00740 -0.00751 1.86378 A7 2.16767 0.00072 0.00000 0.00328 0.00328 2.17095 A8 2.03134 -0.00151 0.00000 -0.00884 -0.00884 2.02250 A9 2.08418 0.00079 0.00000 0.00556 0.00556 2.08974 A10 2.22989 -0.00007 0.00000 -0.00030 -0.00030 2.22959 A11 2.05671 -0.00026 0.00000 -0.00167 -0.00167 2.05504 A12 1.99659 0.00032 0.00000 0.00197 0.00197 1.99855 A13 2.07382 -0.00015 0.00000 -0.00059 -0.00059 2.07323 A14 2.15536 0.00012 0.00000 0.00048 0.00048 2.15584 A15 2.05401 0.00003 0.00000 0.00011 0.00011 2.05412 A16 2.11883 0.00000 0.00000 -0.00002 -0.00002 2.11882 A17 2.07726 -0.00000 0.00000 0.00001 0.00001 2.07727 A18 2.08709 -0.00000 0.00000 0.00001 0.00001 2.08710 A19 2.09606 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A20 2.09018 0.00000 0.00000 0.00002 0.00002 2.09020 A21 2.09695 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A22 2.08237 -0.00000 0.00000 0.00002 0.00002 2.08240 A23 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A24 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A25 2.10321 -0.00003 0.00000 -0.00009 -0.00009 2.10312 A26 2.09276 0.00000 0.00000 -0.00002 -0.00002 2.09274 A27 2.08721 0.00002 0.00000 0.00011 0.00011 2.08732 A28 2.11189 -0.00000 0.00000 -0.00001 -0.00001 2.11188 A29 2.09371 0.00003 0.00000 0.00019 0.00019 2.09391 A30 2.07759 -0.00003 0.00000 -0.00019 -0.00019 2.07740 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09527 0.00070 0.00000 0.00981 0.00976 2.10504 D4 -1.04632 0.00070 0.00000 0.00981 0.00976 -1.03656 D5 -2.09527 -0.00070 0.00000 -0.00981 -0.00976 -2.10504 D6 1.04632 -0.00070 0.00000 -0.00981 -0.00976 1.03656 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005782 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.026151 0.001800 NO RMS Displacement 0.005993 0.001200 NO Predicted change in Energy=-1.020605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002595 0.000000 0.005576 2 6 0 0.005348 0.000000 1.502888 3 6 0 1.108632 -0.000000 2.254955 4 6 0 1.197463 -0.000000 3.721931 5 6 0 2.464000 -0.000000 4.321212 6 6 0 2.611166 -0.000000 5.703469 7 6 0 1.489343 0.000000 6.523670 8 6 0 0.221160 0.000000 5.945303 9 6 0 0.076592 0.000000 4.566137 10 1 0 -0.920072 0.000000 4.142213 11 1 0 -0.660395 0.000000 6.575944 12 1 0 1.598250 0.000000 7.601560 13 1 0 3.603666 -0.000000 6.138785 14 1 0 3.345330 -0.000000 3.688867 15 1 0 2.069851 -0.000000 1.744429 16 1 0 -0.971468 0.000000 1.979019 17 1 0 1.018667 -0.000000 -0.394712 18 1 0 -0.518060 -0.878817 -0.388251 19 1 0 -0.518060 0.878817 -0.388251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497314 0.000000 3 C 2.506596 1.335230 0.000000 4 C 3.903716 2.518985 1.469662 0.000000 5 C 4.968221 3.740043 2.471121 1.401162 0.000000 6 C 6.266628 4.943194 3.761629 2.434143 1.390069 7 C 6.685504 5.235503 4.285658 2.816902 2.408480 8 C 5.943747 4.447654 3.795559 2.428282 2.769115 9 C 4.561160 3.064077 2.531139 1.403223 2.399938 10 H 4.238287 2.796863 2.770809 2.158840 3.388803 11 H 6.603733 5.116553 4.669089 3.405441 3.853006 12 H 7.761770 6.303264 5.368976 3.900276 3.392669 13 H 7.112240 5.868512 4.616203 3.410425 2.145323 14 H 4.973983 3.991740 2.656863 2.148122 1.084714 15 H 2.701324 2.078584 1.088383 2.161382 2.606753 16 H 2.200744 1.086679 2.098323 2.782446 4.157922 17 H 1.092077 2.151210 2.651195 4.120524 4.932437 18 H 1.094761 2.150042 3.225676 4.539706 5.643053 19 H 1.094761 2.150042 3.225676 4.539706 5.643053 6 7 8 9 10 6 C 0.000000 7 C 1.389682 0.000000 8 C 2.402209 1.393842 0.000000 9 C 2.778055 2.414084 1.386723 0.000000 10 H 3.860979 3.387716 2.133903 1.083074 0.000000 11 H 3.385900 2.150373 1.083904 2.140672 2.447545 12 H 2.151452 1.083378 2.153964 3.395473 4.278905 13 H 1.083769 2.149069 3.388035 3.861797 4.944745 14 H 2.144206 3.388332 3.853822 3.384413 4.289426 15 H 3.995875 4.814367 4.589662 3.454723 3.832624 16 H 5.167862 5.168118 4.141712 2.791345 2.163805 17 H 6.302688 6.934374 6.389978 5.049508 4.933802 18 H 6.904595 7.250975 6.436822 5.066743 4.632390 19 H 6.904595 7.250975 6.436822 5.066743 4.632390 11 12 13 14 15 11 H 0.000000 12 H 2.480598 0.000000 13 H 4.286411 2.482217 0.000000 14 H 4.937717 4.285027 2.463500 0.000000 15 H 5.549574 5.876086 4.654347 2.325443 0.000000 16 H 4.607438 6.181943 6.183487 4.643095 3.050353 17 H 7.170028 8.017249 7.026294 4.699892 2.383467 18 H 7.020868 8.311929 7.769372 5.685156 3.466688 19 H 7.020868 8.311929 7.769372 5.685156 3.466688 16 17 18 19 16 H 0.000000 17 H 3.097618 0.000000 18 H 2.565515 1.770280 0.000000 19 H 2.565515 1.770280 1.757634 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.695223 -1.047228 0.000000 2 6 0 2.198181 -1.018687 0.000000 3 6 0 1.465228 0.097386 0.000000 4 6 0 0.000000 0.211471 0.000000 5 6 0 -0.577379 1.488141 0.000000 6 6 0 -1.956896 1.659093 0.000000 7 6 0 -2.796296 0.551563 0.000000 8 6 0 -2.239858 -0.726393 0.000000 9 6 0 -0.863386 -0.894694 0.000000 10 1 0 -0.456692 -1.898511 0.000000 11 1 0 -2.885589 -1.596955 0.000000 12 1 0 -3.872151 0.679019 0.000000 13 1 0 -2.375053 2.658943 0.000000 14 1 0 0.070052 2.358450 0.000000 15 1 0 1.992233 1.049670 0.000000 16 1 0 1.705297 -1.987158 0.000000 17 1 0 4.112953 -0.038201 0.000000 18 1 0 4.080025 -1.574589 0.878817 19 1 0 4.080025 -1.574589 -0.878817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0618337 0.8634349 0.7409816 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.2750660654 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273131/Gau-80869.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002242 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.069668765 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0046 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 0.000750293 0.000000000 0.000540058 2 6 0.000592252 -0.000000000 -0.000439123 3 6 -0.000127638 0.000000000 0.000515835 4 6 -0.000032307 0.000000000 0.000051275 5 6 -0.000000245 -0.000000000 -0.000039313 6 6 0.000009185 0.000000000 0.000023418 7 6 -0.000000040 0.000000000 0.000001353 8 6 0.000023530 -0.000000000 0.000019797 9 6 -0.000001993 -0.000000000 -0.000094704 10 1 -0.000001661 0.000000000 -0.000018646 11 1 -0.000001270 -0.000000000 -0.000004621 12 1 0.000002526 0.000000000 0.000003028 13 1 0.000001893 0.000000000 0.000001720 14 1 0.000005363 0.000000000 0.000010451 15 1 -0.000067882 -0.000000000 -0.000081250 16 1 -0.000186294 0.000000000 0.000040397 17 1 -0.000279019 0.000000000 -0.000089636 18 1 -0.000343347 0.000020634 -0.000220019 19 1 -0.000343347 -0.000020634 -0.000220019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750293 RMS 0.000194835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682460 RMS 0.000123031 Search for a local minimum. Step number 2 out of a maximum of 97 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= -1.09D-04 DEPred=-1.02D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0764D-01 Trust test= 1.07D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00674 0.01176 0.01622 0.01785 0.02079 Eigenvalues --- 0.02086 0.02139 0.02156 0.02191 0.02197 Eigenvalues --- 0.02211 0.02223 0.02228 0.02946 0.06361 Eigenvalues --- 0.07086 0.15765 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16843 0.21303 0.22000 0.22000 0.22002 Eigenvalues --- 0.23464 0.25013 0.32596 0.34343 0.34376 Eigenvalues --- 0.34904 0.35194 0.35429 0.35527 0.35543 Eigenvalues --- 0.35553 0.35590 0.35627 0.36054 0.41956 Eigenvalues --- 0.42340 0.45803 0.46210 0.47178 0.47680 Eigenvalues --- 0.58300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.98105817D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17224 -0.17224 Iteration 1 RMS(Cart)= 0.00269881 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 -0.00001 -0.00314 0.00237 -0.00077 2.82874 R2 2.06373 -0.00023 0.00049 -0.00107 -0.00058 2.06315 R3 2.06880 0.00023 0.00031 0.00046 0.00077 2.06957 R4 2.06880 0.00023 0.00031 0.00046 0.00077 2.06957 R5 2.52322 0.00006 0.00002 0.00010 0.00012 2.52334 R6 2.05353 0.00019 0.00026 0.00036 0.00062 2.05414 R7 2.77726 -0.00005 0.00022 -0.00031 -0.00008 2.77718 R8 2.05675 -0.00002 -0.00024 0.00012 -0.00012 2.05662 R9 2.64781 0.00001 -0.00007 0.00007 -0.00000 2.64781 R10 2.65171 -0.00007 -0.00002 -0.00016 -0.00018 2.65152 R11 2.62685 0.00002 0.00003 0.00003 0.00006 2.62691 R12 2.04981 -0.00000 -0.00000 -0.00000 -0.00001 2.04981 R13 2.62612 0.00000 -0.00001 0.00001 0.00000 2.62612 R14 2.04803 0.00000 0.00000 0.00001 0.00001 2.04803 R15 2.63398 0.00001 -0.00001 0.00004 0.00002 2.63400 R16 2.04729 0.00000 -0.00000 0.00001 0.00001 2.04730 R17 2.62053 0.00003 0.00003 0.00003 0.00007 2.62059 R18 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R19 2.04671 0.00001 -0.00000 0.00003 0.00003 2.04674 A1 1.94424 0.00031 0.00013 0.00290 0.00303 1.94727 A2 1.93972 0.00008 -0.00129 0.00106 -0.00025 1.93947 A3 1.93972 0.00008 -0.00129 0.00106 -0.00025 1.93947 A4 1.88665 -0.00007 0.00195 -0.00107 0.00088 1.88753 A5 1.88665 -0.00007 0.00195 -0.00107 0.00088 1.88753 A6 1.86378 -0.00037 -0.00129 -0.00324 -0.00456 1.85922 A7 2.17095 0.00068 0.00057 0.00286 0.00343 2.17438 A8 2.02250 -0.00039 -0.00152 -0.00079 -0.00231 2.02019 A9 2.08974 -0.00029 0.00096 -0.00207 -0.00111 2.08862 A10 2.22959 -0.00000 -0.00005 0.00003 -0.00002 2.22957 A11 2.05504 -0.00011 -0.00029 -0.00048 -0.00077 2.05427 A12 1.99855 0.00011 0.00034 0.00045 0.00079 1.99934 A13 2.07323 0.00004 -0.00010 0.00027 0.00017 2.07339 A14 2.15584 -0.00009 0.00008 -0.00043 -0.00034 2.15550 A15 2.05412 0.00004 0.00002 0.00016 0.00018 2.05429 A16 2.11882 -0.00001 -0.00000 -0.00006 -0.00007 2.11875 A17 2.07727 0.00002 0.00000 0.00011 0.00011 2.07739 A18 2.08710 -0.00000 0.00000 -0.00005 -0.00005 2.08705 A19 2.09604 -0.00001 -0.00000 -0.00004 -0.00004 2.09600 A20 2.09020 0.00001 0.00000 0.00002 0.00003 2.09023 A21 2.09694 0.00001 -0.00000 0.00002 0.00002 2.09695 A22 2.08240 -0.00000 0.00000 0.00001 0.00001 2.08241 A23 2.10142 -0.00000 -0.00000 -0.00002 -0.00002 2.10140 A24 2.09937 0.00000 -0.00000 0.00001 0.00001 2.09938 A25 2.10312 0.00001 -0.00002 0.00006 0.00005 2.10317 A26 2.09274 -0.00000 -0.00000 0.00001 0.00001 2.09275 A27 2.08732 -0.00001 0.00002 -0.00007 -0.00005 2.08727 A28 2.11188 -0.00002 -0.00000 -0.00012 -0.00012 2.11176 A29 2.09391 -0.00001 0.00003 -0.00008 -0.00004 2.09386 A30 2.07740 0.00003 -0.00003 0.00020 0.00017 2.07756 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10504 0.00018 0.00168 0.00134 0.00302 2.10805 D4 -1.03656 0.00018 0.00168 0.00134 0.00302 -1.03354 D5 -2.10504 -0.00018 -0.00168 -0.00134 -0.00302 -2.10805 D6 1.03656 -0.00018 -0.00168 -0.00134 -0.00302 1.03354 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.011096 0.001800 NO RMS Displacement 0.002700 0.001200 NO Predicted change in Energy=-4.490688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001740 -0.000000 0.005440 2 6 0 0.008589 -0.000000 1.502330 3 6 0 1.111403 -0.000000 2.255194 4 6 0 1.199187 -0.000000 3.722188 5 6 0 2.465195 -0.000000 4.322582 6 6 0 2.611056 -0.000000 5.705007 7 6 0 1.488421 -0.000000 6.524098 8 6 0 0.220792 -0.000000 5.944488 9 6 0 0.077505 -0.000000 4.565153 10 1 0 -0.918706 -0.000000 4.140130 11 1 0 -0.661380 -0.000000 6.574261 12 1 0 1.596284 -0.000000 7.602099 13 1 0 3.603135 -0.000000 6.141291 14 1 0 3.347150 -0.000000 3.691113 15 1 0 2.072525 -0.000000 1.744622 16 1 0 -0.968320 -0.000000 1.979017 17 1 0 1.015203 -0.000000 -0.400584 18 1 0 -0.522885 -0.877655 -0.386842 19 1 0 -0.522885 0.877655 -0.386842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496905 0.000000 3 C 2.508534 1.335292 0.000000 4 C 3.904881 2.518987 1.469618 0.000000 5 C 4.970545 3.740152 2.471203 1.401160 0.000000 6 C 6.268460 4.943210 3.761671 2.434121 1.390099 7 C 6.686039 5.235271 4.285521 2.816799 2.408478 8 C 5.943086 4.447224 3.795270 2.428142 2.769102 9 C 4.560342 3.063598 2.530782 1.403125 2.399980 10 H 4.235904 2.796045 2.770258 2.158738 3.388816 11 H 6.602206 5.115989 4.668736 3.405294 3.852990 12 H 7.762202 6.303012 5.368845 3.900178 3.392674 13 H 7.114683 5.868622 4.616327 3.410429 2.145370 14 H 4.977545 3.992087 2.657146 2.148187 1.084710 15 H 2.704238 2.078109 1.088319 2.161824 2.607694 16 H 2.199095 1.087006 2.097981 2.781498 