Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557174/Gau-10394.inp" -scrdir="/scratch/webmo-13362/557174/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10395. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------------------ C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2 ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49975 B2 1.34235 B3 1.46857 B4 1.35227 B5 1.46857 B6 1.34235 B7 1.49975 B8 1.09939 B9 1.09549 B10 1.09895 B11 1.08903 B12 1.09253 B13 1.09117 B14 1.09117 B15 1.09253 B16 1.08903 B17 1.09895 B18 1.09939 B19 1.09549 A1 124.55973 A2 127.94752 A3 131.96612 A4 131.96612 A5 127.94752 A6 124.55973 A7 111.30398 A8 111.66954 A9 111.28498 A10 119.03221 A11 114.36666 A12 115.04883 A13 115.04883 A14 117.47585 A15 119.03221 A16 111.28498 A17 111.30398 A18 111.66954 D1 -176.44495 D2 -32.85165 D3 -6.73326 D4 -32.85165 D5 -176.44495 D6 -120.87273 D7 -0.08714 D8 120.74652 D9 3.24138 D10 152.59922 D11 174.25368 D12 174.25368 D13 -2.042 D14 3.24138 D15 120.74652 D16 -120.87273 D17 -0.08714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 estimate D2E/DX2 ! ! R2 R(1,18) 1.0989 estimate D2E/DX2 ! ! R3 R(1,19) 1.0994 estimate D2E/DX2 ! ! R4 R(1,20) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.3424 estimate D2E/DX2 ! ! R6 R(2,17) 1.089 estimate D2E/DX2 ! ! R7 R(3,4) 1.4686 estimate D2E/DX2 ! ! R8 R(3,16) 1.0925 estimate D2E/DX2 ! ! R9 R(4,5) 1.3523 estimate D2E/DX2 ! ! R10 R(4,15) 1.0912 estimate D2E/DX2 ! ! R11 R(5,6) 1.4686 estimate D2E/DX2 ! ! R12 R(5,14) 1.0912 estimate D2E/DX2 ! ! R13 R(6,7) 1.3424 estimate D2E/DX2 ! ! R14 R(6,13) 1.0925 estimate D2E/DX2 ! ! R15 R(7,8) 1.4997 estimate D2E/DX2 ! ! R16 R(7,12) 1.089 estimate D2E/DX2 ! ! R17 R(8,9) 1.0994 estimate D2E/DX2 ! ! R18 R(8,10) 1.0955 estimate D2E/DX2 ! ! R19 R(8,11) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.285 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.304 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.6695 estimate D2E/DX2 ! ! A4 A(18,1,19) 106.3052 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.0467 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.9988 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5597 estimate D2E/DX2 ! ! A8 A(1,2,17) 116.4074 estimate D2E/DX2 ! ! A9 A(3,2,17) 119.0322 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.9475 estimate D2E/DX2 ! ! A11 A(2,3,16) 117.4758 estimate D2E/DX2 ! ! A12 A(4,3,16) 114.3667 estimate D2E/DX2 ! ! A13 A(3,4,5) 131.9661 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.9788 estimate D2E/DX2 ! ! A15 A(5,4,15) 115.0488 estimate D2E/DX2 ! ! A16 A(4,5,6) 131.9661 estimate D2E/DX2 ! ! A17 A(4,5,14) 115.0488 estimate D2E/DX2 ! ! A18 A(6,5,14) 112.9788 estimate D2E/DX2 ! ! A19 A(5,6,7) 127.9475 estimate D2E/DX2 ! ! A20 A(5,6,13) 114.3667 estimate D2E/DX2 ! ! A21 A(7,6,13) 117.4758 estimate D2E/DX2 ! ! A22 A(6,7,8) 124.5597 estimate D2E/DX2 ! ! A23 A(6,7,12) 119.0322 estimate D2E/DX2 ! ! A24 A(8,7,12) 116.4074 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.304 estimate D2E/DX2 ! ! A26 A(7,8,10) 111.6695 estimate D2E/DX2 ! ! A27 A(7,8,11) 111.285 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.9988 estimate D2E/DX2 ! ! A29 A(9,8,11) 106.3052 estimate D2E/DX2 ! ! A30 A(10,8,11) 108.0467 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 120.7465 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -58.9473 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -120.8727 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 59.4335 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -0.0871 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -179.7809 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.445 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -2.042 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 3.2414 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 177.6443 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -32.8516 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 146.1772 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 152.5992 estimate D2E/DX2 ! ! D14 D(16,3,4,15) -28.372 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -6.7333 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 174.2537 estimate D2E/DX2 ! ! D17 D(15,4,5,6) 174.2537 estimate D2E/DX2 ! ! D18 D(15,4,5,14) -4.7594 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -32.8516 estimate D2E/DX2 ! ! D20 D(4,5,6,13) 152.5992 estimate D2E/DX2 ! ! D21 D(14,5,6,7) 146.1772 estimate D2E/DX2 ! ! D22 D(14,5,6,13) -28.372 estimate D2E/DX2 ! ! D23 D(5,6,7,8) -176.445 estimate D2E/DX2 ! ! D24 D(5,6,7,12) 3.2414 estimate D2E/DX2 ! ! D25 D(13,6,7,8) -2.042 estimate D2E/DX2 ! ! D26 D(13,6,7,12) 177.6443 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -120.8727 estimate D2E/DX2 ! ! D28 D(6,7,8,10) -0.0871 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 120.7465 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 59.4335 estimate D2E/DX2 ! ! D31 D(12,7,8,10) -179.7809 estimate D2E/DX2 ! ! D32 D(12,7,8,11) -58.9473 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 120. 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 1.499747 3 6 0 1.105473 0.000000 2.261215 4 6 0 1.193520 -0.071809 3.725384 5 6 0 0.385921 0.396149 4.703868 6 6 0 -0.804934 1.254777 4.667507 7 6 0 -1.075205 2.255669 3.814821 8 6 0 -2.286282 3.136761 3.893616 9 1 0 -2.885180 3.075716 2.973691 10 1 0 -2.931090 2.863658 4.736068 11 1 0 -2.004561 4.192713 4.008860 12 1 0 -0.377398 2.462826 3.004795 13 1 0 -1.501655 1.094412 5.493637 14 1 0 0.666960 0.100197 5.715840 15 1 0 2.071283 -0.618920 4.073032 16 1 0 2.070091 -0.034538 1.749408 17 1 0 -0.975382 -0.005213 1.984094 18 1 0 -0.523502 -0.880049 -0.398925 19 1 0 -0.525586 0.879139 -0.399427 20 1 0 1.018065 0.001548 -0.404511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499747 0.000000 3 C 2.516975 1.342350 0.000000 4 C 3.912561 2.526481 1.468570 0.000000 5 C 4.736269 3.251502 2.577061 1.352270 0.000000 6 C 4.899796 3.501012 3.318788 2.577061 1.468570 7 C 4.560369 3.406416 3.501012 3.251502 2.526481 8 C 5.497872 4.560369 4.899796 4.736269 3.912561 9 H 5.160148 4.467304 5.088512 5.206510 4.568774 10 H 6.262760 5.221647 5.533468 5.162447 4.134271 11 H 6.137432 5.281359 5.505035 5.337999 4.539971 12 H 3.903426 2.910861 2.969399 3.067802 2.782204 13 H 5.799375 4.404981 4.294578 3.427937 2.162000 14 H 5.755493 4.269697 3.483786 2.066099 1.091172 15 H 4.611167 3.360814 2.144418 1.091172 2.066099 16 H 2.710516 2.085378 1.092533 2.162000 3.427937 17 H 2.210888 1.089032 2.099233 2.782204 3.067802 18 H 1.098946 2.157196 3.241048 4.539971 5.337999 19 H 1.099394 2.157774 3.242261 4.568774 5.206510 20 H 1.095486 2.159319 2.667159 4.134271 5.162447 6 7 8 9 10 6 C 0.000000 7 C 1.342350 0.000000 8 C 2.516975 1.499747 0.000000 9 H 3.242261 2.157774 1.099394 0.000000 10 H 2.667159 2.159319 1.095486 1.775683 0.000000 11 H 3.241048 2.157196 1.098946 1.759189 1.775859 12 H 2.099233 1.089032 2.210888 2.581776 3.111159 13 H 1.092533 2.085378 2.710516 3.491395 2.397379 14 H 2.144418 3.360814 4.611167 5.384310 4.641405 15 H 3.483786 4.269697 5.755493 6.278966 6.131207 16 H 4.294578 4.404981 5.799375 5.977228 6.506265 17 H 2.969399 2.910861 3.903426 3.757493 4.430414 18 H 5.505035 5.281359 6.137432 5.709654 6.795585 19 H 5.088512 4.467304 5.160148 4.665894 6.008168 20 H 5.533468 5.221647 6.262760 6.008168 7.086117 11 12 13 14 15 11 H 0.000000 12 H 2.578433 0.000000 13 H 3.472312 3.054643 0.000000 14 H 5.176823 3.744658 2.395982 0.000000 15 H 6.306222 4.078520 4.209455 2.277733 0.000000 16 H 6.291070 3.715242 5.296333 4.209454 2.395982 17 H 4.772994 2.736901 3.715242 4.078520 3.744658 18 H 6.881499 4.772994 6.291070 6.306222 5.176823 19 H 5.709654 3.757493 5.977228 6.278966 5.384310 20 H 6.795585 4.430414 6.506265 6.131207 4.641405 16 17 18 19 20 16 H 0.000000 17 H 3.054643 0.000000 18 H 3.472312 2.578433 0.000000 19 H 3.491395 2.581776 1.759189 0.000000 20 H 2.397379 3.111159 1.775859 1.775683 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251919 2.737369 -1.528568 2 6 0 0.080206 1.701319 -0.496320 3 6 0 -0.558299 1.562655 0.676278 4 6 0 -0.251919 0.627451 1.766335 5 6 0 0.251919 -0.627451 1.766335 6 6 0 0.558299 -1.562655 0.676278 7 6 0 -0.080206 -1.701319 -0.496320 8 6 0 0.251919 -2.737369 -1.528568 9 1 0 0.524931 -2.273123 -2.487008 10 1 0 1.085818 -3.372575 -1.210426 11 1 0 -0.610851 -3.386092 -1.734647 12 1 0 -0.902990 -1.028234 -0.732909 13 1 0 1.353609 -2.276077 0.904617 14 1 0 0.462141 -1.040886 2.754027 15 1 0 -0.462141 1.040886 2.754027 16 1 0 -1.353609 2.276077 0.904617 17 1 0 0.902990 1.028234 -0.732909 18 1 0 0.610851 3.386092 -1.734647 19 1 0 -0.524931 2.273123 -2.487008 20 1 0 -1.085818 3.372575 -1.210426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5160160 1.2365523 0.8682356 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3765823736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.020078340 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18360 -10.18360 -10.18092 Alpha occ. eigenvalues -- -10.18092 -10.18079 -10.18079 -0.80958 -0.78359 Alpha occ. eigenvalues -- -0.74904 -0.69779 -0.65943 -0.59264 -0.55452 Alpha occ. eigenvalues -- -0.50758 -0.47458 -0.45107 -0.42278 -0.40903 Alpha occ. eigenvalues -- -0.40835 -0.40550 -0.38925 -0.37327 -0.35225 Alpha occ. eigenvalues -- -0.34234 -0.33102 -0.30422 -0.25965 -0.19730 Alpha virt. eigenvalues -- -0.03272 0.04620 0.09335 0.11425 0.12020 Alpha virt. eigenvalues -- 0.12094 0.13548 0.14463 0.16513 0.17060 Alpha virt. eigenvalues -- 0.17791 0.18617 0.19134 0.19646 0.21037 Alpha virt. eigenvalues -- 0.24643 0.27364 0.32251 0.35255 0.40116 Alpha virt. eigenvalues -- 0.40814 0.45583 0.48089 0.52113 0.54117 Alpha virt. eigenvalues -- 0.54847 0.55653 0.57266 0.57860 0.58828 Alpha virt. eigenvalues -- 0.59687 0.61956 0.64679 0.65908 0.67770 Alpha virt. eigenvalues -- 0.69426 0.72394 0.72644 0.73125 0.74503 Alpha virt. eigenvalues -- 0.77405 0.78176 0.84479 0.86286 0.86617 Alpha virt. eigenvalues -- 0.87436 0.87927 0.89782 0.90831 0.91417 Alpha virt. eigenvalues -- 0.91799 0.92936 0.93841 0.95367 0.96061 Alpha virt. eigenvalues -- 1.00560 1.01776 1.02385 1.09875 1.18028 Alpha virt. eigenvalues -- 1.18785 1.21780 1.30377 1.32412 1.35960 Alpha virt. eigenvalues -- 1.37201 1.41000 1.44020 1.53859 1.54588 Alpha virt. eigenvalues -- 1.62001 1.64436 1.66665 1.73303 1.77475 Alpha virt. eigenvalues -- 1.80421 1.88103 1.89199 1.91500 1.92752 Alpha virt. eigenvalues -- 1.97402 1.98458 2.01039 2.07139 2.08662 Alpha virt. eigenvalues -- 2.11284 2.17158 2.22193 2.23707 2.27087 Alpha virt. eigenvalues -- 2.29782 2.31655 2.33409 2.37666 2.41555 Alpha virt. eigenvalues -- 2.44119 2.44484 2.55134 2.60006 2.64759 Alpha virt. eigenvalues -- 2.68553 2.77348 2.87078 2.94250 2.95327 Alpha virt. eigenvalues -- 3.22929 4.09433 4.12291 4.15860 4.20075 Alpha virt. eigenvalues -- 4.31125 4.37057 4.43449 4.60219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104478 0.366709 -0.021721 0.005341 0.000148 0.000003 2 C 0.366709 4.862255 0.679998 -0.031946 -0.012424 -0.000149 3 C -0.021721 0.679998 4.859419 0.410603 -0.044248 -0.010578 4 C 0.005341 -0.031946 0.410603 4.894670 0.647164 -0.044248 5 C 0.000148 -0.012424 -0.044248 0.647164 4.894670 0.410603 6 C 0.000003 -0.000149 -0.010578 -0.044248 0.410603 4.859419 7 C -0.000006 -0.006841 -0.000149 -0.012424 -0.031946 0.679998 8 C -0.000006 -0.000006 0.000003 0.000148 0.005341 -0.021721 9 H -0.000001 0.000195 0.000017 -0.000006 -0.000133 -0.001129 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000160 -0.004994 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000145 -0.001370 12 H -0.000030 0.004068 0.004060 0.002854 -0.011431 -0.042535 13 H -0.000001 -0.000114 0.000088 0.005288 -0.041929 0.354539 14 H 0.000003 0.000027 0.005982 -0.035419 0.348365 -0.050839 15 H -0.000185 0.004716 -0.050839 0.348365 -0.035419 0.005982 16 H -0.012287 -0.056614 0.354539 -0.041929 0.005288 0.000088 17 H -0.056270 0.365045 -0.042535 -0.011431 0.002854 0.004060 18 H 0.366725 -0.030601 -0.001370 -0.000145 0.000008 -0.000003 19 H 0.364412 -0.030914 -0.001129 -0.000133 -0.000006 0.000017 20 H 0.373090 -0.036732 -0.004994 0.000160 0.000004 -0.000001 7 8 9 10 11 12 1 C -0.000006 -0.000006 -0.000001 -0.000000 0.000000 -0.000030 2 C -0.006841 -0.000006 0.000195 -0.000005 -0.000017 0.004068 3 C -0.000149 0.000003 0.000017 -0.000001 -0.000003 0.004060 4 C -0.012424 0.000148 -0.000006 0.000004 0.000008 0.002854 5 C -0.031946 0.005341 -0.000133 0.000160 -0.000145 -0.011431 6 C 0.679998 -0.021721 -0.001129 -0.004994 -0.001370 -0.042535 7 C 4.862255 0.366709 -0.030914 -0.036732 -0.030601 0.365045 8 C 0.366709 5.104478 0.364412 0.373090 0.366725 -0.056270 9 H -0.030914 0.364412 0.580718 -0.028921 -0.038095 -0.000095 10 H -0.036732 0.373090 -0.028921 0.560253 -0.027768 0.004434 11 H -0.030601 0.366725 -0.038095 -0.027768 0.575497 -0.000998 12 H 0.365045 -0.056270 -0.000095 0.004434 -0.000998 0.587901 13 H -0.056614 -0.012287 0.000110 0.007839 0.000213 0.006650 14 H 0.004716 -0.000185 -0.000001 -0.000004 0.000010 0.000060 15 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000114 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004068 -0.000030 -0.000052 -0.000005 0.000011 -0.000967 18 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 19 H 0.000195 -0.000001 -0.000016 0.000000 0.000001 -0.000052 20 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012287 -0.056270 0.366725 2 C -0.000114 0.000027 0.004716 -0.056614 0.365045 -0.030601 3 C 0.000088 0.005982 -0.050839 0.354539 -0.042535 -0.001370 4 C 0.005288 -0.035419 0.348365 -0.041929 -0.011431 -0.000145 5 C -0.041929 0.348365 -0.035419 0.005288 0.002854 0.000008 6 C 0.354539 -0.050839 0.005982 0.000088 0.004060 -0.000003 7 C -0.056614 0.004716 0.000027 -0.000114 0.004068 -0.000017 8 C -0.012287 -0.000185 0.000003 -0.000001 -0.000030 0.000000 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000052 0.000001 10 H 0.007839 -0.000004 -0.000000 0.000000 -0.000005 -0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 -0.000000 12 H 0.006650 0.000060 -0.000028 0.000009 -0.000967 0.000011 13 H 0.624175 -0.004641 -0.000202 0.000001 0.000009 -0.000000 14 H -0.004641 0.619696 -0.011370 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011370 0.619696 -0.004641 0.000060 0.000010 16 H 0.000001 -0.000202 -0.004641 0.624175 0.006650 0.000213 17 H 0.000009 -0.000028 0.000060 0.006650 0.587901 -0.000998 18 H -0.000000 -0.000000 0.000010 0.000213 -0.000998 0.575497 19 H 0.000000 -0.000000 -0.000001 0.000110 -0.000095 -0.038095 20 H 0.000000 -0.000000 -0.000004 0.007839 0.004434 -0.027768 19 20 1 C 0.364412 0.373090 2 C -0.030914 -0.036732 3 C -0.001129 -0.004994 4 C -0.000133 0.000160 5 C -0.000006 0.000004 6 C 0.000017 -0.000001 7 