Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200503/Gau-3658.inp" -scrdir="/scratch/webmo-13362/200503/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3659. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------- Styrene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39643 B2 1.39739 B3 1.39406 B4 1.40458 B5 1.39462 B6 1.08892 B7 1.47178 B8 1.34287 B9 1.08487 B10 1.08585 B11 1.09026 B12 1.08768 B13 1.08762 B14 1.08731 B15 1.08754 A1 119.5899 A2 120.3105 A3 120.63828 A4 120.05614 A5 119.81669 A6 119.47778 A7 125.2526 A8 121.16236 A9 122.09598 A10 116.01383 A11 119.56135 A12 119.68793 A13 120.21945 A14 120.11342 D1 0.17821 D2 0.77263 D3 -0.29199 D4 -179.76811 D5 -178.86006 D6 153.16627 D7 179.71602 D8 -1.09859 D9 -25.398 D10 177.04704 D11 179.78094 D12 -179.69598 D13 179.52849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 estimate D2E/DX2 ! ! R2 R(1,6) 1.3946 estimate D2E/DX2 ! ! R3 R(1,16) 1.0875 estimate D2E/DX2 ! ! R4 R(2,3) 1.3974 estimate D2E/DX2 ! ! R5 R(2,15) 1.0873 estimate D2E/DX2 ! ! R6 R(3,4) 1.3941 estimate D2E/DX2 ! ! R7 R(3,14) 1.0876 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,13) 1.0877 estimate D2E/DX2 ! ! R10 R(5,6) 1.404 estimate D2E/DX2 ! ! R11 R(5,8) 1.4718 estimate D2E/DX2 ! ! R12 R(6,7) 1.0889 estimate D2E/DX2 ! ! R13 R(8,9) 1.3429 estimate D2E/DX2 ! ! R14 R(8,12) 1.0903 estimate D2E/DX2 ! ! R15 R(9,10) 1.0849 estimate D2E/DX2 ! ! R16 R(9,11) 1.0859 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0561 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1134 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.8302 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5899 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.2195 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.188 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3105 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.9941 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.6879 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6383 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.7861 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.5614 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.4821 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.0393 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.4778 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9048 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8167 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.274 estimate D2E/DX2 ! ! A19 A(5,8,9) 125.2526 estimate D2E/DX2 ! ! A20 A(5,8,12) 116.0138 estimate D2E/DX2 ! ! A21 A(9,8,12) 118.7185 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.1624 estimate D2E/DX2 ! ! A23 A(8,9,11) 122.096 estimate D2E/DX2 ! ! A24 A(10,9,11) 116.737 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.292 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.696 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.5285 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.1245 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.5447 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.7681 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.6343 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.4109 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1782 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -178.8271 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.5824 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.5771 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.7726 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -177.8461 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.7809 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 1.1622 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -1.5747 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 178.7579 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 177.047 estimate D2E/DX2 ! ! D20 D(13,4,5,8) -2.6204 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 1.4638 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.3086 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -178.8601 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.3675 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -27.1696 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 154.2662 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 153.1663 estimate D2E/DX2 ! ! D28 D(6,5,8,12) -25.398 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 179.716 estimate D2E/DX2 ! ! D30 D(5,8,9,11) -1.0986 estimate D2E/DX2 ! ! D31 D(12,8,9,10) -1.7552 estimate D2E/DX2 ! ! D32 D(12,8,9,11) 177.4301 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396428 3 6 0 1.215147 0.000000 2.086444 4 6 0 2.421219 0.003743 1.387323 5 6 0 2.434452 0.023858 -0.017048 6 6 0 1.207080 0.006151 -0.698495 7 1 0 1.202513 0.009952 -1.787400 8 6 0 3.689189 0.055394 -0.785668 9 6 0 4.851409 0.569224 -0.351470 10 1 0 5.739716 0.553228 -0.974048 11 1 0 4.948720 1.030305 0.626799 12 1 0 3.642744 -0.356608 -1.794020 13 1 0 3.361813 -0.031765 1.932370 14 1 0 1.222918 -0.019282 3.173865 15 1 0 -0.939495 -0.009773 1.943684 16 1 0 -0.940728 -0.007742 -0.545634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396428 0.000000 3 C 2.414505 1.397392 0.000000 4 C 2.790517 2.421239 1.394056 0.000000 5 C 2.434628 2.815144 2.431450 1.404577 0.000000 6 C 1.394623 2.417805 2.784957 2.413457 1.403968 7 H 2.154283 3.403366 3.873878 3.400610 2.156853 8 C 3.772328 4.286575 3.791171 2.516408 1.471780 9 C 4.897317 5.187998 4.414729 3.041215 2.500189 10 H 5.848006 6.234545 5.490391 4.109797 3.481502 11 H 5.093548 5.113090 4.139041 2.832046 2.783706 12 H 4.076182 4.855482 4.591122 3.426795 2.182282 13 H 3.877738 3.404413 2.152422 1.087682 2.159473 14 H 3.401370 2.157587 1.087619 2.151322 3.413443 15 H 2.158855 1.087307 2.159389 3.406482 3.902450 16 H 1.087541 2.157923 3.402307 3.878033 3.416466 6 7 8 9 10 6 C 0.000000 7 H 1.088922 0.000000 8 C 2.484127 2.681247 0.000000 9 C 3.703864 3.960949 1.342872 0.000000 10 H 4.573840 4.641433 2.118487 1.084873 0.000000 11 H 4.099410 4.572039 2.128834 1.085852 1.848239 12 H 2.695224 2.467617 1.090264 2.097376 2.428466 13 H 3.400847 4.301279 2.739070 2.792133 3.800514 14 H 3.872475 4.961393 4.665401 5.093158 6.159092 15 H 3.404283 4.302276 5.373856 6.256000 7.310403 16 H 2.153285 2.477051 4.636564 5.824039 6.717630 11 12 13 14 15 11 H 0.000000 12 H 3.080498 0.000000 13 H 2.313176 3.751057 0.000000 14 H 4.633657 5.536174 2.473122 0.000000 15 H 6.122665 5.923482 4.301379 2.487864 0.000000 16 H 6.094074 4.763233 4.965172 4.303041 2.489319 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764378 -1.050941 0.098657 2 6 0 2.252433 0.257271 0.078809 3 6 0 1.359299 1.325187 -0.041909 4 6 0 -0.011172 1.088742 -0.138327 5 6 0 -0.515976 -0.221413 -0.099545 6 6 0 0.392991 -1.286341 0.004536 7 1 0 0.016372 -2.307870 0.024214 8 6 0 -1.958404 -0.504832 -0.171743 9 6 0 -2.932944 0.328277 0.227639 10 1 0 -3.978451 0.052427 0.139481 11 1 0 -2.719026 1.299326 0.663962 12 1 0 -2.234273 -1.484203 -0.563412 13 1 0 -0.695826 1.924010 -0.267282 14 1 0 1.733655 2.345737 -0.077274 15 1 0 3.321473 0.443638 0.147050 16 1 0 2.452437 -1.888759 0.184567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1072227 1.5490408 1.2024062 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.8137446114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -309.499230217 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55778 -10.55368 -10.55076 -10.55051 -10.54989 Alpha occ. eigenvalues -- -10.54958 -10.54936 -10.54363 -0.95840 -0.88400 Alpha occ. eigenvalues -- -0.83758 -0.81326 -0.70264 -0.68252 -0.63448 Alpha occ. eigenvalues -- -0.58437 -0.54042 -0.51942 -0.50129 -0.48225 Alpha occ. eigenvalues -- -0.47439 -0.43633 -0.43091 -0.39716 -0.39339 Alpha occ. eigenvalues -- -0.35073 -0.30102 -0.27350 Alpha virt. eigenvalues -- 0.00734 0.03676 0.09695 0.14058 0.16394 Alpha virt. eigenvalues -- 0.17441 0.20536 0.21089 0.22368 0.23276 Alpha virt. eigenvalues -- 0.25295 0.25813 0.31560 0.34426 0.34789 Alpha virt. eigenvalues -- 0.37496 0.40020 0.44095 0.49384 0.56532 Alpha virt. eigenvalues -- 0.57567 0.59434 0.59610 0.61854 0.62666 Alpha virt. eigenvalues -- 0.63998 0.64932 0.65685 0.66280 0.67057 Alpha virt. eigenvalues -- 0.67537 0.68019 0.71895 0.73370 0.74944 Alpha virt. eigenvalues -- 0.77117 0.82526 0.89086 0.90318 0.90860 Alpha virt. eigenvalues -- 0.91978 0.93611 0.94329 0.97019 0.99113 Alpha virt. eigenvalues -- 0.99771 1.01862 1.02352 1.05115 1.06238 Alpha virt. eigenvalues -- 1.10970 1.15984 1.18367 1.21408 1.25561 Alpha virt. eigenvalues -- 1.27389 1.28778 1.35054 1.46916 1.48099 Alpha virt. eigenvalues -- 1.48780 1.54235 1.54778 1.56720 1.56849 Alpha virt. eigenvalues -- 1.58636 1.73228 1.79287 1.83936 1.85608 Alpha virt. eigenvalues -- 1.92403 1.96434 1.99184 2.02887 2.04115 Alpha virt. eigenvalues -- 2.05361 2.09547 2.16347 2.17290 2.18493 Alpha virt. eigenvalues -- 2.20961 2.24512 2.26977 2.31632 2.34100 Alpha virt. eigenvalues -- 2.35268 2.41877 2.49226 2.58980 2.61696 Alpha virt. eigenvalues -- 2.64764 2.66492 2.70431 2.76459 2.77169 Alpha virt. eigenvalues -- 2.78781 2.88565 2.96727 3.14530 3.42307 Alpha virt. eigenvalues -- 4.10961 4.13112 4.14790 4.17344 4.28677 Alpha virt. eigenvalues -- 4.35966 4.45421 4.73425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876613 0.557699 -0.032378 -0.043462 -0.021368 0.527245 2 C 0.557699 4.868647 0.555366 -0.042820 -0.033405 -0.041633 3 C -0.032378 0.555366 4.880457 0.532665 -0.024762 -0.045472 4 C -0.043462 -0.042820 0.532665 4.961744 0.559567 -0.049428 5 C -0.021368 -0.033405 -0.024762 0.559567 4.637932 0.537642 6 C 0.527245 -0.041633 -0.045472 -0.049428 0.537642 4.989631 7 H -0.039794 0.004173 0.000290 0.005114 -0.044729 0.366211 8 C 0.006174 0.000415 0.006568 -0.058325 0.404113 -0.053765 9 C -0.000265 0.000023 0.000196 -0.011140 -0.032912 0.005071 10 H 0.000002 0.000000 0.000000 0.000170 0.003127 -0.000132 11 H 0.000007 -0.000008 0.000054 0.004388 -0.010529 0.000076 12 H 0.000203 -0.000003 -0.000133 0.004678 -0.041689 -0.005789 13 H 0.000212 0.004214 -0.040096 0.361632 -0.038820 0.005548 14 H 0.003939 -0.039141 0.366919 -0.035370 0.003075 0.000741 15 H -0.038794 0.368535 -0.038855 0.004083 0.000609 0.004084 16 H 0.367164 -0.038868 0.003948 0.000711 0.003001 -0.035524 7 8 9 10 11 12 1 C -0.039794 0.006174 -0.000265 0.000002 0.000007 0.000203 2 C 0.004173 0.000415 0.000023 0.000000 -0.000008 -0.000003 3 C 0.000290 0.006568 0.000196 0.000000 0.000054 -0.000133 4 C 0.005114 -0.058325 -0.011140 0.000170 0.004388 0.004678 5 C -0.044729 0.404113 -0.032912 0.003127 -0.010529 -0.041689 6 C 0.366211 -0.053765 0.005071 -0.000132 0.000076 -0.005789 7 H 0.554358 -0.006769 0.000317 -0.000015 0.000009 0.004716 8 C -0.006769 4.909925 0.626728 -0.022737 -0.036182 0.371306 9 C 0.000317 0.626728 5.080734 0.372994 0.376065 -0.048061 10 H -0.000015 -0.022737 0.372994 0.520940 -0.034591 -0.005737 11 H 0.000009 -0.036182 0.376065 -0.034591 0.530633 0.004786 12 H 0.004716 0.371306 -0.048061 -0.005737 0.004786 