4.157081 17 H 1.091771 2.152755 2.657520 4.126875 4.940726 18 H 1.095169 2.149817 3.228240 4.540918 5.646023 19 H 1.095169 2.149817 3.228240 4.540918 5.646023 6 7 8 9 10 6 C 0.000000 7 C 1.389684 0.000000 8 C 2.402231 1.393854 0.000000 9 C 2.778156 2.414157 1.386758 0.000000 10 H 3.861095 3.387855 2.134048 1.083088 0.000000 11 H 3.385918 2.150385 1.083901 2.140670 2.447694 12 H 2.151446 1.083383 2.153985 3.395546 4.279065 13 H 1.083773 2.149084 3.388064 3.861901 4.944865 14 H 2.144202 3.388315 3.853804 3.384453 4.289422 15 H 3.996831 4.815036 4.589966 3.454779 3.832221 16 H 5.166714 5.166560 4.139921 2.789596 2.161683 17 H 6.310704 6.940833 6.394609 5.053496 4.935392 18 H 6.906699 7.250981 6.434988 5.064879 4.628221 19 H 6.906699 7.250981 6.434988 5.064879 4.628221 11 12 13 14 15 11 H 0.000000 12 H 2.480624 0.000000 13 H 4.286438 2.482219 0.000000 14 H 4.937697 4.285013 2.463514 0.000000 15 H 5.549743 5.876805 4.655477 2.326692 0.000000 16 H 4.605484 6.180311 6.182453 4.642688 3.049865 17 H 7.173520 8.023751 7.035163 4.709560 2.391618 18 H 7.017579 8.311698 7.772441 5.690094 3.471249 19 H 7.017579 8.311698 7.772441 5.690094 3.471249 16 17 18 19 16 H 0.000000 17 H 3.097881 0.000000 18 H 2.562416 1.770927 0.000000 19 H 2.562416 1.770927 1.755309 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694779 -1.051001 0.000000 2 6 0 2.198251 -1.017431 0.000000 3 6 0 1.465193 0.098647 0.000000 4 6 0 0.000000 0.212605 -0.000000 5 6 0 -0.577698 1.489129 -0.000000 6 6 0 -1.957299 1.659644 -0.000000 7 6 0 -2.796301 0.551809 -0.000000 8 6 0 -2.239411 -0.725964 -0.000000 9 6 0 -0.862854 -0.893851 -0.000000 10 1 0 -0.455683 -1.897490 -0.000000 11 1 0 -2.884832 -1.596753 -0.000000 12 1 0 -3.872204 0.678900 -0.000000 13 1 0 -2.375804 2.659354 -0.000000 14 1 0 0.069414 2.359670 0.000000 15 1 0 1.992841 1.050501 0.000000 16 1 0 1.704201 -1.985675 0.000000 17 1 0 4.118831 -0.044946 0.000000 18 1 0 4.077634 -1.582545 0.877655 19 1 0 4.077634 -1.582545 -0.877655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619200 0.8632734 0.7408556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.2608992661 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273131/Gau-80869.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000206 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -349.069673874 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0046 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 0.000104130 0.000000000 0.000140910 2 6 0.000139779 0.000000000 -0.000024702 3 6 -0.000106704 0.000000000 0.000084951 4 6 -0.000009260 0.000000000 -0.000035303 5 6 0.000010472 0.000000000 -0.000010864 6 6 -0.000004001 0.000000000 -0.000004934 7 6 -0.000009708 -0.000000000 -0.000000808 8 6 0.000007651 0.000000000 0.000007040 9 6 -0.000014899 0.000000000 -0.000003819 10 1 0.000009354 -0.000000000 0.000007737 11 1 -0.000000644 -0.000000000 0.000001292 12 1 -0.000001446 0.000000000 -0.000000206 13 1 -0.000001141 -0.000000000 -0.000001798 14 1 -0.000002816 0.000000000 0.000001069 15 1 0.000037296 -0.000000000 -0.000027029 16 1 -0.000023064 0.000000000 0.000004211 17 1 -0.000098135 -0.000000000 -0.000041845 18 1 -0.000018431 -0.000013324 -0.000047951 19 1 -0.000018431 0.000013324 -0.000047951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140910 RMS 0.000040031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111853 RMS 0.000025240 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.11D-06 DEPred=-4.49D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-03 DXNew= 5.0454D-01 2.8525D-02 Trust test= 1.14D+00 RLast= 9.51D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00674 0.01176 0.01622 0.01785 0.02079 Eigenvalues --- 0.02085 0.02139 0.02156 0.02191 0.02197 Eigenvalues --- 0.02211 0.02223 0.02228 0.02946 0.06226 Eigenvalues --- 0.07056 0.15283 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16077 Eigenvalues --- 0.16578 0.20021 0.22000 0.22000 0.22010 Eigenvalues --- 0.23463 0.25068 0.32569 0.34305 0.34376 Eigenvalues --- 0.34971 0.35228 0.35318 0.35429 0.35527 Eigenvalues --- 0.35544 0.35589 0.35633 0.35957 0.41967 Eigenvalues --- 0.42345 0.45816 0.46209 0.47183 0.47680 Eigenvalues --- 0.58458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.13155972D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17554 -0.19167 0.01613 Iteration 1 RMS(Cart)= 0.00045780 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82874 -0.00000 0.00016 -0.00031 -0.00016 2.82859 R2 2.06315 -0.00008 -0.00015 -0.00009 -0.00024 2.06291 R3 2.06957 0.00004 0.00011 0.00004 0.00015 2.06972 R4 2.06957 0.00004 0.00011 0.00004 0.00015 2.06972 R5 2.52334 -0.00006 0.00002 -0.00014 -0.00012 2.52321 R6 2.05414 0.00002 0.00008 0.00001 0.00009 2.05424 R7 2.77718 -0.00004 -0.00004 -0.00009 -0.00013 2.77705 R8 2.05662 0.00005 0.00000 0.00014 0.00014 2.05677 R9 2.64781 -0.00001 0.00001 -0.00002 -0.00002 2.64779 R10 2.65152 0.00001 -0.00003 0.00005 0.00002 2.65155 R11 2.62691 -0.00000 0.00001 -0.00001 -0.00000 2.62690 R12 2.04981 -0.00000 -0.00000 -0.00001 -0.00001 2.04980 R13 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R14 2.04803 -0.00000 0.00000 -0.00001 -0.00001 2.04803 R15 2.63400 -0.00001 0.00001 -0.00003 -0.00003 2.63398 R16 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R17 2.62059 0.00000 0.00001 -0.00000 0.00001 2.62060 R18 2.04828 0.00000 -0.00000 0.00001 0.00000 2.04828 R19 2.04674 -0.00001 0.00000 -0.00004 -0.00004 2.04670 A1 1.94727 0.00010 0.00052 0.00030 0.00082 1.94809 A2 1.93947 0.00002 0.00008 0.00001 0.00008 1.93956 A3 1.93947 0.00002 0.00008 0.00001 0.00008 1.93956 A4 1.88753 -0.00006 -0.00003 -0.00022 -0.00025 1.88728 A5 1.88753 -0.00006 -0.00003 -0.00022 -0.00025 1.88728 A6 1.85922 -0.00004 -0.00068 0.00011 -0.00057 1.85866 A7 2.17438 0.00011 0.00055 0.00011 0.00066 2.17503 A8 2.02019 -0.00006 -0.00026 -0.00017 -0.00044 2.01975 A9 2.08862 -0.00005 -0.00029 0.00006 -0.00022 2.08840 A10 2.22957 -0.00001 0.00000 -0.00004 -0.00003 2.22953 A11 2.05427 -0.00000 -0.00011 0.00006 -0.00005 2.05422 A12 1.99934 0.00001 0.00011 -0.00002 0.00009 1.99943 A13 2.07339 -0.00001 0.00004 -0.00011 -0.00007 2.07332 A14 2.15550 0.00001 -0.00007 0.00012 0.00005 2.15555 A15 2.05429 0.00000 0.00003 -0.00001 0.00002 2.05431 A16 2.11875 -0.00001 -0.00001 -0.00002 -0.00004 2.11871 A17 2.07739 0.00000 0.00002 -0.00001 0.00001 2.07740 A18 2.08705 0.00000 -0.00001 0.00003 0.00002 2.08707 A19 2.09600 0.00001 -0.00001 0.00003 0.00003 2.09603 A20 2.09023 -0.00000 0.00000 -0.00003 -0.00002 2.09021 A21 2.09695 -0.00000 0.00000 -0.00001 -0.00000 2.09695 A22 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A23 2.10140 0.00000 -0.00000 0.00001 0.00001 2.10141 A24 2.09938 -0.00000 0.00000 -0.00001 -0.00001 2.09937 A25 2.10317 -0.00000 0.00001 -0.00002 -0.00001 2.10315 A26 2.09275 0.00000 0.00000 -0.00000 0.00000 2.09275 A27 2.08727 0.00000 -0.00001 0.00002 0.00001 2.08728 A28 2.11176 -0.00000 -0.00002 0.00002 -0.00000 2.11175 A29 2.09386 0.00000 -0.00001 0.00004 0.00003 2.09389 A30 2.07756 -0.00000 0.00003 -0.00006 -0.00002 2.07754 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10805 0.00001 0.00037 -0.00007 0.00030 2.10835 D4 -1.03354 0.00001 0.00037 -0.00007 0.00030 -1.03324 D5 -2.10805 -0.00001 -0.00037 0.00007 -0.00030 -2.10835 D6 1.03354 -0.00001 -0.00037 0.00007 -0.00030 1.03324 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.564958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001599 0.000000 0.005493 2 6 0 0.009217 0.000000 1.502296 3 6 0 1.111871 -0.000000 2.255280 4 6 0 1.199392 -0.000000 3.722222 5 6 0 2.465329 -0.000000 4.322746 6 6 0 2.610994 -0.000000 5.705189 7 6 0 1.488258 0.000000 6.524154 8 6 0 0.220709 0.000000 5.944406 9 6 0 0.077591 0.000000 4.565050 10 1 0 -0.918558 0.000000 4.139937 11 1 0 -0.661537 0.000000 6.574081 12 1 0 1.595986 0.000000 7.602167 13 1 0 3.603017 -0.000000 6.141592 14 1 0 3.347354 -0.000000 3.691385 15 1 0 2.073106 -0.000000 1.744760 16 1 0 -0.967698 0.000000 1.979082 17 1 0 1.014403 -0.000000 -0.401831 18 1 0 -0.523512 -0.877531 -0.386632 19 1 0 -0.523512 0.877531 -0.386632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496823 0.000000 3 C 2.508834 1.335227 0.000000 4 C 3.904969 2.518846 1.469551 0.000000 5 C 4.970779 3.739976 2.471086 1.401151 0.000000 6 C 6.268611 4.943030 3.761548 2.434087 1.390096 7 C 6.686038 5.235133 4.285435 2.816783 2.408499 8 C 5.942954 4.447142 3.795237 2.428153 2.769134 9 C 4.560190 3.063517 2.530765 1.403138 2.400000 10 H 4.235601 2.796053 2.770302 2.158750 3.388822 11 H 6.601977 5.115947 4.668728 3.405313 3.853024 12 H 7.762186 6.302878 5.368759 3.900162 3.392692 13 H 7.114909 5.868429 4.616192 3.410391 2.145352 14 H 4.977940 3.991900 2.657025 2.148183 1.084705 15 H 2.704846 2.078082 1.088395 2.161882 2.607653 16 H 2.198770 1.087055 2.097831 2.781154 4.156734 17 H 1.091644 2.153160 2.658898 4.128199 4.942349 18 H 1.095246 2.149863 3.228659 4.541051 5.646368 19 H 1.095246 2.149863 3.228659 4.541051 5.646368 6 7 8 9 10 6 C 0.000000 7 C 1.389690 0.000000 8 C 2.402226 1.393840 0.000000 9 C 2.778137 2.414140 1.386761 0.000000 10 H 3.861056 3.387810 2.134020 1.083068 0.000000 11 H 3.385916 2.150374 1.083903 2.140681 2.447676 12 H 2.151457 1.083383 2.153964 3.395528 4.279016 13 H 1.083770 2.149084 3.388052 3.861879 4.944822 14 H 2.144209 3.388336 3.853832 3.384470 4.289430 15 H 3.996790 4.815045 4.590034 3.454868 3.832352 16 H 5.166325 5.166179 4.139579 2.789240 2.161414 17 H 6.312273 6.942176 6.395676 5.054455 4.935989 18 H 6.906915 7.250948 6.434748 5.064636 4.627737 19 H 6.906915 7.250948 6.434748 5.064636 4.627737 11 12 13 14 15 11 H 0.000000 12 H 2.480599 0.000000 13 H 4.286428 2.482228 0.000000 14 H 4.937726 4.285033 2.463509 0.000000 15 H 5.549830 5.876808 4.655401 2.326599 0.000000 16 H 4.605188 6.179933 6.182065 4.642377 3.049819 17 H 7.174407 8.025100 7.036853 4.711377 2.393470 18 H 7.017167 8.311634 7.772774 5.690685 3.472076 19 H 7.017167 8.311634 7.772774 5.690685 3.472076 16 17 18 19 16 H 0.000000 17 H 3.097978 0.000000 18 H 2.562023 1.770727 0.000000 19 H 2.562023 1.770727 1.755062 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694732 -1.051290 0.000000 2 6 0 2.198304 -1.016927 0.000000 3 6 0 1.465144 0.099006 0.000000 4 6 0 0.000000 0.212726 -0.000000 5 6 0 -0.577807 1.489191 -0.000000 6 6 0 -1.957427 1.659536 -0.000000 7 6 0 -2.796323 0.551613 -0.000000 8 6 0 -2.239318 -0.726093 -0.000000 9 6 0 -0.862739 -0.893835 -0.000000 10 1 0 -0.455493 -1.897422 -0.000000 11 1 0 -2.884656 -1.596946 -0.000000 12 1 0 -3.872239 0.678587 -0.000000 13 1 0 -2.376033 2.659199 -0.000000 14 1 0 0.069213 2.359794 0.000000 15 1 0 1.992759 1.050965 0.000000 16 1 0 1.704139 -1.985166 0.000000 17 1 0 4.120089 -0.045925 0.000000 18 1 0 4.077412 -1.583324 0.877531 19 1 0 4.077412 -1.583324 -0.877531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619276 0.8632712 0.7408532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.2618924115 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273131/Gau-80869.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000009 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -349.069674040 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0046 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 -0.000023295 0.000000000 0.000028378 2 6 0.000006805 0.000000000 -0.000011350 3 6 -0.000005229 0.000000000 0.000000688 4 6 -0.000006182 0.000000000 -0.000007573 5 6 0.000003961 0.000000000 0.000007810 6 6 0.000000450 0.000000000 0.000000176 7 6 0.000001787 0.000000000 0.000000808 8 6 0.000001634 0.000000000 -0.000001509 9 6 0.000001449 -0.000000000 0.000000423 10 1 -0.000001212 0.000000000 -0.000000152 11 1 -0.000000121 0.000000000 -0.000000775 12 1 0.000000951 0.000000000 0.000000038 13 1 0.000000641 0.000000000 0.000000980 14 1 -0.000001121 0.000000000 0.000000339 15 1 0.000002059 0.000000000 0.000002816 16 1 -0.000000958 0.000000000 -0.000001112 17 1 0.000003811 -0.000000000 -0.000012015 18 1 0.000007286 -0.000003088 -0.000003985 19 1 0.000007286 0.000003088 -0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028378 RMS 0.000006027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009776 RMS 0.000003023 Search for a local minimum. Step number 4 out of a maximum of 97 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= -1.66D-07 DEPred=-1.56D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.54D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00674 0.01176 0.01622 0.01785 0.02079 Eigenvalues --- 0.02085 0.02139 0.02156 0.02191 0.02197 Eigenvalues --- 0.02211 0.02223 0.02228 0.02946 0.06540 Eigenvalues --- 0.07049 0.13780 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.16336 0.19681 0.22000 0.22001 0.22048 Eigenvalues --- 0.23499 0.25077 0.32677 0.34338 0.34376 Eigenvalues --- 0.34949 0.35231 0.35425 0.35527 0.35543 Eigenvalues --- 0.35589 0.35638 0.35680 0.36055 0.41975 Eigenvalues --- 0.42354 0.45880 0.46217 0.47192 0.47680 Eigenvalues --- 0.58520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.70848034D-09. 