C 0.000195 -0.000005 8 C -0.000001 -0.000000 9 H -0.000016 0.000000 10 H 0.000000 -0.000000 11 H 0.000001 -0.000000 12 H -0.000052 -0.000005 13 H 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000001 -0.000004 16 H 0.000110 0.007839 17 H -0.000095 0.004434 18 H -0.038095 -0.027768 19 H 0.580718 -0.028921 20 H -0.028921 0.560253 Mulliken charges: 1 1 C -0.490401 2 C -0.076651 3 C -0.137140 4 C -0.136923 5 C -0.136923 6 C -0.137140 7 C -0.076651 8 C -0.490401 9 H 0.153910 10 H 0.152648 11 H 0.156533 12 H 0.137319 13 H 0.116876 14 H 0.123830 15 H 0.123830 16 H 0.116876 17 H 0.137319 18 H 0.156533 19 H 0.153910 20 H 0.152648 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027310 2 C 0.060668 3 C -0.020265 4 C -0.013093 5 C -0.013093 6 C -0.020265 7 C 0.060668 8 C -0.027310 Electronic spatial extent (au): = 1383.4486 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6498 Tot= 0.6498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4365 YY= -47.6648 ZZ= -47.1013 XY= -2.1188 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0357 YY= 0.7361 ZZ= 1.2996 XY= -2.1188 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 2.6495 XYY= -0.0000 XXY= 0.0000 XXZ= -1.8478 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.1082 XYZ= -4.7223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.3309 YYYY= -1170.3550 ZZZZ= -580.5074 XXXY= 71.2381 XXXZ= -0.0000 YYYX= 60.3057 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -206.8739 XXZZ= -123.9597 YYZZ= -293.0878 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 20.5195 N-N= 3.323765823736D+02 E-N=-1.385937315369D+03 KE= 3.088398053638D+02 Symmetry A KE= 1.545203919249D+02 Symmetry B KE= 1.543194134389D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009730 0.000018621 -0.000002603 2 6 -0.000007149 0.000014655 -0.000002085 3 6 0.000030897 -0.000005209 0.000009446 4 6 0.000009628 -0.000032179 -0.000028910 5 6 -0.000010235 0.000032620 0.000028198 6 6 0.000000604 -0.000017709 0.000027514 7 6 -0.000006793 -0.000004512 -0.000014273 8 6 -0.000008392 -0.000005437 -0.000018660 9 1 0.000011005 -0.000000501 0.000015212 10 1 0.000002106 -0.000000647 0.000003947 11 1 -0.000002112 0.000009829 0.000001707 12 1 0.000002731 0.000001751 -0.000008465 13 1 0.000002081 -0.000000375 -0.000005968 14 1 -0.000001103 -0.000004084 -0.000013816 15 1 -0.000008768 0.000011265 0.000002235 16 1 -0.000005280 0.000002702 0.000002214 17 1 -0.000008564 0.000002493 0.000001621 18 1 -0.000002885 -0.000006194 -0.000007569 19 1 0.000009104 -0.000014129 0.000008382 20 1 0.000002855 -0.000002962 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032620 RMS 0.000012331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020675 RMS 0.000007506 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00769 0.00769 0.01182 0.01182 0.01626 Eigenvalues --- 0.01626 0.01964 0.01964 0.02054 0.02054 Eigenvalues --- 0.02720 0.02851 0.02851 0.07084 0.07084 Eigenvalues --- 0.07226 0.07226 0.15969 0.15969 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22012 0.22012 Eigenvalues --- 0.32404 0.32404 0.33749 0.33749 0.33799 Eigenvalues --- 0.33799 0.34186 0.34186 0.34522 0.34522 Eigenvalues --- 0.34678 0.34678 0.34925 0.34925 0.35912 Eigenvalues --- 0.35912 0.54541 0.56682 0.56682 RFO step: Lambda=-8.85044927D-08 EMin= 7.69295276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121397 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.42D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 -0.00000 0.00000 -0.00000 -0.00000 2.83411 R2 2.07671 0.00001 0.00000 0.00003 0.00003 2.07673 R3 2.07755 -0.00002 0.00000 -0.00006 -0.00006 2.07750 R4 2.07017 0.00000 0.00000 0.00001 0.00001 2.07017 R5 2.53667 0.00001 0.00000 0.00002 0.00002 2.53670 R6 2.05797 0.00001 0.00000 0.00002 0.00002 2.05800 R7 2.77520 -0.00001 0.00000 -0.00003 -0.00003 2.77516 R8 2.06459 -0.00001 0.00000 -0.00002 -0.00002 2.06457 R9 2.55542 0.00002 0.00000 0.00004 0.00004 2.55546 R10 2.06202 -0.00001 0.00000 -0.00003 -0.00003 2.06198 R11 2.77520 -0.00001 0.00000 -0.00003 -0.00003 2.77516 R12 2.06202 -0.00001 0.00000 -0.00003 -0.00003 2.06198 R13 2.53667 0.00001 0.00000 0.00002 0.00002 2.53670 R14 2.06459 -0.00001 0.00000 -0.00002 -0.00002 2.06457 R15 2.83411 -0.00000 0.00000 -0.00000 -0.00000 2.83411 R16 2.05797 0.00001 0.00000 0.00002 0.00002 2.05800 R17 2.07755 -0.00002 0.00000 -0.00006 -0.00006 2.07750 R18 2.07017 0.00000 0.00000 0.00001 0.00001 2.07017 R19 2.07671 0.00001 0.00000 0.00003 0.00003 2.07673 A1 1.94229 0.00001 0.00000 0.00005 0.00005 1.94234 A2 1.94262 -0.00000 0.00000 -0.00001 -0.00001 1.94261 A3 1.94900 -0.00001 0.00000 -0.00004 -0.00004 1.94896 A4 1.85537 -0.00000 0.00000 0.00000 0.00000 1.85538 A5 1.88577 -0.00000 0.00000 -0.00002 -0.00002 1.88575 A6 1.88493 0.00000 0.00000 0.00001 0.00001 1.88495 A7 2.17398 -0.00001 0.00000 -0.00003 -0.00003 2.17395 A8 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A9 2.07750 0.00001 0.00000 0.00003 0.00003 2.07753 A10 2.23311 -0.00001 0.00000 -0.00003 -0.00003 2.23308 A11 2.05034 0.00000 0.00000 0.00003 0.00003 2.05037 A12 1.99607 0.00000 0.00000 0.00003 0.00003 1.99610 A13 2.30324 -0.00000 0.00000 -0.00002 -0.00002 2.30323 A14 1.97185 0.00001 0.00000 0.00005 0.00005 1.97191 A15 2.00798 -0.00000 0.00000 -0.00003 -0.00003 2.00795 A16 2.30324 -0.00000 0.00000 -0.00002 -0.00002 2.30323 A17 2.00798 -0.00000 0.00000 -0.00003 -0.00003 2.00795 A18 1.97185 0.00001 0.00000 0.00005 0.00005 1.97191 A19 2.23311 -0.00001 0.00000 -0.00003 -0.00003 2.23308 A20 1.99607 0.00000 0.00000 0.00003 0.00003 1.99610 A21 2.05034 0.00000 0.00000 0.00003 0.00003 2.05037 A22 2.17398 -0.00001 0.00000 -0.00003 -0.00003 2.17395 A23 2.07750 0.00001 0.00000 0.00003 0.00003 2.07753 A24 2.03169 0.00000 0.00000 -0.00000 -0.00000 2.03169 A25 1.94262 -0.00000 0.00000 -0.00001 -0.00001 1.94261 A26 1.94900 -0.00001 0.00000 -0.00004 -0.00004 1.94896 A27 1.94229 0.00001 0.00000 0.00005 0.00005 1.94234 A28 1.88493 0.00000 0.00000 0.00001 0.00001 1.88495 A29 1.85537 -0.00000 0.00000 0.00000 0.00000 1.85538 A30 1.88577 -0.00000 0.00000 -0.00002 -0.00002 1.88575 D1 2.10742 0.00000 0.00000 0.00012 0.00012 2.10754 D2 -1.02882 -0.00000 0.00000 0.00010 0.00010 -1.02873 D3 -2.10963 0.00000 0.00000 0.00015 0.00015 -2.10948 D4 1.03731 0.00000 0.00000 0.00013 0.00013 1.03744 D5 -0.00152 0.00000 0.00000 0.00013 0.00013 -0.00139 D6 -3.13777 0.00000 0.00000 0.00011 0.00011 -3.13766 D7 -3.07955 -0.00000 0.00000 -0.00006 -0.00006 -3.07960 D8 -0.03564 0.00001 0.00000 0.00026 0.00026 -0.03538 D9 0.05657 0.00000 0.00000 -0.00004 -0.00004 0.05654 D10 3.10048 0.00001 0.00000 0.00028 0.00028 3.10076 D11 -0.57337 0.00001 0.00000 0.00063 0.00063 -0.57274 D12 2.55127 0.00001 0.00000 0.00099 0.00099 2.55226 D13 2.66336 0.00000 0.00000 0.00032 0.00032 2.66368 D14 -0.49518 0.00001 0.00000 0.00068 0.00068 -0.49451 D15 -0.11752 0.00002 0.00000 0.00074 0.00074 -0.11678 D16 3.04130 0.00001 0.00000 0.00037 0.00037 3.04167 D17 3.04130 0.00001 0.00000 0.00037 0.00037 3.04167 D18 -0.08307 0.00000 0.00000 0.00000 0.00000 -0.08306 D19 -0.57337 0.00001 0.00000 0.00063 0.00063 -0.57274 D20 2.66336 0.00000 0.00000 0.00032 0.00032 2.66368 D21 2.55127 0.00001 0.00000 0.00099 0.00099 2.55226 D22 -0.49518 0.00001 0.00000 0.00068 0.00068 -0.49451 D23 -3.07955 -0.00000 0.00000 -0.00006 -0.00006 -3.07960 D24 0.05657 0.00000 0.00000 -0.00004 -0.00004 0.05654 D25 -0.03564 0.00001 0.00000 0.00026 0.00026 -0.03538 D26 3.10048 0.00001 0.00000 0.00028 0.00028 3.10076 D27 -2.10963 0.00000 0.00000 0.00015 0.00015 -2.10948 D28 -0.00152 0.00000 0.00000 0.00013 0.00013 -0.00139 D29 2.10742 0.00000 0.00000 0.00012 0.00012 2.10754 D30 1.03731 0.00000 0.00000 0.00013 0.00013 1.03744 D31 -3.13777 0.00000 0.00000 0.00011 0.00011 -3.13766 D32 -1.02882 -0.00000 0.00000 0.00010 0.00010 -1.02873 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003833 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-4.425230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000171 0.000943 0.000381 2 6 0 -0.000042 0.000921 1.500128 3 6 0 1.105526 -0.000328 2.261480 4 6 0 1.193609 -0.072191 3.725627 5 6 0 0.386280 0.396204 4.704152 6 6 0 -0.804573 1.254803 4.667729 7 6 0 -1.075345 2.254880 3.814226 8 6 0 -2.286393 3.136024 3.892904 9 1 0 -2.885894 3.073968 2.973474 10 1 0 -2.930600 2.863766 4.736092 11 1 0 -2.004672 4.192131 4.006855 12 1 0 -0.378030 2.461270 3.003564 13 1 0 -1.500925 1.095053 5.494277 14 1 0 0.667428 0.100394 5.716115 15 1 0 2.071261 -0.619441 4.073279 16 1 0 2.070059 -0.035687 1.749587 17 1 0 -0.975400 -0.003184 1.984563 18 1 0 -0.524795 -0.878445 -0.398568 19 1 0 -0.524663 0.880735 -0.398965 20 1 0 1.017878 0.001220 -0.404181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499747 0.000000 3 C 2.516970 1.342363 0.000000 4 C 3.912533 2.526459 1.468553 0.000000 5 C 4.736142 3.251348 2.577053 1.352290 0.000000 6 C 4.899323 3.500455 3.318715 2.577053 1.468553 7 C 4.558689 3.404653 3.500455 3.251348 2.526459 8 C 5.496114 4.558689 4.899323 4.736142 3.912533 9 H 5.158503 4.465704 5.088189 5.206380 4.568674 10 H 6.261800 5.220682 5.533269 5.162363 4.134196 11 H 6.134812 5.279059 5.504215 5.337841 4.540037 12 H 3.900653 2.908008 2.968349 3.067548 2.782205 13 H 5.799330 4.404884 4.294697 3.427987 2.161997 14 H 5.755449 4.269656 3.483760 2.066083 1.091154 15 H 4.611313 3.360990 2.144425 1.091154 2.066083 16 H 2.710520 2.085399 1.092524 2.161997 3.427987 17 H 2.210897 1.089044 2.099273 2.782205 3.067548 18 H 1.098960 2.157243 3.241125 4.540037 5.337841 19 H 1.099365 2.157743 3.242184 4.568674 5.206380 20 H 1.095489 2.159294 2.667101 4.134196 5.162363 6 7 8 9 10 6 C 0.000000 7 C 1.342363 0.000000 8 C 2.516970 1.499747 0.000000 9 H 3.242184 2.157743 1.099365 0.000000 10 H 2.667101 2.159294 1.095489 1.775671 0.000000 11 H 3.241125 2.157243 1.098960 1.759180 1.775861 12 H 2.099273 1.089044 2.210897 2.581798 3.111153 13 H 1.092524 2.085399 2.710520 3.491230 2.397324 14 H 2.144425 3.360990 4.611313 5.384266 4.641388 15 H 3.483760 4.269656 5.755449 6.278871 6.131123 16 H 4.294697 4.404884 5.799330 5.977401 6.506354 17 H 2.968349 2.908008 3.900653 3.754570 4.428672 18 H 5.504215 5.279059 6.134812 5.706752 6.793878 19 H 5.088189 4.465704 5.158503 4.664658 6.007476 20 H 5.533269 5.220682 6.261800 6.007476 7.085694 11 12 13 14 15 11 H 0.000000 12 H 2.578456 0.000000 13 H 3.472475 3.054684 0.000000 14 H 5.177258 3.744950 2.395895 0.000000 15 H 6.306257 4.078492 4.209423 2.277679 0.000000 16 H 6.290719 3.714888 5.296527 4.209423 2.395895 17 H 4.769669 2.732901 3.714888 4.078492 3.744950 18 H 6.878120 4.769669 6.290719 6.306257 5.177258 19 H 5.706752 3.754570 5.977401 6.278871 5.384266 20 H 6.793878 4.428672 6.506354 6.131123 4.641388 16 17 18 19 20 16 H 0.000000 17 H 3.054684 0.000000 18 H 3.472475 2.578456 0.000000 19 H 3.491230 2.581798 1.759180 0.000000 20 H 2.397324 3.111153 1.775861 1.775671 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251494 2.736525 -1.528865 2 6 0 0.080238 1.700434 -0.496533 3 6 0 -0.557597 1.562867 0.676575 4 6 0 -0.251494 0.627632 1.766660 5 6 0 0.251494 -0.627632 1.766660 6 6 0 0.557597 -1.562867 0.676575 7 6 0 -0.080238 -1.700434 -0.496533 8 6 0 0.251494 -2.736525 -1.528865 9 1 0 0.525850 -2.272276 -2.486886 10 1 0 1.084380 -3.372816 -1.210225 11 1 0 -0.611857 -3.384193 -1.735901 12 1 0 -0.902105 -1.026350 -0.733520 13 1 0 1.352118 -2.277077 0.905155 14 1 0 0.461419 -1.041176 2.754350 15 1 0 -0.461419 1.041176 2.754350 16 1 0 -1.352118 2.277077 0.905155 17 1 0 0.902105 1.026350 -0.733520 18 1 0 0.611857 3.384193 -1.735901 19 1 0 -0.525850 2.272276 -2.486886 20 1 0 -1.084380 3.372816 -1.210225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5153841 1.2372577 0.8684259 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3950152279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557174/Gau-10395.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000120 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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) = -312.020078365 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0103 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 0.000001327 0.000001061 0.000000234 2 6 -0.000002741 0.000001095 -0.000010474 3 6 0.000005776 -0.000006876 0.000005914 4 6 0.000014056 0.000001437 -0.000014987 5 6 -0.000017204 0.000000853 0.000011294 6 6 0.000006418 -0.000001995 0.000008393 7 6 -0.000008152 0.000006830 -0.000002306 8 6 -0.000000756 -0.000001476 0.000000436 9 1 -0.000000857 0.000000753 -0.000000398 10 1 0.000000106 0.000000641 0.000001455 11 1 -0.000000381 -0.000000514 0.000000297 12 1 -0.000004016 0.000004108 0.000007635 13 1 0.000005800 0.000006352 0.000002046 14 1 -0.000001862 -0.000005423 -0.000004756 15 1 -0.000000544 0.000007174 0.000001932 16 1 -0.000003337 -0.000008144 0.000000845 17 1 0.000005360 -0.000005086 -0.000006057 18 1 0.000000616 0.000000343 -0.000000021 19 1 -0.000000431 0.000000184 -0.000001113 20 1 0.000000821 -0.000001316 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017204 RMS 0.000005449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067670 RMS 0.000015627 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.48D-08 DEPred=-4.43D-08 R= 5.60D-01 Trust test= 5.60D-01 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00733 0.00769 0.00909 0.01182 0.01626 Eigenvalues --- 0.01633 0.01886 0.01964 0.02054 0.02168 Eigenvalues --- 0.02833 0.02851 0.02876 0.07084 0.07087 Eigenvalues --- 0.07214 0.07225 0.15608 0.15969 0.15970 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.21820 Eigenvalues --- 0.22000 0.22000 0.22006 0.22012 0.31451 Eigenvalues --- 0.32404 0.32405 0.33749 0.33789 0.33799 Eigenvalues --- 0.34183 0.34186 0.34386 0.34498 0.34522 Eigenvalues --- 0.34654 0.34678 0.34925 0.35475 0.35912 Eigenvalues --- 0.43614 0.54548 0.56636 0.56682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.84610677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38542 -0.38542 Iteration 1 RMS(Cart)= 0.00074314 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.90D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00000 -0.00000 0.00000 0.00000 2.83411 R2 2.07673 -0.00000 0.00001 0.00000 0.00001 2.07675 R3 2.07750 0.00000 -0.00002 -0.00001 -0.00003 2.07747 R4 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R5 2.53670 0.00001 0.00001 0.00001 0.00002 2.53672 R6 2.05800 -0.00001 0.00001 -0.00001 -0.00000 2.05799 R7 2.77516 0.00001 -0.00001 0.00001 0.00000 2.77516 R8 2.06457 -0.00000 -0.00001 -0.00001 -0.00002 2.06455 R9 2.55546 0.00003 0.00001 0.00005 0.00007 2.55552 R10 2.06198 -0.00000 -0.00001 -0.00001 -0.00003 2.06196 R11 2.77516 0.00001 -0.00001 0.00001 0.00000 2.77516 R12 2.06198 -0.00000 -0.00001 -0.00001 -0.00003 2.06196 R13 2.53670 0.00001 0.00001 0.00001 0.00002 2.53672 R14 2.06457 -0.00000 -0.00001 -0.00001 -0.00002 2.06455 