0.555019 13 H -0.000144 -0.009295 0.005547 -0.000086 0.002302 0.000023 14 H 0.000016 -0.000167 0.000002 0.000000 0.000007 0.000002 15 H -0.000150 0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.004458 -0.000154 0.000002 0.000000 0.000000 -0.000004 13 14 15 16 1 C 0.000212 0.003939 -0.038794 0.367164 2 C 0.004214 -0.039141 0.368535 -0.038868 3 C -0.040096 0.366919 -0.038855 0.003948 4 C 0.361632 -0.035370 0.004083 0.000711 5 C -0.038820 0.003075 0.000609 0.003001 6 C 0.005548 0.000741 0.004084 -0.035524 7 H -0.000144 0.000016 -0.000150 -0.004458 8 C -0.009295 -0.000167 0.000006 -0.000154 9 C 0.005547 0.000002 0.000000 0.000002 10 H -0.000086 0.000000 0.000000 0.000000 11 H 0.002302 0.000007 0.000000 0.000000 12 H 0.000023 0.000002 0.000000 -0.000004 13 H 0.552221 -0.004464 -0.000148 0.000016 14 H -0.004464 0.545032 -0.004418 -0.000154 15 H -0.000148 -0.004418 0.545789 -0.004388 16 H 0.000016 -0.000154 -0.004388 0.544401 Mulliken charges: 1 1 C -0.163198 2 C -0.163193 3 C -0.164766 4 C -0.194207 5 C 0.099149 6 C -0.204506 7 H 0.160854 8 C -0.137839 9 C -0.375302 10 H 0.166065 11 H 0.162987 12 H 0.160682 13 H 0.161338 14 H 0.163981 15 H 0.163647 16 H 0.164308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001110 2 C 0.000454 3 C -0.000785 4 C -0.032869 5 C 0.099149 6 C -0.043652 8 C 0.022843 9 C -0.046250 Electronic spatial extent (au): = 982.9255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1058 Y= -0.0236 Z= -0.0140 Tot= 0.1093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8264 YY= -42.0354 ZZ= -51.6038 XY= 0.0775 XZ= 0.4195 YZ= 0.6260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3288 YY= 3.1198 ZZ= -6.4486 XY= 0.0775 XZ= 0.4195 YZ= 0.6260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9226 YYY= -0.0148 ZZZ= -0.0885 XYY= 1.6388 XXY= -0.0891 XXZ= 1.5902 XZZ= -0.6892 YZZ= 0.0910 YYZ= -0.3419 XYZ= -3.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.0592 YYYY= -303.2359 ZZZZ= -62.7402 XXXY= 2.3724 XXXZ= 2.4065 YYYX= 1.2133 YYYZ= -0.0321 ZZZX= 0.2610 ZZZY= 1.1276 XXYY= -200.5320 XXZZ= -187.5041 YYZZ= -70.1561 XXYZ= 5.8774 YYXZ= 1.1228 ZZXY= -0.4748 N-N= 3.198137446114D+02 E-N=-1.355722486333D+03 KE= 3.066632206231D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002329404 -0.000049111 0.001619198 2 6 0.002396987 0.000194794 -0.001707555 3 6 0.000287039 -0.000395436 -0.002649274 4 6 -0.003213102 0.000618995 -0.001283588 5 6 -0.004834164 -0.000723460 0.002114419 6 6 -0.000224486 -0.000137016 0.003054579 7 1 0.000296802 -0.000113163 0.001257453 8 6 0.011529069 0.004511773 0.002800982 9 6 -0.008818408 -0.004855651 -0.003916044 10 1 -0.000271579 -0.000008774 -0.000173000 11 1 -0.000445565 -0.000000520 0.000504334 12 1 -0.000475488 0.000611636 0.000527000 13 1 -0.000678842 0.000239149 -0.000921614 14 1 -0.000004726 0.000062046 -0.001248249 15 1 0.001068077 0.000016574 -0.000620494 16 1 0.001058981 0.000028163 0.000641851 ------------------------------------------------------------------- Cartesian Forces: Max 0.011529069 RMS 0.002742524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011266861 RMS 0.001835975 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01139 0.01757 0.02014 0.02048 0.02091 Eigenvalues --- 0.02103 0.02129 0.02130 0.02139 0.02148 Eigenvalues --- 0.02150 0.02844 0.02845 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22000 0.22001 0.23469 Eigenvalues --- 0.25000 0.34782 0.34938 0.35082 0.35089 Eigenvalues --- 0.35098 0.35126 0.35296 0.35412 0.35528 Eigenvalues --- 0.41540 0.41785 0.45264 0.45597 0.46241 Eigenvalues --- 0.46574 0.56566 RFO step: Lambda=-6.01183915D-04 EMin= 1.13923923D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02396384 RMS(Int)= 0.00031921 Iteration 2 RMS(Cart)= 0.00044448 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63887 -0.00417 0.00000 -0.00899 -0.00899 2.62988 R2 2.63546 -0.00391 0.00000 -0.00838 -0.00838 2.62707 R3 2.05515 -0.00124 0.00000 -0.00352 -0.00352 2.05163 R4 2.64069 -0.00389 0.00000 -0.00844 -0.00844 2.63225 R5 2.05471 -0.00124 0.00000 -0.00351 -0.00351 2.05120 R6 2.63438 -0.00425 0.00000 -0.00912 -0.00912 2.62526 R7 2.05530 -0.00125 0.00000 -0.00356 -0.00356 2.05175 R8 2.65427 -0.00428 0.00000 -0.00954 -0.00954 2.64472 R9 2.05542 -0.00106 0.00000 -0.00301 -0.00301 2.05241 R10 2.65311 -0.00421 0.00000 -0.00936 -0.00936 2.64376 R11 2.78126 0.00143 0.00000 0.00402 0.00402 2.78528 R12 2.05776 -0.00126 0.00000 -0.00359 -0.00359 2.05417 R13 2.53766 -0.01127 0.00000 -0.01990 -0.01990 2.51776 R14 2.06030 -0.00070 0.00000 -0.00201 -0.00201 2.05829 R15 2.05011 -0.00012 0.00000 -0.00035 -0.00035 2.04976 R16 2.05196 0.00042 0.00000 0.00118 0.00118 2.05314 A1 2.09537 -0.00004 0.00000 -0.00012 -0.00012 2.09525 A2 2.09637 0.00000 0.00000 -0.00007 -0.00007 2.09630 A3 2.09143 0.00004 0.00000 0.00019 0.00019 2.09162 A4 2.08724 0.00001 0.00000 0.00011 0.00011 2.08734 A5 2.09823 -0.00001 0.00000 -0.00007 -0.00007 2.09815 A6 2.09768 0.00000 0.00000 -0.00004 -0.00004 2.09763 A7 2.09981 -0.00017 0.00000 -0.00078 -0.00078 2.09903 A8 2.09429 0.00009 0.00000 0.00044 0.00044 2.09473 A9 2.08895 0.00008 0.00000 0.00042 0.00041 2.08936 A10 2.10554 0.00028 0.00000 0.00118 0.00118 2.10671 A11 2.09066 0.00033 0.00000 0.00235 0.00235 2.09301 A12 2.08674 -0.00061 0.00000 -0.00350 -0.00350 2.08324 A13 2.06790 -0.00013 0.00000 -0.00055 -0.00055 2.06735 A14 2.12999 -0.00045 0.00000 -0.00178 -0.00178 2.12821 A15 2.08528 0.00058 0.00000 0.00235 0.00234 2.08762 A16 2.11019 0.00005 0.00000 0.00024 0.00024 2.11043 A17 2.09120 0.00028 0.00000 0.00177 0.00177 2.09296 A18 2.08172 -0.00032 0.00000 -0.00198 -0.00198 2.07974 A19 2.18607 0.00020 0.00000 0.00092 0.00092 2.18699 A20 2.02482 -0.00051 0.00000 -0.00303 -0.00303 2.02179 A21 2.07203 0.00031 0.00000 0.00213 0.00213 2.07416 A22 2.11468 0.00000 0.00000 -0.00003 -0.00003 2.11465 A23 2.13098 -0.00054 0.00000 -0.00334 -0.00334 2.12764 A24 2.03744 0.00054 0.00000 0.00335 0.00335 2.04080 D1 -0.00510 -0.00002 0.00000 -0.00080 -0.00080 -0.00590 D2 -3.13629 0.00000 0.00000 -0.00009 -0.00009 -3.13637 D3 3.13336 -0.00002 0.00000 -0.00061 -0.00061 3.13276 D4 0.00217 0.00000 0.00000 0.00011 0.00011 0.00228 D5 -0.00951 0.00000 0.00000 0.00010 0.00010 -0.00941 D6 -3.13755 -0.00004 0.00000 -0.00200 -0.00200 -3.13955 D7 3.13521 -0.00001 0.00000 -0.00010 -0.00010 3.13511 D8 0.00717 -0.00005 0.00000 -0.00220 -0.00220 0.00497 D9 0.00311 0.00008 0.00000 0.00367 0.00367 0.00678 D10 -3.12112 -0.00004 0.00000 -0.00193 -0.00193 -3.12305 D11 3.13430 0.00007 0.00000 0.00296 0.00295 3.13726 D12 0.01007 -0.00006 0.00000 -0.00265 -0.00265 0.00743 D13 0.01348 -0.00012 0.00000 -0.00586 -0.00586 0.00762 D14 -3.10400 -0.00015 0.00000 -0.00709 -0.00709 -3.11109 D15 3.13777 0.00000 0.00000 -0.00027 -0.00028 3.13749 D16 0.02028 -0.00003 0.00000 -0.00151 -0.00151 0.01878 D17 -0.02748 0.00010 0.00000 0.00507 0.00507 -0.02242 D18 3.11991 0.00001 0.00000 0.00004 0.00005 3.11996 D19 3.09005 0.00014 0.00000 0.00638 0.00637 3.09643 D20 -0.04573 0.00004 0.00000 0.00135 0.00135 -0.04438 D21 0.02555 -0.00004 0.00000 -0.00221 -0.00221 0.02334 D22 -3.12953 0.00001 0.00000 -0.00009 -0.00010 -3.12962 D23 -3.12170 0.00005 0.00000 0.00267 0.00268 -3.11902 D24 0.00641 0.00009 0.00000 0.00479 0.00479 0.01121 D25 -0.47420 0.00062 0.00000 0.05020 0.05020 -0.42400 D26 2.69245 0.00060 0.00000 0.04924 0.04924 2.74170 D27 2.67326 0.00053 0.00000 0.04513 0.04513 2.71839 D28 -0.44328 0.00051 0.00000 0.04417 0.04417 -0.39911 D29 3.13664 0.00011 0.00000 0.00343 0.00343 3.14007 D30 -0.01917 0.00007 0.00000 0.00222 0.00222 -0.01695 D31 -0.03063 0.00012 0.00000 0.00435 0.00435 -0.02629 D32 3.09674 0.00009 0.00000 0.00314 0.00314 3.09988 Item Value Threshold Converged? Maximum Force 0.011267 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.113332 0.001800 NO RMS Displacement 0.023924 0.001200 NO Predicted change in Energy=-3.036713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003812 -0.010468 0.002440 2 6 0 0.006227 -0.003388 1.394093 3 6 0 1.218583 0.008161 2.079880 4 6 0 2.418703 0.020729 1.380227 5 6 0 2.429985 0.031171 -0.019216 6 6 0 1.205846 0.001084 -0.695843 7 1 0 1.201443 -0.002550 -1.782848 8 6 0 3.686546 0.071660 -0.788514 9 6 0 4.847822 0.548208 -0.341884 10 1 0 5.734083 0.543806 -0.967240 11 1 0 4.950385 0.970333 0.653969 12 1 0 3.630608 -0.304316 -1.809234 13 1 0 3.360831 0.000989 1.920223 14 1 0 1.228684 -0.003689 3.165505 15 1 0 -0.930655 -0.017267 1.942051 16 1 0 -0.936206 -0.027776 -0.540481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391673 0.000000 3 C 2.406610 1.392926 0.000000 4 C 2.780462 2.412636 1.389230 0.000000 5 C 2.426627 2.805929 2.423681 1.399527 0.000000 6 C 1.390187 2.409759 2.775761 2.404470 1.399017 7 H 2.149799 3.394333 3.862781 3.389293 2.149617 8 C 3.767610 4.279504 3.784516 2.512660 1.473908 9 C 4.888263 5.172902 4.396359 3.023991 2.493467 10 H 5.838108 6.219618 5.473719 4.095846 3.475429 11 H 5.084786 5.093193 4.109178 2.799752 2.772656 12 H 4.064747 4.846442 4.587017 3.427395 2.181333 13 H 3.866213 3.395615 2.148202 1.086090 2.151467 14 H 3.391952 2.152278 1.085737 2.145684 3.403937 15 H 2.152989 1.085449 2.153803 3.396364 3.891377 16 H 1.085678 2.152058 3.392742 3.866121 3.406822 6 7 8 9 10 6 C 0.000000 7 H 1.087020 0.000000 8 C 2.483434 2.677675 0.000000 9 C 3.699814 3.959267 1.332343 0.000000 10 H 4.568712 4.637731 2.108856 1.084688 0.000000 11 H 4.096708 4.575932 2.117938 1.086478 1.850521 12 H 2.685588 2.447980 1.089200 2.088426 2.419271 13 H 3.389361 4.286690 2.729165 2.761833 3.776826 14 H 3.861419 4.948428 4.656289 5.069964 6.138237 15 H 3.394622 4.291961 5.364926 6.239144 7.293662 16 H 2.147873 2.472581 4.630470 5.816028 6.708322 11 12 13 14 15 11 H 0.000000 12 H 3.071468 0.000000 13 H 2.251601 3.751646 0.000000 14 H 4.594300 5.532418 2.469170 0.000000 15 H 6.100913 5.912670 4.291581 2.481888 0.000000 16 H 6.088916 4.747842 4.951811 4.292047 2.482560 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764364 -1.044164 0.090639 2 6 0 2.245871 0.261428 0.072430 3 6 0 1.351234 1.323097 -0.040378 4 6 0 -0.014227 1.082006 -0.126119 5 6 0 -0.512648 -0.225305 -0.091591 6 6 0 0.397673 -1.283362 0.003685 7 1 0 0.023771 -2.303922 0.020027 8 6 0 -1.957308 -0.510836 -0.153495 9 6 0 -2.924836 0.331803 0.205652 10 1 0 -3.969921 0.051227 0.130667 11 1 0 -2.707972 1.321278 0.598517 12 1 0 -2.230085 -1.505272 -0.504276 13 1 0 -0.704688 1.912254 -0.242498 14 1 0 1.720578 2.343572 -0.072637 15 1 0 3.312770 0.451097 0.135282 16 1 0 2.454813 -1.878240 0.169991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1482037 1.5581406 1.2075890 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.7626283167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.54D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000914 -0.000094 -0.000761 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -309.499533519 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000578069 -0.000049662 -0.000038407 2 6 -0.000554344 -0.000044921 -0.000007927 3 6 0.000413800 0.000065870 0.000606188 4 6 0.000095035 0.000219593 0.000360166 5 6 -0.000617007 -0.000236298 -0.000367971 6 6 0.000382722 -0.000270649 -0.000415337 7 1 0.000027149 -0.000032384 -0.000166898 8 6 0.000237413 -0.000027664 -0.000306252 9 6 0.001008400 -0.000045652 0.000132872 10 1 0.000119244 0.000118341 0.000163665 11 1 0.000324229 0.000083828 -0.000079936 12 1 -0.000607270 0.000210552 -0.000168264 13 1 -0.000033638 -0.000005017 0.000166805 14 1 -0.000003146 -0.000005315 0.000117198 15 1 -0.000110627 -0.000004243 0.000065507 16 1 -0.000103893 0.000023622 -0.000061409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008400 RMS 0.000297497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001402646 RMS 0.000360742 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-04 DEPred=-3.04D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0367D-01 Trust test= 9.99D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.01760 0.02016 0.02047 0.02091 Eigenvalues --- 0.02103 0.02129 0.02131 0.02141 0.02148 Eigenvalues --- 0.02150 0.02844 0.02846 0.15816 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16162 0.21782 0.21999 0.22014 0.23458 Eigenvalues --- 0.25108 0.34776 0.34809 0.34968 0.35085 Eigenvalues --- 0.35094 0.35117 0.35287 0.35406 0.35436 Eigenvalues --- 0.41546 0.41763 0.45219 0.46166 0.46212 Eigenvalues --- 0.49205 0.65196 RFO step: Lambda=-6.54739226D-05 EMin= 9.46033587D-03 Quartic linear search produced a step of 0.00216. Iteration 1 RMS(Cart)= 0.01633024 RMS(Int)= 0.00015569 Iteration 2 RMS(Cart)= 0.00021478 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62988 0.00045 -0.00002 0.00007 0.00006 2.62994 R2 2.62707 0.00075 -0.00002 0.00076 0.00074 2.62781 R3 2.05163 0.00012 -0.00001 -0.00001 -0.00002 2.05162 R4 2.63225 0.00079 -0.00002 0.00088 0.00086 2.63311 R5 2.05120 0.00013 -0.00001 0.00001 0.00000 2.05120 R6 2.62526 0.00040 -0.00002 -0.00006 -0.00008 2.62518 R7 2.05175 0.00012 -0.00001 -0.00003 -0.00004 2.05171 R8 2.64472 0.00084 -0.00002 0.00091 0.00089 2.64561 R9 2.05241 0.00005 -0.00001 -0.00016 -0.00016 2.05225 R10 2.64376 0.00034 -0.00002 -0.00020 -0.00022 2.64354 R11 2.78528 0.00106 0.00001 0.00340 0.00341 2.78869 R12 2.05417 0.00017 -0.00001 0.00012 0.00011 2.05428 R13 2.51776 0.00140 -0.00004 0.00046 0.00042 2.51818 R14 2.05829 0.00011 0.00000 0.00012 0.00012 2.05841 R15 2.04976 0.00000 0.00000 -0.00003 -0.00003 2.04973 R16 2.05314 -0.00001 0.00000 0.00011 0.00011 2.05325 A1 2.09525 -0.00002 0.00000 -0.00009 -0.00009 2.09516 A2 2.09630 0.00002 0.00000 0.00008 0.00008 2.09638 A3 2.09162 0.00000 0.00000 0.00002 0.00002 2.09164 A4 2.08734 0.00000 0.00000 0.00002 0.00002 2.08737 A5 2.09815 0.00000 0.00000 -0.00005 -0.00005 2.09810 A6 2.09763 0.00001 0.00000 0.00003 0.00003 2.09766 A7 2.09903 -0.00004 0.00000 -0.00025 -0.00025 2.09878 A8 2.09473 0.00001 0.00000 0.00006 0.00006 2.09480 A9 2.08936 0.00003 0.00000 0.00018 0.00018 2.08955 A10 2.10671 0.00007 0.00000 0.00042 0.00042 2.10713 A11 2.09301 -0.00020 0.00001 -0.00097 -0.00096 2.09205 A12 2.08324 0.00013 -0.00001 0.00055 0.00055 2.08378 A13 2.06735 -0.00008 0.00000 -0.00044 -0.00044 2.06692 A14 2.12821 0.00054 0.00000 0.00199 0.00199 2.13019 A15 2.08762 -0.00045 0.00001 -0.00155 -0.00155 2.08607 A16 2.11043 0.00008 0.00000 0.00033 0.00033 2.11076 A17 2.09296 -0.00001 0.00000 0.00023 0.00023 2.09319 A18 2.07974 -0.00007 0.00000 -0.00055 -0.00056 2.07918 A19 2.18699 0.00114 0.00000 0.00528 0.00528 2.19227 A20 2.02179 -0.00111 -0.00001 -0.00629 -0.00629 2.01550 A21 2.07416 -0.00003 0.00000 0.00098 0.00098 2.07514 A22 2.11465 0.00009 0.00000 0.00058 0.00058 2.11523 A23 2.12764 0.00030 -0.00001 0.00155 0.00155 2.12918 A24 2.04080 -0.00040 0.00001 -0.00215 -0.00214 2.03865 D1 -0.00590 0.00000 0.00000 0.00009 0.00009 -0.00581 D2 -3.13637 0.00000 0.00000 -0.00005 -0.00005 -3.13642 D3 3.13276 0.00001 0.00000 0.00048 0.00048 3.13323 D4 0.00228 0.00001 0.00000 0.00034 0.00034 0.00262 D5 -0.00941 0.00000 0.00000 -0.00003 -0.00003 -0.00944 D6 -3.13955 -0.00002 0.00000 -0.00102 -0.00102 -3.14057 D7 3.13511 -0.00001 0.00000 -0.00042 -0.00042 3.13470 D8 0.00497 -0.00003 0.00000 -0.00140 -0.00140 0.00357 D9 0.00678 -0.00002 0.00001 -0.00028 -0.00027 0.00651 D10 -3.12305 0.00000 0.00000 0.00008 0.00008 -3.12298 D11 3.13726 -0.00001 0.00001 -0.00014 -0.00013 3.13712 D12 0.00743 0.00001 -0.00001 0.00022 0.00021 0.00764 D13 0.00762 0.00002 -0.00001 0.00040 0.00039 0.00802 D14 -3.11109 0.00002 -0.00002 0.00019 0.00018 -3.11091 D15 3.13749 0.00000 0.00000 0.00004 0.00004 3.13754 D16 0.01878 0.00000 0.00000 -0.00017 -0.00017 0.01861 D17 -0.02242 -0.00001 0.00001 -0.00033 -0.00032 -0.02273 D18 3.11996 0.00002 0.00000 0.00116 0.00116 3.12112 D19 3.09643 -0.00002 0.00001 -0.00014 -0.00013 3.09630 D20 -0.04438 0.00002 0.00000 0.00135 0.00135 -0.04303 D21 0.02334 0.00000 0.00000 0.00014 0.00014 0.02348 D22 -3.12962 0.00002 0.00000 0.00112 0.00112 -3.12850 D23 -3.11902 -0.00003 0.00001 -0.00131 -0.00130 -3.12032 D24 0.01121 -0.00001 0.00001 -0.00033 -0.00032 0.01089 D25 -0.42400 0.00029 0.00011 0.03131 0.03142 -0.39258 D26 2.74170 0.00032 0.00011 0.03292 0.03302 2.77472 D27 2.71839 0.00033 0.00010 0.03281 0.03291 2.75130 D28 -0.39911 0.00035 0.00010 0.03442 0.03452 -0.36459 D29 3.14007 0.00003 0.00001 0.00175 0.00176 -3.14136 D30 -0.01695 0.00000 0.00000 0.00050 0.00050 -0.01645 D31 -0.02629 -0.00001 0.00001 0.00001 0.00002 -0.02627 D32 3.09988 -0.00004 0.00001 -0.00125 -0.00124 3.09864 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.070371 0.001800 NO RMS Displacement 0.016344 0.001200 NO Predicted change in Energy=-3.290061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002421 -0.018915 0.002306 2 6 0 0.003827 -0.007485 1.393961 3 6 0 1.215982 0.014437 2.080774 4 6 0 2.416282 0.032643 1.381640 5 6 0 2.428739 0.038945 -0.018287 6 6 0 1.205235 -0.001482 -0.695289 7 1 0 1.201979 -0.009486 -1.782333 8 6 0 3.685751 0.083792 -0.790064 9 6 0 4.856259 0.535351 -0.340918 10 1 0 5.738123 0.535441 -0.972443 11 1 0 4.972688 0.933496 0.663314 12 1 0 3.616673 -0.267078 -1.818952 13 1 0 3.357673 0.020795 1.922980 14 1 0 1.225458 0.005967 3.166415 15 1 0 -0.933349 -0.025890 1.941285 16 1 0 -0.937043 -0.043848 -0.541259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391702 0.000000 3 C 2.407046 1.393382 0.000000 4 C 2.780638 2.412821 1.389187 0.000000 5 C 2.427095 2.806563 2.424342 1.399997 0.000000 6 C 1.390577 2.410059 2.776129 2.404462 1.398902 7 H 2.150341 3.394763 3.863206 3.389253 2.149219 8 C 3.768994 4.281922 3.787648 2.516041 1.475713 9 C 4.897424 5.181754 4.403131 3.028764 2.498672 10 H 5.844290 6.227101 5.481181 4.102333 3.479791 11 H 5.103683 5.109684 4.119066 2.804058 2.781453 12 H 4.054798 4.841782 4.588075 3.431408 2.178815 13 H 3.866301 3.395430 2.147505 1.086004 2.152153 14 H 3.392348 2.152710 1.085716 2.145739 3.404599 15 H 2.152986 1.085449 2.154229 3.396565 3.892012 16 H 1.085669 2.152123 3.393224 3.866288 3.407175 6 7 8 9 10 6 C 0.000000 7 H 1.087078 0.000000 8 C 2.483789 2.676269 0.000000 9 C 3.707255 3.965890 1.332564 0.000000 10 H 4.572983 4.639985 2.109379 1.084669 0.000000 11 H 4.112625 4.592238 2.119082 1.086534 1.849335 12 H 2.673610 2.428670 1.089263 2.089270 2.420984 13 H 3.389516 4.286872 2.733534 2.763289 3.783501 14 H 3.861764 4.948828 4.659702 5.075859 6.146107 15 H 3.394946 4.292461 5.367343 6.248440 7.301605 16 H 2.148226 2.473229 4.631244 5.825629 6.714115 11 12 13 14 15 11 H 0.000000 12 H 3.072751 0.000000 13 H 2.242333 3.761916 0.000000 14 H 4.600821 5.535914 2.468337 0.000000 15 H 6.118407 5.907643 4.291314 2.482419 0.000000 16 H 6.109920 4.734835 4.951892 4.292522 2.482611 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766820 -1.043813 0.084240 2 6 0 2.247901 0.261990 0.067709 3 6 0 1.352171 1.324129 -0.037370 4 6 0 -0.013519 1.082614 -0.117375 5 6 0 -0.511856 -0.225269 -0.084321 6 6 0 0.399377 -1.283060 0.003201 7 1 0 0.025538 -2.303739 0.017236 8 6 0 -1.957909 -0.514014 -0.141652 9 6 0 -2.931934 0.332915 0.189576 10 1 0 -3.975174 0.044287 0.119923 11 1 0 -2.724066 1.334826 0.554984 12 1 0 -2.222393 -1.520333 -0.463931 13 1 0 -0.704078 1.913470 -0.227881 14 1 0 1.721041 2.344792 -0.068356 15 1 0 3.315053 0.451708 0.125976 16 1 0 2.457773 -1.877971 0.157999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1543782 1.5551958 1.2044939 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6261219702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.54D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 0.000106 -0.000271 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -309.499587857 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000346227 -0.000025929 0.000028019 2 6 -0.000362818 -0.000022421 -0.000054628 3 6 0.000297130 -0.000013204 0.000267656 4 6 0.000103910 0.000198457 0.000139026 5 6 0.000445799 -0.000186947 -0.000353188 6 6 0.000303219 -0.000170138 -0.000331038 7 1 -0.000044827 0.000012759 -0.000136747 8 6 -0.000901492 -0.000021430 0.000004686 9 6 0.000673678 0.000038677 0.000295689 10 1 0.000025040 0.000020403 0.000045868 11 1 0.000195930 -0.000032658 -0.000082527 12 1 -0.000221983 0.000143116 -0.000135153 13 1 0.000026520 0.000054323 0.000193075 14 1 0.000002373 0.000010162 0.000117267 15 1 -0.000102063 0.000006302 0.000070892 16 1 -0.000094191 -0.000011473 -0.000068897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901492 RMS 0.000235993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889950 RMS 0.000206750 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.43D-05 DEPred=-3.29D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.1071D-01 2.0047D-01 Trust test= 1.65D+00 RLast= 6.68D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.01764 0.02034 0.02074 0.02091 Eigenvalues --- 0.02109 0.02129 0.02131 0.02142 0.02150 Eigenvalues --- 0.02157 0.02844 0.02872 0.15730 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16026 Eigenvalues --- 0.16415 0.21420 0.22000 0.22092 0.23539 Eigenvalues --- 0.24798 0.34789 0.34958 0.35085 0.35094 Eigenvalues --- 0.35115 0.35238 0.35308 0.35412 0.41525 Eigenvalues --- 0.41625 0.42193 0.45387 0.46093 0.46184 Eigenvalues --- 0.48560 0.62541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12321414D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96340 -1.96340 Iteration 1 RMS(Cart)= 0.05389112 RMS(Int)= 0.00165633 Iteration 2 RMS(Cart)= 0.00238829 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 0.00025 0.00011 -0.00047 -0.00036 2.62958 R2 2.62781 0.00047 0.00145 0.00027 0.00172 2.62953 R3 2.05162 0.00012 -0.00004 0.00022 0.00019 2.05181 R4 2.63311 0.00054 0.00169 0.00063 0.00232 2.63543 R5 2.05120 0.00012 0.00000 0.00025 0.00026 2.05146 R6 2.62518 0.00023 -0.00016 -0.00047 -0.00063 2.62455 R7 2.05171 0.00012 -0.00008 0.00022 0.00014 2.05185 R8 2.64561 0.00047 0.00174 -0.00004 0.00170 2.64731 R9 2.05225 0.00012 -0.00032 0.00050 0.00018 2.05243 R10 2.64354 0.00028 -0.00042 -0.00005 -0.00048 2.64307 R11 2.78869 -0.00026 0.00670 -0.00516 0.00154 2.79023 R12 2.05428 0.00014 0.00022 0.00024 0.00046 2.05474 R13 2.51818 0.00089 0.00082 -0.00029 0.00053 2.51871 R14 2.05841 0.00009 0.00023 0.00021 0.00044 2.05885 R15 2.04973 -0.00001 -0.00007 -0.00011 -0.00018 2.04955 R16 