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: 1.03456 -0.03456 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82859 -0.00001 -0.00001 -0.00003 -0.00003 2.82855 R2 2.06291 0.00001 -0.00001 0.00003 0.00002 2.06293 R3 2.06972 0.00000 0.00001 -0.00000 0.00000 2.06972 R4 2.06972 0.00000 0.00001 -0.00000 0.00000 2.06972 R5 2.52321 0.00000 -0.00000 0.00001 0.00000 2.52321 R6 2.05424 0.00000 0.00000 -0.00000 0.00000 2.05424 R7 2.77705 0.00000 -0.00000 0.00000 0.00000 2.77705 R8 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 R9 2.64779 0.00001 -0.00000 0.00002 0.00002 2.64781 R10 2.65155 -0.00000 0.00000 -0.00000 -0.00000 2.65154 R11 2.62690 -0.00000 -0.00000 -0.00000 -0.00000 2.62690 R12 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R13 2.62613 -0.00000 0.00000 -0.00001 -0.00001 2.62613 R14 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R15 2.63398 0.00000 -0.00000 0.00000 0.00000 2.63398 R16 2.04730 0.00000 -0.00000 0.00000 0.00000 2.04730 R17 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R18 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R19 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A1 1.94809 0.00001 0.00003 0.00003 0.00006 1.94814 A2 1.93956 0.00000 0.00000 0.00003 0.00003 1.93959 A3 1.93956 0.00000 0.00000 0.00003 0.00003 1.93959 A4 1.88728 -0.00001 -0.00001 -0.00007 -0.00008 1.88720 A5 1.88728 -0.00001 -0.00001 -0.00007 -0.00008 1.88720 A6 1.85866 0.00000 -0.00002 0.00005 0.00003 1.85869 A7 2.17503 0.00001 0.00002 0.00003 0.00005 2.17509 A8 2.01975 -0.00001 -0.00002 -0.00002 -0.00004 2.01971 A9 2.08840 -0.00000 -0.00001 -0.00001 -0.00001 2.08839 A10 2.22953 0.00000 -0.00000 0.00001 0.00001 2.22954 A11 2.05422 0.00000 -0.00000 0.00002 0.00002 2.05424 A12 1.99943 -0.00000 0.00000 -0.00003 -0.00002 1.99940 A13 2.07332 0.00000 -0.00000 0.00001 0.00001 2.07333 A14 2.15555 0.00000 0.00000 0.00001 0.00001 2.15556 A15 2.05431 -0.00000 0.00000 -0.00002 -0.00002 2.05430 A16 2.11871 0.00000 -0.00000 0.00002 0.00002 2.11873 A17 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07739 A18 2.08707 -0.00000 0.00000 -0.00001 -0.00001 2.08707 A19 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A20 2.09021 0.00000 -0.00000 0.00001 0.00001 2.09022 A21 2.09695 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A22 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08241 A23 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10140 A24 2.09937 0.00000 -0.00000 0.00001 0.00001 2.09938 A25 2.10315 0.00000 -0.00000 0.00001 0.00001 2.10317 A26 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09275 A27 2.08728 -0.00000 0.00000 -0.00001 -0.00001 2.08727 A28 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A29 2.09389 0.00000 0.00000 0.00000 0.00000 2.09390 A30 2.07754 -0.00000 -0.00000 -0.00000 -0.00000 2.07754 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10835 -0.00000 0.00001 -0.00005 -0.00004 2.10831 D4 -1.03324 -0.00000 0.00001 -0.00005 -0.00004 -1.03328 D5 -2.10835 0.00000 -0.00001 0.00005 0.00004 -2.10831 D6 1.03324 0.00000 -0.00001 0.00005 0.00004 1.03328 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.419562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3352 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4696 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4031 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.6171 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.1285 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.1285 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.1334 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.1334 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.4932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6201 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.7231 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.6567 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.7429 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.6983 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.5588 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7927 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5038 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3932 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0263 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.5805 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0935 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7602 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1464 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3133 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.4017 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.285 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5019 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9056 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5925 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9945 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9712 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0343 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 120.7997 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) -59.2003 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -120.7997 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 59.2003 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001599 0.000000 0.005493 2 6 0 0.009217 0.000000 1.502296 3 6 0 1.111871 -0.000000 2.255280 4 6 0 1.199392 -0.000000 3.722222 5 6 0 2.465329 -0.000000 4.322746 6 6 0 2.610994 -0.000000 5.705189 7 6 0 1.488258 0.000000 6.524154 8 6 0 0.220709 0.000000 5.944406 9 6 0 0.077591 0.000000 4.565050 10 1 0 -0.918558 0.000000 4.139937 11 1 0 -0.661537 0.000000 6.574081 12 1 0 1.595986 0.000000 7.602167 13 1 0 3.603017 -0.000000 6.141592 14 1 0 3.347354 -0.000000 3.691385 15 1 0 2.073106 -0.000000 1.744760 16 1 0 -0.967698 0.000000 1.979082 17 1 0 1.014403 -0.000000 -0.401831 18 1 0 -0.523512 -0.877531 -0.386632 19 1 0 -0.523512 0.877531 -0.386632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496823 0.000000 3 C 2.508834 1.335227 0.000000 4 C 3.904969 2.518846 1.469551 0.000000 5 C 4.970779 3.739976 2.471086 1.401151 0.000000 6 C 6.268611 4.943030 3.761548 2.434087 1.390096 7 C 6.686038 5.235133 4.285435 2.816783 2.408499 8 C 5.942954 4.447142 3.795237 2.428153 2.769134 9 C 4.560190 3.063517 2.530765 1.403138 2.400000 10 H 4.235601 2.796053 2.770302 2.158750 3.388822 11 H 6.601977 5.115947 4.668728 3.405313 3.853024 12 H 7.762186 6.302878 5.368759 3.900162 3.392692 13 H 7.114909 5.868429 4.616192 3.410391 2.145352 14 H 4.977940 3.991900 2.657025 2.148183 1.084705 15 H 2.704846 2.078082 1.088395 2.161882 2.607653 16 H 2.198770 1.087055 2.097831 2.781154 4.156734 17 H 1.091644 2.153160 2.658898 4.128199 4.942349 18 H 1.095246 2.149863 3.228659 4.541051 5.646368 19 H 1.095246 2.149863 3.228659 4.541051 5.646368 6 7 8 9 10 6 C 0.000000 7 C 1.389690 0.000000 8 C 2.402226 1.393840 0.000000 9 C 2.778137 2.414140 1.386761 0.000000 10 H 3.861056 3.387810 2.134020 1.083068 0.000000 11 H 3.385916 2.150374 1.083903 2.140681 2.447676 12 H 2.151457 1.083383 2.153964 3.395528 4.279016 13 H 1.083770 2.149084 3.388052 3.861879 4.944822 14 H 2.144209 3.388336 3.853832 3.384470 4.289430 15 H 3.996790 4.815045 4.590034 3.454868 3.832352 16 H 5.166325 5.166179 4.139579 2.789240 2.161414 17 H 6.312273 6.942176 6.395676 5.054455 4.935989 18 H 6.906915 7.250948 6.434748 5.064636 4.627737 19 H 6.906915 7.250948 6.434748 5.064636 4.627737 11 12 13 14 15 11 H 0.000000 12 H 2.480599 0.000000 13 H 4.286428 2.482228 0.000000 14 H 4.937726 4.285033 2.463509 0.000000 15 H 5.549830 5.876808 4.655401 2.326599 0.000000 16 H 4.605188 6.179933 6.182065 4.642377 3.049819 17 H 7.174407 8.025100 7.036853 4.711377 2.393470 18 H 7.017167 8.311634 7.772774 5.690685 3.472076 19 H 7.017167 8.311634 7.772774 5.690685 3.472076 16 17 18 19 16 H 0.000000 17 H 3.097978 0.000000 18 H 2.562023 1.770727 0.000000 19 H 2.562023 1.770727 1.755062 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694732 -1.051290 -0.000000 2 6 0 2.198304 -1.016927 -0.000000 3 6 0 1.465144 0.099006 0.000000 4 6 0 0.000000 0.212726 0.000000 5 6 0 -0.577807 1.489191 0.000000 6 6 0 -1.957427 1.659536 0.000000 7 6 0 -2.796323 0.551613 0.000000 8 6 0 -2.239318 -0.726093 -0.000000 9 6 0 -0.862739 -0.893835 -0.000000 10 1 0 -0.455493 -1.897422 -0.000000 11 1 0 -2.884656 -1.596946 -0.000000 12 1 0 -3.872239 0.678587 0.000000 13 1 0 -2.376033 2.659199 0.000000 14 1 0 0.069213 2.359794 0.000000 15 1 0 1.992759 1.050965 0.000000 16 1 0 1.704139 -1.985166 -0.000000 17 1 0 4.120089 -0.045925 0.000000 18 1 0 4.077412 -1.583324 0.877531 19 1 0 4.077412 -1.583324 -0.877531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619276 0.8632712 0.7408532 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18498 -10.17639 -10.17498 -10.17450 -10.17350 Alpha occ. eigenvalues -- -10.17339 -10.17319 -10.17238 -10.16973 -0.86411 Alpha occ. eigenvalues -- -0.80535 -0.75536 -0.74992 -0.68607 -0.61778 Alpha occ. eigenvalues -- -0.60230 -0.55500 -0.52197 -0.47153 -0.46455 Alpha occ. eigenvalues -- -0.44281 -0.42520 -0.41904 -0.41240 -0.39087 Alpha occ. eigenvalues -- -0.37839 -0.36419 -0.34785 -0.34127 -0.30033 Alpha occ. eigenvalues -- -0.25851 -0.22482 Alpha virt. eigenvalues -- -0.04157 -0.01458 0.00414 0.01213 0.01563 Alpha virt. eigenvalues -- 0.03243 0.03576 0.03611 0.05226 0.05269 Alpha virt. eigenvalues -- 0.06085 0.06292 0.06422 0.07843 0.08599 Alpha virt. eigenvalues -- 0.09106 0.09438 0.09623 0.10946 0.12307 Alpha virt. eigenvalues -- 0.13499 0.14255 0.14364 0.14405 0.15099 Alpha virt. eigenvalues -- 0.15856 0.16070 0.16281 0.16736 0.17674 Alpha virt. eigenvalues -- 0.18657 0.19141 0.19617 0.20321 0.20428 Alpha virt. eigenvalues -- 0.20865 0.21096 0.21761 0.21876 0.22817 Alpha virt. eigenvalues -- 0.23339 0.24118 0.24828 0.25406 0.26361 Alpha virt. eigenvalues -- 0.26905 0.27652 0.28828 0.29511 0.30363 Alpha virt. eigenvalues -- 0.31798 0.32219 0.32738 0.33934 0.37146 Alpha virt. eigenvalues -- 0.38800 0.41299 0.43520 0.43977 0.46814 Alpha virt. eigenvalues -- 0.47010 0.48821 0.50471 0.51411 0.52260 Alpha virt. eigenvalues -- 0.52593 0.52826 0.53325 0.53548 0.53678 Alpha virt. eigenvalues -- 0.54169 0.54919 0.57149 0.57575 0.58437 Alpha virt. eigenvalues -- 0.59821 0.60130 0.60528 0.61737 0.63308 Alpha virt. eigenvalues -- 0.64111 0.64546 0.64547 0.65446 0.66937 Alpha virt. eigenvalues -- 0.68162 0.69521 0.70164 0.70476 0.72139 Alpha virt. eigenvalues -- 0.73005 0.74765 0.75946 0.77107 0.78144 Alpha virt. eigenvalues -- 0.78157 0.78918 0.80190 0.80904 0.81998 Alpha virt. eigenvalues -- 0.82944 0.83425 0.83835 0.83971 0.86044 Alpha virt. eigenvalues -- 0.86839 0.87166 0.89559 0.93253 0.95800 Alpha virt. eigenvalues -- 0.97419 0.99525 1.01583 1.05075 1.08115 Alpha virt. eigenvalues -- 1.08971 1.10302 1.12139 1.14132 1.16870 Alpha virt. eigenvalues -- 1.18658 1.20960 1.21132 1.22557 1.22785 Alpha virt. eigenvalues -- 1.26113 1.27143 1.29251 1.32451 1.32795 Alpha virt. eigenvalues -- 1.33377 1.33924 1.34725 1.37224 1.37383 Alpha virt. eigenvalues -- 1.40065 1.46184 1.47094 1.48230 1.50254 Alpha virt. eigenvalues -- 1.51755 