R15 2.83411 0.00000 -0.00000 0.00000 0.00000 2.83411 R16 2.05800 -0.00001 0.00001 -0.00001 -0.00000 2.05799 R17 2.07750 0.00000 -0.00002 -0.00001 -0.00003 2.07747 R18 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R19 2.07673 -0.00000 0.00001 0.00000 0.00001 2.07675 A1 1.94234 -0.00000 0.00002 0.00000 0.00002 1.94236 A2 1.94261 0.00000 -0.00000 0.00001 0.00000 1.94261 A3 1.94896 -0.00000 -0.00001 -0.00001 -0.00002 1.94894 A4 1.85538 -0.00000 0.00000 -0.00000 0.00000 1.85538 A5 1.88575 -0.00000 -0.00001 -0.00001 -0.00002 1.88573 A6 1.88495 0.00000 0.00001 0.00001 0.00001 1.88496 A7 2.17395 -0.00001 -0.00001 -0.00003 -0.00004 2.17392 A8 2.03169 -0.00000 -0.00000 -0.00000 -0.00001 2.03168 A9 2.07753 0.00001 0.00001 0.00003 0.00004 2.07757 A10 2.23308 0.00004 -0.00001 0.00011 0.00010 2.23317 A11 2.05037 -0.00002 0.00001 -0.00007 -0.00006 2.05031 A12 1.99610 -0.00002 0.00001 -0.00006 -0.00005 1.99605 A13 2.30323 0.00007 -0.00001 0.00022 0.00022 2.30344 A14 1.97191 -0.00003 0.00002 -0.00009 -0.00007 1.97184 A15 2.00795 -0.00004 -0.00001 -0.00013 -0.00014 2.00781 A16 2.30323 0.00007 -0.00001 0.00022 0.00022 2.30344 A17 2.00795 -0.00004 -0.00001 -0.00013 -0.00014 2.00781 A18 1.97191 -0.00003 0.00002 -0.00009 -0.00007 1.97184 A19 2.23308 0.00004 -0.00001 0.00011 0.00010 2.23317 A20 1.99610 -0.00002 0.00001 -0.00006 -0.00005 1.99605 A21 2.05037 -0.00002 0.00001 -0.00007 -0.00006 2.05031 A22 2.17395 -0.00001 -0.00001 -0.00003 -0.00004 2.17392 A23 2.07753 0.00001 0.00001 0.00003 0.00004 2.07757 A24 2.03169 -0.00000 -0.00000 -0.00000 -0.00001 2.03168 A25 1.94261 0.00000 -0.00000 0.00001 0.00000 1.94261 A26 1.94896 -0.00000 -0.00001 -0.00001 -0.00002 1.94894 A27 1.94234 -0.00000 0.00002 0.00000 0.00002 1.94236 A28 1.88495 0.00000 0.00001 0.00001 0.00001 1.88496 A29 1.85538 -0.00000 0.00000 -0.00000 0.00000 1.85538 A30 1.88575 -0.00000 -0.00001 -0.00001 -0.00002 1.88573 D1 2.10754 -0.00000 0.00005 -0.00001 0.00004 2.10758 D2 -1.02873 0.00000 0.00004 0.00009 0.00013 -1.02860 D3 -2.10948 -0.00000 0.00006 -0.00000 0.00005 -2.10942 D4 1.03744 0.00000 0.00005 0.00010 0.00014 1.03758 D5 -0.00139 -0.00000 0.00005 0.00001 0.00006 -0.00133 D6 -3.13766 0.00000 0.00004 0.00011 0.00015 -3.13751 D7 -3.07960 0.00000 -0.00002 0.00013 0.00011 -3.07950 D8 -0.03538 -0.00000 0.00010 -0.00006 0.00004 -0.03534 D9 0.05654 0.00000 -0.00001 0.00003 0.00001 0.05655 D10 3.10076 -0.00001 0.00011 -0.00016 -0.00005 3.10071 D11 -0.57274 -0.00000 0.00024 -0.00004 0.00020 -0.57254 D12 2.55226 -0.00000 0.00038 -0.00001 0.00037 2.55263 D13 2.66368 0.00000 0.00012 0.00014 0.00026 2.66394 D14 -0.49451 0.00000 0.00026 0.00017 0.00043 -0.49407 D15 -0.11678 -0.00001 0.00028 -0.00010 0.00019 -0.11660 D16 3.04167 -0.00001 0.00014 -0.00013 0.00001 3.04168 D17 3.04167 -0.00001 0.00014 -0.00013 0.00001 3.04168 D18 -0.08306 -0.00001 0.00000 -0.00016 -0.00016 -0.08322 D19 -0.57274 -0.00000 0.00024 -0.00004 0.00020 -0.57254 D20 2.66368 0.00000 0.00012 0.00014 0.00026 2.66394 D21 2.55226 -0.00000 0.00038 -0.00001 0.00037 2.55263 D22 -0.49451 0.00000 0.00026 0.00017 0.00043 -0.49407 D23 -3.07960 0.00000 -0.00002 0.00013 0.00011 -3.07950 D24 0.05654 0.00000 -0.00001 0.00003 0.00001 0.05655 D25 -0.03538 -0.00000 0.00010 -0.00006 0.00004 -0.03534 D26 3.10076 -0.00001 0.00011 -0.00016 -0.00005 3.10071 D27 -2.10948 -0.00000 0.00006 -0.00000 0.00005 -2.10942 D28 -0.00139 -0.00000 0.00005 0.00001 0.00006 -0.00133 D29 2.10754 -0.00000 0.00005 -0.00001 0.00004 2.10758 D30 1.03744 0.00000 0.00005 0.00010 0.00014 1.03758 D31 -3.13766 0.00000 0.00004 0.00011 0.00015 -3.13751 D32 -1.02873 0.00000 0.00004 0.00009 0.00013 -1.02860 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-2.923072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000383 0.000600 -0.000070 2 6 0 0.000129 0.000982 1.499678 3 6 0 1.105539 -0.000587 2.261281 4 6 0 1.193414 -0.072215 3.725452 5 6 0 0.386212 0.396420 4.704017 6 6 0 -0.804608 1.255078 4.667901 7 6 0 -1.075792 2.255020 3.814352 8 6 0 -2.286758 3.136229 3.893577 9 1 0 -2.886814 3.074003 2.974540 10 1 0 -2.930448 2.864163 4.737226 11 1 0 -2.004950 4.192362 4.007149 12 1 0 -0.378896 2.461302 3.003304 13 1 0 -1.500563 1.095550 5.494815 14 1 0 0.667480 0.100549 5.715914 15 1 0 2.071005 -0.619448 4.073241 16 1 0 2.070132 -0.036501 1.749559 17 1 0 -0.975356 -0.002619 1.983858 18 1 0 -0.524586 -0.878626 -0.398944 19 1 0 -0.523532 0.880547 -0.399785 20 1 0 1.018548 0.000225 -0.404350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.516958 1.342375 0.000000 4 C 3.912562 2.526531 1.468554 0.000000 5 C 4.736452 3.251649 2.577209 1.352325 0.000000 6 C 4.900172 3.501143 3.319213 2.577209 1.468554 7 C 4.559647 3.405292 3.501143 3.251649 2.526531 8 C 5.497606 4.559647 4.900172 4.736452 3.912562 9 H 5.160429 4.466892 5.089276 5.206805 4.568725 10 H 6.263525 5.221859 5.534102 5.162580 4.134137 11 H 6.135963 5.279719 5.504909 5.338118 4.540095 12 H 3.901175 2.908217 2.969014 3.067958 2.782365 13 H 5.800476 4.405823 4.295233 3.428094 2.161958 14 H 5.755648 4.269885 3.483765 2.066009 1.091140 15 H 4.611268 3.361054 2.144368 1.091140 2.066009 16 H 2.710432 2.085367 1.092515 2.161958 3.428094 17 H 2.210893 1.089043 2.099307 2.782365 3.067958 18 H 1.098968 2.157267 3.241150 4.540095 5.338118 19 H 1.099349 2.157734 3.242151 4.568725 5.206805 20 H 1.095491 2.159282 2.667050 4.134137 5.162580 6 7 8 9 10 6 C 0.000000 7 C 1.342375 0.000000 8 C 2.516958 1.499748 0.000000 9 H 3.242151 2.157734 1.099349 0.000000 10 H 2.667050 2.159282 1.095491 1.775668 0.000000 11 H 3.241150 2.157267 1.098968 1.759174 1.775858 12 H 2.099307 1.089043 2.210893 2.581837 3.111141 13 H 1.092515 2.085367 2.710432 3.491097 2.397187 14 H 2.144368 3.361054 4.611268 5.384196 4.641172 15 H 3.483765 4.269885 5.755648 6.279227 6.131146 16 H 4.295233 4.405823 5.800476 5.978890 6.507365 17 H 2.969014 2.908217 3.901175 3.755093 4.429656 18 H 5.504909 5.279719 6.135963 5.708221 6.795357 19 H 5.089276 4.466892 5.160429 4.667164 6.009730 20 H 5.534102 5.221859 6.263525 6.009730 7.087489 11 12 13 14 15 11 H 0.000000 12 H 2.578435 0.000000 13 H 3.472435 3.054675 0.000000 14 H 5.177326 3.745172 2.395688 0.000000 15 H 6.306449 4.078945 4.209297 2.277422 0.000000 16 H 6.291764 3.715997 5.297013 4.209297 2.395688 17 H 4.769868 2.732387 3.715997 4.078945 3.745172 18 H 6.878957 4.769868 6.291764 6.306449 5.177326 19 H 5.708221 3.755093 5.978890 6.279227 5.384196 20 H 6.795357 4.429656 6.507365 6.131146 4.641172 16 17 18 19 20 16 H 0.000000 17 H 3.054675 0.000000 18 H 3.472435 2.578435 0.000000 19 H 3.491097 2.581837 1.759174 0.000000 20 H 2.397187 3.111141 1.775858 1.775668 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251255 2.737296 -1.528651 2 6 0 0.080299 1.700752 -0.496715 3 6 0 -0.557184 1.563279 0.676609 4 6 0 -0.251255 0.627747 1.766489 5 6 0 0.251255 -0.627747 1.766489 6 6 0 0.557184 -1.563279 0.676609 7 6 0 -0.080299 -1.700752 -0.496715 8 6 0 0.251255 -2.737296 -1.528651 9 1 0 0.526301 -2.273458 -2.486655 10 1 0 1.083619 -3.374003 -1.209472 11 1 0 -0.612384 -3.384523 -1.735907 12 1 0 -0.901747 -1.026322 -0.734167 13 1 0 1.351216 -2.277894 0.905579 14 1 0 0.461038 -1.041204 2.754229 15 1 0 -0.461038 1.041204 2.754229 16 1 0 -1.351216 2.277894 0.905579 17 1 0 0.901747 1.026322 -0.734167 18 1 0 0.612384 3.384523 -1.735907 19 1 0 -0.526301 2.273458 -2.486655 20 1 0 -1.083619 3.374003 -1.209472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158989 1.2367249 0.8681872 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3787098569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557174/Gau-10395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000083 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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) = -312.020078401 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0103 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 0.000006296 -0.000008013 0.000000833 2 6 -0.000001508 0.000001723 -0.000002720 3 6 -0.000011101 -0.000006055 0.000014279 4 6 0.000002933 0.000026605 -0.000005364 5 6 -0.000018567 -0.000015231 -0.000012980 6 6 0.000018023 0.000001019 -0.000006158 7 6 -0.000002589 0.000001258 -0.000002087 8 6 0.000002722 0.000001451 0.000009748 9 1 -0.000006880 0.000000608 -0.000008091 10 1 -0.000000780 0.000000634 -0.000001076 11 1 0.000001170 -0.000005952 -0.000000716 12 1 -0.000001825 0.000000384 0.000005147 13 1 0.000003391 0.000003606 0.000005918 14 1 -0.000000258 -0.000002784 0.000005756 15 1 0.000006123 -0.000001483 0.000001125 16 1 0.000001916 -0.000007467 0.000000309 17 1 0.000004533 -0.000002354 -0.000001970 18 1 0.000002037 0.000003618 0.000004479 19 1 -0.000004693 0.000007812 -0.000005488 20 1 -0.000000943 0.000000620 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026605 RMS 0.000007093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015272 RMS 0.000005282 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -3.61D-08 DEPred=-2.92D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00520 0.00769 0.00789 0.01182 0.01626 Eigenvalues --- 0.01635 0.01964 0.02027 0.02054 0.02210 Eigenvalues --- 0.02819 0.02851 0.03086 0.07084 0.07091 Eigenvalues --- 0.07225 0.07228 0.15807 0.15969 0.15979 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16108 0.21864 Eigenvalues --- 0.22000 0.22000 0.22012 0.22162 0.31259 Eigenvalues --- 0.32404 0.32404 0.33749 0.33789 0.33799 Eigenvalues --- 0.34182 0.34186 0.34387 0.34522 0.34545 Eigenvalues --- 0.34678 0.34805 0.34925 0.35912 0.36167 Eigenvalues --- 0.48007 0.54612 0.56682 0.56929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.84970241D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64869 0.93815 -0.58685 Iteration 1 RMS(Cart)= 0.00042327 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00000 -0.00000 0.00000 0.00000 2.83411 R2 2.07675 -0.00001 0.00001 -0.00001 0.00000 2.07675 R3 2.07747 0.00001 -0.00002 0.00001 -0.00001 2.07746 R4 2.07018 -0.00000 0.00000 0.00000 0.00000 2.07018 R5 2.53672 -0.00000 0.00001 0.00000 0.00001 2.53673 R6 2.05799 -0.00000 0.00001 -0.00001 0.00000 2.05800 R7 2.77516 -0.00001 -0.00002 0.00000 -0.00002 2.77515 R8 2.06455 0.00000 -0.00000 -0.00000 -0.00001 2.06455 R9 2.55552 -0.00001 -0.00000 0.00002 0.00002 2.55554 R10 2.06196 0.00001 -0.00001 0.00000 -0.00001 2.06195 R11 2.77516 -0.00001 -0.00002 0.00000 -0.00002 2.77515 R12 2.06196 0.00001 -0.00001 0.00000 -0.00001 2.06195 R13 2.53672 -0.00000 0.00001 0.00000 0.00001 2.53673 R14 2.06455 0.00000 -0.00000 -0.00000 -0.00001 2.06455 R15 2.83411 0.00000 -0.00000 0.00000 0.00000 2.83411 R16 2.05799 -0.00000 0.00001 -0.00001 0.00000 2.05800 R17 2.07747 0.00001 -0.00002 0.00001 -0.00001 2.07746 R18 2.07018 -0.00000 0.00000 0.00000 0.00000 2.07018 R19 2.07675 -0.00001 0.00001 -0.00001 0.00000 2.07675 A1 1.94236 -0.00001 0.00002 -0.00001 0.00001 1.94237 A2 1.94261 0.00000 -0.00001 0.00001 0.00000 1.94262 A3 1.94894 0.00000 -0.00001 0.00001 -0.00001 1.94893 A4 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A5 1.88573 0.00000 -0.00000 -0.00000 -0.00001 1.88573 A6 1.88496 -0.00000 0.00000 0.00000 0.00001 1.88497 A7 2.17392 -0.00000 -0.00000 -0.00001 -0.00002 2.17390 A8 2.03168 0.00000 0.00000 -0.00000 -0.00000 2.03168 A9 2.07757 0.00000 0.00000 0.00001 0.00002 2.07759 A10 2.23317 0.00002 -0.00005 0.00009 0.00003 2.23321 A11 2.05031 -0.00001 0.00004 -0.00005 -0.00001 2.05030 A12 1.99605 -0.00001 0.00003 -0.00005 -0.00002 1.99604 A13 2.30344 0.00001 -0.00009 0.00015 0.00006 2.30350 A14 1.97184 -0.00001 0.00006 -0.00007 -0.00001 1.97182 A15 2.00781 -0.00001 0.00003 -0.00008 -0.00005 2.00776 A16 2.30344 0.00001 -0.00009 0.00015 0.00006 2.30350 A17 2.00781 -0.00001 0.00003 -0.00008 -0.00005 2.00776 A18 1.97184 -0.00001 0.00006 -0.00007 -0.00001 1.97182 A19 2.23317 0.00002 -0.00005 0.00009 0.00003 2.23321 A20 1.99605 -0.00001 0.00003 -0.00005 -0.00002 1.99604 A21 2.05031 -0.00001 0.00004 -0.00005 -0.00001 2.05030 A22 2.17392 -0.00000 -0.00000 -0.00001 -0.00002 2.17390 A23 2.07757 0.00000 0.00000 0.00001 0.00002 2.07759 A24 2.03168 0.00000 0.00000 -0.00000 -0.00000 2.03168 A25 1.94261 0.00000 -0.00001 0.00001 0.00000 1.94262 A26 1.94894 0.00000 -0.00001 0.00001 -0.00001 1.94893 A27 1.94236 -0.00001 0.00002 -0.00001 0.00001 1.94237 A28 1.88496 -0.00000 0.00000 0.00000 0.00001 1.88497 A29 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A30 1.88573 0.00000 -0.00000 -0.00000 -0.00001 1.88573 D1 2.10758 -0.00000 0.00006 -0.00003 0.00003 2.10761 D2 -1.02860 0.00000 0.00001 0.00004 0.00005 -1.02855 D3 -2.10942 -0.00000 0.00007 -0.00003 0.00003 -2.10939 D4 1.03758 -0.00000 0.00002 0.00003 0.00006 1.03764 D5 -0.00133 0.00000 0.00006 -0.00002 0.00004 -0.00129 D6 -3.13751 0.00000 0.00001 0.00005 0.00006 -3.13745 D7 -3.07950 -0.00000 -0.00007 0.00008 0.00001 -3.07949 D8 -0.03534 -0.00000 0.00014 -0.00009 0.00005 -0.03529 D9 0.05655 -0.00000 -0.00003 0.00001 -0.00002 0.05653 D10 3.10071 -0.00000 0.00018 -0.00016 0.00003 3.10074 D11 -0.57254 0.00000 0.00030 0.00002 0.00031 -0.57223 D12 2.55263 0.00000 0.00045 -0.00006 0.00038 2.55302 D13 2.66394 0.00001 0.00009 0.00018 0.00027 2.66421 D14 -0.49407 0.00000 0.00025 0.00010 0.00034 -0.49373 D15 -0.11660 -0.00001 0.00037 -0.00022 0.00015 -0.11645 D16 3.04168 -0.00000 0.00021 -0.00014 0.00008 3.04176 D17 3.04168 -0.00000 0.00021 -0.00014 0.00008 3.04176 D18 -0.08322 0.00000 0.00006 -0.00005 0.00000 -0.08322 D19 -0.57254 0.00000 0.00030 0.00002 0.00031 -0.57223 D20 2.66394 0.00001 0.00009 0.00018 0.00027 2.66421 D21 2.55263 0.00000 0.00045 -0.00006 0.00038 2.55302 D22 -0.49407 0.00000 0.00025 0.00010 0.00034 -0.49373 D23 -3.07950 -0.00000 -0.00007 0.00008 0.00001 -3.07949 D24 0.05655 -0.00000 -0.00003 0.00001 -0.00002 0.05653 D25 -0.03534 -0.00000 0.00014 -0.00009 0.00005 -0.03529 D26 3.10071 -0.00000 0.00018 -0.00016 0.00003 3.10074 D27 -2.10942 -0.00000 0.00007 -0.00003 0.00003 -2.10939 D28 -0.00133 0.00000 0.00006 -0.00002 0.00004 -0.00129 D29 2.10758 -0.00000 0.00006 -0.00003 0.00003 2.10761 D30 1.03758 -0.00000 0.00002 0.00003 0.00006 1.03764 D31 -3.13751 0.00000 0.00001 0.00005 0.00006 -3.13745 D32 -1.02860 0.00000 0.00001 0.00004 0.00005 -1.02855 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-7.751655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,18) 1.099 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = 0.0 ! ! R6 R(2,17) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4686 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3523 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0911 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4686 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3424 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4997 -DE/DX = 0.0 ! ! R16 R(7,12) 1.089 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0993 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.2892 