2.05325 -0.00006 0.00021 -0.00039 -0.00017 2.05308 A1 2.09516 -0.00003 -0.00018 -0.00025 -0.00043 2.09473 A2 2.09638 0.00003 0.00015 0.00040 0.00055 2.09693 A3 2.09164 -0.00001 0.00003 -0.00015 -0.00012 2.09152 A4 2.08737 -0.00001 0.00005 -0.00010 -0.00006 2.08731 A5 2.09810 0.00001 -0.00010 0.00018 0.00008 2.09818 A6 2.09766 0.00000 0.00005 -0.00006 0.00000 2.09766 A7 2.09878 0.00003 -0.00049 0.00060 0.00010 2.09888 A8 2.09480 -0.00002 0.00013 -0.00028 -0.00015 2.09465 A9 2.08955 -0.00001 0.00036 -0.00029 0.00006 2.08961 A10 2.10713 -0.00004 0.00083 -0.00072 0.00010 2.10723 A11 2.09205 -0.00014 -0.00189 -0.00111 -0.00300 2.08905 A12 2.08378 0.00018 0.00107 0.00188 0.00295 2.08673 A13 2.06692 0.00002 -0.00086 0.00053 -0.00033 2.06659 A14 2.13019 0.00037 0.00390 0.00183 0.00573 2.13592 A15 2.08607 -0.00039 -0.00304 -0.00236 -0.00540 2.08067 A16 2.11076 0.00003 0.00065 0.00004 0.00069 2.11145 A17 2.09319 -0.00005 0.00046 -0.00081 -0.00035 2.09284 A18 2.07918 0.00003 -0.00109 0.00078 -0.00031 2.07888 A19 2.19227 0.00052 0.01037 0.00127 0.01163 2.20390 A20 2.01550 -0.00043 -0.01236 -0.00028 -0.01264 2.00286 A21 2.07514 -0.00008 0.00192 -0.00081 0.00111 2.07625 A22 2.11523 -0.00005 0.00114 -0.00160 -0.00046 2.11477 A23 2.12918 0.00023 0.00304 0.00179 0.00482 2.13401 A24 2.03865 -0.00018 -0.00421 -0.00010 -0.00431 2.03434 D1 -0.00581 0.00000 0.00018 0.00025 0.00043 -0.00537 D2 -3.13642 -0.00001 -0.00009 -0.00137 -0.00146 -3.13788 D3 3.13323 0.00001 0.00094 0.00028 0.00121 3.13445 D4 0.00262 -0.00001 0.00066 -0.00135 -0.00068 0.00194 D5 -0.00944 0.00002 -0.00007 0.00234 0.00227 -0.00717 D6 -3.14057 0.00000 -0.00200 0.00099 -0.00102 -3.14158 D7 3.13470 0.00001 -0.00082 0.00231 0.00149 3.13619 D8 0.00357 0.00000 -0.00276 0.00096 -0.00180 0.00177 D9 0.00651 -0.00001 -0.00053 -0.00049 -0.00102 0.00549 D10 -3.12298 -0.00002 0.00015 -0.00307 -0.00292 -3.12589 D11 3.13712 0.00000 -0.00026 0.00114 0.00088 3.13800 D12 0.00764 0.00000 0.00042 -0.00144 -0.00102 0.00662 D13 0.00802 0.00000 0.00077 -0.00186 -0.00109 0.00693 D14 -3.11091 -0.00002 0.00035 -0.00423 -0.00387 -3.11478 D15 3.13754 0.00001 0.00009 0.00071 0.00080 3.13833 D16 0.01861 -0.00001 -0.00033 -0.00165 -0.00198 0.01663 D17 -0.02273 0.00002 -0.00062 0.00434 0.00371 -0.01902 D18 3.12112 0.00002 0.00228 0.00184 0.00412 3.12524 D19 3.09630 0.00003 -0.00025 0.00666 0.00641 3.10271 D20 -0.04303 0.00004 0.00265 0.00416 0.00682 -0.03621 D21 0.02348 -0.00003 0.00027 -0.00458 -0.00431 0.01917 D22 -3.12850 -0.00001 0.00220 -0.00324 -0.00104 -3.12954 D23 -3.12032 -0.00003 -0.00255 -0.00214 -0.00468 -3.12500 D24 0.01089 -0.00001 -0.00062 -0.00080 -0.00142 0.00947 D25 -0.39258 0.00029 0.06168 0.04853 0.11021 -0.28237 D26 2.77472 0.00024 0.06484 0.04036 0.10520 2.87992 D27 2.75130 0.00029 0.06461 0.04600 0.11061 2.86191 D28 -0.36459 0.00025 0.06777 0.03783 0.10560 -0.25899 D29 -3.14136 -0.00003 0.00346 -0.00493 -0.00148 3.14035 D30 -0.01645 0.00002 0.00099 0.00142 0.00240 -0.01406 D31 -0.02627 0.00001 0.00003 0.00350 0.00354 -0.02273 D32 3.09864 0.00006 -0.00244 0.00985 0.00742 3.10605 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.248552 0.001800 NO RMS Displacement 0.054123 0.001200 NO Predicted change in Energy=-6.935771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000220 -0.047175 0.001701 2 6 0 -0.000578 -0.022397 1.392994 3 6 0 1.210863 0.035053 2.081507 4 6 0 2.411149 0.073956 1.383863 5 6 0 2.425716 0.064595 -0.016926 6 6 0 1.204354 -0.008210 -0.694566 7 1 0 1.202919 -0.027650 -1.781714 8 6 0 3.679086 0.125277 -0.795075 9 6 0 4.875448 0.491722 -0.335824 10 1 0 5.745335 0.505013 -0.983455 11 1 0 5.031473 0.801969 0.693622 12 1 0 3.577215 -0.144027 -1.845836 13 1 0 3.350121 0.093327 1.929364 14 1 0 1.218806 0.039937 3.167259 15 1 0 -0.937965 -0.056133 1.939492 16 1 0 -0.937464 -0.098570 -0.543276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391513 0.000000 3 C 2.407906 1.394611 0.000000 4 C 2.781659 2.413669 1.388852 0.000000 5 C 2.428141 2.807551 2.424905 1.400896 0.000000 6 C 1.391490 2.410388 2.776418 2.404782 1.398650 7 H 2.151147 3.395173 3.863738 3.389841 2.149004 8 C 3.768109 4.283618 3.791437 2.521521 1.476528 9 C 4.916522 5.198920 4.413754 3.033912 2.507055 10 H 5.855065 6.240287 5.493295 4.111788 3.485400 11 H 5.149107 5.146867 4.136599 2.805803 2.799745 12 H 4.027117 4.827569 4.588651 3.440666 2.171264 13 H 3.867488 3.395331 2.145453 1.086100 2.154854 14 H 3.393125 2.153788 1.085792 2.145540 3.405330 15 H 2.152976 1.085584 2.155445 3.397384 3.893135 16 H 1.085769 2.152370 3.394503 3.867408 3.408027 6 7 8 9 10 6 C 0.000000 7 H 1.087322 0.000000 8 C 2.480367 2.669878 0.000000 9 C 3.722307 3.980932 1.332845 0.000000 10 H 4.579013 4.642681 2.109282 1.084576 0.000000 11 H 4.150940 4.633938 2.122046 1.086442 1.846719 12 H 2.640898 2.378012 1.089496 2.090388 2.421919 13 H 3.391111 4.289197 2.744413 2.759786 3.793554 14 H 3.862153 4.949460 4.664799 5.083969 6.159074 15 H 3.395599 4.293200 5.369165 6.266817 7.316078 16 H 2.149055 2.473863 4.628828 5.846489 6.724423 11 12 13 14 15 11 H 0.000000 12 H 3.075487 0.000000 13 H 2.203673 3.789465 0.000000 14 H 4.608254 5.543200 2.465307 0.000000 15 H 6.158143 5.892648 4.290702 2.483607 0.000000 16 H 6.161907 4.699049 4.953197 4.293805 2.483131 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772860 -1.042159 0.061515 2 6 0 2.251674 0.264332 0.050226 3 6 0 1.351846 1.326991 -0.027260 4 6 0 -0.014357 1.084257 -0.086237 5 6 0 -0.510580 -0.225560 -0.060692 6 6 0 0.403531 -1.282286 0.002191 7 1 0 0.031320 -2.303877 0.011133 8 6 0 -1.955975 -0.524460 -0.101034 9 6 0 -2.946043 0.335717 0.136321 10 1 0 -3.983965 0.025690 0.082426 11 1 0 -2.762029 1.372639 0.403319 12 1 0 -2.201321 -1.560548 -0.331965 13 1 0 -0.705662 1.917575 -0.171635 14 1 0 1.718677 2.348658 -0.051275 15 1 0 3.319483 0.455265 0.092906 16 1 0 2.465756 -1.876388 0.114910 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1714568 1.5513274 1.1984296 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4439785196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.53D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000702 0.000195 -0.000924 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -309.499673089 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000060726 0.000024466 0.000030848 2 6 0.000050676 0.000001830 0.000039158 3 6 -0.000111413 -0.000059925 -0.000247008 4 6 -0.000009648 -0.000000318 -0.000098300 5 6 0.001301879 0.000129455 -0.000119997 6 6 -0.000172527 -0.000081256 0.000063623 7 1 -0.000074259 0.000062026 0.000028173 8 6 -0.001684833 -0.000244748 0.000105889 9 6 0.000375468 0.000087019 0.000330736 10 1 -0.000099913 0.000009128 -0.000167445 11 1 -0.000048628 -0.000104972 -0.000098713 12 1 0.000512895 0.000080909 -0.000040231 13 1 -0.000087843 0.000102333 0.000109204 14 1 -0.000004192 0.000014741 0.000043154 15 1 0.000005833 -0.000001275 0.000043420 16 1 -0.000014222 -0.000019411 -0.000022512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684833 RMS 0.000335662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000880677 RMS 0.000162911 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.52D-05 DEPred=-6.94D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.1071D-01 6.5259D-01 Trust test= 1.23D+00 RLast= 2.18D-01 DXMaxT set to 5.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00214 0.01764 0.02038 0.02075 0.02091 Eigenvalues --- 0.02113 0.02129 0.02130 0.02142 0.02150 Eigenvalues --- 0.02158 0.02848 0.02872 0.15791 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16030 Eigenvalues --- 0.17234 0.21510 0.22000 0.22283 0.23565 Eigenvalues --- 0.24771 0.34788 0.34955 0.35090 0.35094 Eigenvalues --- 0.35114 0.35203 0.35308 0.35413 0.41579 Eigenvalues --- 0.41720 0.43485 0.45746 0.46140 0.46206 Eigenvalues --- 0.48604 0.61464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.85538084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45616 -1.10386 0.64770 Iteration 1 RMS(Cart)= 0.01812905 RMS(Int)= 0.00018733 Iteration 2 RMS(Cart)= 0.00025648 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00011 -0.00020 -0.00039 -0.00059 2.62899 R2 2.62953 -0.00006 0.00031 -0.00018 0.00013 2.62967 R3 2.05181 0.00003 0.00010 -0.00007 0.00003 2.05184 R4 2.63543 -0.00017 0.00050 -0.00066 -0.00016 2.63528 R5 2.05146 0.00002 0.00012 -0.00011 0.00001 2.05147 R6 2.62455 0.00001 -0.00024 -0.00004 -0.00028 2.62427 R7 2.05185 0.00004 0.00009 -0.00001 0.00008 2.05193 R8 2.64731 -0.00001 0.00020 0.00015 0.00035 2.64766 R9 2.05243 -0.00002 0.00019 -0.00040 -0.00021 2.05222 R10 2.64307 0.00022 -0.00008 0.00044 0.00036 2.64343 R11 2.79023 -0.00088 -0.00151 -0.00023 -0.00174 2.78849 R12 2.05474 -0.00003 0.00014 -0.00024 -0.00011 2.05464 R13 2.51871 0.00023 -0.00003 0.00039 0.00036 2.51907 R14 2.05885 -0.00003 0.00013 -0.00021 -0.00008 2.05877 R15 2.04955 0.00002 -0.00006 0.00009 0.00003 2.04959 R16 2.05308 -0.00013 -0.00015 -0.00031 -0.00046 2.05262 A1 2.09473 0.00000 -0.00014 -0.00003 -0.00016 2.09457 A2 2.09693 0.00002 0.00020 0.00007 0.00028 2.09721 A3 2.09152 -0.00002 -0.00007 -0.00005 -0.00011 2.09140 A4 2.08731 -0.00006 -0.00004 -0.00051 -0.00055 2.08676 A5 2.09818 0.00007 0.00007 0.00053 0.00060 2.09878 A6 2.09766 0.00000 -0.00002 -0.00001 -0.00003 2.09762 A7 2.09888 0.00016 0.00021 0.00058 0.00078 2.09967 A8 2.09465 -0.00009 -0.00011 -0.00038 -0.00049 2.09415 A9 2.08961 -0.00007 -0.00009 -0.00019 -0.00028 2.08933 A10 2.10723 0.00000 -0.00023 0.00046 0.00023 2.10747 A11 2.08905 -0.00014 -0.00075 -0.00120 -0.00195 2.08710 A12 2.08673 0.00015 0.00099 0.00077 0.00176 2.08849 A13 2.06659 -0.00021 0.00013 -0.00148 -0.00135 2.06524 A14 2.13592 0.00027 0.00133 0.00160 0.00293 2.13886 A15 2.08067 -0.00006 -0.00146 -0.00013 -0.00158 2.07909 A16 2.11145 0.00012 0.00010 0.00099 0.00109 2.11254 A17 2.09284 -0.00013 -0.00031 -0.00064 -0.00095 2.09189 A18 2.07888 0.00001 0.00022 -0.00036 -0.00014 2.07874 A19 2.20390 -0.00014 0.00188 0.00078 0.00266 2.20656 A20 2.00286 0.00061 -0.00169 0.00279 0.00110 2.00396 A21 2.07625 -0.00047 -0.00013 -0.00361 -0.00374 2.07251 A22 2.11477 -0.00021 -0.00059 -0.00109 -0.00167 2.11310 A23 2.13401 0.00006 0.00120 0.00044 0.00163 2.13564 A24 2.03434 0.00015 -0.00058 0.00062 0.00004 2.03438 D1 -0.00537 0.00001 0.00014 0.00091 0.00104 -0.00433 D2 -3.13788 0.00000 -0.00064 0.00033 -0.00031 -3.13819 D3 3.13445 0.00001 0.00025 0.00081 0.00106 3.13551 D4 0.00194 -0.00001 -0.00053 0.00024 -0.00029 0.00164 D5 -0.00717 0.00000 0.00106 -0.00049 0.00057 -0.00660 D6 -3.14158 0.00002 0.00020 0.00052 0.00072 -3.14086 D7 3.13619 0.00001 0.00095 -0.00040 0.00055 3.13674 D8 0.00177 0.00002 0.00009 0.00062 0.00071 0.00248 D9 0.00549 -0.00001 -0.00029 -0.00054 -0.00082 0.00466 D10 -3.12589 -0.00003 -0.00138 -0.00100 -0.00238 -3.12827 D11 3.13800 0.00001 0.00049 0.00004 0.00053 3.13853 D12 0.00662 -0.00001 -0.00060 -0.00042 -0.00102 0.00560 D13 0.00693 -0.00001 -0.00075 -0.00026 -0.00101 0.00592 D14 -3.11478 -0.00004 -0.00188 -0.00162 -0.00350 -3.11828 D15 3.13833 0.00001 0.00034 0.00020 0.00054 3.13887 D16 0.01663 -0.00002 -0.00079 -0.00116 -0.00195 0.01468 D17 -0.01902 0.00003 0.00190 0.00069 0.00259 -0.01644 D18 3.12524 0.00002 0.00113 0.00142 0.00254 3.12778 D19 3.10271 0.00006 0.00301 0.00202 0.00503 3.10775 D20 -0.03621 0.00005 0.00223 0.00275 0.00499 -0.03123 D21 0.01917 -0.00003 -0.00205 -0.00031 -0.00236 0.01681 D22 -3.12954 -0.00004 -0.00120 -0.00132 -0.00252 -3.13206 D23 -3.12500 -0.00002 -0.00129 -0.00101 -0.00231 -3.12731 D24 0.00947 -0.00003 -0.00044 -0.00202 -0.00246 0.00701 D25 -0.28237 0.00008 0.02992 0.00632 0.03624 -0.24613 D26 2.87992 0.00007 0.02660 0.00824 0.03485 2.91477 D27 2.86191 0.00008 0.02914 0.00706 0.03620 2.89810 D28 -0.25899 0.00006 0.02582 0.00898 0.03480 -0.22419 D29 3.14035 0.00004 -0.00182 0.00460 0.00278 -3.14006 D30 -0.01406 0.00004 0.00077 0.00180 0.00256 -0.01150 D31 -0.02273 0.00007 0.00161 0.00267 0.00428 -0.01845 D32 3.10605 0.00007 0.00419 -0.00013 0.00406 3.11011 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.088313 0.001800 NO RMS Displacement 0.018145 0.001200 NO Predicted change in Energy=-7.744867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 -0.056374 0.001847 2 6 0 -0.001900 -0.028071 1.392759 3 6 0 1.208839 0.041512 2.081219 4 6 0 2.409310 0.087945 1.384646 5 6 0 2.425675 0.072950 -0.016261 6 6 0 1.204540 -0.010107 -0.693528 7 1 0 1.203128 -0.031688 -1.780580 8 6 0 3.676557 0.137927 -0.796318 9 6 0 4.880556 0.476090 -0.334786 10 1 0 5.745395 0.496382 -0.988993 11 1 0 5.048697 0.755235 0.701378 12 1 0 3.569374 -0.103222 -1.853327 13 1 0 3.346287 0.120002 1.932747 14 1 0 1.215939 0.051459 3.166986 15 1 0 -0.939089 -0.067155 1.939253 16 1 0 -0.936680 -0.116199 -0.543911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391202 0.000000 3 C 2.407176 1.394528 0.000000 4 C 2.781618 2.414013 1.388705 0.000000 5 C 2.429118 2.808677 2.425098 1.401082 0.000000 6 C 1.391559 2.410066 2.775231 2.404140 1.398842 7 H 2.150582 3.394435 3.862497 3.389371 2.149044 8 C 3.767145 4.283768 3.791985 2.522899 1.475607 9 C 4.920975 5.203554 4.416724 3.035484 2.508072 10 H 5.856285 6.243333 5.496677 4.114663 3.485118 11 H 5.161076 5.157530 4.142207 2.806866 2.803706 12 H 4.022910 4.826669 4.590614 3.444817 2.171151 13 H 3.867384 3.394683 2.144036 1.085987 2.156008 14 H 3.392355 2.153448 1.085836 2.145275 3.405435 15 H 2.153062 1.085589 2.155355 3.397560 3.894265 16 H 1.085785 2.152271 3.394029 3.867383 3.408757 6 7 8 9 10 6 C 0.000000 7 H 1.087266 0.000000 8 C 2.478578 2.667469 0.000000 9 C 3.725343 3.983922 1.333034 0.000000 10 H 4.578558 4.640868 2.108484 1.084594 0.000000 11 H 4.160416 4.644111 2.122954 1.086200 1.846550 12 H 2.635573 2.368445 1.089454 2.088245 2.416954 13 H 3.391361 4.290097 2.749035 2.760885 3.799203 14 H 3.861022 4.948281 4.665823 5.086467 6.163286 15 H 3.395576 4.292727 5.369320 6.271733 7.319462 16 H 2.149061 2.472907 4.627121 5.851049 6.724841 11 12 13 14 15 11 H 0.000000 12 H 3.074389 0.000000 13 H 2.194992 3.799205 0.000000 14 H 4.611351 5.546723 2.463012 0.000000 15 H 6.169460 5.891622 4.289465 2.483051 0.000000 16 H 6.175345 4.692469 4.953123 4.293324 2.483649 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773986 -1.041946 0.053801 2 6 0 2.252975 0.264159 0.043687 3 6 0 1.352394 1.326752 -0.023830 4 6 0 -0.014127 1.084893 -0.075080 5 6 0 -0.511112 -0.224895 -0.052849 6 6 0 0.404151 -1.281327 0.001965 7 1 0 0.032519 -2.303072 0.010693 8 6 0 -1.955068 -0.526812 -0.088241 9 6 0 -2.949541 0.336504 0.118377 10 1 0 -3.985456 0.018502 0.072579 11 1 0 -2.772432 1.382595 0.351093 12 1 0 -2.199474 -1.569438 -0.288505 13 1 0 -0.704016 1.920293 -0.149434 14 1 0 1.719216 2.348538 -0.044650 15 1 0 3.320954 0.455330 0.080801 16 1 0 2.466741 -1.876718 0.100443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1793794 1.5503187 1.1970182 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4299284782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000038 -0.000121 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -309.499683828 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000062591 -0.000001106 -0.000115711 2 6 -0.000002641 0.000009554 0.000104900 3 6 -0.000074508 -0.000015888 -0.000061358 4 6 0.000064250 -0.000006911 -0.000125353 5 6 0.000560920 -0.000016988 -0.000036164 6 6 -0.000154904 0.000004960 0.000052391 7 1 -0.000021457 0.000006263 -0.000019302 8 6 -0.000821485 -0.000045705 0.000011482 9 6 0.000202942 0.000115220 0.000192952 10 1 -0.000054952 -0.000051843 -0.000061675 11 1 -0.000019176 -0.000027454 -0.000011518 12 1 0.000194834 -0.000012377 -0.000003980 13 1 0.000021591 0.000056117 0.000058966 14 1 0.000031689 0.000003450 0.000019562 15 1 0.000003933 -0.000006026 0.000020975 16 1 0.000006372 -0.000011266 -0.000026165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821485 RMS 0.000160027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000492779 RMS 0.000081138 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-05 DEPred=-7.74D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 8.5891D-01 2.1777D-01 Trust test= 1.39D+00 RLast= 7.26D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.01764 0.02027 0.02071 0.02089 Eigenvalues --- 0.02099 0.02129 0.02130 0.02142 0.02150 Eigenvalues --- 0.02154 0.02846 0.02894 0.14910 0.15826 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16037 Eigenvalues --- 0.16064 0.21733 0.21997 0.22076 0.23456 Eigenvalues --- 0.24783 0.34783 0.34958 0.35085 0.35097 Eigenvalues --- 0.35116 0.35190 0.35296 0.35412 0.39153 Eigenvalues --- 0.41699 0.41923 0.45292 0.46090 0.46269 Eigenvalues --- 0.48165 0.60600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.14654427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20651 -0.11735 -0.47506 0.38590 Iteration 1 RMS(Cart)= 0.00262859 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 0.00009 -0.00017 0.00036 0.00018 2.62918 R2 2.62967 -0.00009 -0.00010 -0.00008 -0.00019 2.62948 R3 2.05184 0.00001 0.00003 -0.00001 0.00002 2.05186 R4 2.63528 -0.00002 -0.00016 0.00008 -0.00007 2.63520 R5 2.05147 0.00001 0.00002 -0.00001 0.00001 2.05148 R6 2.62427 0.00003 -0.00008 0.00016 0.00008 2.62435 R7 2.05193 0.00002 0.00005 0.00002 0.00006 2.05199 R8 2.64766 -0.00008 -0.00012 0.00000 -0.00012 2.64755 R9 2.05222 0.00005 0.00003 0.00007 0.00010 2.05232 R10 2.64343 0.00011 0.00012 0.00023 0.00034 2.64377 R11 2.78849 -0.00049 -0.00154 0.00008 -0.00146 2.78704 R12 2.05464 0.00002 -0.00002 0.00007 0.00005 2.05468 R13 2.51907 0.00017 -0.00004 0.00050 0.00046 2.51953 R14 2.05877 -0.00001 -0.00002 -0.00005 -0.00007 2.05870 R15 2.04959 -0.00001 0.00000 -0.00002 -0.00002 2.04957 R16 2.05262 -0.00002 -0.00015 0.00005 -0.00010 2.05252 A1 2.09457 -0.00001 -0.00004 -0.00004 -0.00008 2.09450 A2 2.09721 0.00004 0.00008 0.00020 0.00027 2.09748 A3 2.09140 -0.00002 -0.00004 -0.00016 -0.00020 2.09121 A4 2.08676 -0.00003 -0.00013 -0.00010 -0.00023 2.08653 A5 2.09878 0.00003 0.00015 0.00012 0.00027 2.09905 A6 2.09762 0.00000 -0.00002 -0.00002 -0.00004 2.09758 A7 2.09967 0.00005 0.00027 0.00005 0.00032 2.09999 A8 2.09415 0.00001 -0.00014 0.00018 0.00004 2.09419 A9 2.08933 -0.00005 -0.00012 -0.00023 -0.00036 2.08898 A10 2.10747 -0.00002 -0.00011 0.00007 -0.00003 2.10743 A11 2.08710 -0.00003 -0.00030 -0.00019 -0.00049 2.08661 A12 2.08849 0.00005 0.00042 0.00012 0.00054 2.08903 A13 2.06524 -0.00001 -0.00014 -0.00014 -0.00028 2.06496 A14 2.13886 -0.00003 0.00035 -0.00013 0.00022 2.13908 A15 2.07909 0.00004 -0.00021 0.00027 0.00006 2.07915 A16 2.11254 0.00003 0.00016 0.00016 0.00032 2.11286 A17 2.09189 -0.00003 -0.00032 0.00002 -0.00030 2.09159 A18 2.07874 0.00001 0.00016 -0.00018 -0.00002 2.07872 A19 2.20656 -0.00016 -0.00045 0.00007 -0.00039 2.20618 A20 2.00396 0.00028 0.00153 0.00036 0.00189 2.00585 A21 2.07251 -0.00012 -0.00105 -0.00041 -0.00146 2.07104 A22 2.11310 -0.00011 -0.00061 -0.00030 -0.00091 2.11218 A23 2.13564 0.00003 0.00017 0.00025 0.00042 2.13606 A24 2.03438 0.00008 0.00045 0.00006 0.00051 2.03489 D1 -0.00433 0.00001 0.00022 0.00030 0.00052 -0.00381 D2 -3.13819 0.00000 -0.00018 0.00038 0.00021 -3.13798 D3 3.13551 0.00000 0.00014 0.00027 0.00041 3.13592 D4 0.00164 0.00000 -0.00025 0.00035 0.00010 0.00174 D5 -0.00660 0.00000 0.00033 -0.00019 0.00014 -0.00646 D6 -3.14086 0.00000 0.00045 -0.00031 0.00014 -3.14072 D7 3.13674 0.00001 0.00041 -0.00016 0.00025 3.13699 D8 0.00248 0.00000 0.00053 -0.00028 0.00025 0.00273 D9 0.00466 0.00000 -0.00016 -0.00016 -0.00031 0.00435 D10 -3.12827 -0.00001 -0.00078 0.00013 -0.00065 -3.12892 D11 3.13853 0.00000 0.00024 -0.00024 0.00000 3.13853 D12 0.00560 0.00000 -0.00038 0.00005 -0.00033 0.00526 D13 0.00592 -0.00001 -0.00046 -0.00010 -0.00056 0.00536 D14 -3.11828 -0.00002 -0.00114 -0.00027 -0.00141 -3.11969 D15 3.13887 0.00000 0.00017 -0.00039 -0.00022 3.13865 D16 0.01468 -0.00002 -0.00051 -0.00056 -0.00107 0.01361 D17 -0.01644 0.00002 0.00099 0.00021 0.00119 -0.01524 D18 3.12778 0.00001 0.00044 0.00034 0.00078 3.12855 D19 3.10775 0.00003 0.00166 0.00037 0.00204 3.10978 D20 -0.03123 0.00002 0.00112 0.00050 0.00162 -0.02961 D21 0.01681 -0.00002 -0.00092 -0.00006 -0.00098 0.01582 D22 -3.13206 -0.00001 -0.00105 0.00005 -0.00099 -3.13305 D23 -3.12731 -0.00001 -0.00039 -0.00018 -0.00058 -3.12789 D24 0.00701 -0.00001 -0.00051 -0.00007 -0.00059 0.00642 D25 -0.24613 0.00004 0.00519 0.00041 0.00560 -0.24053 D26 2.91477 -0.00001 0.00383 -0.00070 0.00313 2.91790 D27 2.89810 0.00003 0.00464 0.00054 0.00518 2.90328 D28 -0.22419 -0.00002 0.00328 -0.00057 0.00271 -0.22147 D29 -3.14006 -0.00005 -0.00024 -0.00159 -0.00182 3.14130 D30 -0.01150 0.00000 0.00055 -0.00077 -0.00022 -0.01171 D31 -0.01845 0.00000 0.00119 -0.00043 0.00076 -0.01769 D32 3.11011 0.00005 0.00198 0.00039 0.00237 3.11248 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.011975 0.001800 NO RMS Displacement 0.002629 0.001200 NO Predicted change in Energy=-1.109196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000077 -0.057546 0.001854 2 6 0 -0.001855 -0.029309 1.392866 3 6 0 1.209009 0.042246 2.080824 4 6 0 2.409399 0.090331 1.384137 5 6 0 2.425675 0.074383 -0.016699 6 6 0 1.204196 -0.009876 -0.693570 7 1 0 1.202387 -0.031284 -1.780648 8 6 0 3.675608 0.140029 -0.796760 9 6 0 4.880539 0.474094 -0.333966 10 1 0 5.745039 0.493552 -0.988630 11 1 0 5.049776 0.748898 0.703125 12 1 0 3.569831 -0.098671 -1.854430 13 1 0 3.346091 0.125235 1.932656 14 1 0 1.216541 0.052777 3.166616 15 1 0 -0.938758 -0.069664 1.939771 16 1 0 -0.936702 -0.118509 -0.544017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.407066 1.394489 0.000000 4 C 2.781753 2.414236 1.388748 0.000000 5 C 2.429408 2.809008 2.425059 1.401021 0.000000 6 C 1.391460 2.410011 2.774888 2.404042 1.399023 7 H 2.150331 3.394318 3.862178 3.389325 2.149212 8 C 3.766628 4.283326 3.791328 2.522314 1.474836 9 C 4.920958 5.203185 4.415635 3.034087 2.507346 10 H 5.855863 6.242732 5.495525 4.113284 3.484039 11 H 5.161700 5.157550 4.141123 2.805188 2.803395 12 H 4.023894 4.827700 4.591248 3.445379 2.171703 13 H 3.867590 3.394702 2.143819 1.086041 2.156325 14 H 3.392352 2.153466 1.085869 2.145123 3.405285 15 H 2.153320 1.085596 2.155301 3.397716 3.894602 16 H 1.085798 2.152536 3.394070 3.867529 3.408937 6 7 8 9 10 6 C 0.000000 7 H 1.087290 0.000000 8 C 2.478104 2.667247 0.000000 9 C 3.725458 3.984607 1.333280 0.000000 10 H 4.578182 4.640951 2.108159 1.084584 0.000000 11 H 4.161127 4.645450 2.123373 1.086148 1.846789 12 H 2.636610 2.369551 1.089418 2.087540 2.414926 13 H 3.391612 4.290523 2.749275 2.759313 3.797963 14 H 3.860714 4.947998 4.665081 5.084926 6.161789 15 H 3.395630 4.292725 5.368887 6.271345 7.318871 16 H 2.148863 2.472361 4.626460 5.851119 6.724430 11 12 13 14 15 11 H 0.000000 12 H 3.074036 0.000000 13 H 2.191630 3.800291 0.000000 14 H 4.609453 5.547235 2.462294 0.000000 15 H 6.169430 5.892722 4.289285 2.483033 0.000000 16 H 6.176218 4.693231 4.953346 4.293552 2.484269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774339 -1.041658 0.052754 2 6 0 2.252973 0.264679 0.042316 3 6 0 1.351770 1.326798 -0.023520 4 6 0 -0.014806 1.084666 -0.073158 5 6 0 -0.511389 -0.225219 -0.051632 6 6 0 0.404601 -1.281306 0.002290 7 1 0 0.033484 -2.303260 0.011415 8 6 0 -1.954463 -0.527669 -0.086303 9 6 0 -2.949193 0.336782 0.115865 10 1 0 -3.984825 0.018005 0.069277 11 1 0 -2.772623 1.383935 0.343925 12 1 0 -2.200425 -1.570372 -0.284050 13 1 0 -0.704651 1.920402 -0.144886 14 1 0 1.717982 2.348846 -0.043987 15 1 0 3.320897 0.456441 0.078161 16 1 0 2.467167 -1.876437 0.098476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1801228 1.5507035 1.1971217 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4451972409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000005 -0.000088 Ang= 0.01 deg. 