1.54047 1.57223 1.58646 1.60470 Alpha virt. eigenvalues -- 1.62112 1.65670 1.67112 1.69506 1.72349 Alpha virt. eigenvalues -- 1.77180 1.78198 1.78815 1.81643 1.87146 Alpha virt. eigenvalues -- 1.90319 1.90877 1.93509 2.00052 2.05112 Alpha virt. eigenvalues -- 2.09608 2.16782 2.17819 2.21158 2.21815 Alpha virt. eigenvalues -- 2.24608 2.28714 2.33256 2.33495 2.34600 Alpha virt. eigenvalues -- 2.34799 2.38451 2.50455 2.54433 2.58017 Alpha virt. eigenvalues -- 2.63445 2.64499 2.64609 2.66332 2.67134 Alpha virt. eigenvalues -- 2.69253 2.73506 2.74967 2.76036 2.77155 Alpha virt. eigenvalues -- 2.78307 2.80370 2.82404 2.82533 2.84239 Alpha virt. eigenvalues -- 2.84446 2.87272 2.91099 2.91472 2.98108 Alpha virt. eigenvalues -- 2.98453 3.07053 3.09412 3.09586 3.10057 Alpha virt. eigenvalues -- 3.13229 3.14034 3.18099 3.18494 3.21037 Alpha virt. eigenvalues -- 3.22727 3.24924 3.28782 3.29243 3.30257 Alpha virt. eigenvalues -- 3.31687 3.32779 3.33458 3.34202 3.34260 Alpha virt. eigenvalues -- 3.36702 3.39543 3.44086 3.45440 3.46602 Alpha virt. eigenvalues -- 3.48347 3.49791 3.51695 3.54651 3.55037 Alpha virt. eigenvalues -- 3.56126 3.57787 3.60024 3.62112 3.62660 Alpha virt. eigenvalues -- 3.63270 3.65814 3.69943 3.70331 3.73306 Alpha virt. eigenvalues -- 3.74099 3.75828 3.76551 3.77456 3.78395 Alpha virt. eigenvalues -- 3.83155 3.85856 3.87664 3.91155 3.93026 Alpha virt. eigenvalues -- 3.95182 3.97583 3.99172 4.06776 4.12083 Alpha virt. eigenvalues -- 4.16245 4.20606 4.24348 4.31418 4.43551 Alpha virt. eigenvalues -- 4.54759 4.58426 4.66372 4.80381 4.82762 Alpha virt. eigenvalues -- 5.11103 5.30347 23.66791 23.83776 23.98132 Alpha virt. eigenvalues -- 24.01383 24.04078 24.07879 24.13965 24.15172 Alpha virt. eigenvalues -- 24.26737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424462 0.254505 -0.226530 0.074682 -0.020382 -0.021234 2 C 0.254505 5.403198 0.299728 -0.013569 -0.271011 -0.067718 3 C -0.226530 0.299728 6.217866 -0.909724 0.760151 -0.243075 4 C 0.074682 -0.013569 -0.909724 5.880980 -0.517076 0.377757 5 C -0.020382 -0.271011 0.760151 -0.517076 6.286152 -0.154149 6 C -0.021234 -0.067718 -0.243075 0.377757 -0.154149 5.619876 7 C 0.004579 0.010371 0.027513 -0.306449 0.152119 0.334637 8 C -0.034540 -0.020834 0.157042 0.015458 -0.363844 0.314514 9 C 0.011832 0.265931 -0.348007 0.556265 -0.186690 -0.238893 10 H 0.004939 0.010478 -0.023886 -0.048083 0.014339 -0.006738 11 H 0.000143 0.002318 -0.008571 0.035949 -0.008967 0.023746 12 H -0.000016 -0.000333 0.000817 -0.007031 0.033412 -0.077150 13 H 0.000033 0.000647 0.002249 0.021467 -0.036375 0.401050 14 H 0.000391 0.001995 0.017248 -0.118510 0.460048 -0.054463 15 H -0.013603 -0.050373 0.401209 -0.057116 0.018628 0.014017 16 H -0.051876 0.371166 -0.007915 -0.031893 -0.007628 0.004606 17 H 0.436418 -0.104637 0.010584 0.019247 0.005065 0.000782 18 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 19 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 7 8 9 10 11 12 1 C 0.004579 -0.034540 0.011832 0.004939 0.000143 -0.000016 2 C 0.010371 -0.020834 0.265931 0.010478 0.002318 -0.000333 3 C 0.027513 0.157042 -0.348007 -0.023886 -0.008571 0.000817 4 C -0.306449 0.015458 0.556265 -0.048083 0.035949 -0.007031 5 C 0.152119 -0.363844 -0.186690 0.014339 -0.008967 0.033412 6 C 0.334637 0.314514 -0.238893 -0.006738 0.023746 -0.077150 7 C 5.025436 0.275537 0.187502 0.022399 -0.072498 0.436287 8 C 0.275537 6.277801 -0.511988 -0.104342 0.387818 -0.074796 9 C 0.187502 -0.511988 6.202004 0.451170 -0.025366 0.024880 10 H 0.022399 -0.104342 0.451170 0.607879 -0.006713 -0.000440 11 H -0.072498 0.387818 -0.025366 -0.006713 0.595975 -0.005621 12 H 0.436287 -0.074796 0.024880 -0.000440 -0.005621 0.593905 13 H -0.067206 0.018938 -0.005977 0.000116 -0.000434 -0.005767 14 H 0.027257 -0.008265 0.000225 -0.000506 0.000106 -0.000425 15 H 0.000297 -0.004465 -0.011674 -0.000142 0.000029 -0.000002 16 H -0.002257 0.010046 0.011990 0.002820 0.000044 -0.000000 17 H 0.000007 -0.000580 -0.004074 0.000001 0.000000 0.000000 18 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 19 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000033 0.000391 -0.013603 -0.051876 0.436418 0.383042 2 C 0.000647 0.001995 -0.050373 0.371166 -0.104637 -0.007416 3 C 0.002249 0.017248 0.401209 -0.007915 0.010584 -0.011348 4 C 0.021467 -0.118510 -0.057116 -0.031893 0.019247 -0.005505 5 C -0.036375 0.460048 0.018628 -0.007628 0.005065 -0.000573 6 C 0.401050 -0.054463 0.014017 0.004606 0.000782 0.000047 7 C -0.067206 0.027257 0.000297 -0.002257 0.000007 -0.000034 8 C 0.018938 -0.008265 -0.004465 0.010046 -0.000580 0.000266 9 C -0.005977 0.000225 -0.011674 0.011990 -0.004074 0.002539 10 H 0.000116 -0.000506 -0.000142 0.002820 0.000001 0.000011 11 H -0.000434 0.000106 0.000029 0.000044 0.000000 0.000000 12 H -0.005767 -0.000425 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.595190 -0.006470 -0.000054 0.000000 -0.000000 0.000000 14 H -0.006470 0.592721 0.007463 0.000088 -0.000011 0.000001 15 H -0.000054 0.007463 0.607329 0.009379 0.008214 -0.000054 16 H 0.000000 0.000088 0.009379 0.614637 0.006448 -0.002075 17 H -0.000000 -0.000011 0.008214 0.006448 0.564209 -0.027407 18 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 0.582709 19 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 -0.040677 19 1 C 0.383042 2 C -0.007416 3 C -0.011348 4 C -0.005505 5 C -0.000573 6 C 0.000047 7 C -0.000034 8 C 0.000266 9 C 0.002539 10 H 0.000011 11 H 0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000001 15 H -0.000054 16 H -0.002075 17 H -0.027407 18 H -0.040677 19 H 0.582709 Mulliken charges: 1 1 C -0.609887 2 C -0.077031 3 C -0.104002 4 C 1.038657 5 C -0.162645 6 C -0.227659 7 C -0.055463 8 C -0.334032 9 C -0.384207 10 H 0.076687 11 H 0.082042 12 H 0.082281 13 H 0.082593 14 H 0.081108 15 H 0.070970 16 H 0.074496 17 H 0.113141 18 H 0.126476 19 H 0.126476 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243794 2 C -0.002536 3 C -0.033032 4 C 1.038657 5 C -0.081537 6 C -0.145066 7 C 0.026818 8 C -0.251990 9 C -0.307520 Electronic spatial extent (au): = 1546.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4493 Y= -0.2561 Z= 0.0000 Tot= 0.5172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8529 YY= -49.3603 ZZ= -59.6949 XY= -0.7122 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7831 YY= 3.2757 ZZ= -7.0589 XY= -0.7122 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6563 YYY= 1.0996 ZZZ= 0.0000 XYY= -0.5300 XXY= -1.7467 XXZ= -0.0000 XZZ= 5.1925 YZZ= -2.0520 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1561.5659 YYYY= -434.0281 ZZZZ= -79.1302 XXXY= 170.4231 XXXZ= -0.0000 YYYX= 175.1647 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -327.3278 XXZZ= -305.3617 YYZZ= -97.1684 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 61.8342 N-N= 3.882618924115D+02 E-N=-1.585562206222D+03 KE= 3.474821817213D+02 Symmetry A' KE= 3.369763745264D+02 Symmetry A" KE= 1.050580719494D+01 B after Tr= -0.008092 0.000000 0.002553 Rot= 1.000000 0.000000 -0.000354 0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.49682277 B2=1.33522651 B3=1.46955057 B4=1.40115137 B5=1.39009618 B6=1.38969032 B7=1.39383982 B8=1.40313786 B9=1.08306758 B10=1.08390329 B11=1.08338252 B12=1.08377033 B13=1.08470492 B14=1.08839468 B15=1.08705467 B16=1.09164373 B17=1.0952461 B18=1.0952461 A1=124.62013451 A2=127.74286042 A3=118.79267143 A4=121.39324106 A5=120.09348388 A6=119.31333153 A7=117.70352495 A8=119.9711675 A9=119.59252961 A10=120.40165178 A11=120.14636302 A12=119.58046914 A13=114.55882334 A14=115.72314453 A15=111.61707288 A16=111.12846536 A17=111.12846536 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=0. D15=120.79972741 D16=-120.79972741 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H10\ESSELMAN\20-Aug-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10 trans beta-methylstyrene Cs\\0,1\C,0.0015986029,0.,0.0054928718\C,0.0092171676,0.,1.5022962494 \C,1.1118709948,0.,2.2552798925\C,1.1993921822,0.,3.722221927\C,2.4653 289965,0.,4.3227459781\C,2.6109936651,0.,5.7051891727\C,1.4882580901,0 .,6.5241543748\C,0.2207085509,0.,5.9444064882\C,0.077591387,0.,4.56504 98014\H,-0.9185582551,0.,4.1399365657\H,-0.6615365846,0.,6.5740808912\ H,1.5959864535,0.,7.6021674926\H,3.603017421,0.,6.1415915157\H,3.34735 41818,0.,3.6913852709\H,2.0731055749,0.,1.7447595031\H,-0.9676982081,0 .,1.979081521\H,1.0144033975,0.,-0.4018306879\H,-0.52351193,-0.8775311 305,-0.3866321906\H,-0.52351193,0.8775311305,-0.3866321906\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-349.069674\RMSD=9.136e-09\RMSF=6.027e-06 \Dipole=-0.097595,0.,-0.1785444\Quadrupole=2.4166301,-5.2480922,2.8314 621,0.,0.5224067,0.\PG=CS [SG(C9H8),X(H2)]\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 19 minutes 3.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.2 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:13:04 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273131/Gau-80869.chk" --------------------------------- C9H10 trans beta-methylstyrene Cs --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0015986029,0.,0.0054928718 C,0,0.0092171676,0.,1.5022962494 C,0,1.1118709948,0.,2.2552798925 C,0,1.1993921822,0.,3.722221927 C,0,2.4653289965,0.,4.3227459781 C,0,2.6109936651,0.,5.7051891727 C,0,1.4882580901,0.,6.5241543748 C,0,0.2207085509,0.,5.9444064882 C,0,0.077591387,0.,4.5650498014 H,0,-0.9185582551,0.,4.1399365657 H,0,-0.6615365846,0.,6.5740808912 H,0,1.5959864535,0.,7.6021674926 H,0,3.603017421,0.,6.1415915157 H,0,3.3473541818,0.,3.6913852709 H,0,2.0731055749,0.,1.7447595031 H,0,-0.9676982081,0.,1.979081521 H,0,1.0144033975,0.,-0.4018306879 H,0,-0.52351193,-0.8775311305,-0.3866321906 H,0,-0.52351193,0.8775311305,-0.3866321906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4696 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4012 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4031 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3901 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0847 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3938 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3868 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.6171 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.1285 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.1285 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.1334 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.1334 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.4932 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6201 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 115.7231 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 119.6567 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.7429 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 117.6983 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.5588 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.7927 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.5038 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.7035 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3932 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.0263 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 119.5805 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0935 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.7602 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1464 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3133 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.4017 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.285 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.5019 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.9056 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.5925 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.9945 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.9712 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.0343 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 120.7997 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) -59.2003 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -120.7997 