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.3035 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.6661 -DE/DX = 0.0 ! ! A4 A(18,1,19) 106.3054 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.0446 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5563 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.4069 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.0361 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9515 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.4742 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.3655 -DE/DX = 0.0 ! ! A13 A(3,4,5) 131.9774 -DE/DX = 0.0 ! ! A14 A(3,4,15) 112.9779 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.0388 -DE/DX = 0.0 ! ! A16 A(4,5,6) 131.9774 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.0388 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.9779 -DE/DX = 0.0 ! ! A19 A(5,6,7) 127.9515 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.3655 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.4742 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.5563 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.0361 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.4069 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3035 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6661 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2892 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0004 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3054 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0446 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 120.7554 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -58.9344 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -120.861 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 59.4491 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -0.0761 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -179.766 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.4422 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.0247 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 3.2401 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.6576 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -32.8041 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 146.2551 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 152.6326 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) -28.3082 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -6.6804 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 174.2756 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) 174.2756 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -4.7684 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -32.8041 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) 152.6326 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) 146.2551 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) -28.3082 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -176.4422 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 3.2401 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) -2.0247 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) 177.6576 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.861 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.0761 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7554 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.4491 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.766 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.9344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000383 0.000600 -0.000070 2 6 0 0.000129 0.000982 1.499678 3 6 0 1.105539 -0.000587 2.261281 4 6 0 1.193414 -0.072215 3.725452 5 6 0 0.386212 0.396420 4.704017 6 6 0 -0.804608 1.255078 4.667901 7 6 0 -1.075792 2.255020 3.814352 8 6 0 -2.286758 3.136229 3.893577 9 1 0 -2.886814 3.074003 2.974540 10 1 0 -2.930448 2.864163 4.737226 11 1 0 -2.004950 4.192362 4.007149 12 1 0 -0.378896 2.461302 3.003304 13 1 0 -1.500563 1.095550 5.494815 14 1 0 0.667480 0.100549 5.715914 15 1 0 2.071005 -0.619448 4.073241 16 1 0 2.070132 -0.036501 1.749559 17 1 0 -0.975356 -0.002619 1.983858 18 1 0 -0.524586 -0.878626 -0.398944 19 1 0 -0.523532 0.880547 -0.399785 20 1 0 1.018548 0.000225 -0.404350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.516958 1.342375 0.000000 4 C 3.912562 2.526531 1.468554 0.000000 5 C 4.736452 3.251649 2.577209 1.352325 0.000000 6 C 4.900172 3.501143 3.319213 2.577209 1.468554 7 C 4.559647 3.405292 3.501143 3.251649 2.526531 8 C 5.497606 4.559647 4.900172 4.736452 3.912562 9 H 5.160429 4.466892 5.089276 5.206805 4.568725 10 H 6.263525 5.221859 5.534102 5.162580 4.134137 11 H 6.135963 5.279719 5.504909 5.338118 4.540095 12 H 3.901175 2.908217 2.969014 3.067958 2.782365 13 H 5.800476 4.405823 4.295233 3.428094 2.161958 14 H 5.755648 4.269885 3.483765 2.066009 1.091140 15 H 4.611268 3.361054 2.144368 1.091140 2.066009 16 H 2.710432 2.085367 1.092515 2.161958 3.428094 17 H 2.210893 1.089043 2.099307 2.782365 3.067958 18 H 1.098968 2.157267 3.241150 4.540095 5.338118 19 H 1.099349 2.157734 3.242151 4.568725 5.206805 20 H 1.095491 2.159282 2.667050 4.134137 5.162580 6 7 8 9 10 6 C 0.000000 7 C 1.342375 0.000000 8 C 2.516958 1.499748 0.000000 9 H 3.242151 2.157734 1.099349 0.000000 10 H 2.667050 2.159282 1.095491 1.775668 0.000000 11 H 3.241150 2.157267 1.098968 1.759174 1.775858 12 H 2.099307 1.089043 2.210893 2.581837 3.111141 13 H 1.092515 2.085367 2.710432 3.491097 2.397187 14 H 2.144368 3.361054 4.611268 5.384196 4.641172 15 H 3.483765 4.269885 5.755648 6.279227 6.131146 16 H 4.295233 4.405823 5.800476 5.978890 6.507365 17 H 2.969014 2.908217 3.901175 3.755093 4.429656 18 H 5.504909 5.279719 6.135963 5.708221 6.795357 19 H 5.089276 4.466892 5.160429 4.667164 6.009730 20 H 5.534102 5.221859 6.263525 6.009730 7.087489 11 12 13 14 15 11 H 0.000000 12 H 2.578435 0.000000 13 H 3.472435 3.054675 0.000000 14 H 5.177326 3.745172 2.395688 0.000000 15 H 6.306449 4.078945 4.209297 2.277422 0.000000 16 H 6.291764 3.715997 5.297013 4.209297 2.395688 17 H 4.769868 2.732387 3.715997 4.078945 3.745172 18 H 6.878957 4.769868 6.291764 6.306449 5.177326 19 H 5.708221 3.755093 5.978890 6.279227 5.384196 20 H 6.795357 4.429656 6.507365 6.131146 4.641172 16 17 18 19 20 16 H 0.000000 17 H 3.054675 0.000000 18 H 3.472435 2.578435 0.000000 19 H 3.491097 2.581837 1.759174 0.000000 20 H 2.397187 3.111141 1.775858 1.775668 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251255 2.737296 -1.528651 2 6 0 0.080299 1.700752 -0.496715 3 6 0 -0.557184 1.563279 0.676609 4 6 0 -0.251255 0.627747 1.766489 5 6 0 0.251255 -0.627747 1.766489 6 6 0 0.557184 -1.563279 0.676609 7 6 0 -0.080299 -1.700752 -0.496715 8 6 0 0.251255 -2.737296 -1.528651 9 1 0 0.526301 -2.273458 -2.486655 10 1 0 1.083619 -3.374003 -1.209472 11 1 0 -0.612384 -3.384523 -1.735907 12 1 0 -0.901747 -1.026322 -0.734167 13 1 0 1.351216 -2.277894 0.905579 14 1 0 0.461038 -1.041204 2.754229 15 1 0 -0.461038 1.041204 2.754229 16 1 0 -1.351216 2.277894 0.905579 17 1 0 0.901747 1.026322 -0.734167 18 1 0 0.612384 3.384523 -1.735907 19 1 0 -0.526301 2.273458 -2.486655 20 1 0 -1.083619 3.374003 -1.209472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158989 1.2367249 0.8681872 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18361 -10.18361 -10.18092 Alpha occ. eigenvalues -- -10.18092 -10.18080 -10.18080 -0.80958 -0.78359 Alpha occ. eigenvalues -- -0.74905 -0.69780 -0.65944 -0.59264 -0.55456 Alpha occ. eigenvalues -- -0.50756 -0.47459 -0.45108 -0.42278 -0.40904 Alpha occ. eigenvalues -- -0.40836 -0.40549 -0.38922 -0.37328 -0.35224 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30427 -0.25965 -0.19729 Alpha virt. eigenvalues -- -0.03278 0.04622 0.09337 0.11423 0.12023 Alpha virt. eigenvalues -- 0.12092 0.13549 0.14462 0.16504 0.17060 Alpha virt. eigenvalues -- 0.17790 0.18626 0.19135 0.19653 0.21042 Alpha virt. eigenvalues -- 0.24642 0.27363 0.32251 0.35249 0.40112 Alpha virt. eigenvalues -- 0.40819 0.45589 0.48084 0.52113 0.54117 Alpha virt. eigenvalues -- 0.54850 0.55652 0.57265 0.57878 0.58833 Alpha virt. eigenvalues -- 0.59689 0.61960 0.64679 0.65905 0.67767 Alpha virt. eigenvalues -- 0.69427 0.72394 0.72643 0.73123 0.74504 Alpha virt. eigenvalues -- 0.77397 0.78177 0.84479 0.86288 0.86623 Alpha virt. eigenvalues -- 0.87440 0.87928 0.89782 0.90831 0.91422 Alpha virt. eigenvalues -- 0.91799 0.92949 0.93852 0.95369 0.96064 Alpha virt. eigenvalues -- 1.00570 1.01786 1.02401 1.09871 1.18040 Alpha virt. eigenvalues -- 1.18778 1.21808 1.30378 1.32433 1.35949 Alpha virt. eigenvalues -- 1.37202 1.40997 1.44024 1.53869 1.54579 Alpha virt. eigenvalues -- 1.61995 1.64429 1.66657 1.73294 1.77474 Alpha virt. eigenvalues -- 1.80419 1.88119 1.89198 1.91491 1.92755 Alpha virt. eigenvalues -- 1.97409 1.98446 2.01040 2.07138 2.08668 Alpha virt. eigenvalues -- 2.11284 2.17157 2.22182 2.23711 2.27085 Alpha virt. eigenvalues -- 2.29779 2.31654 2.33409 2.37659 2.41555 Alpha virt. eigenvalues -- 2.44112 2.44487 2.55126 2.60019 2.64758 Alpha virt. eigenvalues -- 2.68544 2.77346 2.87069 2.94255 2.95335 Alpha virt. eigenvalues -- 3.22943 4.09421 4.12286 4.15865 4.20067 Alpha virt. eigenvalues -- 4.31134 4.37050 4.43462 4.60230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104471 0.366708 -0.021711 0.005339 0.000148 0.000003 2 C 0.366708 4.862454 0.679916 -0.031949 -0.012427 -0.000153 3 C -0.021711 0.679916 4.859362 0.410656 -0.044232 -0.010582 4 C 0.005339 -0.031949 0.410656 4.894652 0.647106 -0.044232 5 C 0.000148 -0.012427 -0.044232 0.647106 4.894652 0.410656 6 C 0.000003 -0.000153 -0.010582 -0.044232 0.410656 4.859362 7 C -0.000005 -0.006866 -0.000153 -0.012427 -0.031949 0.679916 8 C -0.000006 -0.000005 0.000003 0.000148 0.005339 -0.021711 9 H -0.000001 0.000196 0.000017 -0.000006 -0.000133 -0.001133 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000160 -0.004993 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000145 -0.001368 12 H -0.000029 0.004094 0.004059 0.002849 -0.011426 -0.042536 13 H -0.000001 -0.000114 0.000087 0.005290 -0.041917 0.354559 14 H 0.000003 0.000027 0.005983 -0.035425 0.348366 -0.050828 15 H -0.000185 0.004723 -0.050828 0.348366 -0.035425 0.005983 16 H -0.012288 -0.056634 0.354559 -0.041917 0.005290 0.000087 17 H -0.056262 0.365032 -0.042536 -0.011426 0.002849 0.004059 18 H 0.366716 -0.030585 -0.001368 -0.000145 0.000008 -0.000003 19 H 0.364419 -0.030929 -0.001133 -0.000133 -0.000006 0.000017 20 H 0.373092 -0.036739 -0.004993 0.000160 0.000004 -0.000001 7 8 9 10 11 12 1 C -0.000005 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006866 -0.000005 0.000196 -0.000005 -0.000017 0.004094 3 C -0.000153 0.000003 0.000017 -0.000001 -0.000003 0.004059 4 C -0.012427 0.000148 -0.000006 0.000004 0.000008 0.002849 5 C -0.031949 0.005339 -0.000133 0.000160 -0.000145 -0.011426 6 C 0.679916 -0.021711 -0.001133 -0.004993 -0.001368 -0.042536 7 C 4.862454 0.366708 -0.030929 -0.036739 -0.030585 0.365032 8 C 0.366708 5.104471 0.364419 0.373092 0.366716 -0.056262 9 H -0.030929 0.364419 0.580713 -0.028919 -0.038098 -0.000089 10 H -0.036739 0.373092 -0.028919 0.560251 -0.027768 0.004433 11 H -0.030585 0.366716 -0.038098 -0.027768 0.575498 -0.001003 12 H 0.365032 -0.056262 -0.000089 0.004433 -0.001003 0.587860 13 H -0.056634 -0.012288 0.000110 0.007841 0.000213 0.006648 14 H 0.004723 -0.000185 -0.000001 -0.000004 0.000010 0.000060 15 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000114 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004094 -0.000029 -0.000052 -0.000005 0.000011 -0.000981 18 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 19 H 0.000196 -0.000001 -0.000016 0.000000 0.000001 -0.000052 20 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012288 -0.056262 0.366716 2 C -0.000114 0.000027 0.004723 -0.056634 0.365032 -0.030585 3 C 0.000087 0.005983 -0.050828 0.354559 -0.042536 -0.001368 4 C 0.005290 -0.035425 0.348366 -0.041917 -0.011426 -0.000145 5 C -0.041917 0.348366 -0.035425 0.005290 0.002849 0.000008 6 C 0.354559 -0.050828 0.005983 0.000087 0.004059 -0.000003 7 C -0.056634 0.004723 0.000027 -0.000114 0.004094 -0.000017 8 C -0.012288 -0.000185 0.000003 -0.000001 -0.000029 0.000000 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000052 0.000001 10 H 0.007841 -0.000004 -0.000000 0.000000 -0.000005 -0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 -0.000000 12 H 0.006648 0.000060 -0.000028 0.000009 -0.000981 0.000011 13 H 0.624171 -0.004654 -0.000202 0.000001 0.000009 -0.000000 14 H -0.004654 0.619721 -0.011380 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011380 0.619721 -0.004654 0.000060 0.000010 16 H 0.000001 -0.000202 -0.004654 0.624171 0.006648 0.000213 17 H 0.000009 -0.000028 0.000060 0.006648 0.587860 -0.001003 18 H -0.000000 -0.000000 0.000010 0.000213 -0.001003 0.575498 19 H 0.000000 -0.000000 -0.000001 0.000110 -0.000089 -0.038098 20 H 0.000000 -0.000000 -0.000004 0.007841 0.004433 -0.027768 19 20 1 C 0.364419 0.373092 2 C -0.030929 -0.036739 3 C -0.001133 -0.004993 4 C -0.000133 0.000160 5 C -0.000006 0.000004 6 C 0.000017 -0.000001 7 C 0.000196 -0.000005 8 C -0.000001 -0.000000 9 H -0.000016 0.000000 10 H 0.000000 -0.000000 11 H 0.000001 -0.000000 12 H -0.000052 -0.000005 13 H 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000001 -0.000004 16 H 0.000110 0.007841 17 H -0.000089 0.004433 18 H -0.038098 -0.027768 19 H 0.580713 -0.028919 20 H -0.028919 0.560251 Mulliken charges: 1 1 C -0.490410 2 C -0.076726 3 C -0.137102 4 C -0.136918 5 C -0.136918 6 C -0.137102 7 C -0.076726 8 C -0.490410 9 H 0.153920 10 H 0.152651 11 H 0.156531 12 H 0.137358 13 H 0.116881 14 H 0.123815 15 H 0.123815 16 H 0.116881 17 H 0.137358 18 H 0.156531 19 H 0.153920 20 H 0.152651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027308 2 C 0.060631 3 C -0.020221 4 C -0.013103 5 C -0.013103 6 C -0.020221 7 C 0.060631 8 C -0.027308 Electronic spatial extent (au): = 1383.4330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6503 Tot= 0.