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(RM062X) = -309.499685100 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000022328 -0.000014382 -0.000020700 2 6 0.000012654 0.000005493 0.000031176 3 6 -0.000034355 0.000004931 -0.000003266 4 6 0.000021607 0.000003049 -0.000033152 5 6 0.000036519 0.000024585 -0.000014993 6 6 -0.000044774 -0.000006968 0.000022928 7 1 0.000006379 -0.000010264 -0.000004917 8 6 -0.000031554 -0.000037798 0.000033228 9 6 0.000016913 -0.000016999 0.000015305 10 1 -0.000013244 0.000006947 -0.000013021 11 1 0.000005620 0.000026948 -0.000025678 12 1 -0.000001823 0.000021920 -0.000004277 13 1 -0.000013421 -0.000002346 0.000013103 14 1 0.000012006 0.000005838 0.000000902 15 1 0.000003089 -0.000004243 0.000002073 16 1 0.000002057 -0.000006711 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044774 RMS 0.000018967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052184 RMS 0.000013261 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.27D-06 DEPred=-1.11D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.5891D-01 3.1772D-02 Trust test= 1.15D+00 RLast= 1.06D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.01765 0.02003 0.02086 0.02101 Eigenvalues --- 0.02123 0.02130 0.02140 0.02148 0.02153 Eigenvalues --- 0.02182 0.02869 0.03004 0.12500 0.15901 Eigenvalues --- 0.15999 0.16000 0.16003 0.16016 0.16070 Eigenvalues --- 0.16096 0.21780 0.21991 0.22296 0.23472 Eigenvalues --- 0.24891 0.34735 0.34955 0.35027 0.35097 Eigenvalues --- 0.35116 0.35181 0.35275 0.35416 0.36773 Eigenvalues --- 0.41711 0.41992 0.45056 0.46100 0.46241 Eigenvalues --- 0.48375 0.62553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.24874110D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89295 0.17793 -0.08578 0.02085 -0.00595 Iteration 1 RMS(Cart)= 0.00032877 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 0.00001 -0.00006 0.00008 0.00003 2.62920 R2 2.62948 -0.00003 0.00001 -0.00007 -0.00006 2.62941 R3 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R4 2.63520 -0.00002 -0.00003 0.00000 -0.00004 2.63517 R5 2.05148 0.00000 0.00000 0.00000 0.00000 2.05147 R6 2.62435 0.00002 -0.00002 0.00004 0.00003 2.62438 R7 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 R8 2.64755 -0.00001 0.00002 -0.00005 -0.00003 2.64751 R9 2.05232 -0.00001 -0.00003 0.00002 -0.00001 2.05231 R10 2.64377 0.00001 0.00000 0.00003 0.00003 2.64380 R11 2.78704 -0.00003 0.00003 -0.00018 -0.00015 2.78688 R12 2.05468 0.00001 -0.00002 0.00004 0.00002 2.05470 R13 2.51953 0.00001 -0.00003 0.00005 0.00002 2.51956 R14 2.05870 0.00000 0.00000 0.00000 -0.00001 2.05869 R15 2.04957 0.00000 0.00001 -0.00002 -0.00001 2.04955 R16 2.05252 -0.00001 -0.00002 -0.00002 -0.00004 2.05248 A1 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09449 A2 2.09748 0.00000 -0.00002 0.00006 0.00004 2.09752 A3 2.09121 0.00000 0.00001 -0.00005 -0.00003 2.09117 A4 2.08653 -0.00001 -0.00001 -0.00003 -0.00004 2.08649 A5 2.09905 0.00000 0.00001 0.00001 0.00002 2.09907 A6 2.09758 0.00000 0.00000 0.00002 0.00002 2.09760 A7 2.09999 0.00001 0.00002 0.00002 0.00004 2.10003 A8 2.09419 0.00001 -0.00004 0.00008 0.00004 2.09424 A9 2.08898 -0.00001 0.00002 -0.00010 -0.00008 2.08889 A10 2.10743 0.00000 0.00002 -0.00002 0.00000 2.10743 A11 2.08661 -0.00002 -0.00005 -0.00010 -0.00015 2.08647 A12 2.08903 0.00002 0.00003 0.00012 0.00015 2.08917 A13 2.06496 -0.00001 -0.00006 0.00001 -0.00005 2.06491 A14 2.13908 0.00003 0.00011 0.00001 0.00012 2.13920 A15 2.07915 -0.00002 -0.00005 -0.00002 -0.00007 2.07907 A16 2.11286 0.00001 0.00003 0.00002 0.00006 2.11291 A17 2.09159 0.00000 -0.00003 0.00004 0.00001 2.09160 A18 2.07872 -0.00001 -0.00001 -0.00006 -0.00007 2.07865 A19 2.20618 0.00005 0.00009 0.00012 0.00021 2.20639 A20 2.00585 -0.00002 0.00003 -0.00005 -0.00003 2.00582 A21 2.07104 -0.00003 -0.00012 -0.00007 -0.00019 2.07085 A22 2.11218 -0.00002 -0.00001 -0.00018 -0.00019 2.11200 A23 2.13606 0.00003 0.00001 0.00017 0.00017 2.13623 A24 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 D1 -0.00381 0.00000 0.00001 -0.00011 -0.00010 -0.00391 D2 -3.13798 0.00000 -0.00002 0.00005 0.00003 -3.13796 D3 3.13592 0.00000 0.00002 -0.00006 -0.00004 3.13588 D4 0.00174 0.00000 -0.00002 0.00010 0.00008 0.00183 D5 -0.00646 0.00000 -0.00001 0.00009 0.00008 -0.00638 D6 -3.14072 0.00000 0.00004 -0.00008 -0.00004 -3.14076 D7 3.13699 0.00000 -0.00001 0.00004 0.00003 3.13702 D8 0.00273 0.00000 0.00004 -0.00013 -0.00009 0.00264 D9 0.00435 0.00000 -0.00001 0.00003 0.00002 0.00437 D10 -3.12892 0.00000 -0.00006 0.00017 0.00011 -3.12881 D11 3.13853 0.00000 0.00002 -0.00013 -0.00011 3.13843 D12 0.00526 0.00000 -0.00002 0.00001 -0.00001 0.00525 D13 0.00536 0.00000 0.00001 0.00007 0.00008 0.00543 D14 -3.11969 0.00001 -0.00004 0.00018 0.00014 -3.11954 D15 3.13865 0.00000 0.00005 -0.00007 -0.00002 3.13864 D16 0.01361 0.00000 0.00000 0.00005 0.00005 0.01366 D17 -0.01524 0.00000 0.00000 -0.00009 -0.00009 -0.01533 D18 3.12855 0.00000 0.00004 0.00013 0.00017 3.12873 D19 3.10978 -0.00001 0.00004 -0.00020 -0.00016 3.10962 D20 -0.02961 0.00000 0.00009 0.00002 0.00010 -0.02951 D21 0.01582 0.00000 0.00000 0.00001 0.00001 0.01583 D22 -3.13305 0.00000 -0.00005 0.00018 0.00013 -3.13292 D23 -3.12789 0.00000 -0.00004 -0.00020 -0.00024 -3.12814 D24 0.00642 0.00000 -0.00009 -0.00003 -0.00012 0.00629 D25 -0.24053 -0.00001 0.00051 -0.00035 0.00016 -0.24037 D26 2.91790 0.00000 0.00076 -0.00009 0.00067 2.91857 D27 2.90328 -0.00001 0.00056 -0.00013 0.00043 2.90371 D28 -0.22147 0.00001 0.00081 0.00013 0.00094 -0.22054 D29 3.14130 0.00001 0.00042 -0.00002 0.00040 -3.14148 D30 -0.01171 -0.00001 0.00017 -0.00045 -0.00028 -0.01199 D31 -0.01769 0.00000 0.00017 -0.00029 -0.00012 -0.01781 D32 3.11248 -0.00003 -0.00008 -0.00072 -0.00080 3.11168 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.515340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3915 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3945 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.401 -DE/DX = 0.0 ! ! R9 R(4,13) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4748 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0873 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3333 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0058 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1768 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.8173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5492 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.2668 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.1827 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3203 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.9885 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.6895 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7469 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.554 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.6923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3135 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5601 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.1263 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0578 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8393 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.1016 -DE/DX = 0.0 ! ! A19 A(5,8,9) 126.4045 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 114.9267 -DE/DX = 0.0 ! ! A21 A(9,8,12) 118.662 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.0192 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.3873 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.5905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2182 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.7933 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.6748 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0998 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3702 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.95 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7363 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.1565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2492 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.2739 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8246 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.3015 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.307 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.745 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.8315 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.7796 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.8733 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.2529 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 178.1774 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) -1.6965 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.9066 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.5105 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.2151 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.3678 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -13.7812 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 167.1833 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 166.3459 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) -12.6895 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -180.0165 -DE/DX = 0.0 ! ! D30 D(5,8,9,11) -0.671 -DE/DX = 0.0 ! ! D31 D(12,8,9,10) -1.0133 -DE/DX = 0.0 ! ! D32 D(12,8,9,11) 178.3321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000077 -0.057546 0.001854 2 6 0 -0.001855 -0.029309 1.392866 3 6 0 1.209009 0.042246 2.080824 4 6 0 2.409399 