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) 59.2003 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) 0.0 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 0.001599 -0.000000 0.005493 2 6 0 0.009217 -0.000000 1.502296 3 6 0 1.111871 0.000000 2.255280 4 6 0 1.199392 0.000000 3.722222 5 6 0 2.465329 0.000000 4.322746 6 6 0 2.610994 0.000000 5.705189 7 6 0 1.488258 -0.000000 6.524154 8 6 0 0.220709 -0.000000 5.944406 9 6 0 0.077591 -0.000000 4.565050 10 1 0 -0.918558 -0.000000 4.139937 11 1 0 -0.661537 -0.000000 6.574081 12 1 0 1.595986 -0.000000 7.602167 13 1 0 3.603017 0.000000 6.141592 14 1 0 3.347354 0.000000 3.691385 15 1 0 2.073106 0.000000 1.744760 16 1 0 -0.967698 -0.000000 1.979082 17 1 0 1.014403 0.000000 -0.401831 18 1 0 -0.523512 -0.877531 -0.386632 19 1 0 -0.523512 0.877531 -0.386632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496823 0.000000 3 C 2.508834 1.335227 0.000000 4 C 3.904969 2.518846 1.469551 0.000000 5 C 4.970779 3.739976 2.471086 1.401151 0.000000 6 C 6.268611 4.943030 3.761548 2.434087 1.390096 7 C 6.686038 5.235133 4.285435 2.816783 2.408499 8 C 5.942954 4.447142 3.795237 2.428153 2.769134 9 C 4.560190 3.063517 2.530765 1.403138 2.400000 10 H 4.235601 2.796053 2.770302 2.158750 3.388822 11 H 6.601977 5.115947 4.668728 3.405313 3.853024 12 H 7.762186 6.302878 5.368759 3.900162 3.392692 13 H 7.114909 5.868429 4.616192 3.410391 2.145352 14 H 4.977940 3.991900 2.657025 2.148183 1.084705 15 H 2.704846 2.078082 1.088395 2.161882 2.607653 16 H 2.198770 1.087055 2.097831 2.781154 4.156734 17 H 1.091644 2.153160 2.658898 4.128199 4.942349 18 H 1.095246 2.149863 3.228659 4.541051 5.646368 19 H 1.095246 2.149863 3.228659 4.541051 5.646368 6 7 8 9 10 6 C 0.000000 7 C 1.389690 0.000000 8 C 2.402226 1.393840 0.000000 9 C 2.778137 2.414140 1.386761 0.000000 10 H 3.861056 3.387810 2.134020 1.083068 0.000000 11 H 3.385916 2.150374 1.083903 2.140681 2.447676 12 H 2.151457 1.083383 2.153964 3.395528 4.279016 13 H 1.083770 2.149084 3.388052 3.861879 4.944822 14 H 2.144209 3.388336 3.853832 3.384470 4.289430 15 H 3.996790 4.815045 4.590034 3.454868 3.832352 16 H 5.166325 5.166179 4.139579 2.789240 2.161414 17 H 6.312273 6.942176 6.395676 5.054455 4.935989 18 H 6.906915 7.250948 6.434748 5.064636 4.627737 19 H 6.906915 7.250948 6.434748 5.064636 4.627737 11 12 13 14 15 11 H 0.000000 12 H 2.480599 0.000000 13 H 4.286428 2.482228 0.000000 14 H 4.937726 4.285033 2.463509 0.000000 15 H 5.549830 5.876808 4.655401 2.326599 0.000000 16 H 4.605188 6.179933 6.182065 4.642377 3.049819 17 H 7.174407 8.025100 7.036853 4.711377 2.393470 18 H 7.017167 8.311634 7.772774 5.690685 3.472076 19 H 7.017167 8.311634 7.772774 5.690685 3.472076 16 17 18 19 16 H 0.000000 17 H 3.097978 0.000000 18 H 2.562023 1.770727 0.000000 19 H 2.562023 1.770727 1.755062 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694732 -1.051290 -0.000000 2 6 0 2.198304 -1.016927 -0.000000 3 6 0 1.465144 0.099006 0.000000 4 6 0 0.000000 0.212726 0.000000 5 6 0 -0.577807 1.489191 0.000000 6 6 0 -1.957427 1.659536 0.000000 7 6 0 -2.796323 0.551613 0.000000 8 6 0 -2.239318 -0.726093 -0.000000 9 6 0 -0.862739 -0.893835 -0.000000 10 1 0 -0.455493 -1.897422 -0.000000 11 1 0 -2.884656 -1.596946 -0.000000 12 1 0 -3.872239 0.678587 0.000000 13 1 0 -2.376033 2.659199 0.000000 14 1 0 0.069213 2.359794 0.000000 15 1 0 1.992759 1.050965 0.000000 16 1 0 1.704139 -1.985166 -0.000000 17 1 0 4.120089 -0.045925 0.000000 18 1 0 4.077412 -1.583324 0.877531 19 1 0 4.077412 -1.583324 -0.877531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619276 0.8632712 0.7408532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.2618924115 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273131/Gau-80869.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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) = -349.069674040 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 303 NOA= 32 NOB= 32 NVA= 271 NVB= 271 **** Warning!!: The largest alpha MO coefficient is 0.28779479D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1610082095. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 1.52D-14 1.75D-09 XBig12= 2.10D+02 1.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.52D-14 1.75D-09 XBig12= 3.96D+01 1.32D+00. 57 vectors produced by pass 2 Test12= 1.52D-14 1.75D-09 XBig12= 4.64D-01 9.02D-02. 57 vectors produced by pass 3 Test12= 1.52D-14 1.75D-09 XBig12= 1.35D-03 3.75D-03. 57 vectors produced by pass 4 Test12= 1.52D-14 1.75D-09 XBig12= 2.93D-06 2.05D-04. 44 vectors produced by pass 5 Test12= 1.52D-14 1.75D-09 XBig12= 3.80D-09 8.68D-06. 15 vectors produced by pass 6 Test12= 1.52D-14 1.75D-09 XBig12= 4.94D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 1.75D-09 XBig12= 6.73D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 347 with 57 vectors. Isotropic polarizability for W= 0.000000 113.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18498 -10.17639 -10.17498 -10.17450 -10.17350 Alpha occ. eigenvalues -- -10.17339 -10.17319 -10.17238 -10.16973 -0.86411 Alpha occ. eigenvalues -- -0.80535 -0.75536 -0.74992 -0.68607 -0.61778 Alpha occ. eigenvalues -- -0.60230 -0.55500 -0.52197 -0.47153 -0.46455 Alpha occ. eigenvalues -- -0.44281 -0.42520 -0.41904 -0.41240 -0.39087 Alpha occ. eigenvalues -- -0.37839 -0.36419 -0.34785 -0.34127 -0.30033 Alpha occ. eigenvalues -- -0.25851 -0.22482 Alpha virt. eigenvalues -- -0.04157 -0.01458 0.00414 0.01213 0.01563 Alpha virt. eigenvalues -- 0.03243 0.03576 0.03611 0.05226 0.05269 Alpha virt. eigenvalues -- 0.06085 0.06292 0.06422 0.07843 0.08599 Alpha virt. eigenvalues -- 0.09106 0.09438 0.09623 0.10946 0.12307 Alpha virt. eigenvalues -- 0.13499 0.14255 0.14364 0.14405 0.15099 Alpha virt. eigenvalues -- 0.15856 0.16070 0.16281 0.16736 0.17674 Alpha virt. eigenvalues -- 0.18657 0.19141 0.19617 0.20321 0.20428 Alpha virt. eigenvalues -- 0.20865 0.21096 0.21761 0.21876 0.22817 Alpha virt. eigenvalues -- 0.23339 0.24118 0.24828 0.25406 0.26361 Alpha virt. eigenvalues -- 0.26905 0.27652 0.28828 0.29511 0.30363 Alpha virt. eigenvalues -- 0.31798 0.32219 0.32738 0.33934 0.37146 Alpha virt. eigenvalues -- 0.38800 0.41299 0.43520 0.43977 0.46814 Alpha virt. eigenvalues -- 0.47010 0.48821 0.50471 0.51411 0.52260 Alpha virt. eigenvalues -- 0.52593 0.52826 0.53325 0.53548 0.53678 Alpha virt. eigenvalues -- 0.54169 0.54919 0.57149 0.57575 0.58437 Alpha virt. eigenvalues -- 0.59821 0.60130 0.60528 0.61737 0.63308 Alpha virt. eigenvalues -- 0.64111 0.64546 0.64547 0.65446 0.66937 Alpha virt. eigenvalues -- 0.68162 0.69521 0.70164 0.70476 0.72139 Alpha virt. eigenvalues -- 0.73005 0.74765 0.75946 0.77107 0.78144 Alpha virt. eigenvalues -- 0.78157 0.78918 0.80190 0.80904 0.81998 Alpha virt. eigenvalues -- 0.82944 0.83425 0.83835 0.83971 0.86044 Alpha virt. eigenvalues -- 0.86839 0.87166 0.89559 0.93253 0.95799 Alpha virt. eigenvalues -- 0.97419 0.99525 1.01583 1.05075 1.08115 Alpha virt. eigenvalues -- 1.08971 1.10302 1.12139 1.14132 1.16870 Alpha virt. eigenvalues -- 1.18658 1.20960 1.21132 1.22557 1.22785 Alpha virt. eigenvalues -- 1.26113 1.27143 1.29251 1.32451 1.32795 Alpha virt. eigenvalues -- 1.33377 1.33924 1.34725 1.37224 1.37383 Alpha virt. eigenvalues -- 1.40065 1.46184 1.47094 1.48230 1.50254 Alpha virt. eigenvalues -- 1.51755 1.54047 1.57223 1.58646 1.60470 Alpha virt. eigenvalues -- 1.62112 1.65670 1.67112 1.69506 1.72349 Alpha virt. eigenvalues -- 1.77180 1.78198 1.78815 1.81643 1.87146 Alpha virt. eigenvalues -- 1.90319 1.90877 1.93509 2.00052 2.05112 Alpha virt. eigenvalues -- 2.09608 2.16782 2.17819 2.21158 2.21815 Alpha virt. eigenvalues -- 2.24608 2.28714 2.33256 2.33495 2.34600 Alpha virt. eigenvalues -- 2.34799 2.38451 2.50455 2.54433 2.58017 Alpha virt. eigenvalues -- 2.63445 2.64499 2.64609 2.66332 2.67134 Alpha virt. eigenvalues -- 2.69253 2.73506 2.74967 2.76036 2.77155 Alpha virt. eigenvalues -- 2.78307 2.80370 2.82404 2.82533 2.84239 Alpha virt. eigenvalues -- 2.84446 2.87272 2.91099 2.91472 2.98108 Alpha virt. eigenvalues -- 2.98453 3.07053 3.09412 3.09586 3.10057 Alpha virt. eigenvalues -- 3.13229 3.14034 3.18099 3.18494 3.21037 Alpha virt. eigenvalues -- 3.22727 3.24924 3.28782 3.29243 3.30257 Alpha virt. eigenvalues -- 3.31687 3.32779 3.33458 3.34202 3.34260 Alpha virt. eigenvalues -- 3.36702 3.39543 3.44086 3.45440 3.46602 Alpha virt. eigenvalues -- 3.48347 3.49791 3.51695 3.54651 3.55037 Alpha virt. eigenvalues -- 3.56126 3.57787 3.60024 3.62112 3.62660 Alpha virt. eigenvalues -- 3.63270 3.65814 3.69943 3.70331 3.73306 Alpha virt. eigenvalues -- 3.74099 3.75828 3.76551 3.77456 3.78395 Alpha virt. eigenvalues -- 3.83155 3.85856 3.87664 3.91155 3.93026 Alpha virt. eigenvalues -- 3.95182 3.97583 3.99172 4.06776 4.12083 Alpha virt. eigenvalues -- 4.16245 4.20606 4.24348 4.31418 4.43551 Alpha virt. eigenvalues -- 4.54759 4.58426 4.66372 4.80381 4.82762 Alpha virt. eigenvalues -- 5.11103 5.30347 23.66791 23.83776 23.98132 Alpha virt. eigenvalues -- 24.01383 24.04078 24.07879 24.13965 24.15172 Alpha virt. eigenvalues -- 24.26737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424461 0.254505 -0.226530 0.074682 -0.020382 -0.021234 2 C 0.254505 5.403197 0.299728 -0.013569 -0.271011 -0.067718 3 C -0.226530 0.299728 6.217867 -0.909725 0.760151 -0.243075 4 C 0.074682 -0.013569 -0.909725 5.880982 -0.517077 0.377757 5 C -0.020382 -0.271011 0.760151 -0.517077 6.286154 -0.154149 6 C -0.021234 -0.067718 -0.243075 0.377757 -0.154149 5.619877 7 C 0.004579 0.010371 0.027513 -0.306449 0.152119 0.334637 8 C -0.034540 -0.020834 0.157042 0.015458 -0.363844 0.314514 9 C 0.011832 0.265931 -0.348007 0.556265 -0.186690 -0.238893 10 H 0.004939 0.010478 -0.023886 -0.048083 0.014339 -0.006738 11 H 0.000143 0.002318 -0.008571 0.035949 -0.008967 0.023746 12 H -0.000016 -0.000333 0.000817 -0.007031 0.033412 -0.077150 13 H 0.000033 0.000647 0.002249 0.021467 -0.036374 0.401050 14 H 0.000391 0.001995 0.017248 -0.118510 0.460048 -0.054463 15 H -0.013603 -0.050373 0.401209 -0.057116 0.018628 0.014017 16 H -0.051876 0.371166 -0.007915 -0.031893 -0.007628 0.004606 17 H 0.436418 -0.104637 0.010584 0.019247 0.005065 0.000782 18 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 19 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 7 8 9 10 11 12 1 C 0.004579 -0.034540 0.011832 0.004939 0.000143 -0.000016 2 C 0.010371 -0.020834 0.265931 0.010478 0.002318 -0.000333 3 C 0.027513 0.157042 -0.348007 -0.023886 -0.008571 0.000817 4 C -0.306449 0.015458 0.556265 -0.048083 0.035949 -0.007031 5 C 0.152119 -0.363844 -0.186690 0.014339 -0.008967 0.033412 6 C 0.334637 0.314514 -0.238893 -0.006738 0.023746 -0.077150 7 C 5.025435 0.275537 0.187502 0.022399 -0.072498 0.436287 8 C 0.275537 6.277801 -0.511988 -0.104342 0.387818 -0.074796 9 C 0.187502 -0.511988 6.202005 0.451170 -0.025366 0.024880 10 H 0.022399 -0.104342 0.451170 0.607878 -0.006713 -0.000440 11 H -0.072498 0.387818 -0.025366 -0.006713 0.595975 -0.005621 12 H 0.436287 -0.074796 0.024880 -0.000440 -0.005621 0.593905 13 H -0.067206 0.018938 -0.005977 0.000116 -0.000434 -0.005767 14 H 0.027257 -0.008265 0.000225 -0.000506 0.000106 -0.000425 15 H 0.000297 -0.004465 -0.011674 -0.000142 0.000029 -0.000002 16 H -0.002257 0.010046 0.011990 0.002820 0.000044 -0.000000 17 H 0.000007 -0.000580 -0.004075 0.000001 0.000000 0.000000 18 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 19 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000033 0.000391 -0.013603 -0.051876 0.436418 0.383042 2 C 0.000647 0.001995 -0.050373 0.371166 -0.104637 -0.007416 3 C 0.002249 0.017248 0.401209 -0.007915 0.010584 -0.011348 4 C 0.021467 -0.118510 -0.057116 -0.031893 0.019247 -0.005505 5 C -0.036374 0.460048 0.018628 -0.007628 0.005065 -0.000573 6 C 0.401050 -0.054463 0.014017 0.004606 0.000782 0.000047 7 C -0.067206 0.027257 0.000297 -0.002257 0.000007 -0.000034 8 C 0.018938 -0.008265 -0.004465 0.010046 -0.000580 0.000266 9 C -0.005977 0.000225 -0.011674 0.011990 -0.004075 0.002539 10 H 0.000116 -0.000506 -0.000142 0.002820 0.000001 0.000011 11 H -0.000434 0.000106 0.000029 0.000044 0.000000 0.000000 12 H -0.005767 -0.000425 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.595189 -0.006470 -0.000054 0.000000 -0.000000 0.000000 14 H -0.006470 0.592720 0.007463 0.000088 -0.000011 0.000001 15 H -0.000054 0.007463 0.607329 0.009379 0.008214 -0.000054 16 H 0.000000 0.000088 0.009379 0.614636 0.006448 -0.002075 17 H -0.000000 -0.000011 0.008214 0.006448 0.564209 -0.027407 18 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 0.582709 19 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 -0.040677 19 1 C 0.383042 2 C -0.007416 3 C -0.011348 4 C -0.005505 5 C -0.000573 6 C 0.000047 7 C -0.000034 8 C 0.000266 9 C 0.002539 10 H 0.000011 11 H 0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000001 15 H -0.000054 16 H -0.002075 17 H -0.027407 18 H -0.040677 19 H 0.582709 Mulliken charges: 1 1 C -0.609887 2 C -0.077031 3 C -0.104003 4 C 1.038657 5 C -0.162647 6 C -0.227659 7 C -0.055462 8 C -0.334031 9 C -0.384207 10 H 0.076687 11 H 0.082042 12 H 0.082281 13 H 0.082593 14 H 0.081108 15 H 0.070970 16 H 0.074496 17 H 0.113141 18 H 0.126476 19 H 0.126476 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243794 2 C -0.002535 3 C -0.033032 4 C 1.038657 5 C -0.081539 6 C -0.145066 7 C 0.026819 8 C -0.251989 9 C -0.307520 APT charges: 1 1 C 0.052429 2 C 0.034272 3 C -0.008025 4 C 0.105728 5 C -0.086695 6 C 0.004825 7 C -0.083469 8 C -0.014592 9 C -0.085414 10 H 0.035951 11 H 0.024925 12 H 0.031191 13 H 0.025646 14 H 0.031098 15 H 0.004923 16 H 0.012482 17 H -0.017127 18 H -0.034074 19 H -0.034074 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032845 2 C 0.046754 3 C -0.003102 4 C 0.105728 5 C -0.055598 6 C 0.030471 7 C -0.052278 8 C 0.010333 9 C -0.049463 Electronic spatial extent (au): = 1546.