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4461 YY= -47.6591 ZZ= -47.0978 XY= -2.1189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0451 YY= 0.7419 ZZ= 1.3032 XY= -2.1189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 2.6505 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8570 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.0917 XYZ= -4.7237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.1414 YYYY= -1170.3251 ZZZZ= -580.6474 XXXY= 71.1258 XXXZ= -0.0000 YYYX= 60.1070 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -206.8790 XXZZ= -123.9450 YYZZ= -293.0942 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.4760 N-N= 3.323787098569D+02 E-N=-1.385941230848D+03 KE= 3.088398027324D+02 Symmetry A KE= 1.545200664573D+02 Symmetry B KE= 1.543197362751D+02 B after Tr= -0.000321 -0.000317 0.000067 Rot= 1.000000 0.000026 -0.000019 0.000030 Ang= 0.01 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 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49974784 B2=1.34237513 B3=1.46855407 B4=1.35232469 B5=1.46855407 B6=1.34237513 B7=1.49974784 B8=1.09934882 B9=1.09549101 B10=1.09896815 B11=1.08904336 B12=1.09251518 B13=1.0911399 B14=1.0911399 B15=1.09251518 B16=1.08904336 B17=1.09896815 B18=1.09934882 B19=1.09549101 A1=124.55625939 A2=127.9514515 A3=131.97744569 A4=131.97744569 A5=127.9514515 A6=124.55625939 A7=111.30349679 A8=111.66611793 A9=111.28921617 A10=119.0361145 A11=114.36549252 A12=115.03883526 A13=115.03883526 A14=117.47418248 A15=119.0361145 A16=111.28921617 A17=111.30349679 A18=111.66611793 D1=-176.44217812 D2=-32.80411337 D3=-6.68042291 D4=-32.80411337 D5=-176.44217812 D6=-120.86103787 D7=-0.07611162 D8=120.7554482 D9=3.24013526 D10=152.63260883 D11=174.27556852 D12=174.27556852 D13=-2.02466796 D14=3.24013526 D15=120.7554482 D16=-120.86103787 D17=-0.07611162 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H122 E,4Z,6E-octa-2 ,4,6-triene reactive conformer C2\\0,1\C,0.0003833947,0.0005995491,-0. 0000700123\C,0.0001294964,0.0009818101,1.4996777588\C,1.1055385587,-0. 0005872519,2.2612808864\C,1.193413502,-0.0722154513,3.7254524779\C,0.3 8621237,0.3964197187,4.704017485\C,-0.8046075897,1.2550782672,4.667901 3587\C,-1.0757923621,2.2550201981,3.8143523355\C,-2.2867578331,3.13622 94093,3.8935769637\H,-2.8868140818,3.0740032142,2.9745403861\H,-2.9304 475691,2.8641629989,4.7372261456\H,-2.0049502856,4.192362367,4.0071493 154\H,-0.3788959973,2.4613019572,3.0033044127\H,-1.5005626386,1.095549 9952,5.4948153351\H,0.6674804926,0.1005490525,5.7159142511\H,2.0710047 134,-0.6194477634,4.0732408262\H,2.0701321525,-0.0365011276,1.74955946 17\H,-0.9753558493,-0.0026185773,1.9838583223\H,-0.5245863524,-0.87862 60233,-0.3989436198\H,-0.5235323192,0.880547172,-0.3997853331\H,1.0185 475455,0.0002252195,-0.404349831\\Version=ES64L-G16RevC.01\State=1-A\H F=-312.0200784\RMSD=1.638e-09\RMSF=7.093e-06\Dipole=-0.1500755,0.10918 42,-0.176083\Quadrupole=0.3978614,-1.5271665,1.1293051,-1.4521877,-0.4 137791,-0.3100321\PG=C02 [X(C8H12)]\\@ The archive entry for this job was punched. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 3 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:57:51 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/557174/Gau-10395.chk" ------------------------------------------------------ C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2 ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0003833947,0.0005995491,-0.0000700123 C,0,0.0001294964,0.0009818101,1.4996777588 C,0,1.1055385587,-0.0005872519,2.2612808864 C,0,1.193413502,-0.0722154513,3.7254524779 C,0,0.38621237,0.3964197187,4.704017485 C,0,-0.8046075897,1.2550782672,4.6679013587 C,0,-1.0757923621,2.2550201981,3.8143523355 C,0,-2.2867578331,3.1362294093,3.8935769637 H,0,-2.8868140818,3.0740032142,2.9745403861 H,0,-2.9304475691,2.8641629989,4.7372261456 H,0,-2.0049502856,4.192362367,4.0071493154 H,0,-0.3788959973,2.4613019572,3.0033044127 H,0,-1.5005626386,1.0955499952,5.4948153351 H,0,0.6674804926,0.1005490525,5.7159142511 H,0,2.0710047134,-0.6194477634,4.0732408262 H,0,2.0701321525,-0.0365011276,1.7495594617 H,0,-0.9753558493,-0.0026185773,1.9838583223 H,0,-0.5245863524,-0.8786260233,-0.3989436198 H,0,-0.5235323192,0.880547172,-0.3997853331 H,0,1.0185475455,0.0002252195,-0.404349831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.099 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3424 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4686 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3523 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0911 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4686 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3424 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4997 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.089 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0993 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.2892 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.3035 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.6661 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 106.3054 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.0446 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.0004 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5563 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 116.4069 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 119.0361 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9515 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 117.4742 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.3655 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 131.9774 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 112.9779 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 115.0388 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 131.9774 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 115.0388 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 112.9779 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 127.9515 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 114.3655 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 117.4742 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 124.5563 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 119.0361 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 116.4069 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.3035 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.6661 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.2892 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.0004 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 106.3054 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.0446 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 120.7554 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -58.9344 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -120.861 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 59.4491 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -0.0761 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -179.766 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.4422 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -2.0247 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 3.2401 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 177.6576 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -32.8041 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 146.2551 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 152.6326 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,15) -28.3082 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -6.6804 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 174.2756 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,6) 174.2756 calculate D2E/DX2 analytically ! ! D18 D(15,4,5,14) -4.7684 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -32.8041 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,13) 152.6326 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,7) 146.2551 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,13) -28.3082 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -176.4422 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) 3.2401 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,8) -2.0247 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,12) 177.6576 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -120.861 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,10) -0.0761 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 120.7554 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 59.4491 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,10) -179.766 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,11) -58.9344 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 0.000383 0.000600 -0.000070 2 6 0 0.000129 0.000982 1.499678 3 6 0 1.105539 -0.000587 2.261281 4 6 0 1.193414 -0.072215 3.725452 5 6 0 0.386212 0.396420 4.704017 6 6 0 -0.804608 1.255078 4.667901 7 6 0 -1.075792 2.255020 3.814352 8 6 0 -2.286758 3.136229 3.893577 9 1 0 -2.886814 3.074003 2.974540 10 1 0 -2.930448 2.864163 4.737226 11 1 0 -2.004950 4.192362 4.007149 12 1 0 -0.378896 2.461302 3.003304 13 1 0 -1.500563 1.095550 5.494815 14 1 0 0.667480 0.100549 5.715914 15 1 0 2.071005 -0.619448 4.073241 16 1 0 2.070132 -0.036501 1.749559 17 1 0 -0.975356 -0.002619 1.983858 18 1 0 -0.524586 -0.878626 -0.398944 19 1 0 -0.523532 0.880547 -0.399785 20 1 0 1.018548 0.000225 -0.404350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.516958 1.342375 0.000000 4 C 3.912562 2.526531 1.468554 0.000000 5 C 4.736452 3.251649 2.577209 1.352325 0.000000 6 C 4.900172 3.501143 3.319213 2.577209 1.468554 7 C 4.559647 3.405292 3.501143 3.251649 2.526531 8 C 5.497606 4.559647 4.900172 4.736452 3.912562 9 H 5.160429 4.466892 5.089276 5.206805 4.568725 10 H 6.263525 5.221859 5.534102 5.162580 4.134137 11 H 6.135963 5.279719 5.504909 5.338118 4.540095 12 H 3.901175 2.908217 2.969014 3.067958 2.782365 13 H 5.800476 4.405823 4.295233 3.428094 2.161958 14 H 5.755648 4.269885 3.483765 2.066009 1.091140 15 H 4.611268 3.361054 2.144368 1.091140 2.066009 16 H 2.710432 2.085367 1.092515 2.161958 3.428094 17 H 2.210893 1.089043 2.099307 2.782365 3.067958 18 H 1.098968 2.157267 3.241150 4.540095 5.338118 19 H 1.099349 2.157734 3.242151 4.568725 5.206805 20 H 1.095491 2.159282 2.667050 4.134137 5.162580 6 7 8 9 10 6 C 0.000000 7 C 1.342375 0.000000 8 C 2.516958 1.499748 0.000000 9 H 3.242151 2.157734 1.099349 0.000000 10 H 2.667050 2.159282 1.095491 1.775668 0.000000 11 H 3.241150 2.157267 1.098968 1.759174 1.775858 12 H 2.099307 1.089043 2.210893 2.581837 3.111141 13 H 1.092515 2.085367 2.710432 3.491097 2.397187 14 H 2.144368 3.361054 4.611268 5.384196 4.641172 15 H 3.483765 4.269885 5.755648 6.279227 6.131146 16 H 4.295233 4.405823 5.800476 5.978890 6.507365 17 H 2.969014 2.908217 3.901175 3.755093 4.429656 18 H 5.504909 5.279719 6.135963 5.708221 6.795357 19 H 5.089276 4.466892 5.160429 4.667164 6.009730 20 H 5.534102 5.221859 6.263525 6.009730 7.087489 11 12 13 14 15 11 H 0.000000 12 H 2.578435 0.000000 13 H 3.472435 3.054675 0.000000 14 H 5.177326 3.745172 2.395688 0.000000 15 H 6.306449 4.078945 4.209297 2.277422 0.000000 16 H 6.291764 3.715997 5.297013 4.209297 2.395688 17 H 4.769868 2.732387 3.715997 4.078945 3.745172 18 H 6.878957 4.769868 6.291764 6.306449 5.177326 19 H 5.708221 3.755093 5.978890 6.279227 5.384196 20 H 6.795357 4.429656 6.507365 6.131146 4.641172 16 17 18 19 20 16 H 0.000000 17 H 3.054675 0.000000 18 H 3.472435 2.578435 0.000000 19 H 3.491097 2.581837 1.759174 0.000000 20 H 2.397187 3.111141 1.775858 1.775668 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251255 2.737296 -1.528651 2 6 0 0.080299 1.700752 -0.496715 3 6 0 -0.557184 1.563279 0.676609 4 6 0 -0.251255 0.627747 1.766489 5 6 0 0.251255 -0.627747 1.766489 6 6 0 0.557184 -1.563279 0.676609 7 6 0 -0.080299 -1.700752 -0.496715 8 6 0 0.251255 -2.737296 -1.528651 9 1 0 0.526301 -2.273458 -2.486655 10 1 0 1.083619 -3.374003 -1.209472 11 1 0 -0.612384 -3.384523 -1.735907 12 1 0 -0.901747 -1.026322 -0.734167 13 1 0 1.351216 -2.277894 0.905579 14 1 0 0.461038 -1.041204 2.754229 15 1 0 -0.461038 1.041204 2.754229 16 1 0 -1.351216 2.277894 0.905579 17 1 0 0.901747 1.026322 -0.734167 18 1 0 0.612384 3.384523 -1.735907 19 1 0 -0.526301 2.273458 -2.486655 20 1 0 -1.083619 3.374003 -1.209472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158989 1.2367249 0.8681872 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3787098569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557174/Gau-10395.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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) = -312.020078401 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=81789194. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 1.22D+02 9.17D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 2.44D+01 1.06D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 4.95D-01 9.22D-02. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 3.32D-03 6.59D-03. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 1.37D-05 4.54D-04. 30 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 2.08D-08 1.87D-05. 5 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.80D-11 4.76D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 1.85D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 203 with 33 vectors. Isotropic polarizability for W= 0.000000 89.