0.090331 1.384137 5 6 0 2.425675 0.074383 -0.016699 6 6 0 1.204196 -0.009876 -0.693570 7 1 0 1.202387 -0.031284 -1.780648 8 6 0 3.675608 0.140029 -0.796760 9 6 0 4.880539 0.474094 -0.333966 10 1 0 5.745039 0.493552 -0.988630 11 1 0 5.049776 0.748898 0.703125 12 1 0 3.569831 -0.098671 -1.854430 13 1 0 3.346091 0.125235 1.932656 14 1 0 1.216541 0.052777 3.166616 15 1 0 -0.938758 -0.069664 1.939771 16 1 0 -0.936702 -0.118509 -0.544017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.407066 1.394489 0.000000 4 C 2.781753 2.414236 1.388748 0.000000 5 C 2.429408 2.809008 2.425059 1.401021 0.000000 6 C 1.391460 2.410011 2.774888 2.404042 1.399023 7 H 2.150331 3.394318 3.862178 3.389325 2.149212 8 C 3.766628 4.283326 3.791328 2.522314 1.474836 9 C 4.920958 5.203185 4.415635 3.034087 2.507346 10 H 5.855863 6.242732 5.495525 4.113284 3.484039 11 H 5.161700 5.157550 4.141123 2.805188 2.803395 12 H 4.023894 4.827700 4.591248 3.445379 2.171703 13 H 3.867590 3.394702 2.143819 1.086041 2.156325 14 H 3.392352 2.153466 1.085869 2.145123 3.405285 15 H 2.153320 1.085596 2.155301 3.397716 3.894602 16 H 1.085798 2.152536 3.394070 3.867529 3.408937 6 7 8 9 10 6 C 0.000000 7 H 1.087290 0.000000 8 C 2.478104 2.667247 0.000000 9 C 3.725458 3.984607 1.333280 0.000000 10 H 4.578182 4.640951 2.108159 1.084584 0.000000 11 H 4.161127 4.645450 2.123373 1.086148 1.846789 12 H 2.636610 2.369551 1.089418 2.087540 2.414926 13 H 3.391612 4.290523 2.749275 2.759313 3.797963 14 H 3.860714 4.947998 4.665081 5.084926 6.161789 15 H 3.395630 4.292725 5.368887 6.271345 7.318871 16 H 2.148863 2.472361 4.626460 5.851119 6.724430 11 12 13 14 15 11 H 0.000000 12 H 3.074036 0.000000 13 H 2.191630 3.800291 0.000000 14 H 4.609453 5.547235 2.462294 0.000000 15 H 6.169430 5.892722 4.289285 2.483033 0.000000 16 H 6.176218 4.693231 4.953346 4.293552 2.484269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774339 -1.041658 0.052754 2 6 0 2.252973 0.264679 0.042316 3 6 0 1.351770 1.326798 -0.023520 4 6 0 -0.014806 1.084666 -0.073158 5 6 0 -0.511389 -0.225219 -0.051632 6 6 0 0.404601 -1.281306 0.002290 7 1 0 0.033484 -2.303260 0.011415 8 6 0 -1.954463 -0.527669 -0.086303 9 6 0 -2.949193 0.336782 0.115865 10 1 0 -3.984825 0.018005 0.069277 11 1 0 -2.772623 1.383935 0.343925 12 1 0 -2.200425 -1.570372 -0.284050 13 1 0 -0.704651 1.920402 -0.144886 14 1 0 1.717982 2.348846 -0.043987 15 1 0 3.320897 0.456441 0.078161 16 1 0 2.467167 -1.876437 0.098476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1801228 1.5507035 1.1971217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55698 -10.55251 -10.54984 -10.54953 -10.54894 Alpha occ. eigenvalues -- -10.54862 -10.54843 -10.54229 -0.96068 -0.88544 Alpha occ. eigenvalues -- -0.83921 -0.81549 -0.70394 -0.68344 -0.63472 Alpha occ. eigenvalues -- -0.58595 -0.54108 -0.52012 -0.50277 -0.48278 Alpha occ. eigenvalues -- -0.47246 -0.44040 -0.43016 -0.39740 -0.39257 Alpha occ. eigenvalues -- -0.35620 -0.30202 -0.27280 Alpha virt. eigenvalues -- 0.00567 0.03811 0.10451 0.13884 0.15934 Alpha virt. eigenvalues -- 0.17106 0.20694 0.21200 0.22855 0.23252 Alpha virt. eigenvalues -- 0.25633 0.27168 0.31599 0.34224 0.34885 Alpha virt. eigenvalues -- 0.38094 0.40246 0.46084 0.48985 0.56750 Alpha virt. eigenvalues -- 0.57694 0.59947 0.60260 0.61932 0.62403 Alpha virt. eigenvalues -- 0.63977 0.64981 0.65442 0.66553 0.67210 Alpha virt. eigenvalues -- 0.67369 0.68201 0.71202 0.73862 0.75173 Alpha virt. eigenvalues -- 0.77606 0.82903 0.88902 0.90126 0.90952 Alpha virt. eigenvalues -- 0.91853 0.94588 0.94921 0.97133 0.99843 Alpha virt. eigenvalues -- 1.00154 1.02329 1.03386 1.06760 1.08132 Alpha virt. eigenvalues -- 1.11070 1.16933 1.20477 1.21756 1.26684 Alpha virt. eigenvalues -- 1.30469 1.31325 1.36993 1.47791 1.48591 Alpha virt. eigenvalues -- 1.48950 1.52884 1.54825 1.55588 1.56489 Alpha virt. eigenvalues -- 1.57426 1.73014 1.78886 1.83804 1.86279 Alpha virt. eigenvalues -- 1.93166 1.96606 1.99433 2.03315 2.04543 Alpha virt. eigenvalues -- 2.05524 2.10163 2.16530 2.18096 2.19296 Alpha virt. eigenvalues -- 2.21327 2.24086 2.27792 2.31184 2.34514 Alpha virt. eigenvalues -- 2.36640 2.41913 2.52028 2.58728 2.62131 Alpha virt. eigenvalues -- 2.65226 2.67224 2.69811 2.77329 2.78374 Alpha virt. eigenvalues -- 2.80042 2.89377 2.97519 3.16700 3.43752 Alpha virt. eigenvalues -- 4.10943 4.13109 4.14975 4.18070 4.27912 Alpha virt. eigenvalues -- 4.36174 4.46116 4.74276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876293 0.560301 -0.031765 -0.043434 -0.020038 0.522201 2 C 0.560301 4.867204 0.554444 -0.042956 -0.034241 -0.040868 3 C -0.031765 0.554444 4.873260 0.538495 -0.020980 -0.047102 4 C -0.043434 -0.042956 0.538495 4.969521 0.557292 -0.055993 5 C -0.020038 -0.034241 -0.020980 0.557292 4.616741 0.537623 6 C 0.522201 -0.040868 -0.047102 -0.055993 0.537623 5.007415 7 H -0.040449 0.004235 0.000310 0.005307 -0.044626 0.365604 8 C 0.006262 0.000401 0.006543 -0.058402 0.411374 -0.052593 9 C -0.000308 0.000025 0.000137 -0.013553 -0.029218 0.006397 10 H 0.000002 0.000000 -0.000001 0.000176 0.003064 -0.000140 11 H 0.000010 -0.000008 0.000129 0.004325 -0.012277 0.000029 12 H 0.000336 -0.000010 -0.000133 0.005255 -0.043631 -0.007011 13 H 0.000200 0.004340 -0.041721 0.360428 -0.036878 0.005862 14 H 0.004019 -0.039361 0.367544 -0.035760 0.002998 0.000780 15 H -0.039072 0.368714 -0.039069 0.004174 0.000649 0.004128 16 H 0.367343 -0.039094 0.004039 0.000731 0.002994 -0.035490 7 8 9 10 11 12 1 C -0.040449 0.006262 -0.000308 0.000002 0.000010 0.000336 2 C 0.004235 0.000401 0.000025 0.000000 -0.000008 -0.000010 3 C 0.000310 0.006543 0.000137 -0.000001 0.000129 -0.000133 4 C 0.005307 -0.058402 -0.013553 0.000176 0.004325 0.005255 5 C -0.044626 0.411374 -0.029218 0.003064 -0.012277 -0.043631 6 C 0.365604 -0.052593 0.006397 -0.000140 0.000029 -0.007011 7 H 0.555255 -0.007513 0.000326 -0.000016 0.000007 0.005953 8 C -0.007513 4.890520 0.624918 -0.020904 -0.033723 0.371793 9 C 0.000326 0.624918 5.093874 0.373148 0.373185 -0.051300 10 H -0.000016 -0.020904 0.373148 0.519362 -0.035032 -0.006267 11 H 0.000007 -0.033723 0.373185 -0.035032 0.533802 0.004983 12 H 0.005953 0.371793 -0.051300 -0.006267 0.004983 0.563056 13 H -0.000149 -0.011568 0.005502 -0.000077 0.003114 -0.000011 14 H 0.000016 -0.000167 0.000005 0.000000 0.000007 0.000002 15 H -0.000154 0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.004560 -0.000152 0.000002 0.000000 0.000000 -0.000006 13 14 15 16 1 C 0.000200 0.004019 -0.039072 0.367343 2 C 0.004340 -0.039361 0.368714 -0.039094 3 C -0.041721 0.367544 -0.039069 0.004039 4 C 0.360428 -0.035760 0.004174 0.000731 5 C -0.036878 0.002998 0.000649 0.002994 6 C 0.005862 0.000780 0.004128 -0.035490 7 H -0.000149 0.000016 -0.000154 -0.004560 8 C -0.011568 -0.000167 0.000006 -0.000152 9 C 0.005502 0.000005 0.000000 0.000002 10 H -0.000077 0.000000 0.000000 0.000000 11 H 0.003114 0.000007 0.000000 0.000000 12 H -0.000011 0.000002 0.000000 -0.000006 13 H 0.556293 -0.004556 -0.000154 0.000016 14 H -0.004556 0.545331 -0.004495 -0.000158 15 H -0.000154 -0.004495 0.546271 -0.004508 16 H 0.000016 -0.000158 -0.004508 0.544697 Mulliken charges: 1 1 C -0.161903 2 C -0.163127 3 C -0.164132 4 C -0.195606 5 C 0.109155 6 C -0.210842 7 H 0.160454 8 C -0.126794 9 C -0.383141 10 H 0.166684 11 H 0.161450 12 H 0.156991 13 H 0.159360 14 H 0.163796 15 H 0.163510 16 H 0.164146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002243 2 C 0.000383 3 C -0.000336 4 C -0.036246 5 C 0.109155 6 C -0.050389 8 C 0.030197 9 C -0.055007 Electronic spatial extent (au): = 983.0100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1338 Y= -0.0076 Z= -0.0049 Tot= 0.1341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8103 YY= -41.7482 ZZ= -51.9170 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3482 YY= 3.4103 ZZ= -6.7585 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0733 YYY= 0.1306 ZZZ= -0.0762 XYY= 0.8802 XXY= -0.0230 XXZ= 0.9082 XZZ= 0.2053 YZZ= -0.0017 YYZ= -0.1655 XYZ= -1.6161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.6750 YYYY= -303.9950 ZZZZ= -56.7204 XXXY= 2.4436 XXXZ= 1.0695 YYYX= 0.7705 YYYZ= 0.1452 ZZZX= 0.2174 ZZZY= 0.4183 XXYY= -199.3417 XXZZ= -189.5389 YYZZ= -70.3079 XXYZ= 3.1756 YYXZ= 0.4520 ZZXY= -0.1421 N-N= 3.204451972409D+02 E-N=-1.357050907653D+03 KE= 3.067640305114D+02 B after Tr= 0.000673 0.012290 0.005129 Rot= 0.999985 -0.005018 -0.000924 0.002154 Ang= -0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 H,9,B10,8,A9,5,D8,0 H,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.39129956 B2=1.39448926 B3=1.3887478 B4=1.40102067 B5=1.39145996 B6=1.08729039 B7=1.47483554 B8=1.3332799 B9=1.08458441 B10=1.08614778 B11=1.08941761 B12=1.08604088 B13=1.08586898 B14=1.08559608 B15=1.08579798 A1=119.54918117 A2=120.32031047 A3=120.74694434 A4=120.00577751 A5=119.83925733 A6=119.12632092 A7=126.40452545 A8=121.01917148 A9=122.38730317 A10=114.92671337 A11=119.69234512 A12=119.68949666 A13=120.26679867 A14=120.17681822 D1=0.24919042 D2=0.30697809 D3=-0.21823744 D4=-179.95004246 D5=-179.21506524 D6=166.34590767 D7=179.9835179 D8=-0.67101553 D9=-12.68954657 D10=178.17736197 D11=179.83150095 D12=-179.79328708 D13=179.67482125 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-31G(d)\C8H8\ZDANOVSKAIA\15-Jan-2018 \0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Styrene\\0,1\C,0.000 9951897,-0.0699408464,-0.000964596\C,-0.0007828271,-0.041703349,1.3900 47249\C,1.2100819393,0.0298515707,2.0780056046\C,2.4104712584,0.077936 9649,1.3813179209\C,2.4267474332,0.0619880974,-0.0195174161\C,1.205268 4305,-0.022270047,-0.6963884056\H,1.203460094,-0.0436782916,-1.7834665 15\C,3.676681088,0.127634193,-0.7995791578\C,4.8816114926,0.4616996335 ,-0.3367851539\H,5.7461113638,0.4811574494,-0.9914489642\H,5.050848215 ,0.7365036705,0.700306294\H,3.570903513,-0.1110657779,-1.8572483656\H, 3.3471638271,0.1128400493,1.9298373849\H,1.2176134569,0.0403827364,3.1 637973946\H,-0.9376848732,-0.0820585283,1.9369520476\H,-0.9356294929,- 0.1309035526,-0.5468354711\\Version=EM64L-G09RevD.01\State=1-A\HF=-309 .4996851\RMSD=2.563e-09\RMSF=1.897e-05\Dipole=-0.0500633,-0.0063916,0. 0153816\Quadrupole=2.4195353,-4.9428145,2.5232792,0.6710899,-0.049427, 0.4929102\PG=C01 [X(C8H8)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 10 minutes 30.