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4493 Y= -0.2561 Z= -0.0000 Tot= 0.5172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8529 YY= -49.3603 ZZ= -59.6949 XY= -0.7122 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7832 YY= 3.2757 ZZ= -7.0589 XY= -0.7122 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6564 YYY= 1.0996 ZZZ= -0.0000 XYY= -0.5300 XXY= -1.7467 XXZ= -0.0000 XZZ= 5.1925 YZZ= -2.0520 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1561.5656 YYYY= -434.0280 ZZZZ= -79.1302 XXXY= 170.4230 XXXZ= -0.0000 YYYX= 175.1647 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -327.3278 XXZZ= -305.3617 YYZZ= -97.1684 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 61.8342 N-N= 3.882618924115D+02 E-N=-1.585562212833D+03 KE= 3.474821826689D+02 Symmetry A' KE= 3.369763752105D+02 Symmetry A" KE= 1.050580745843D+01 Exact polarizability: 162.454 -21.395 114.095 0.000 -0.000 64.818 Approx polarizability: 230.782 -29.833 193.656 -0.000 -0.000 100.559 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 --- -7.7165 -3.5964 -2.2014 -0.0002 0.0002 0.0002 Low frequencies --- 6.6338 122.4761 153.3807 Diagonal vibrational polarizability: 1.7629492 1.0979304 56.8775032 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 5.2632 122.4752 153.3806 Red. masses -- 2.0076 2.4190 3.2766 Frc consts -- 0.0000 0.0214 0.0454 IR Inten -- 0.0491 1.6323 0.4773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.20 0.10 0.24 -0.00 2 6 0.00 -0.00 -0.15 0.00 -0.00 -0.14 0.08 -0.06 0.00 3 6 -0.00 -0.00 0.16 -0.00 -0.00 -0.07 -0.05 -0.15 -0.00 4 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.14 -0.04 -0.15 0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.10 0.07 -0.10 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.09 0.04 -0.00 7 6 0.00 0.00 -0.08 -0.00 0.00 0.15 -0.01 0.12 -0.00 8 6 -0.00 0.00 0.03 -0.00 0.00 0.06 -0.13 0.06 -0.00 9 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.08 -0.14 -0.08 0.00 10 1 -0.00 -0.00 0.25 -0.00 -0.00 -0.10 -0.22 -0.11 -0.00 11 1 -0.00 0.00 0.07 -0.00 0.00 0.13 -0.21 0.13 -0.00 12 1 0.00 0.00 -0.15 0.00 0.00 0.29 0.00 0.21 -0.00 13 1 0.00 0.00 -0.18 0.00 0.00 0.09 0.19 0.08 -0.00 14 1 0.00 -0.00 -0.02 0.00 -0.00 -0.15 0.15 -0.16 0.00 15 1 -0.00 -0.00 0.46 -0.00 -0.00 0.17 -0.10 -0.12 -0.00 16 1 0.00 -0.00 -0.51 0.00 -0.00 -0.40 0.23 -0.14 0.00 17 1 -0.00 0.00 0.29 -0.00 0.00 0.54 -0.13 0.34 -0.00 18 1 -0.06 -0.27 -0.19 -0.23 -0.20 0.18 0.22 0.33 0.00 19 1 0.06 0.27 -0.19 0.23 0.20 0.18 0.22 0.33 -0.00 4 5 6 A" A" A' Frequencies -- 195.9328 286.2072 350.2503 Red. masses -- 1.2238 2.9508 3.6857 Frc consts -- 0.0277 0.1424 0.2664 IR Inten -- 0.6683 0.1625 0.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.25 -0.16 0.00 2 6 0.00 -0.00 -0.12 0.00 0.00 0.09 0.22 0.14 -0.00 3 6 -0.00 -0.00 0.01 0.00 -0.00 0.28 0.08 0.08 -0.00 4 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.02 -0.05 -0.00 5 6 0.00 -0.00 0.03 0.00 -0.00 -0.16 -0.08 -0.06 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.05 -0.08 -0.00 0.00 7 6 -0.00 0.00 -0.02 -0.00 0.00 0.16 -0.14 0.04 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.13 0.05 0.00 9 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.17 -0.11 0.00 0.00 10 1 -0.00 -0.00 0.06 -0.00 -0.00 -0.25 -0.18 -0.03 0.00 11 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.13 0.05 0.00 12 1 -0.00 0.00 -0.05 -0.00 0.00 0.39 -0.14 0.07 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.02 0.00 14 1 0.00 -0.00 0.04 0.00 -0.00 -0.23 -0.10 -0.04 0.00 15 1 -0.00 -0.00 0.13 -0.00 0.00 0.51 -0.06 0.16 -0.00 16 1 0.00 -0.00 -0.25 0.00 0.00 -0.13 0.17 0.16 0.00 17 1 0.00 0.00 -0.43 0.00 -0.00 -0.39 0.56 -0.29 0.00 18 1 -0.10 0.46 0.36 0.16 0.19 -0.04 0.08 -0.29 -0.00 19 1 0.10 -0.46 0.36 -0.16 -0.19 -0.04 0.08 -0.29 0.00 7 8 9 A" A' A" Frequencies -- 410.3752 412.4782 506.6745 Red. masses -- 2.8573 3.9217 2.6725 Frc consts -- 0.2835 0.3931 0.4042 IR Inten -- 0.0084 0.2998 5.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 -0.01 0.00 0.00 -0.00 0.01 2 6 0.00 -0.00 -0.01 -0.08 0.25 -0.00 -0.00 0.00 -0.08 3 6 0.00 -0.00 -0.01 -0.07 0.21 -0.00 -0.00 0.00 -0.06 4 6 0.00 0.00 0.00 -0.03 -0.15 -0.00 -0.00 -0.00 0.28 5 6 -0.00 0.00 0.21 0.10 -0.14 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.20 0.16 -0.00 -0.00 0.00 0.00 -0.12 7 6 -0.00 -0.00 -0.01 0.12 0.04 -0.00 0.00 -0.00 0.18 8 6 0.00 0.00 0.21 -0.01 -0.03 0.00 0.00 -0.00 -0.12 9 6 0.00 0.00 -0.20 -0.03 -0.18 -0.00 -0.00 -0.00 0.01 10 1 0.00 0.00 -0.47 -0.09 -0.20 -0.00 -0.00 -0.00 -0.32 11 1 0.00 -0.00 0.44 -0.13 0.06 0.00 -0.00 0.00 -0.46 12 1 -0.00 -0.00 -0.04 0.13 0.12 -0.00 0.00 0.00 0.25 13 1 -0.00 -0.00 -0.46 0.23 0.03 -0.00 0.00 0.00 -0.43 14 1 -0.00 0.00 0.45 0.23 -0.23 0.00 0.00 -0.00 -0.29 15 1 0.00 -0.00 -0.00 -0.23 0.30 0.00 -0.00 0.00 -0.31 16 1 0.00 -0.00 0.01 -0.20 0.32 -0.00 -0.00 0.00 0.18 17 1 -0.00 0.00 0.01 0.11 -0.12 0.00 0.00 -0.00 0.14 18 1 -0.02 -0.00 0.01 -0.26 -0.12 -0.00 -0.15 -0.03 0.06 19 1 0.02 0.00 0.01 -0.26 -0.12 0.00 0.15 0.03 0.06 10 11 12 A' A' A" Frequencies -- 627.8810 636.9169 700.8425 Red. masses -- 4.9526 6.4006 1.8629 Frc consts -- 1.1504 1.5298 0.5391 IR Inten -- 4.7586 0.0009 29.3680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.06 -0.04 -0.00 -0.01 -0.04 -0.00 0.00 -0.00 0.02 3 6 0.26 0.12 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.02 4 6 0.25 -0.05 0.00 0.00 -0.14 0.00 -0.00 -0.00 -0.10 5 6 0.03 -0.22 0.00 -0.26 -0.19 -0.00 -0.00 0.00 0.09 6 6 0.01 -0.19 -0.00 -0.23 0.26 0.00 -0.00 0.00 -0.15 7 6 -0.25 0.04 0.00 -0.00 0.14 -0.00 0.00 0.00 0.09 8 6 -0.04 0.14 -0.00 0.29 0.22 0.00 0.00 0.00 -0.15 9 6 0.01 0.12 0.00 0.22 -0.22 -0.00 0.00 -0.00 0.07 10 1 -0.24 0.02 -0.00 0.04 -0.29 -0.00 0.00 -0.00 0.51 11 1 0.12 0.02 -0.00 0.17 0.31 -0.00 0.00 0.00 0.13 12 1 -0.25 0.09 0.00 -0.05 -0.29 -0.00 0.00 -0.00 0.60 13 1 0.26 -0.08 -0.00 -0.06 0.33 0.00 -0.00 0.00 0.11 14 1 -0.13 -0.10 -0.00 -0.14 -0.27 -0.00 -0.00 0.00 0.51 15 1 0.34 0.06 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 16 1 -0.26 0.07 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.09 17 1 -0.38 0.14 -0.00 -0.06 0.02 -0.00 0.00 -0.00 -0.03 18 1 -0.03 0.14 0.01 0.02 0.02 0.00 0.05 0.00 -0.02 19 1 -0.03 0.14 -0.01 0.02 0.02 -0.00 -0.05 -0.00 -0.02 13 14 15 A" A" A' Frequencies -- 749.2046 831.0655 834.8212 Red. masses -- 1.5309 1.6791 3.2722 Frc consts -- 0.5063 0.6833 1.3436 IR Inten -- 47.8806 0.9416 0.8717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 -0.00 -0.04 -0.01 -0.04 0.00 2 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.09 -0.01 -0.08 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.16 0.25 0.13 -0.00 4 6 -0.00 0.00 0.12 0.00 0.00 -0.13 0.02 0.01 0.00 5 6 0.00 -0.00 -0.08 -0.00 0.00 -0.02 -0.04 0.09 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.07 0.15 0.00 7 6 -0.00 0.00 -0.10 0.00 0.00 0.07 0.10 0.00 -0.00 8 6 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.13 -0.15 -0.00 9 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.05 -0.07 -0.16 -0.00 10 1 -0.00 -0.00 0.11 -0.00 -0.00 -0.09 -0.08 -0.17 0.00 11 1 -0.00 0.00 0.47 -0.00 -0.00 -0.36 -0.34 -0.00 0.00 12 1 0.00 0.00 0.44 0.00 0.00 -0.30 0.10 0.03 0.00 13 1 0.00 -0.00 0.50 -0.00 0.00 -0.01 -0.22 0.09 -0.00 14 1 0.00 -0.00 0.16 0.00 0.00 0.37 0.00 0.06 -0.00 15 1 0.00 0.00 -0.29 0.00 0.00 -0.36 0.37 0.07 0.00 16 1 -0.00 0.00 0.31 -0.00 0.00 0.52 -0.29 0.07 -0.00 17 1 -0.00 0.00 0.10 -0.00 0.00 0.13 -0.41 0.13 -0.00 18 1 -0.17 -0.00 0.05 -0.26 0.00 0.08 0.22 0.17 0.02 19 1 0.17 0.00 0.05 0.26 -0.00 0.08 0.22 0.17 -0.02 16 17 18 A" A" A' Frequencies -- 848.0371 922.7058 955.9698 Red. masses -- 1.2864 1.4973 1.9053 Frc consts -- 0.5451 0.7511 1.0259 IR Inten -- 0.1568 0.6256 17.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.16 -0.11 -0.00 2 6 -0.00 0.00 -0.03 0.00 0.00 0.02 -0.12 -0.02 0.00 3 6 -0.00 -0.00 0.05 0.00 -0.00 -0.04 -0.08 0.08 -0.00 4 6 -0.00 0.00 -0.03 0.00 -0.00 0.10 -0.06 0.01 0.00 5 6 0.00 -0.00 0.07 0.00 0.00 -0.11 -0.01 -0.04 -0.00 6 6 0.00 -0.00 0.07 -0.00 0.00 0.00 0.04 -0.06 -0.00 7 6 -0.00 0.00 0.03 0.00 -0.00 0.09 0.02 -0.00 0.00 8 6 0.00 0.00 -0.06 -0.00 -0.00 0.01 0.04 0.04 0.00 9 6 0.00 0.00 -0.08 -0.00 -0.00 -0.11 -0.00 0.04 -0.00 10 1 0.00 0.00 0.55 0.00 -0.00 0.51 -0.01 0.04 0.00 11 1 0.00 0.00 0.39 -0.00 -0.00 -0.04 0.08 0.02 -0.00 12 1 -0.00 -0.00 -0.12 -0.00 -0.00 -0.56 0.02 0.01 -0.00 13 1 0.00 -0.00 -0.50 -0.00 0.00 0.01 0.09 -0.04 0.00 14 1 0.00 -0.00 -0.42 -0.00 0.00 0.57 -0.00 -0.05 0.00 15 1 -0.00 0.00 -0.13 0.00 -0.00 -0.06 -0.18 0.13 0.00 16 1 -0.00 0.00 0.20 0.00 -0.00 -0.21 -0.42 0.13 -0.00 17 1 0.00 -0.00 0.05 0.00 -0.00 -0.02 -0.34 0.11 0.00 18 1 -0.10 0.00 0.03 0.06 -0.00 -0.02 0.47 0.20 0.05 19 1 0.10 -0.00 0.03 -0.06 0.00 -0.02 0.47 0.20 -0.05 19 20 21 A" A" A" Frequencies -- 973.0492 987.2207 999.4868 Red. masses -- 1.3747 1.2290 1.1449 Frc consts -- 0.7669 0.7057 0.6739 IR Inten -- 0.0487 11.4587 26.6875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.03 3 6 0.00 -0.00 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.07 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 5 6 0.00 0.00 0.09 -0.00 -0.00 -0.02 0.00 0.00 -0.03 6 6 -0.00 0.00 -0.10 0.00 -0.00 0.07 -0.00 0.00 0.04 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.04 8 6 -0.00 -0.00 0.09 0.00 0.00 0.07 -0.00 -0.00 0.04 9 6 0.00 -0.00 -0.08 -0.00 0.00 -0.03 0.00 -0.00 -0.03 10 1 0.00 -0.00 0.45 -0.00 0.00 0.18 0.00 -0.00 0.20 11 1 -0.00 -0.00 -0.52 0.00 0.00 -0.43 -0.00 -0.00 -0.28 12 1 -0.00 -0.00 -0.03 0.00 -0.00 0.47 -0.00 -0.00 0.26 13 1 -0.00 0.00 0.53 0.00 -0.00 -0.41 -0.00 0.00 -0.26 14 1 0.00 0.00 -0.46 -0.00 -0.00 0.16 0.00 0.00 0.20 15 1 0.00 -0.00 -0.01 -0.00 0.00 -0.46 0.00 -0.00 0.65 16 1 0.00 -0.00 0.02 -0.00 0.00 -0.36 0.00 -0.00 0.51 17 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.02 0.00 0.01 0.05 0.01 -0.01 -0.07 -0.01 0.01 19 1 0.02 -0.00 0.01 -0.05 -0.01 -0.01 0.07 0.01 0.01 22 23 24 A' A' A" Frequencies -- 1019.2629 1050.4865 1066.8344 Red. masses -- 6.0976 2.1634 1.5407 Frc consts -- 3.7323 1.4066 1.0331 IR Inten -- 0.0741 1.9128 0.2377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.15 2 6 0.03 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.15 3 6 0.05 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 0.04 4 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.23 -0.32 -0.00 -0.04 0.07 0.00 0.00 0.00 0.00 6 6 -0.02 0.07 -0.00 -0.00 -0.18 -0.00 0.00 0.00 -0.00 7 6 0.37 -0.05 -0.00 0.15 -0.02 0.00 -0.00 -0.00 0.00 8 6 -0.05 -0.06 0.00 0.04 0.18 0.00 0.00 -0.00 0.00 9 6 -0.13 0.36 -0.00 -0.06 -0.06 -0.00 0.00 0.00 -0.00 10 1 -0.01 0.42 0.00 -0.39 -0.19 0.00 0.00 0.00 0.02 11 1 -0.05 -0.05 -0.00 -0.27 0.42 -0.00 0.00 -0.00 -0.01 12 1 0.38 -0.04 0.00 0.16 -0.04 0.00 -0.00 -0.00 -0.00 13 1 0.01 0.07 -0.00 -0.36 -0.34 0.00 0.00 0.00 0.00 14 1 -0.18 -0.38 0.00 -0.32 0.27 -0.00 0.00 -0.00 -0.00 15 1 0.03 -0.00 0.00 0.06 -0.02 -0.00 -0.00 0.00 -0.11 16 1 0.06 -0.02 0.00 0.03 -0.01 0.00 -0.00 0.00 0.30 17 1 0.05 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.32 18 1 -0.09 -0.03 -0.01 -0.04 -0.02 -0.01 0.58 -0.10 -0.18 19 1 -0.09 -0.03 0.01 -0.04 -0.02 0.01 -0.58 0.10 -0.18 25 26 27 A' A' A' Frequencies -- 1096.7944 1123.1048 1183.0500 Red. masses -- 1.7936 1.9356 1.1312 Frc consts -- 1.2713 1.4385 0.9328 IR Inten -- 3.2941 1.3118 0.1583 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.00 -0.12 -0.11 -0.00 -0.00 -0.00 -0.00 2 6 -0.09 -0.05 -0.00 0.19 0.07 0.00 0.01 0.00 0.00 3 6 -0.00 0.03 0.00 -0.01 -0.05 -0.00 -0.01 -0.01 -0.00 4 6 -0.01 0.08 0.00 -0.03 0.00 -0.00 0.01 -0.00 0.00 5 6 -0.10 -0.05 -0.00 -0.06 0.01 0.00 0.01 -0.01 -0.00 6 6 0.05 -0.07 -0.00 0.04 -0.04 0.00 -0.05 -0.02 0.00 7 6 0.01 0.09 -0.00 -0.00 0.04 -0.00 0.01 0.07 -0.00 8 6 -0.05 -0.05 0.00 -0.02 -0.01 -0.00 0.04 -0.03 0.00 9 6 0.08 -0.07 -0.00 0.06 -0.01 0.00 -0.01 -0.00 -0.00 10 1 0.38 0.04 0.00 0.35 0.11 -0.00 -0.15 -0.06 0.00 11 1 -0.22 0.07 -0.00 -0.10 0.05 -0.00 0.36 -0.27 -0.00 12 1 0.06 0.55 -0.00 0.03 0.30 0.00 0.08 0.65 0.00 13 1 0.29 0.02 0.00 0.14 -0.00 0.00 -0.50 -0.20 -0.00 14 1 -0.36 0.14 -0.00 -0.25 0.15 0.00 0.15 -0.11 0.00 15 1 0.22 -0.10 -0.00 -0.26 0.09 0.00 -0.03 0.01 0.00 16 1 0.06 -0.13 0.00 0.17 0.08 -0.00 -0.01 0.01 -0.00 17 1 0.32 -0.06 -0.00 -0.63 0.11 0.00 -0.01 0.00 0.00 18 1 -0.04 -0.08 -0.03 0.07 0.14 0.06 0.00 0.00 0.00 19 1 -0.04 -0.08 0.03 0.07 0.14 -0.06 0.00 0.00 -0.00 28 29 30 A' A' A' Frequencies -- 1206.4007 1230.9551 1305.1835 Red. masses -- 1.1601 2.3189 2.8080 Frc consts -- 0.9948 2.0702 2.8183 IR Inten -- 0.3586 0.6839 2.5538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.04 0.01 0.00 -0.01 -0.08 0.00 2 6 -0.00 -0.00 -0.00 -0.05 0.02 -0.00 -0.01 0.08 -0.00 3 6 0.02 0.02 0.00 -0.09 -0.06 0.00 -0.15 0.01 0.00 4 6 -0.05 0.02 0.00 0.25 -0.10 0.00 0.16 0.20 0.00 5 6 0.05 -0.04 0.00 0.03 0.01 -0.00 0.09 -0.11 0.00 6 6 -0.04 -0.03 -0.00 -0.05 0.06 0.00 -0.12 -0.02 0.00 7 6 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.02 0.09 0.00 8 6 -0.03 0.04 -0.00 -0.10 -0.03 0.00 0.05 -0.10 -0.00 9 6 0.04 0.01 0.00 0.09 0.04 -0.00 -0.07 -0.05 -0.00 10 1 0.47 0.19 -0.00 0.12 0.04 0.00 -0.33 -0.16 -0.00 11 1 -0.37 0.29 0.00 -0.39 0.18 -0.00 -0.30 0.16 -0.00 12 1 -0.02 -0.04 -0.00 0.02 0.07 -0.00 -0.01 -0.18 -0.00 13 1 -0.38 -0.17 0.00 -0.38 -0.07 0.00 0.11 0.08 0.00 14 1 0.45 -0.34 0.00 -0.26 0.24 0.00 0.03 -0.06 0.00 15 1 0.11 -0.03 -0.00 -0.52 0.16 -0.00 0.26 -0.21 -0.00 16 1 0.06 -0.04 0.00 -0.28 0.14 0.00 0.53 -0.20 -0.00 17 1 -0.01 0.00 -0.00 0.09 -0.01 -0.00 -0.20 0.01 -0.00 18 1 0.00 0.01 0.00 0.02 -0.01 -0.01 0.11 0.11 0.06 19 1 0.00 0.01 -0.00 0.02 -0.01 0.01 0.11 0.11 -0.06 31 32 33 A' A' A' Frequencies -- 1339.4187 1353.3343 1372.1747 Red. masses -- 1.4262 1.9460 1.2871 Frc consts -- 1.5075 2.0999 1.4279 IR Inten -- 1.0873 0.2652 1.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 -0.06 -0.06 -0.00 -0.01 0.09 -0.00 -0.03 0.08 -0.00 3 6 -0.01 0.13 0.00 -0.07 -0.03 0.00 -0.03 -0.01 0.00 4 6 0.02 -0.07 0.00 0.03 -0.04 0.00 -0.00 -0.09 0.00 5 6 -0.02 0.02 0.00 -0.11 0.05 0.00 0.05 -0.02 0.00 6 6 0.04 0.03 0.00 0.07 0.04 0.00 0.02 0.02 0.00 7 6 -0.00 -0.04 -0.00 -0.01 -0.13 -0.00 0.01 0.04 -0.00 8 6 -0.04 0.03 -0.00 -0.08 0.04 -0.00 -0.02 0.03 -0.00 9 6 0.02 0.01 -0.00 0.13 0.04 -0.00 -0.05 -0.01 -0.00 10 1 -0.01 -0.00 -0.00 -0.40 -0.19 -0.00 0.37 0.16 -0.00 11 1 0.10 -0.08 -0.00 -0.09 0.04 -0.00 0.25 -0.18 -0.00 12 1 -0.00 -0.00 -0.00 0.03 0.28 -0.00 -0.03 -0.24 -0.00 13 1 -0.13 -0.04 0.00 0.04 0.02 0.00 -0.28 -0.10 0.00 14 1 -0.03 0.03 0.00 0.26 -0.23 0.00 -0.36 0.27 0.00 15 1 -0.20 0.24 -0.00 0.57 -0.39 -0.00 0.49 -0.30 -0.00 16 1 0.76 -0.48 -0.00 0.05 0.06 -0.00 0.06 0.03 -0.00 17 1 -0.03 -0.02 -0.00 -0.05 -0.00 -0.00 0.01 -0.02 -0.00 18 1 0.10 0.03 -0.01 0.06 0.09 0.05 0.06 0.09 0.04 19 1 0.10 0.03 0.01 0.06 0.09 -0.05 0.06 0.09 -0.04 34 35 36 A' A" A' Frequencies -- 1414.8652 1477.7168 1481.4235 Red. masses -- 1.2510 1.0441 1.7373 Frc consts -- 1.4755 1.3433 2.2464 IR Inten -- 2.1787 7.1685 11.8750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.04 -0.00 2 6 0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.04 0.02 -0.00 3 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.04 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.05 0.00 6 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.12 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 0.00 8 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.01 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.04 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.12 0.14 -0.00 11 1 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.19 0.23 -0.00 12 1 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.07 0.47 -0.00 13 1 0.04 0.01 0.00 -0.00 -0.00 0.00 0.34 0.20 0.00 14 1 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.13 0.00 15 1 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.05 -0.02 0.00 16 1 -0.05 0.05 -0.00 -0.00 0.00 0.04 0.09 -0.05 0.00 17 1 0.46 -0.23 -0.00 -0.00 0.00 0.71 0.23 -0.12 0.00 18 1 0.53 0.04 -0.25 0.32 0.37 0.05 -0.07 0.32 0.24 19 1 0.53 0.04 0.25 -0.32 -0.37 0.05 -0.07 0.32 -0.24 37 38 39 A' A' A' Frequencies -- 1494.2073 1531.9331 1614.2728 Red. masses -- 1.2065 2.1606 4.9733 Frc consts -- 1.5871 2.9875 7.6356 IR Inten -- 5.1388 12.1410 1.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 2 6 0.01 -0.02 -0.00 -0.02 0.02 -0.00 -0.05 0.04 -0.00 3 6 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.04 -0.00 0.00 4 6 0.00 0.06 -0.00 0.14 0.00 -0.00 -0.03 -0.26 0.00 5 6 -0.04 -0.01 0.00 -0.07 0.10 -0.00 -0.10 0.19 -0.00 6 6 0.05 -0.01 0.00 -0.11 -0.09 -0.00 -0.06 -0.19 0.00 7 6 0.00 0.05 0.00 0.10 0.00 0.00 0.04 0.35 -0.00 8 6 -0.05 0.00 -0.00 -0.11 0.12 0.00 0.05 -0.21 0.00 9 6 0.03 -0.02 -0.00 -0.07 -0.09 0.00 0.11 0.16 -0.00 10 1 -0.06 -0.07 -0.00 0.44 0.10 0.00 -0.32 -0.01 -0.00 11 1 0.09 -0.11 -0.00 0.42 -0.27 -0.00 -0.25 -0.01 0.00 12 1 -0.03 -0.22 -0.00 0.12 -0.06 -0.00 -0.06 -0.51 -0.00 13 1 -0.12 -0.09 0.00 0.42 0.12 -0.00 0.21 -0.09 -0.00 14 1 0.04 -0.08 0.00 0.40 -0.24 -0.00 0.32 -0.11 0.00 15 1 -0.16 0.08 0.00 -0.07 0.01 -0.00 0.11 -0.05 -0.00 16 1 -0.06 0.01 0.00 0.00 0.01 0.00 0.13 -0.05 0.00 17 1 0.39 -0.20 0.00 -0.03 0.01 0.00 -0.05 0.02 0.00 18 1 -0.11 0.46 0.32 0.01 -0.02 -0.01 0.02 -0.03 -0.02 19 1 -0.11 0.46 -0.32 0.01 -0.02 0.01 0.02 -0.03 0.02 40 41 42 A' A' A' Frequencies -- 1639.4579 1707.6106 3007.6729 Red. masses -- 5.2893 5.2391 1.0372 Frc consts -- 8.3763 9.0009 5.5279 IR Inten -- 9.7449 5.8941 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.05 0.03 -0.00 -0.05 0.02 -0.00 2 6 -0.01 0.01 -0.00 0.30 -0.30 0.00 -0.00 -0.00 -0.00 3 6 0.04 -0.01 0.00 -0.30 0.31 -0.00 0.00 0.00 -0.00 4 6 -0.21 0.02 -0.00 0.04 -0.09 -0.00 -0.00 0.00 0.00 5 6 0.27 -0.10 0.00 0.03 0.02 0.00 0.00 -0.00 -0.00 6 6 -0.27 -0.04 -0.00 -0.05 -0.02 0.00 -0.00 0.00 -0.00 7 6 0.14 0.00 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 8 6 -0.26 0.09 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 9 6 0.30 0.04 0.00 0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 -0.24 -0.00 0.02 0.04 -0.00 0.00 -0.00 0.00 11 1 0.22 -0.28 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 12 1 0.15 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 13 1 0.29 0.20 0.00 0.05 0.03 0.00 0.00 -0.00 -0.00 14 1 -0.26 0.29 -0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.00 15 1 -0.02 0.02 0.00 0.48 -0.08 0.00 -0.01 -0.01 -0.00 16 1 0.04 -0.02 0.00 -0.50 0.06 -0.00 0.01 0.02 0.00 17 1 -0.01 0.00 0.00 0.17 -0.07 -0.00 0.15 0.38 -0.00 18 1 0.01 -0.01 -0.01 -0.15 0.08 0.08 0.21 -0.31 0.52 19 1 0.01 -0.01 0.01 -0.15 0.08 -0.08 0.21 -0.31 -0.52 43 44 45 A" A' A' Frequencies -- 3045.3973 3088.2982 3113.7210 Red. masses -- 1.0990 1.0987 1.0885 Frc consts -- 6.0054 6.1738 6.2181 IR Inten -- 18.1383 13.0350 10.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.01 -0.09 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 15 1 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.46 0.84 0.00 16 1 0.00 0.00 0.00 -0.09 -0.18 0.00 -0.12 -0.23 -0.00 17 1 -0.00 -0.00 -0.02 0.34 0.83 -0.00 -0.00 -0.01 0.00 18 1 0.25 -0.35 0.56 -0.10 0.12 -0.23 0.01 -0.01 0.01 19 1 -0.25 0.35 0.56 -0.10 0.12 0.23 0.01 -0.01 -0.01 46 47 48 A' A' A' Frequencies -- 3133.1605 3153.8182 3160.6993 Red. masses -- 1.0873 1.0861 1.0866 Frc consts -- 6.2889 6.3651 6.3958 IR Inten -- 27.1984 8.5662 0.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 6 -0.01 -0.02 -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 0.00 0.00 0.00 -0.04 -0.05 -0.00 0.02 0.03 0.00 6 6 0.00 -0.00 0.00 -0.02 0.04 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.03 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.04 -0.05 -0.00 9 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.00 10 1 0.04 -0.10 -0.00 0.04 -0.09 0.00 0.14 -0.34 0.00 11 1 0.02 0.02 -0.00 0.14 0.19 -0.00 0.43 0.58 0.00 12 1 -0.00 0.00 0.00 -0.27 0.03 -0.00 -0.40 0.05 0.00 13 1 -0.00 0.01 0.00 0.19 -0.47 -0.00 0.00 -0.00 0.00 14 1 -0.03 -0.04 0.00 0.46 0.62 -0.00 -0.25 -0.33 0.00 15 1 0.13 0.23 -0.00 0.03 0.05 -0.00 -0.02 -0.03 0.00 16 1 0.43 0.83 0.00 0.00 0.01 0.00 -0.04 -0.07 -0.00 17 1 0.07 0.16 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 18 1 -0.02 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3170.4732 3179.3529 3187.1844 Red. masses -- 1.0905 1.0925 1.0971 Frc consts -- 6.4583 6.5064 6.5660 IR Inten -- 13.5858 28.6456 13.0621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.02 -0.05 0.00 0.02 -0.04 -0.00 -0.01 0.03 -0.00 7 6 -0.04 0.01 -0.00 0.03 -0.00 0.00 -0.06 0.01 0.00 8 6 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 -0.03 -0.04 -0.00 9 6 -0.01 0.03 -0.00 0.02 -0.06 0.00 0.02 -0.03 0.00 10 1 0.14 -0.34 -0.00 -0.28 0.67 -0.00 -0.16 0.38 0.00 11 1 0.19 0.26 0.00 0.17 0.23 -0.00 0.29 0.39 0.00 12 1 0.47 -0.06 0.00 -0.36 0.04 0.00 0.63 -0.07 0.00 13 1 -0.23 0.55 0.00 -0.18 0.43 0.00 0.16 -0.38 -0.00 14 1 0.25 0.33 -0.00 0.11 0.14 0.00 -0.08 -0.11 -0.00 15 1 0.01 0.02 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 16 1 -0.02 -0.04 -0.00 0.04 0.07 0.00 0.02 0.03 0.00 17 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.532404 2090.584262 2436.030843 X 0.961380 0.275224 0.000000 Y -0.275224 0.961380 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24293 0.04143 0.03556 Rotational constants (GHZ): 5.06193 0.86327 0.74085 Zero-point vibrational energy 421435.4 (Joules/Mol) 100.72549 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.57 176.21 220.68 281.90 411.79 (Kelvin) 503.93 590.44 593.46 728.99 903.38 916.38 1008.36 1077.94 1195.72 1201.12 1220.14 1327.57 1375.43 1400.00 1420.39 1438.04 1466.49 1511.42 1534.94 1578.04 1615.90 1702.15 1735.74 1771.07 1877.87 1927.12 1947.15 1974.25 2035.68 2126.10 2131.44 2149.83 2204.11 2322.58 2358.81 2456.87 4327.37 4381.65 4443.37 4479.95 4507.92 4537.64 4547.54 4561.60 4574.38 4585.65 Zero-point correction= 0.160516 (Hartree/Particle) Thermal correction to Energy= 0.168962 Thermal correction to Enthalpy= 0.169907 Thermal correction to Gibbs Free Energy= 0.124974 Sum of electronic and zero-point Energies= -348.909158 Sum of electronic and thermal Energies= -348.900712 Sum of electronic and thermal Enthalpies= -348.899767 Sum of electronic and thermal Free Energies= -348.944700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.026 31.553 94.