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18361 -10.18361 -10.18092 Alpha occ. eigenvalues -- -10.18092 -10.18080 -10.18080 -0.80958 -0.78359 Alpha occ. eigenvalues -- -0.74905 -0.69780 -0.65944 -0.59264 -0.55456 Alpha occ. eigenvalues -- -0.50756 -0.47459 -0.45108 -0.42278 -0.40904 Alpha occ. eigenvalues -- -0.40836 -0.40549 -0.38922 -0.37328 -0.35224 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30427 -0.25965 -0.19729 Alpha virt. eigenvalues -- -0.03278 0.04622 0.09337 0.11423 0.12023 Alpha virt. eigenvalues -- 0.12092 0.13549 0.14462 0.16504 0.17060 Alpha virt. eigenvalues -- 0.17790 0.18626 0.19135 0.19653 0.21042 Alpha virt. eigenvalues -- 0.24642 0.27363 0.32251 0.35249 0.40112 Alpha virt. eigenvalues -- 0.40819 0.45589 0.48084 0.52113 0.54117 Alpha virt. eigenvalues -- 0.54850 0.55652 0.57265 0.57878 0.58833 Alpha virt. eigenvalues -- 0.59689 0.61960 0.64679 0.65905 0.67767 Alpha virt. eigenvalues -- 0.69427 0.72394 0.72643 0.73123 0.74504 Alpha virt. eigenvalues -- 0.77397 0.78177 0.84479 0.86288 0.86623 Alpha virt. eigenvalues -- 0.87440 0.87928 0.89782 0.90831 0.91422 Alpha virt. eigenvalues -- 0.91799 0.92949 0.93852 0.95369 0.96064 Alpha virt. eigenvalues -- 1.00570 1.01786 1.02401 1.09871 1.18040 Alpha virt. eigenvalues -- 1.18778 1.21808 1.30378 1.32433 1.35949 Alpha virt. eigenvalues -- 1.37202 1.40997 1.44024 1.53869 1.54579 Alpha virt. eigenvalues -- 1.61995 1.64429 1.66657 1.73294 1.77474 Alpha virt. eigenvalues -- 1.80419 1.88119 1.89198 1.91491 1.92755 Alpha virt. eigenvalues -- 1.97409 1.98446 2.01040 2.07138 2.08668 Alpha virt. eigenvalues -- 2.11284 2.17157 2.22182 2.23711 2.27085 Alpha virt. eigenvalues -- 2.29779 2.31654 2.33409 2.37659 2.41555 Alpha virt. eigenvalues -- 2.44112 2.44487 2.55126 2.60019 2.64758 Alpha virt. eigenvalues -- 2.68544 2.77346 2.87069 2.94255 2.95335 Alpha virt. eigenvalues -- 3.22943 4.09421 4.12286 4.15865 4.20067 Alpha virt. eigenvalues -- 4.31134 4.37050 4.43462 4.60230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104471 0.366708 -0.021711 0.005339 0.000148 0.000003 2 C 0.366708 4.862454 0.679916 -0.031950 -0.012427 -0.000153 3 C -0.021711 0.679916 4.859362 0.410656 -0.044232 -0.010582 4 C 0.005339 -0.031950 0.410656 4.894652 0.647106 -0.044232 5 C 0.000148 -0.012427 -0.044232 0.647106 4.894652 0.410656 6 C 0.000003 -0.000153 -0.010582 -0.044232 0.410656 4.859362 7 C -0.000005 -0.006866 -0.000153 -0.012427 -0.031950 0.679916 8 C -0.000006 -0.000005 0.000003 0.000148 0.005339 -0.021711 9 H -0.000001 0.000196 0.000017 -0.000006 -0.000133 -0.001133 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000160 -0.004993 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000145 -0.001368 12 H -0.000029 0.004094 0.004059 0.002849 -0.011426 -0.042536 13 H -0.000001 -0.000114 0.000087 0.005290 -0.041917 0.354559 14 H 0.000003 0.000027 0.005983 -0.035425 0.348366 -0.050828 15 H -0.000185 0.004723 -0.050828 0.348366 -0.035425 0.005983 16 H -0.012288 -0.056634 0.354559 -0.041917 0.005290 0.000087 17 H -0.056262 0.365032 -0.042536 -0.011426 0.002849 0.004059 18 H 0.366716 -0.030585 -0.001368 -0.000145 0.000008 -0.000003 19 H 0.364419 -0.030929 -0.001133 -0.000133 -0.000006 0.000017 20 H 0.373092 -0.036739 -0.004993 0.000160 0.000004 -0.000001 7 8 9 10 11 12 1 C -0.000005 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006866 -0.000005 0.000196 -0.000005 -0.000017 0.004094 3 C -0.000153 0.000003 0.000017 -0.000001 -0.000003 0.004059 4 C -0.012427 0.000148 -0.000006 0.000004 0.000008 0.002849 5 C -0.031950 0.005339 -0.000133 0.000160 -0.000145 -0.011426 6 C 0.679916 -0.021711 -0.001133 -0.004993 -0.001368 -0.042536 7 C 4.862454 0.366708 -0.030929 -0.036739 -0.030585 0.365032 8 C 0.366708 5.104471 0.364419 0.373092 0.366716 -0.056262 9 H -0.030929 0.364419 0.580713 -0.028919 -0.038098 -0.000089 10 H -0.036739 0.373092 -0.028919 0.560250 -0.027768 0.004433 11 H -0.030585 0.366716 -0.038098 -0.027768 0.575498 -0.001003 12 H 0.365032 -0.056262 -0.000089 0.004433 -0.001003 0.587860 13 H -0.056634 -0.012288 0.000110 0.007841 0.000213 0.006648 14 H 0.004723 -0.000185 -0.000001 -0.000004 0.000010 0.000060 15 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000114 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004094 -0.000029 -0.000052 -0.000005 0.000011 -0.000981 18 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 19 H 0.000196 -0.000001 -0.000016 0.000000 0.000001 -0.000052 20 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012288 -0.056262 0.366716 2 C -0.000114 0.000027 0.004723 -0.056634 0.365032 -0.030585 3 C 0.000087 0.005983 -0.050828 0.354559 -0.042536 -0.001368 4 C 0.005290 -0.035425 0.348366 -0.041917 -0.011426 -0.000145 5 C -0.041917 0.348366 -0.035425 0.005290 0.002849 0.000008 6 C 0.354559 -0.050828 0.005983 0.000087 0.004059 -0.000003 7 C -0.056634 0.004723 0.000027 -0.000114 0.004094 -0.000017 8 C -0.012288 -0.000185 0.000003 -0.000001 -0.000029 0.000000 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000052 0.000001 10 H 0.007841 -0.000004 -0.000000 0.000000 -0.000005 -0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 -0.000000 12 H 0.006648 0.000060 -0.000028 0.000009 -0.000981 0.000011 13 H 0.624171 -0.004654 -0.000202 0.000001 0.000009 -0.000000 14 H -0.004654 0.619721 -0.011380 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011380 0.619721 -0.004654 0.000060 0.000010 16 H 0.000001 -0.000202 -0.004654 0.624171 0.006648 0.000213 17 H 0.000009 -0.000028 0.000060 0.006648 0.587860 -0.001003 18 H -0.000000 -0.000000 0.000010 0.000213 -0.001003 0.575498 19 H 0.000000 -0.000000 -0.000001 0.000110 -0.000089 -0.038098 20 H 0.000000 -0.000000 -0.000004 0.007841 0.004433 -0.027768 19 20 1 C 0.364419 0.373092 2 C -0.030929 -0.036739 3 C -0.001133 -0.004993 4 C -0.000133 0.000160 5 C -0.000006 0.000004 6 C 0.000017 -0.000001 7 C 0.000196 -0.000005 8 C -0.000001 -0.000000 9 H -0.000016 0.000000 10 H 0.000000 -0.000000 11 H 0.000001 -0.000000 12 H -0.000052 -0.000005 13 H 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000001 -0.000004 16 H 0.000110 0.007841 17 H -0.000089 0.004433 18 H -0.038098 -0.027768 19 H 0.580713 -0.028919 20 H -0.028919 0.560250 Mulliken charges: 1 1 C -0.490410 2 C -0.076726 3 C -0.137102 4 C -0.136918 5 C -0.136918 6 C -0.137102 7 C -0.076726 8 C -0.490410 9 H 0.153920 10 H 0.152652 11 H 0.156531 12 H 0.137358 13 H 0.116881 14 H 0.123815 15 H 0.123815 16 H 0.116881 17 H 0.137358 18 H 0.156531 19 H 0.153920 20 H 0.152652 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027308 2 C 0.060631 3 C -0.020221 4 C -0.013103 5 C -0.013103 6 C -0.020221 7 C 0.060631 8 C -0.027308 APT charges: 1 1 C 0.095104 2 C 0.025142 3 C -0.001544 4 C 0.020087 5 C 0.020087 6 C -0.001544 7 C 0.025142 8 C 0.095104 9 H -0.043203 10 H -0.021963 11 H -0.041372 12 H 0.008406 13 H -0.015493 14 H -0.025165 15 H -0.025165 16 H -0.015493 17 H 0.008406 18 H -0.041372 19 H -0.043203 20 H -0.021963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011433 2 C 0.033548 3 C -0.017037 4 C -0.005078 5 C -0.005078 6 C -0.017037 7 C 0.033548 8 C -0.011433 Electronic spatial extent (au): = 1383.4330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6503 Tot= 0.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4461 YY= -47.6591 ZZ= -47.0978 XY= -2.1189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0451 YY= 0.7419 ZZ= 1.3032 XY= -2.1189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 2.6505 XYY= -0.0000 XXY= 0.0000 XXZ= -1.8570 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.0917 XYZ= -4.7237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.1414 YYYY= -1170.3250 ZZZZ= -580.6474 XXXY= 71.1258 XXXZ= -0.0000 YYYX= 60.1070 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -206.8789 XXZZ= -123.9450 YYZZ= -293.0942 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 20.4760 N-N= 3.323787098569D+02 E-N=-1.385941233142D+03 KE= 3.088398034810D+02 Symmetry A KE= 1.545200668451D+02 Symmetry B KE= 1.543197366358D+02 Exact polarizability: 58.132 -13.179 108.908 -0.000 0.000 102.712 Approx polarizability: 88.974 -18.864 146.200 -0.000 0.000 157.990 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 --- -2.3046 -0.0007 -0.0006 0.0003 3.3600 6.3629 Low frequencies --- 49.1700 76.4699 90.2558 Diagonal vibrational polarizability: 3.5644840 8.0601122 2.5900787 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 B A Frequencies -- 49.1684 76.4680 90.2558 Red. masses -- 1.6863 1.4518 3.1411 Frc consts -- 0.0024 0.0050 0.0151 IR Inten -- 0.0611 0.6752 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.02 -0.04 -0.02 -0.01 0.02 0.24 0.10 2 6 0.08 0.03 0.06 0.06 0.07 0.05 -0.01 0.13 -0.01 3 6 -0.07 -0.07 -0.04 -0.05 -0.05 -0.03 -0.05 0.01 -0.04 4 6 -0.04 -0.02 0.00 0.04 0.01 -0.00 -0.03 -0.01 -0.07 5 6 0.04 0.02 0.00 0.04 0.01 0.00 0.03 0.01 -0.07 6 6 0.07 0.07 -0.04 -0.05 -0.05 0.03 0.05 -0.01 -0.04 7 6 -0.08 -0.03 0.06 0.06 0.07 -0.05 0.01 -0.13 -0.01 8 6 -0.05 0.06 -0.02 -0.04 -0.02 0.01 -0.02 -0.24 0.10 9 1 -0.28 0.14 -0.05 0.20 -0.10 0.04 -0.12 -0.36 0.01 10 1 0.12 0.20 -0.17 -0.23 -0.21 0.14 0.04 -0.16 0.12 11 1 0.04 -0.10 0.10 -0.16 0.18 -0.09 -0.00 -0.32 0.26 12 1 -0.24 -0.18 0.20 0.23 0.24 -0.16 -0.03 -0.18 -0.03 13 1 0.24 0.21 -0.16 -0.22 -0.21 0.11 0.08 0.03 -0.02 14 1 0.07 0.01 -0.01 0.10 0.04 0.00 0.05 0.03 -0.07 15 1 -0.07 -0.01 -0.01 0.10 0.04 -0.00 -0.05 -0.03 -0.07 16 1 -0.24 -0.21 -0.16 -0.22 -0.21 -0.11 -0.08 -0.03 -0.02 17 1 0.24 0.18 0.20 0.23 0.24 0.16 0.03 0.18 -0.03 18 1 -0.04 0.10 0.10 -0.16 0.18 0.09 0.00 0.32 0.26 19 1 0.28 -0.14 -0.05 0.20 -0.10 -0.04 0.12 0.36 0.01 20 1 -0.12 -0.20 -0.17 -0.23 -0.21 -0.14 -0.04 0.16 0.12 4 5 6 B A A Frequencies -- 166.6237 176.0827 209.3193 Red. masses -- 3.0816 3.0243 1.1922 Frc consts -- 0.0504 0.0552 0.0308 IR Inten -- 0.6742 0.0088 0.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 -0.01 -0.14 0.01 -0.02 -0.00 0.00 -0.00 2 6 0.02 0.03 0.16 0.13 0.12 0.01 0.04 0.06 0.03 3 6 -0.02 0.11 0.14 0.15 0.06 0.01 -0.03 -0.01 -0.01 4 6 -0.02 0.05 0.08 0.12 0.05 0.01 -0.02 -0.01 -0.01 5 6 -0.02 0.05 -0.08 -0.12 -0.05 0.01 0.02 0.01 -0.01 6 6 -0.02 0.11 -0.14 -0.15 -0.06 0.01 0.03 0.01 -0.01 7 6 0.02 0.03 -0.16 -0.13 -0.12 0.01 -0.04 -0.06 0.03 8 6 0.02 -0.15 0.01 0.14 -0.01 -0.02 0.00 -0.00 -0.00 9 1 -0.10 -0.35 -0.11 0.10 0.11 0.02 0.37 0.06 0.13 10 1 0.09 -0.02 0.09 0.27 0.17 -0.01 -0.22 -0.23 0.14 11 1 0.05 -0.27 0.24 0.30 -0.20 -0.11 -0.08 0.22 -0.33 12 1 0.02 0.00 -0.26 -0.21 -0.23 -0.01 -0.10 -0.11 0.08 13 1 -0.03 0.10 -0.12 -0.07 0.02 -0.01 0.10 0.08 -0.05 14 1 0.00 -0.05 -0.13 -0.19 -0.08 0.02 0.04 0.02 -0.01 15 1 0.00 -0.05 0.13 0.19 0.08 0.02 -0.04 -0.02 -0.01 16 1 -0.03 0.10 0.12 0.07 -0.02 -0.01 -0.10 -0.08 -0.05 17 1 0.02 0.00 0.26 0.21 0.23 -0.01 0.10 0.11 0.08 18 1 0.05 -0.27 -0.24 -0.30 0.20 -0.11 0.08 -0.22 -0.33 19 1 -0.10 -0.35 0.11 -0.10 -0.11 0.02 -0.37 -0.06 0.13 20 1 0.09 -0.02 -0.09 -0.27 -0.17 -0.01 0.22 0.23 0.14 7 8 9 B B A Frequencies -- 212.8308 256.2396 310.9024 Red. masses -- 1.3756 2.1054 3.1729 Frc consts -- 0.0367 0.0814 0.1807 IR Inten -- 1.7721 6.4001 1.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.08 -0.02 -0.01 0.04 0.00 -0.13 2 6 -0.08 -0.06 -0.00 0.08 0.02 -0.02 -0.10 0.15 0.07 3 6 -0.01 0.04 0.05 0.14 0.06 0.02 -0.06 0.17 0.10 4 6 0.03 0.03 0.02 -0.10 -0.04 -0.00 -0.00 0.01 -0.02 5 6 0.03 0.03 -0.02 -0.10 -0.04 0.00 0.00 -0.01 -0.02 6 6 -0.01 0.04 -0.05 0.14 0.06 -0.02 0.06 -0.17 0.10 7 6 -0.08 -0.06 0.00 0.08 0.02 0.02 0.10 -0.15 0.07 8 6 0.04 -0.02 -0.01 -0.08 -0.02 0.01 -0.04 -0.00 -0.13 9 1 0.41 0.04 0.12 0.06 -0.07 0.02 -0.20 0.20 -0.08 10 1 -0.16 -0.18 0.17 -0.24 -0.22 0.02 0.00 -0.07 -0.40 11 1 -0.01 0.15 -0.33 -0.23 0.19 -0.03 -0.09 0.06 -0.13 12 1 -0.15 -0.14 0.02 0.03 -0.01 0.11 0.15 -0.07 0.14 13 1 0.07 0.11 -0.09 0.20 0.12 -0.02 0.03 -0.17 0.21 14 1 0.09 0.02 -0.04 -0.38 -0.16 0.01 -0.03 0.07 0.02 15 1 0.09 0.02 0.04 -0.38 -0.16 -0.01 0.03 -0.07 0.02 16 1 0.07 0.11 0.09 0.20 0.12 0.02 -0.03 0.17 0.21 17 1 -0.15 -0.14 -0.02 0.03 -0.01 -0.11 -0.15 0.07 0.14 18 1 -0.01 0.15 0.33 -0.23 0.19 0.03 0.09 -0.06 -0.13 19 1 0.41 0.04 -0.12 0.06 -0.07 -0.02 0.20 -0.20 -0.08 20 1 -0.16 -0.18 -0.17 -0.24 -0.22 -0.02 -0.00 0.07 -0.40 10 11 12 B A A Frequencies -- 413.7651 471.9197 580.6143 Red. masses -- 2.9251 2.7964 4.0160 Frc consts -- 0.2950 0.3669 0.7977 IR Inten -- 0.2351 0.3641 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.16 0.02 0.05 -0.06 -0.01 0.09 -0.13 2 6 0.09 -0.13 0.00 -0.09 0.01 -0.04 0.02 0.05 -0.06 3 6 -0.02 0.01 -0.06 -0.04 -0.10 -0.01 0.10 -0.10 0.02 4 6 -0.03 0.16 0.01 0.18 0.07 0.12 -0.18 -0.07 0.22 5 6 -0.03 0.16 -0.01 -0.18 -0.07 0.12 0.18 0.07 0.22 6 6 -0.02 0.01 0.06 0.04 0.10 -0.01 -0.10 0.10 0.02 7 6 0.09 -0.13 -0.00 0.09 -0.01 -0.04 -0.02 -0.05 -0.06 8 6 -0.03 -0.06 -0.16 -0.02 -0.05 -0.06 0.01 -0.09 -0.13 9 1 -0.15 0.10 -0.12 -0.04 -0.12 -0.10 -0.03 -0.01 -0.10 10 1 -0.02 -0.17 -0.40 -0.11 -0.19 -0.12 0.03 -0.11 -0.22 11 1 -0.10 0.04 -0.16 -0.16 0.10 0.03 0.00 -0.08 -0.16 12 1 0.12 -0.10 -0.06 -0.06 -0.17 0.03 0.03 -0.05 -0.25 13 1 -0.02 0.06 0.23 0.22 0.29 -0.03 -0.16 0.02 0.00 14 1 0.06 0.23 -0.00 -0.30 -0.19 0.09 0.37 -0.00 0.15 15 1 0.06 0.23 0.00 0.30 0.19 0.09 -0.37 0.00 0.15 16 1 -0.02 0.06 -0.23 -0.22 -0.29 -0.03 0.16 -0.02 0.00 17 1 0.12 -0.10 0.06 0.06 0.17 0.03 -0.03 0.05 -0.25 18 1 -0.10 0.04 0.16 0.16 -0.10 0.03 -0.00 0.08 -0.16 19 1 -0.15 0.10 0.12 0.04 0.12 -0.10 0.03 0.01 -0.10 20 1 -0.02 -0.17 0.40 0.11 0.19 -0.12 -0.03 0.11 -0.22 13 14 15 B B A Frequencies -- 695.5571 794.2803 819.3188 Red. masses -- 1.3652 2.3304 1.7124 Frc consts -- 0.3892 0.8662 0.6773 IR Inten -- 7.7685 12.4867 0.2062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.05 -0.08 -0.01 -0.01 -0.03 2 6 0.05 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.06 -0.05 3 6 -0.04 0.01 -0.03 0.05 -0.04 0.04 0.04 0.13 0.03 4 6 -0.04 -0.05 -0.06 -0.11 -0.01 0.17 -0.05 0.01 0.03 5 6 -0.04 -0.05 0.06 -0.11 -0.01 -0.17 0.05 -0.01 0.03 6 6 -0.04 0.01 0.03 0.05 -0.04 -0.04 -0.04 -0.13 0.03 7 6 0.05 0.04 -0.03 0.02 -0.04 0.03 0.02 0.06 -0.05 8 6 0.01 0.00 -0.01 -0.01 0.05 0.08 0.01 0.01 -0.03 9 1 -0.00 -0.15 -0.09 -0.03 0.15 0.12 0.06 -0.26 -0.15 10 1 -0.07 -0.09 0.01 0.01 0.06 0.03 -0.07 -0.01 0.14 11 1 -0.09 0.09 0.12 0.00 0.05 0.02 -0.04 0.03 0.15 12 1 -0.17 -0.19 0.09 0.14 0.10 0.04 -0.27 -0.20 0.23 13 1 0.19 0.22 -0.10 -0.02 -0.05 0.15 0.28 0.14 -0.22 14 1 0.45 0.20 0.06 0.51 0.10 -0.26 0.08 0.06 0.06 15 1 0.45 0.20 -0.06 0.51 0.10 0.26 -0.08 -0.06 0.06 16 1 0.19 0.22 0.10 -0.02 -0.05 -0.15 -0.28 -0.14 -0.22 17 1 -0.17 -0.19 -0.09 0.14 0.10 -0.04 0.27 0.20 0.23 18 1 -0.09 0.09 -0.12 0.00 0.05 -0.02 0.04 -0.03 0.15 19 1 -0.00 -0.15 0.09 -0.03 0.15 -0.12 -0.06 0.26 -0.15 20 1 -0.07 -0.09 -0.01 0.01 0.06 -0.03 0.07 0.01 0.14 16 17 18 A B B Frequencies -- 870.2295 883.4915 923.8681 Red. masses -- 2.1524 2.2074 1.5880 Frc consts -- 0.9604 1.0152 0.7986 IR Inten -- 1.8225 9.7564 13.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 -0.01 -0.04 -0.00 -0.03 -0.03 0.09 2 6 -0.07 0.02 0.00 -0.04 -0.03 -0.03 -0.05 0.04 -0.01 3 6 0.14 -0.07 0.06 0.05 0.15 0.02 0.08 -0.04 -0.01 4 6 -0.01 -0.05 -0.11 -0.03 -0.10 -0.12 -0.05 0.03 -0.02 5 6 0.01 0.05 -0.11 -0.03 -0.10 0.12 -0.05 0.03 0.02 6 6 -0.14 0.07 0.06 0.05 0.15 -0.02 0.08 -0.04 0.01 7 6 0.07 -0.02 0.00 -0.04 -0.03 0.03 -0.05 0.04 0.01 8 6 0.03 0.03 0.05 -0.01 -0.04 0.00 -0.03 -0.03 -0.09 9 1 -0.16 0.10 0.03 -0.04 0.19 0.10 0.19 -0.21 -0.11 10 1 -0.03 -0.18 -0.22 0.06 -0.02 -0.14 0.01 0.18 0.25 11 1 -0.18 0.27 0.16 0.05 -0.06 -0.16 0.17 -0.29 -0.13 12 1 -0.12 -0.28 -0.08 0.24 0.20 -0.27 0.05 0.23 0.20 13 1 0.01 0.25 0.08 -0.21 -0.11 0.07 0.07 -0.04 0.04 14 1 0.10 0.12 -0.10 0.30 0.06 0.11 0.09 0.19 0.06 15 1 -0.10 -0.12 -0.10 0.30 0.06 -0.11 0.09 0.19 -0.06 16 1 -0.01 -0.25 0.08 -0.21 -0.11 -0.07 0.07 -0.04 -0.04 17 1 0.12 0.28 -0.08 0.24 0.20 0.27 0.05 0.23 -0.20 18 1 0.18 -0.27 0.16 0.05 -0.06 0.16 0.17 -0.29 0.13 19 1 0.16 -0.10 0.03 -0.04 0.19 -0.10 0.19 -0.21 0.11 20 1 0.03 0.18 -0.22 0.06 -0.02 0.14 0.01 0.18 -0.25 19 20 21 A A B Frequencies -- 994.9312 1005.1739 1011.0759 Red. masses -- 1.4356 1.6928 1.1020 Frc consts -- 0.8373 1.0077 0.6638 IR Inten -- 2.2003 7.7561 46.2385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.01 -0.03 0.08 -0.01 -0.00 -0.02 2 6 0.01 -0.03 0.03 -0.00 0.04 -0.04 -0.01 -0.02 0.00 3 6 0.00 -0.04 0.05 -0.02 0.06 -0.07 -0.03 -0.05 -0.00 4 6 0.09 0.02 -0.04 0.06 0.07 0.06 0.00 0.01 -0.01 5 6 -0.09 -0.02 -0.04 -0.06 -0.07 0.06 0.00 0.01 0.01 6 6 -0.00 0.04 0.05 0.02 -0.06 -0.07 -0.03 -0.05 0.00 7 6 -0.01 0.03 0.03 0.00 -0.04 -0.04 -0.01 -0.02 -0.00 8 6 -0.01 -0.02 -0.06 0.01 0.03 0.08 -0.01 -0.00 0.02 9 1 0.10 -0.14 -0.09 -0.11 0.17 0.11 -0.03 0.10 0.07 10 1 -0.01 0.07 0.11 0.01 -0.05 -0.09 0.01 0.01 -0.01 11 1 0.07 -0.14 -0.05 -0.08 0.15 0.05 0.02 -0.02 -0.05 12 1 -0.01 0.07 0.15 0.05 -0.05 -0.20 0.28 0.26 -0.21 13 1 -0.03 0.06 0.18 0.03 -0.10 -0.21 0.36 0.31 -0.23 14 1 0.51 0.27 -0.04 0.51 0.09 0.01 -0.04 0.03 0.03 15 1 -0.51 -0.27 -0.04 -0.51 -0.09 0.01 -0.04 0.03 -0.03 16 1 0.03 -0.06 0.18 -0.03 0.10 -0.21 0.36 0.31 0.23 17 1 0.01 -0.07 0.15 -0.05 0.05 -0.20 0.28 0.26 0.21 18 1 -0.07 0.14 -0.05 0.08 -0.15 0.05 0.02 -0.02 0.05 19 1 -0.10 0.14 -0.09 0.11 -0.17 0.11 -0.03 0.10 -0.07 20 1 0.01 -0.07 0.11 -0.01 0.05 -0.09 0.01 0.01 0.01 22 23 24 A B A Frequencies -- 1023.1386 1076.8644 1078.7554 Red. masses -- 1.0962 1.5495 1.5237 Frc consts -- 0.6761 1.0587 1.0447 IR Inten -- 2.2359 1.4573 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.07 0.07 0.04 -0.07 -0.06 -0.04 2 6 0.01 0.01 0.01 -0.07 -0.07 -0.04 0.07 0.07 0.05 3 6 0.04 0.02 0.03 0.03 0.00 0.02 -0.01 -0.01 -0.01 4 6 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 5 6 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 6 6 -0.04 -0.02 0.03 0.03 0.00 -0.02 0.01 0.01 -0.01 7 6 -0.01 -0.01 0.01 -0.07 -0.07 0.04 -0.07 -0.07 0.05 8 6 -0.02 -0.02 0.00 0.07 0.07 -0.04 0.07 0.06 -0.04 9 1 0.00 0.09 0.06 -0.04 -0.32 -0.25 -0.04 -0.32 -0.25 10 1 0.02 0.03 -0.00 -0.14 -0.13 0.09 -0.14 -0.14 0.08 11 1 0.05 -0.08 -0.10 -0.13 0.20 0.37 -0.12 0.18 0.36 12 1 0.28 0.29 -0.16 0.15 0.13 -0.13 0.19 0.19 -0.13 13 1 0.35 0.35 -0.16 -0.03 -0.06 -0.01 0.01 0.01 -0.00 14 1 -0.01 0.03 -0.00 -0.01 0.05 0.03 -0.01 0.01 0.00 15 1 0.01 -0.03 -0.00 -0.01 0.05 -0.03 0.01 -0.01 0.00 16 1 -0.35 -0.35 -0.16 -0.03 -0.06 0.01 -0.01 -0.01 -0.00 17 1 -0.28 -0.29 -0.16 0.15 0.13 0.13 -0.19 -0.19 -0.13 18 1 -0.05 0.08 -0.10 -0.13 0.20 -0.37 0.12 -0.18 0.36 19 1 -0.00 -0.09 0.06 -0.04 -0.32 0.25 0.04 0.32 -0.25 20 1 -0.02 -0.03 -0.00 -0.14 -0.13 -0.09 0.14 0.14 0.08 25 26 27 B A B Frequencies -- 1093.3077 1131.6236 1143.3146 Red. masses -- 2.1119 2.1795 2.2455 Frc consts -- 1.4874 1.6444 1.7294 IR Inten -- 4.1072 0.4850 2.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.07 0.09 -0.11 0.01 0.09 -0.10 0.01 2 6 0.00 -0.02 0.09 -0.09 0.14 -0.07 -0.09 0.14 -0.06 3 6 0.08 -0.09 0.09 0.03 -0.02 -0.02 0.04 -0.05 -0.01 4 6 -0.04 0.07 -0.09 -0.02 -0.01 0.02 -0.03 0.02 0.04 5 6 -0.04 0.07 0.09 0.02 0.01 0.02 -0.03 0.02 -0.04 6 6 0.08 -0.09 -0.09 -0.03 0.02 -0.02 0.04 -0.05 0.01 7 6 0.00 -0.02 -0.09 0.09 -0.14 -0.07 -0.09 0.14 0.06 8 6 -0.01 0.03 0.07 -0.09 0.11 0.01 0.09 -0.10 -0.01 9 1 -0.06 0.15 0.11 0.14 -0.06 0.00 -0.15 0.05 -0.01 10 1 0.02 0.04 -0.01 -0.06 0.34 0.42 0.06 -0.35 -0.42 11 1 -0.03 0.08 -0.01 0.06 -0.11 0.07 -0.07 0.13 -0.04 12 1 -0.11 -0.19 -0.16 0.10 -0.10 0.01 -0.09 0.13 0.05 13 1 -0.06 -0.28 -0.22 0.00 0.12 0.22 0.02 -0.12 -0.19 14 1 -0.06 0.38 0.22 0.04 -0.13 -0.04 0.02 0.09 -0.02 15 1 -0.06 0.38 -0.22 -0.04 0.13 -0.04 0.02 0.09 0.02 16 1 -0.06 -0.28 0.22 -0.00 -0.12 0.22 0.02 -0.12 0.19 17 1 -0.11 -0.19 0.16 -0.10 0.10 0.01 -0.09 0.13 -0.05 18 1 -0.03 0.08 0.01 -0.06 0.11 0.07 -0.07 0.13 0.04 19 1 -0.06 0.15 -0.11 -0.14 0.06 0.00 -0.15 0.05 0.01 20 1 0.02 0.04 0.01 0.06 -0.34 0.42 0.06 -0.35 0.42 28 29 30 A B A Frequencies -- 1282.4093 1341.9025 1361.4230 Red. masses -- 1.0992 1.3101 1.3502 Frc consts -- 1.0651 1.3899 1.4744 IR Inten -- 0.0203 0.1644 0.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 0.01 0.03 2 6 0.00 0.00 -0.01 0.02 -0.04 0.03 0.05 0.00 -0.08 3 6 -0.03 -0.01 0.03 -0.05 0.01 0.08 -0.01 0.03 -0.05 4 6 0.02 -0.03 -0.00 0.00 0.01 -0.04 0.00 -0.03 0.03 5 6 -0.02 0.03 -0.00 0.00 0.01 0.04 -0.00 0.03 0.03 6 6 0.03 0.01 0.03 -0.05 0.01 -0.08 0.01 -0.03 -0.05 7 6 -0.00 -0.00 -0.01 0.02 -0.04 -0.03 -0.05 -0.00 -0.08 8 6 -0.02 0.02 -0.01 0.03 -0.02 0.02 0.03 -0.01 0.03 9 1 0.04 -0.02 -0.01 -0.07 0.08 0.04 -0.11 0.08 0.03 10 1 -0.01 0.07 0.07 0.03 -0.04 -0.03 0.02 -0.03 -0.02 11 1 0.02 -0.05 -0.01 -0.05 0.09 0.03 -0.07 0.13 -0.01 12 1 -0.05 -0.18 -0.35 0.11 0.29 0.60 -0.01 0.14 0.20 13 1 0.00 -0.07 -0.10 -0.05 0.02 -0.01 0.07 0.19 0.48 14 1 -0.19 0.48 0.22 -0.01 0.02 0.05 -0.09 0.28 0.15 15 1 0.19 -0.48 0.22 -0.01 0.02 -0.05 0.09 -0.28 0.15 16 1 -0.00 0.07 -0.10 -0.05 0.02 0.01 -0.07 -0.19 0.48 17 1 0.05 0.18 -0.35 0.11 0.29 -0.60 0.01 -0.14 0.20 18 1 -0.02 0.05 -0.01 -0.05 0.09 -0.03 0.07 -0.13 -0.01 19 1 -0.04 0.02 -0.01 -0.07 0.08 -0.04 0.11 -0.08 0.03 20 1 0.01 -0.07 0.07 0.03 -0.04 0.03 -0.02 0.03 -0.02 31 32 33 B A B Frequencies -- 1361.5039 1362.0160 1440.4007 Red. masses -- 1.2645 1.2253 1.2638 Frc consts -- 1.3811 1.3393 1.5449 IR Inten -- 6.9257 0.1751 2.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.07 0.08 2 6 -0.06 0.02 0.06 -0.05 0.04 0.01 -0.00 0.01 -0.01 3 6 0.03 -0.03 0.02 0.05 -0.04 -0.04 0.00 0.00 -0.01 4 6 0.02 -0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 5 6 0.02 -0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.03 -0.03 -0.02 -0.05 0.04 -0.04 0.00 0.00 0.01 7 6 -0.06 0.02 -0.06 0.05 -0.04 0.01 -0.00 0.01 0.01 8 6 0.02 -0.01 0.02 0.01 -0.01 -0.00 0.02 -0.07 -0.08 9 1 -0.09 0.05 0.01 0.00 0.05 0.03 0.00 0.38 0.15 10 1 0.01 -0.02 -0.02 0.01 0.01 0.02 0.04 0.18 0.33 11 1 -0.05 0.09 -0.02 -0.02 0.02 0.05 -0.22 0.15 0.31 12 1 -0.07 0.02 -0.05 0.11 0.18 0.43 -0.01 -0.01 -0.04 13 1 0.11 0.25 0.61 -0.11 -0.13 -0.36 -0.00 -0.02 -0.03 14 1 -0.04 0.07 0.06 -0.09 0.27 0.13 -0.01 0.04 0.01 15 1 -0.04 0.07 -0.06 0.09 -0.27 0.13 -0.01 0.04 -0.01 16 1 0.11 0.25 -0.61 0.11 0.13 -0.36 -0.00 -0.02 0.03 17 1 -0.07 0.02 0.05 -0.11 -0.18 0.43 -0.01 -0.01 0.04 18 1 -0.05 0.09 0.02 0.02 -0.02 0.05 -0.22 0.15 -0.31 19 1 -0.09 0.05 -0.01 -0.00 -0.05 0.03 0.00 0.38 -0.15 20 1 0.01 -0.02 0.02 -0.01 -0.01 0.02 0.04 0.18 -0.33 34 35 36 A B B Frequencies -- 1442.9726 1471.2164 1507.2461 Red. masses -- 1.2606 1.4589 1.0459 Frc consts -- 1.5465 1.8605 1.3999 IR Inten -- 0.1996 1.6706 11.6742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.08 -0.01 0.01 -0.00 -0.03 -0.03 -0.02 2 6 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.00 0.01 -0.03 0.04 -0.01 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.04 -0.08 0.10 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.04 -0.08 -0.10 -0.00 0.00 0.00 6 6 0.01 -0.00 0.01 -0.03 0.04 0.01 0.00 -0.00 -0.00 7 6 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 8 6 0.02 -0.07 -0.08 -0.01 0.01 0.00 -0.03 -0.03 0.02 9 1 0.00 0.38 0.15 0.05 -0.04 -0.00 0.27 -0.22 -0.01 10 1 0.04 0.18 0.33 -0.00 -0.01 -0.04 0.33 0.32 -0.22 11 1 -0.23 0.16 0.31 0.03 -0.04 -0.01 -0.22 0.26 -0.02 12 1 -0.02 -0.02 -0.06 0.02 0.01 0.03 0.02 0.02 -0.02 13 1 0.01 -0.01 -0.01 -0.04 0.03 -0.02 0.01 0.01 -0.00 14 1 0.02 -0.04 -0.02 -0.25 0.59 0.24 0.00 -0.01 -0.00 15 1 -0.02 0.04 -0.02 -0.25 0.59 -0.24 0.00 -0.01 0.00 16 1 -0.01 0.01 -0.01 -0.04 0.03 0.02 0.01 0.01 0.00 17 1 0.02 0.02 -0.06 0.02 0.01 -0.03 0.02 0.02 0.02 18 1 0.23 -0.16 0.31 0.03 -0.04 0.01 -0.22 0.26 0.02 19 1 -0.00 -0.38 0.15 0.05 -0.04 0.00 0.27 -0.22 0.01 20 1 -0.04 -0.18 0.33 -0.00 -0.01 0.04 0.33 0.32 0.22 37 38 39 A A B Frequencies -- 1507.5918 1520.8160 1521.4590 Red. masses -- 1.0458 1.0589 1.0602 Frc consts -- 1.4005 1.4430 1.4460 IR Inten -- 1.7705 9.2587 7.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 -0.02 -0.01 -0.03 0.02 0.01 2 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 3 6 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 0.03 4 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 6 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 7 6 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 8 6 -0.03 -0.02 0.02 -0.03 0.02 -0.01 -0.03 0.02 -0.01 9 1 0.27 -0.22 -0.01 0.39 0.11 0.16 0.40 0.11 0.16 10 1 0.33 0.32 -0.22 -0.04 -0.15 -0.27 -0.04 -0.15 -0.27 11 1 -0.22 0.26 -0.01 0.07 -0.22 0.38 0.07 -0.22 0.38 12 1 0.02 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 13 1 0.01 0.01 -0.00 0.00 0.03 0.07 0.00 0.03 0.07 14 1 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 -0.02 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.01 -0.02 -0.00 16 1 -0.01 -0.01 -0.00 -0.00 -0.03 0.07 0.00 0.03 -0.07 17 1 -0.02 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 1 0.22 -0.26 -0.01 -0.07 0.22 0.38 0.07 -0.22 -0.38 19 1 -0.27 0.22 -0.01 -0.39 -0.11 0.16 0.40 0.11 -0.16 20 1 -0.33 -0.32 -0.22 0.04 0.15 -0.27 -0.04 -0.15 0.27 40 41 42 A B A Frequencies -- 1684.8902 1730.3569 1730.3795 Red. masses -- 7.3375 5.4366 4.7006 Frc consts -- 12.2728 9.5907 8.2925 IR Inten -- 2.4643 7.6611 6.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.01 -0.02 0.04 0.01 0.02 -0.03 2 6 0.03 0.03 -0.09 0.11 0.08 -0.28 -0.10 -0.07 0.25 3 6 -0.00 -0.10 0.11 -0.10 -0.07 0.29 0.10 0.05 -0.25 4 6 -0.18 0.46 -0.08 0.00 0.02 -0.05 -0.05 0.10 0.02 5 6 0.18 -0.46 -0.08 0.00 0.02 0.05 0.05 -0.10 0.02 6 6 0.00 0.10 0.11 -0.10 -0.07 -0.29 -0.10 -0.05 -0.25 7 6 -0.03 -0.03 -0.09 0.11 0.08 0.28 0.10 0.07 0.25 8 6 -0.00 0.00 0.01 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 9 1 0.04 0.05 0.04 -0.06 -0.09 -0.08 -0.05 -0.08 -0.07 10 1 -0.00 -0.03 -0.06 0.01 0.07 0.12 0.01 0.07 0.11 11 1 -0.00 -0.01 0.06 0.02 -0.02 -0.14 0.02 -0.02 -0.13 12 1 0.01 0.11 0.11 0.04 -0.24 -0.25 0.06 -0.20 -0.22 13 1 0.02 0.10 0.09 -0.07 0.19 0.27 -0.07 0.20 0.28 14 1 -0.15 0.20 0.31 -0.02 0.05 0.07 -0.04 0.19 0.18 15 1 0.15 -0.20 0.31 -0.02 0.05 -0.07 0.04 -0.19 0.18 16 1 -0.02 -0.10 0.09 -0.07 0.19 -0.27 0.07 -0.20 0.28 17 1 -0.01 -0.11 0.11 0.04 -0.24 0.25 -0.06 0.20 -0.22 18 1 0.00 0.01 0.06 0.02 -0.02 0.14 -0.02 0.02 -0.13 19 1 -0.04 -0.05 0.04 -0.06 -0.09 0.08 0.05 0.08 -0.07 20 1 0.00 0.03 -0.06 0.01 0.07 -0.12 -0.01 -0.07 0.11 43 44 45 B A B Frequencies -- 3023.9799 3024.7649 3067.0811 Red. masses -- 1.0380 1.0380 1.0993 Frc consts -- 5.5927 5.5954 6.0931 IR Inten -- 33.1252 48.9906 44.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.03 0.00 0.02 -0.03 0.04 0.04 0.03 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 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 -0.02 -0.03 -0.00 -0.02 -0.03 0.04 0.04 -0.03 9 1 -0.12 -0.21 0.41 -0.12 -0.21 0.41 -0.11 -0.20 0.42 10 1 -0.22 0.16 -0.09 -0.22 0.16 -0.09 0.04 -0.01 0.00 11 1 0.34 0.25 0.07 0.34 0.25 0.07 -0.41 -0.30 -0.10 12 1 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.34 0.25 -0.07 -0.34 -0.25 0.07 -0.41 -0.30 0.10 19 1 -0.12 -0.21 -0.41 0.12 0.21 0.41 -0.11 -0.20 -0.42 20 1 -0.22 0.16 0.09 0.22 -0.16 -0.09 0.04 -0.01 -0.00 46 47 48 A B A Frequencies -- 3067.3681 3112.6773 3112.9204 Red. masses -- 1.0994 1.0974 1.0994 Frc consts -- 6.0946 6.2647 6.2770 IR Inten -- 7.1815 11.2317 7.7210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 -0.05 0.02 0.03 0.05 -0.03 -0.03 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 8 6 0.04 0.04 -0.03 -0.05 0.02 -0.03 -0.05 0.03 -0.03 9 1 -0.11 -0.20 0.42 -0.05 -0.07 0.14 -0.06 -0.08 0.15 10 1 0.03 -0.01 0.00 0.45 -0.34 0.18 0.48 -0.37 0.19 11 1 -0.41 -0.30 -0.10 0.15 0.12 0.03 0.16 0.13 0.03 12 1 -0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.07 0.05 -0.02 13 1 -0.00 0.00 -0.00 -0.17 0.15 -0.05 -0.08 0.08 -0.02 14 1 -0.00 -0.00 0.00 0.03 -0.06 0.15 0.01 -0.01 0.03 15 1 0.00 0.00 0.00 0.03 -0.06 -0.15 -0.01 0.01 0.03 16 1 0.00 -0.00 -0.00 -0.17 0.15 0.05 0.08 -0.08 -0.02 17 1 0.00 0.00 0.00 -0.05 0.04 0.02 0.07 -0.05 -0.02 18 1 0.41 0.30 -0.10 0.15 0.12 -0.03 -0.16 -0.13 0.03 19 1 0.11 0.20 0.42 -0.05 -0.07 -0.14 0.06 0.08 0.15 20 1 -0.03 0.01 0.00 0.45 -0.34 -0.18 -0.48 0.37 0.19 49 50 51 B A B Frequencies -- 3114.4783 3119.4012 3129.0491 Red. masses -- 1.0849 1.0871 1.0870 Frc consts -- 6.2004 6.2326 6.2707 IR Inten -- 38.0922 1.7948 51.3830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.02 -0.01 0.04 -0.04 -0.01 -0.03 0.03 0.01 4 6 -0.01 0.01 0.03 -0.00 0.01 0.02 -0.01 0.02 0.04 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.02 -0.01 0.02 -0.04 6 6 0.03 -0.02 0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.01 7 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 8 6 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.02 0.03 -0.06 -0.01 -0.01 0.02 -0.00 -0.00 0.00 10 1 -0.19 0.15 -0.07 0.08 -0.06 0.03 0.03 -0.02 0.01 11 1 -0.06 -0.05 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 12 1 0.07 -0.06 0.02 -0.06 0.05 -0.02 -0.03 0.03 -0.01 13 1 -0.33 0.30 -0.10 0.48 -0.43 0.14 0.35 -0.32 0.10 14 1 0.09 -0.17 0.41 -0.04 0.09 -0.20 0.10 -0.19 0.47 15 1 0.09 -0.17 -0.41 0.04 -0.09 -0.20 0.10 -0.19 -0.47 16 1 -0.33 0.30 0.10 -0.48 0.43 0.14 0.35 -0.32 -0.10 17 1 0.07 -0.06 -0.02 0.06 -0.05 -0.02 -0.03 0.03 0.01 18 1 -0.06 -0.05 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 19 1 0.02 0.03 0.06 0.01 0.01 0.02 -0.00 -0.00 -0.00 20 1 -0.19 0.15 0.07 -0.08 0.06 0.03 0.03 -0.02 -0.01 52 53 54 A B A Frequencies -- 3148.0223 3171.4559 3173.9146 Red. masses -- 1.0916 1.0888 1.0884 Frc consts -- 6.3738 6.4526 6.4598 IR Inten -- 51.5371 35.7805 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 2 6 -0.00 0.00 0.00 -0.05 0.04 0.02 0.05 -0.04 -0.02 3 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.01 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.05 0.04 -0.02 8 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.03 10 1 0.01 -0.00 0.00 0.07 -0.05 0.03 0.07 -0.05 0.02 11 1 -0.00 -0.00 -0.00 0.03 0.02 0.01 0.02 0.02 0.01 12 1 -0.02 0.02 -0.01 0.52 -0.43 0.15 0.52 -0.43 0.15 13 1 0.16 -0.15 0.04 0.05 -0.04 0.01 0.05 -0.04 0.01 14 1 0.13 -0.25 0.60 -0.00 0.00 -0.01 0.00 -0.00 0.01 15 1 -0.13 0.25 0.60 -0.00 0.00 0.01 -0.00 0.00 0.01 16 1 -0.16 0.15 0.04 0.05 -0.04 -0.01 -0.05 0.04 0.01 17 1 0.02 -0.02 -0.01 0.52 -0.43 -0.15 -0.52 0.43 0.15 18 1 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 19 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.01 0.03 20 1 -0.01 0.00 0.00 0.07 -0.05 -0.03 -0.07 0.05 0.02 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 717.334541 1459.290794 2078.746497 X -0.129162 0.000000 0.991624 Y 0.991624 -0.000000 0.129162 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12074 0.05935 0.04167 Rotational constants (GHZ): 2.51590 1.23672 0.86819 Zero-point vibrational energy 461105.5 (Joules/Mol) 110.20686 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.74 110.02 129.86 239.73 253.34 (Kelvin) 301.16 306.22 368.67 447.32 595.32 678.99 835.37 1000.75 1142.79 1178.82 1252.07 1271.15 1329.24 1431.48 1446.22 1454.71 1472.07 1549.37 1552.09 1573.03 1628.15 1644.97 1845.10 1930.70 1958.78 1958.90 1959.64 2072.42 2076.12 2116.75 2168.59 2169.09 2188.11 2189.04 2424.18 2489.60 2489.63 4350.83 4351.96 4412.85 4413.26 4478.45 4478.80 4481.04 4488.12 4502.00 4529.30 4563.02 4566.56 Zero-point correction= 0.175626 (Hartree/Particle) Thermal correction to Energy= 0.185518 Thermal correction to Enthalpy= 0.186462 Thermal correction to Gibbs Free Energy= 0.140686 Sum of electronic and zero-point Energies= -311.844453 Sum of electronic and thermal Energies= -311.834560 Sum of electronic and thermal Enthalpies= -311.833616 Sum of electronic and thermal Free Energies= -311.879393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.414 34.306 96.