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.986 Vibrational 104.248 25.591 25.369 Vibration 1 0.593 1.987 9.286 Vibration 2 0.610 1.930 3.061 Vibration 3 0.619 1.899 2.630 Vibration 4 0.636 1.846 2.171 Vibration 5 0.684 1.699 1.496 Vibration 6 0.727 1.575 1.165 Vibration 7 0.775 1.448 0.925 Vibration 8 0.776 1.443 0.918 Vibration 9 0.862 1.235 0.642 Q Log10(Q) Ln(Q) Total Bot 0.328051D-57 -57.484059 -132.361938 Total V=0 0.222966D+17 16.348239 37.643213 Vib (Bot) 0.134853D-70 -70.870138 -163.184524 Vib (Bot) 1 0.393711D+02 1.595178 3.673033 Vib (Bot) 2 0.166759D+01 0.222090 0.511382 Vib (Bot) 3 0.132069D+01 0.120802 0.278157 Vib (Bot) 4 0.101924D+01 0.008276 0.019056 Vib (Bot) 5 0.669538D+00 -0.174225 -0.401168 Vib (Bot) 6 0.526679D+00 -0.278454 -0.641165 Vib (Bot) 7 0.431001D+00 -0.365521 -0.841644 Vib (Bot) 8 0.428128D+00 -0.368427 -0.848334 Vib (Bot) 9 0.322449D+00 -0.491539 -1.131810 Vib (V=0) 0.916559D+03 2.962160 6.820626 Vib (V=0) 1 0.398743D+02 1.600693 3.685733 Vib (V=0) 2 0.224094D+01 0.350430 0.806895 Vib (V=0) 3 0.191217D+01 0.281527 0.648240 Vib (V=0) 4 0.163527D+01 0.213590 0.491810 Vib (V=0) 5 0.133563D+01 0.125687 0.289404 Vib (V=0) 6 0.122622D+01 0.088567 0.203933 Vib (V=0) 7 0.116012D+01 0.064504 0.148526 Vib (V=0) 8 0.115825D+01 0.063802 0.146910 Vib (V=0) 9 0.109496D+01 0.039397 0.090715 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.482359D+06 5.683370 13.086444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023296 -0.000000000 0.000028417 2 6 0.000006722 -0.000000000 -0.000011473 3 6 -0.000005324 -0.000000000 0.000000695 4 6 -0.000006246 0.000000000 -0.000007800 5 6 0.000004061 0.000000000 0.000007842 6 6 0.000000426 -0.000000000 0.000000412 7 6 0.000001673 0.000000000 0.000000894 8 6 0.000001680 0.000000000 -0.000001490 9 6 0.000001297 -0.000000000 0.000000602 10 1 -0.000001201 -0.000000000 -0.000000159 11 1 -0.000000049 0.000000000 -0.000000834 12 1 0.000000954 0.000000000 -0.000000045 13 1 0.000000675 0.000000000 0.000000975 14 1 -0.000000989 -0.000000000 0.000000247 15 1 0.000002151 0.000000000 0.000002773 16 1 -0.000000934 -0.000000000 -0.000001115 17 1 0.000003799 -0.000000000 -0.000012013 18 1 0.000007300 -0.000003061 -0.000003965 19 1 0.000007300 0.000003061 -0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028417 RMS 0.000006041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009772 RMS 0.000003034 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 --- 0.00002 0.00225 0.01552 0.01670 0.01741 Eigenvalues --- 0.01794 0.02201 0.02268 0.02374 0.02469 Eigenvalues --- 0.02613 0.02741 0.02850 0.02860 0.05645 Eigenvalues --- 0.05782 0.10900 0.11098 0.11584 0.11928 Eigenvalues --- 0.12086 0.12352 0.12685 0.12880 0.14325 Eigenvalues --- 0.14447 0.17267 0.18343 0.19397 0.19584 Eigenvalues --- 0.19924 0.22358 0.28555 0.31157 0.32337 Eigenvalues --- 0.32724 0.33257 0.34197 0.34527 0.34982 Eigenvalues --- 0.35199 0.35453 0.35521 0.35719 0.36347 Eigenvalues --- 0.40798 0.41685 0.45396 0.45861 0.50305 Eigenvalues --- 0.59649 Angle between quadratic step and forces= 28.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82859 -0.00001 0.00000 -0.00005 -0.00005 2.82854 R2 2.06291 0.00001 0.00000 0.00003 0.00003 2.06294 R3 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R4 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R5 2.52321 0.00000 0.00000 -0.00000 -0.00000 2.52321 R6 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R7 2.77705 0.00000 0.00000 -0.00000 -0.00000 2.77705 R8 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 R9 2.64779 0.00001 0.00000 0.00002 0.00002 2.64781 R10 2.65155 -0.00000 0.00000 -0.00000 -0.00000 2.65154 R11 2.62690 -0.00000 0.00000 -0.00000 -0.00000 2.62690 R12 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R13 2.62613 -0.00000 0.00000 -0.00000 -0.00000 2.62613 R14 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R15 2.63398 0.00000 0.00000 0.00000 0.00000 2.63398 R16 2.04730 0.00000 0.00000 -0.00000 -0.00000 2.04730 R17 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R18 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R19 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A1 1.94809 0.00001 0.00000 0.00006 0.00006 1.94815 A2 1.93956 0.00000 0.00000 0.00004 0.00004 1.93960 A3 1.93956 0.00000 0.00000 0.00004 0.00004 1.93960 A4 1.88728 -0.00001 0.00000 -0.00010 -0.00010 1.88718 A5 1.88728 -0.00001 0.00000 -0.00010 -0.00010 1.88718 A6 1.85866 0.00000 0.00000 0.00005 0.00005 1.85870 A7 2.17503 0.00001 0.00000 0.00006 0.00006 2.17509 A8 2.01975 -0.00001 0.00000 -0.00004 -0.00004 2.01971 A9 2.08840 -0.00000 0.00000 -0.00002 -0.00002 2.08838 A10 2.22953 0.00000 0.00000 0.00000 0.00000 2.22953 A11 2.05422 0.00000 0.00000 0.00003 0.00003 2.05425 A12 1.99943 -0.00000 0.00000 -0.00003 -0.00003 1.99940 A13 2.07332 0.00000 0.00000 0.00000 0.00000 2.07333 A14 2.15555 0.00000 0.00000 0.00002 0.00002 2.15556 A15 2.05431 -0.00000 0.00000 -0.00002 -0.00002 2.05430 A16 2.11871 0.00000 0.00000 0.00002 0.00002 2.11873 A17 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07739 A18 2.08707 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A19 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A20 2.09021 0.00000 0.00000 0.00001 0.00001 2.09021 A21 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A22 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08240 A23 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10140 A24 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A25 2.10315 0.00000 0.00000 0.00001 0.00001 2.10317 A26 2.09275 -0.00000 0.00000 0.00000 0.00000 2.09275 A27 2.08728 -0.00000 0.00000 -0.00001 -0.00001 2.08727 A28 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A29 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A30 2.07754 -0.00000 0.00000 -0.00001 -0.00001 2.07753 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.10835 -0.00000 0.00000 -0.00006 -0.00006 2.10830 D4 -1.03324 -0.00000 0.00000 -0.00006 -0.00006 -1.03330 D5 -2.10835 0.00000 0.00000 0.00006 0.00006 -2.10830 D6 1.03324 0.00000 0.00000 0.00006 0.00006 1.03330 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.958894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3352 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4696 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4031 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0847 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3938 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3868 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0839 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.6171 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.1285 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.1285 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.1334 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.1334 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.4932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6201 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.7231 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.6567 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.7429 -DE/DX = 0.0 ! ! A11 A(2,3,15) 117.6983 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.5588 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7927 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.5038 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.7035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3932 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.0263 -DE/DX = 0.0 ! ! A18 A(6,5,14) 119.5805 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0935 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.7602 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1464 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3133 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.4017 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.285 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5019 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.9056 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.5925 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.9945 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9712 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.0343 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 120.7997 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) -59.2003 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -120.7997 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 59.2003 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) 0.0 -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 0.203477D+00 0.517188D+00 0.172515D+01 x -0.976002D-01 -0.248075D+00 -0.827489D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.178542D+00 -0.453808D+00 -0.151374D+01 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 0.113789D+03 0.168618D+02 0.187612D+02 aniso 0.923202D+02 0.136804D+02 0.152215D+02 xx 0.113346D+03 0.167961D+02 0.186882D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.648179D+02 0.960503D+01 0.106870D+02 zx 0.205175D+02 0.304038D+01 0.338288D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.163203D+03 0.241841D+02 0.269085D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00232818 0.00000000 -0.01055701 6 -1.34644173 -0.00000000 -2.49938250 6 -0.20060611 -0.00000000 -4.74741756 6 -1.38516219 -0.00000000 -7.25915463 6 0.16961443 -0.00000000 -9.40239376 6 -0.84193900 -0.00000000 -11.82672229 6 -3.44593341 -0.00000000 -12.16700658 6 -5.02221629 -0.00000000 -10.05675556 6 -4.00923642 -0.00000000 -7.63985404 1 -5.27566377 -0.00000000 -6.03201477 1 -7.05586353 -0.00000000 -10.30115545 1 -4.24444651 -0.00000000 -14.05215876 1 0.40741424 -0.00000000 -13.44954074 1 2.20442548 -0.00000000 -9.15499835 1 1.85601256 -0.00000000 -4.77219085 1 -3.39848297 0.00000000 -2.40445790 1 2.04626086 -0.00000000 -0.25319055 1 -0.51760496 1.65829350 1.11561944 1 -0.51760496 -1.65829350 1.11561944 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.203477D+00 0.517188D+00 0.172515D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.203477D+00 0.517188D+00 0.172515D+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 0.113789D+03 0.168618D+02 0.187612D+02 aniso 0.923202D+02 0.136804D+02 0.152215D+02 xx 0.107546D+03 0.159366D+02 0.177319D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.648179D+02 0.960503D+01 0.106870D+02 zx 0.990747D+01 0.146814D+01 0.163352D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.169003D+03 0.250436D+02 0.278648D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H10\ESSELMAN\20-Aug-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C9H10 trans beta-methylstyrene Cs\\0,1\C,0.0015986029,0.,0 .0054928718\C,0.0092171676,0.,1.5022962494\C,1.1118709948,0.,2.2552798 925\C,1.1993921822,0.,3.722221927\C,2.4653289965,0.,4.3227459781\C,2.6 109936651,0.,5.7051891727\C,1.4882580901,0.,6.5241543748\C,0.220708550 9,0.,5.9444064882\C,0.077591387,0.,4.5650498014\H,-0.9185582551,0.,4.1 399365657\H,-0.6615365846,0.,6.5740808912\H,1.5959864535,0.,7.60216749 26\H,3.603017421,0.,6.1415915157\H,3.3473541818,0.,3.6913852709\H,2.07 31055749,0.,1.7447595031\H,-0.9676982081,0.,1.979081521\H,1.0144033975 ,0.,-0.4018306879\H,-0.52351193,-0.8775311305,-0.3866321906\H,-0.52351 193,0.8775311305,-0.3866321906\\Version=ES64L-G16RevC.01\State=1-A'\HF =-349.069674\RMSD=6.877e-09\RMSF=6.041e-06\ZeroPoint=0.1605163\Thermal =0.1689624\ETot=-348.9007116\HTot=-348.8997674\GTot=-348.9446999\Dipol e=-0.0976002,0.,-0.1785418\DipoleDeriv=0.0514303,0.,-0.1406278,0.,0.14 46631,0.,-0.0183936,0.,-0.0388061,0.0869665,0.,0.0396293,0.,-0.2081626 ,0.,0.0558703,0.,0.2240125,0.0472029,0.,-0.2686337,0.,-0.1606053,0.,-0 .0408249,0.,0.0893271,-0.0310087,0.,0.1471103,0.,0.0134683,0.,0.125196 3,0.,0.3347254,0.0166253,0.,-0.1431315,0.,-0.1294645,0.,-0.1180227,0., -0.1472462,0.1033866,0.,0.0909337,0.,-0.13981,0.,0.0774113,0.,0.050899 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for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 34 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 9.8 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:15:14 2025.