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 27.789 Vibrational 114.637 28.344 28.607 Vibration 1 0.595 1.978 4.851 Vibration 2 0.599 1.965 3.980 Vibration 3 0.602 1.956 3.655 Vibration 4 0.624 1.884 2.473 Vibration 5 0.628 1.872 2.370 Vibration 6 0.642 1.827 2.050 Vibration 7 0.644 1.821 2.019 Vibration 8 0.666 1.752 1.687 Vibration 9 0.700 1.653 1.358 Vibration 10 0.777 1.440 0.913 Vibration 11 0.829 1.312 0.732 Vibration 12 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.194584D-64 -64.710892 -149.002336 Total V=0 0.117842D+17 16.071298 37.005532 Vib (Bot) 0.166841D-77 -77.777696 -179.089763 Vib (Bot) 1 0.420472D+01 0.623737 1.436208 Vib (Bot) 2 0.269464D+01 0.430501 0.991264 Vib (Bot) 3 0.227792D+01 0.357539 0.823263 Vib (Bot) 4 0.121079D+01 0.083068 0.191270 Vib (Bot) 5 0.114219D+01 0.057737 0.132944 Vib (Bot) 6 0.949125D+00 -0.022677 -0.052215 Vib (Bot) 7 0.932146D+00 -0.030516 -0.070266 Vib (Bot) 8 0.759401D+00 -0.119529 -0.275226 Vib (Bot) 9 0.607887D+00 -0.216177 -0.497766 Vib (Bot) 10 0.426383D+00 -0.370200 -0.852418 Vib (Bot) 11 0.356842D+00 -0.447524 -1.030461 Vib (Bot) 12 0.262288D+00 -0.581222 -1.338313 Vib (V=0) 0.101040D+04 3.004494 6.918104 Vib (V=0) 1 0.473435D+01 0.675260 1.554844 Vib (V=0) 2 0.324064D+01 0.510630 1.175769 Vib (V=0) 3 0.283215D+01 0.452116 1.041036 Vib (V=0) 4 0.180996D+01 0.257670 0.593307 Vib (V=0) 5 0.174683D+01 0.242251 0.557804 Vib (V=0) 6 0.157277D+01 0.196666 0.452839 Vib (V=0) 7 0.155778D+01 0.192506 0.443261 Vib (V=0) 8 0.140922D+01 0.148980 0.343040 Vib (V=0) 9 0.128710D+01 0.109612 0.252392 Vib (V=0) 10 0.115712D+01 0.063377 0.145931 Vib (V=0) 11 0.111428D+01 0.046993 0.108206 Vib (V=0) 12 0.106462D+01 0.027194 0.062617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.264027D+06 5.421648 12.483806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006293 -0.000008014 0.000000820 2 6 -0.000001535 0.000001723 -0.000002732 3 6 -0.000011075 -0.000006055 0.000014297 4 6 0.000002924 0.000026613 -0.000005335 5 6 -0.000018545 -0.000015248 -0.000012994 6 6 0.000018029 0.000000996 -0.000006138 7 6 -0.000002590 0.000001278 -0.000002108 8 6 0.000002713 0.000001462 0.000009746 9 1 -0.000006878 0.000000607 -0.000008091 10 1 -0.000000780 0.000000632 -0.000001074 11 1 0.000001171 -0.000005954 -0.000000715 12 1 -0.000001826 0.000000383 0.000005147 13 1 0.000003387 0.000003608 0.000005920 14 1 -0.000000263 -0.000002781 0.000005753 15 1 0.000006120 -0.000001480 0.000001119 16 1 0.000001918 -0.000007468 0.000000305 17 1 0.000004534 -0.000002353 -0.000001970 18 1 0.000002039 0.000003619 0.000004481 19 1 -0.000004693 0.000007812 -0.000005486 20 1 -0.000000940 0.000000620 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026613 RMS 0.000007093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015274 RMS 0.000005282 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 --- 0.00169 0.00178 0.00248 0.00255 0.01743 Eigenvalues --- 0.01790 0.01821 0.02280 0.02530 0.02627 Eigenvalues --- 0.02912 0.03069 0.03071 0.05919 0.05929 Eigenvalues --- 0.06039 0.06043 0.11253 0.11258 0.12113 Eigenvalues --- 0.12462 0.12589 0.12746 0.13210 0.13224 Eigenvalues --- 0.14241 0.14527 0.14575 0.14716 0.15365 Eigenvalues --- 0.16028 0.16419 0.18632 0.18679 0.28258 Eigenvalues --- 0.31855 0.31927 0.32772 0.32780 0.33554 Eigenvalues --- 0.33747 0.33887 0.34587 0.34627 0.34732 Eigenvalues --- 0.34806 0.35001 0.35185 0.35347 0.35780 Eigenvalues --- 0.38745 0.59325 0.60913 0.61529 Angle between quadratic step and forces= 70.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288704 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.61D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00000 0.00000 -0.00000 -0.00000 2.83411 R2 2.07675 -0.00001 0.00000 -0.00001 -0.00001 2.07674 R3 2.07747 0.00001 0.00000 0.00003 0.00003 2.07750 R4 2.07018 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R5 2.53672 -0.00000 0.00000 0.00006 0.00006 2.53678 R6 2.05799 -0.00000 0.00000 -0.00003 -0.00003 2.05797 R7 2.77516 -0.00001 0.00000 -0.00014 -0.00014 2.77502 R8 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R9 2.55552 -0.00001 0.00000 0.00010 0.00010 2.55562 R10 2.06196 0.00001 0.00000 0.00000 0.00000 2.06196 R11 2.77516 -0.00001 0.00000 -0.00014 -0.00014 2.77502 R12 2.06196 0.00001 0.00000 0.00000 0.00000 2.06196 R13 2.53672 -0.00000 0.00000 0.00006 0.00006 2.53678 R14 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R15 2.83411 0.00000 0.00000 -0.00000 -0.00000 2.83411 R16 2.05799 -0.00000 0.00000 -0.00003 -0.00003 2.05797 R17 2.07747 0.00001 0.00000 0.00003 0.00003 2.07750 R18 2.07018 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R19 2.07675 -0.00001 0.00000 -0.00001 -0.00001 2.07674 A1 1.94236 -0.00001 0.00000 -0.00005 -0.00005 1.94231 A2 1.94261 0.00000 0.00000 0.00005 0.00005 1.94266 A3 1.94894 0.00000 0.00000 0.00001 0.00001 1.94896 A4 1.85538 0.00000 0.00000 -0.00002 -0.00002 1.85536 A5 1.88573 0.00000 0.00000 -0.00000 -0.00000 1.88573 A6 1.88496 -0.00000 0.00000 0.00001 0.00001 1.88497 A7 2.17392 -0.00000 0.00000 -0.00008 -0.00008 2.17384 A8 2.03168 0.00000 0.00000 -0.00002 -0.00002 2.03167 A9 2.07757 0.00000 0.00000 0.00010 0.00010 2.07767 A10 2.23317 0.00002 0.00000 0.00045 0.00045 2.23362 A11 2.05031 -0.00001 0.00000 -0.00020 -0.00020 2.05011 A12 1.99605 -0.00001 0.00000 -0.00025 -0.00025 1.99580 A13 2.30344 0.00001 0.00000 0.00053 0.00053 2.30397 A14 1.97184 -0.00001 0.00000 -0.00027 -0.00027 1.97157 A15 2.00781 -0.00001 0.00000 -0.00026 -0.00026 2.00754 A16 2.30344 0.00001 0.00000 0.00053 0.00053 2.30397 A17 2.00781 -0.00001 0.00000 -0.00026 -0.00026 2.00754 A18 1.97184 -0.00001 0.00000 -0.00027 -0.00027 1.97157 A19 2.23317 0.00002 0.00000 0.00045 0.00045 2.23362 A20 1.99605 -0.00001 0.00000 -0.00025 -0.00025 1.99580 A21 2.05031 -0.00001 0.00000 -0.00020 -0.00020 2.05011 A22 2.17392 -0.00000 0.00000 -0.00008 -0.00008 2.17384 A23 2.07757 0.00000 0.00000 0.00010 0.00010 2.07767 A24 2.03168 0.00000 0.00000 -0.00002 -0.00002 2.03167 A25 1.94261 0.00000 0.00000 0.00005 0.00005 1.94266 A26 1.94894 0.00000 0.00000 0.00001 0.00001 1.94896 A27 1.94236 -0.00001 0.00000 -0.00005 -0.00005 1.94231 A28 1.88496 -0.00000 0.00000 0.00001 0.00001 1.88497 A29 1.85538 0.00000 0.00000 -0.00002 -0.00002 1.85536 A30 1.88573 0.00000 0.00000 -0.00000 -0.00000 1.88573 D1 2.10758 -0.00000 0.00000 -0.00042 -0.00042 2.10716 D2 -1.02860 0.00000 0.00000 -0.00012 -0.00012 -1.02872 D3 -2.10942 -0.00000 0.00000 -0.00044 -0.00044 -2.10987 D4 1.03758 -0.00000 0.00000 -0.00015 -0.00015 1.03744 D5 -0.00133 0.00000 0.00000 -0.00039 -0.00039 -0.00172 D6 -3.13751 0.00000 0.00000 -0.00010 -0.00010 -3.13761 D7 -3.07950 -0.00000 0.00000 0.00029 0.00029 -3.07921 D8 -0.03534 -0.00000 0.00000 0.00023 0.00023 -0.03510 D9 0.05655 -0.00000 0.00000 -0.00001 -0.00001 0.05654 D10 3.10071 -0.00000 0.00000 -0.00007 -0.00007 3.10064 D11 -0.57254 0.00000 0.00000 0.00303 0.00303 -0.56951 D12 2.55263 0.00000 0.00000 0.00268 0.00268 2.55531 D13 2.66394 0.00001 0.00000 0.00309 0.00309 2.66703 D14 -0.49407 0.00000 0.00000 0.00273 0.00273 -0.49134 D15 -0.11660 -0.00001 0.00000 -0.00050 -0.00050 -0.11710 D16 3.04168 -0.00000 0.00000 -0.00014 -0.00014 3.04154 D17 3.04168 -0.00000 0.00000 -0.00014 -0.00014 3.04154 D18 -0.08322 0.00000 0.00000 0.00021 0.00021 -0.08301 D19 -0.57254 0.00000 0.00000 0.00303 0.00303 -0.56951 D20 2.66394 0.00001 0.00000 0.00309 0.00309 2.66703 D21 2.55263 0.00000 0.00000 0.00268 0.00268 2.55531 D22 -0.49407 0.00000 0.00000 0.00273 0.00273 -0.49134 D23 -3.07950 -0.00000 0.00000 0.00029 0.00029 -3.07921 D24 0.05655 -0.00000 0.00000 -0.00001 -0.00001 0.05654 D25 -0.03534 -0.00000 0.00000 0.00023 0.00023 -0.03510 D26 3.10071 -0.00000 0.00000 -0.00007 -0.00007 3.10064 D27 -2.10942 -0.00000 0.00000 -0.00044 -0.00044 -2.10987 D28 -0.00133 0.00000 0.00000 -0.00039 -0.00039 -0.00172 D29 2.10758 -0.00000 0.00000 -0.00042 -0.00042 2.10716 D30 1.03758 -0.00000 0.00000 -0.00015 -0.00015 1.03744 D31 -3.13751 0.00000 0.00000 -0.00010 -0.00010 -3.13761 D32 -1.02860 0.00000 0.00000 -0.00012 -0.00012 -1.02872 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009829 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-6.554170D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,18) 1.099 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = 0.0 ! ! R6 R(2,17) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4685 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3524 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0911 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4685 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3424 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4997 -DE/DX = 0.0 ! ! R16 R(7,12) 1.089 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0994 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.2863 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.3061 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.6669 -DE/DX = 0.0 ! ! A4 A(18,1,19) 106.3045 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.0446 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5518 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.4059 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.0416 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9772 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.4627 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.3511 -DE/DX = 0.0 ! ! A13 A(3,4,5) 132.0076 -DE/DX = 0.0 ! ! A14 A(3,4,15) 112.9626 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.0237 -DE/DX = 0.0 ! ! A16 A(4,5,6) 132.0076 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.0237 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.9626 -DE/DX = 0.0 ! ! A19 A(5,6,7) 127.9772 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.3511 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.4627 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.5518 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.0416 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.4059 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3061 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6669 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2863 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0007 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3045 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0446 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 120.7314 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -58.9415 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -120.8865 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 59.4407 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -0.0987 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -179.7716 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.4255 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.0113 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 3.2394 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.6536 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -32.6304 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 146.4086 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 152.8095 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) -28.1515 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -6.7091 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 174.2674 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) 174.2674 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -4.7561 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -32.6304 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) 152.8095 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) 146.4086 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) -28.1515 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -176.4255 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 3.2394 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) -2.0113 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) 177.6536 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.8865 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.0987 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7314 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.4407 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.7716 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.9415 -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 0.255830D+00 0.650255D+00 0.216902D+01 x -0.150075D+00 -0.381454D+00 -0.127239D+01 y 0.109184D+00 0.277518D+00 0.925702D+00 z -0.176083D+00 -0.447558D+00 -0.149289D+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 0.899173D+02 0.133244D+02 0.148254D+02 aniso 0.531319D+02 0.787334D+01 0.876027D+01 xx 0.864698D+02 0.128135D+02 0.142569D+02 yx -0.255107D+02 -0.378030D+01 -0.420615D+01 yy 0.757652D+02 0.112272D+02 0.124920D+02 zx -0.197564D+01 -0.292759D+00 -0.325739D+00 zy 0.503411D+01 0.745978D+00 0.830013D+00 zz 0.107517D+03 0.159324D+02 0.177271D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00082246 -0.00106172 0.00014959 6 -1.66200420 -1.21118850 -1.94992614 6 -0.84358985 -2.13255252 -4.16718605 6 -2.35456475 -3.21728490 -6.22676155 6 -4.52249642 -4.57034497 -6.22676155 6 -6.03347132 -5.65507735 -4.16718605 6 -5.21505697 -6.57644137 -1.94992614 6 -6.87788363 -7.78656815 0.00014959 1 -6.77932837 -6.77230105 1.81051507 1 -8.85781380 -7.82792892 -0.60301097 1 -6.28382998 -9.73761660 0.39180745 1 -3.20965062 -6.46538101 -1.50120688 1 -8.04194790 -5.85801683 -4.59987829 1 -5.30397259 -4.96647212 -8.09331963 1 -1.57308858 -2.82115775 -8.09331963 1 1.16488673 -1.92961304 -4.59987829 1 -3.66741055 -1.32224886 -1.50120688 1 -0.59323119 1.94998673 0.39180745 1 -0.09773280 -1.01532882 1.81051507 1 1.98075263 0.04029905 -0.60301097 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.255830D+00 0.650255D+00 0.216902D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.255830D+00 0.650255D+00 0.216902D+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 0.899173D+02 0.133244D+02 0.148254D+02 aniso 0.531319D+02 0.787334D+01 0.876027D+01 xx 0.884229D+02 0.131029D+02 0.145790D+02 yx 0.281814D+02 0.417606D+01 0.464649D+01 yy 0.786174D+02 0.116499D+02 0.129623D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.102712D+03 0.152203D+02 0.169348D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2\\0,1\C,0.000 3833947,0.0005995491,-0.0000700123\C,0.0001294964,0.0009818101,1.49967 77588\C,1.1055385587,-0.0005872519,2.2612808864\C,1.193413502,-0.07221 54513,3.7254524779\C,0.38621237,0.3964197187,4.704017485\C,-0.80460758 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IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 10 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:58:45 2021.