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:56:50 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/200503/Gau-3659.chk" ------- Styrene ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000774716,-0.0575463549,0.0018541587 C,0,-0.0018554885,-0.0293088575,1.3928660037 C,0,1.2090092779,0.0422460622,2.0808243593 C,0,2.409398597,0.0903314565,1.3841366755 C,0,2.4256747718,0.0743825889,-0.0166986614 C,0,1.2041957692,-0.0098755555,-0.693569651 H,0,1.2023874326,-0.0312838001,-1.7806477603 C,0,3.6756084266,0.1400286845,-0.7967604031 C,0,4.8805388312,0.4740941251,-0.3339663993 H,0,5.7450387024,0.4935519409,-0.9886302095 H,0,5.0497755536,0.748898162,0.7031250486 H,0,3.5698308516,-0.0986712864,-1.8544296109 H,0,3.3460911657,0.1252345408,1.9326561396 H,0,1.2165407956,0.0527772279,3.1666161492 H,0,-0.9387575346,-0.0696640368,1.9397708023 H,0,-0.9367021542,-0.1185090611,-0.5440167164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3915 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3945 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.401 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.399 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4748 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0058 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1768 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.8173 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5492 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.2668 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.1827 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3203 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.9885 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.6895 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7469 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.554 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.6923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.3135 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.5601 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.1263 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0578 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8393 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.1016 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 126.4045 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 114.9267 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 118.662 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.0192 calculate D2E/DX2 analytically ! ! A23 A(8,9,11) 122.3873 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.5905 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2182 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.7933 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.6748 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0998 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3702 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.95 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.7363 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.1565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2492 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.2739 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.8246 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.3015 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.307 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -178.745 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.8315 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.7796 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.8733 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.2529 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 178.1774 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) -1.6965 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.9066 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.5105 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.2151 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.3678 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -13.7812 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 167.1833 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 166.3459 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) -12.6895 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 179.9835 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,11) -0.671 calculate D2E/DX2 analytically ! ! D31 D(12,8,9,10) -1.0133 calculate D2E/DX2 analytically ! ! D32 D(12,8,9,11) 178.3321 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.000077 -0.057546 0.001854 2 6 0 -0.001855 -0.029309 1.392866 3 6 0 1.209009 0.042246 2.080824 4 6 0 2.409399 0.090331 1.384137 5 6 0 2.425675 0.074383 -0.016699 6 6 0 1.204196 -0.009876 -0.693570 7 1 0 1.202387 -0.031284 -1.780648 8 6 0 3.675608 0.140029 -0.796760 9 6 0 4.880539 0.474094 -0.333966 10 1 0 5.745039 0.493552 -0.988630 11 1 0 5.049776 0.748898 0.703125 12 1 0 3.569831 -0.098671 -1.854430 13 1 0 3.346091 0.125235 1.932656 14 1 0 1.216541 0.052777 3.166616 15 1 0 -0.938758 -0.069664 1.939771 16 1 0 -0.936702 -0.118509 -0.544017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.407066 1.394489 0.000000 4 C 2.781753 2.414236 1.388748 0.000000 5 C 2.429408 2.809008 2.425059 1.401021 0.000000 6 C 1.391460 2.410011 2.774888 2.404042 1.399023 7 H 2.150331 3.394318 3.862178 3.389325 2.149212 8 C 3.766628 4.283326 3.791328 2.522314 1.474836 9 C 4.920958 5.203185 4.415635 3.034087 2.507346 10 H 5.855863 6.242732 5.495525 4.113284 3.484039 11 H 5.161700 5.157550 4.141123 2.805188 2.803395 12 H 4.023894 4.827700 4.591248 3.445379 2.171703 13 H 3.867590 3.394702 2.143819 1.086041 2.156325 14 H 3.392352 2.153466 1.085869 2.145123 3.405285 15 H 2.153320 1.085596 2.155301 3.397716 3.894602 16 H 1.085798 2.152536 3.394070 3.867529 3.408937 6 7 8 9 10 6 C 0.000000 7 H 1.087290 0.000000 8 C 2.478104 2.667247 0.000000 9 C 3.725458 3.984607 1.333280 0.000000 10 H 4.578182 4.640951 2.108159 1.084584 0.000000 11 H 4.161127 4.645450 2.123373 1.086148 1.846789 12 H 2.636610 2.369551 1.089418 2.087540 2.414926 13 H 3.391612 4.290523 2.749275 2.759313 3.797963 14 H 3.860714 4.947998 4.665081 5.084926 6.161789 15 H 3.395630 4.292725 5.368887 6.271345 7.318871 16 H 2.148863 2.472361 4.626460 5.851119 6.724430 11 12 13 14 15 11 H 0.000000 12 H 3.074036 0.000000 13 H 2.191630 3.800291 0.000000 14 H 4.609453 5.547235 2.462294 0.000000 15 H 6.169430 5.892722 4.289285 2.483033 0.000000 16 H 6.176218 4.693231 4.953346 4.293552 2.484269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774339 -1.041658 0.052754 2 6 0 2.252973 0.264679 0.042316 3 6 0 1.351770 1.326798 -0.023520 4 6 0 -0.014806 1.084666 -0.073158 5 6 0 -0.511389 -0.225219 -0.051632 6 6 0 0.404601 -1.281306 0.002290 7 1 0 0.033484 -2.303260 0.011415 8 6 0 -1.954463 -0.527669 -0.086303 9 6 0 -2.949193 0.336782 0.115865 10 1 0 -3.984825 0.018005 0.069277 11 1 0 -2.772623 1.383935 0.343925 12 1 0 -2.200425 -1.570372 -0.284050 13 1 0 -0.704651 1.920402 -0.144886 14 1 0 1.717982 2.348846 -0.043987 15 1 0 3.320897 0.456441 0.078161 16 1 0 2.467167 -1.876437 0.098476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1801228 1.5507035 1.1971217 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4451972409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200503/Gau-3659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -309.499685100 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11172152D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.93D-15 1.96D-09 XBig12= 9.25D+01 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.93D-15 1.96D-09 XBig12= 7.30D+00 5.92D-01. 48 vectors produced by pass 2 Test12= 5.93D-15 1.96D-09 XBig12= 1.05D-01 6.32D-02. 48 vectors produced by pass 3 Test12= 5.93D-15 1.96D-09 XBig12= 5.65D-04 3.56D-03. 48 vectors produced by pass 4 Test12= 5.93D-15 1.96D-09 XBig12= 1.56D-06 1.54D-04. 48 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 3.36D-09 6.53D-06. 23 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 9.03D-12 3.70D-07. 3 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 2.04D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 51 vectors. Isotropic polarizability for W= 0.000000 78.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55698 -10.55251 -10.54984 -10.54953 -10.54894 Alpha occ. eigenvalues -- -10.54862 -10.54843 -10.54229 -0.96068 -0.88544 Alpha occ. eigenvalues -- -0.83921 -0.81549 -0.70394 -0.68344 -0.63472 Alpha occ. eigenvalues -- -0.58595 -0.54108 -0.52012 -0.50277 -0.48278 Alpha occ. eigenvalues -- -0.47246 -0.44040 -0.43016 -0.39740 -0.39257 Alpha occ. eigenvalues -- -0.35620 -0.30202 -0.27280 Alpha virt. eigenvalues -- 0.00567 0.03811 0.10451 0.13884 0.15934 Alpha virt. eigenvalues -- 0.17106 0.20694 0.21200 0.22855 0.23252 Alpha virt. eigenvalues -- 0.25633 0.27168 0.31599 0.34224 0.34885 Alpha virt. eigenvalues -- 0.38094 0.40246 0.46084 0.48985 0.56750 Alpha virt. eigenvalues -- 0.57694 0.59947 0.60260 0.61932 0.62403 Alpha virt. eigenvalues -- 0.63977 0.64981 0.65442 0.66553 0.67210 Alpha virt. eigenvalues -- 0.67369 0.68201 0.71202 0.73862 0.75173 Alpha virt. eigenvalues -- 0.77606 0.82903 0.88902 0.90126 0.90952 Alpha virt. eigenvalues -- 0.91853 0.94588 0.94921 0.97133 0.99843 Alpha virt. eigenvalues -- 1.00154 1.02329 1.03386 1.06760 1.08132 Alpha virt. eigenvalues -- 1.11070 1.16933 1.20477 1.21756 1.26684 Alpha virt. eigenvalues -- 1.30469 1.31325 1.36993 1.47791 1.48591 Alpha virt. eigenvalues -- 1.48950 1.52884 1.54825 1.55588 1.56489 Alpha virt. eigenvalues -- 1.57426 1.73014 1.78886 1.83804 1.86279 Alpha virt. eigenvalues -- 1.93166 1.96606 1.99433 2.03315 2.04543 Alpha virt. eigenvalues -- 2.05524 2.10163 2.16530 2.18096 2.19296 Alpha virt. eigenvalues -- 2.21327 2.24086 2.27792 2.31184 2.34514 Alpha virt. eigenvalues -- 2.36640 2.41913 2.52028 2.58728 2.62131 Alpha virt. eigenvalues -- 2.65226 2.67224 2.69811 2.77329 2.78374 Alpha virt. eigenvalues -- 2.80042 2.89377 2.97519 3.16700 3.43752 Alpha virt. eigenvalues -- 4.10943 4.13109 4.14975 4.18070 4.27912 Alpha virt. eigenvalues -- 4.36174 4.46116 4.74276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876293 0.560301 -0.031765 -0.043434 -0.020038 0.522201 2 C 0.560301 4.867204 0.554444 -0.042956 -0.034241 -0.040868 3 C -0.031765 0.554444 4.873260 0.538494 -0.020980 -0.047102 4 C -0.043434 -0.042956 0.538494 4.969521 0.557292 -0.055993 5 C -0.020038 -0.034241 -0.020980 0.557292 4.616741 0.537623 6 C 0.522201 -0.040868 -0.047102 -0.055993 0.537623 5.007415 7 H -0.040449 0.004235 0.000310 0.005307 -0.044626 0.365604 8 C 0.006262 0.000401 0.006543 -0.058402 0.411374 -0.052593 9 C -0.000308 0.000025 0.000137 -0.013553 -0.029218 0.006397 10 H 0.000002 0.000000 -0.000001 0.000176 0.003064 -0.000140 11 H 0.000010 -0.000008 0.000129 0.004325 -0.012277 0.000029 12 H 0.000336 -0.000010 -0.000133 0.005255 -0.043631 -0.007011 13 H 0.000200 0.004340 -0.041721 0.360427 -0.036878 0.005862 14 H 0.004019 -0.039361 0.367544 -0.035760 0.002998 0.000780 15 H -0.039072 0.368714 -0.039069 0.004174 0.000649 0.004128 16 H 0.367343 -0.039094 0.004039 0.000731 0.002994 -0.035490 7 8 9 10 11 12 1 C -0.040449 0.006262 -0.000308 0.000002 0.000010 0.000336 2 C 0.004235 0.000401 0.000025 0.000000 -0.000008 -0.000010 3 C 0.000310 0.006543 0.000137 -0.000001 0.000129 -0.000133 4 C 0.005307 -0.058402 -0.013553 0.000176 0.004325 0.005255 5 C -0.044626 0.411374 -0.029218 0.003064 -0.012277 -0.043631 6 C 0.365604 -0.052593 0.006397 -0.000140 0.000029 -0.007011 7 H 0.555255 -0.007513 0.000326 -0.000016 0.000007 0.005953 8 C -0.007513 4.890520 0.624918 -0.020904 -0.033723 0.371793 9 C 0.000326 0.624918 5.093874 0.373148 0.373185 -0.051300 10 H -0.000016 -0.020904 0.373148 0.519362 -0.035032 -0.006267 11 H 0.000007 -0.033723 0.373185 -0.035032 0.533802 0.004983 12 H 0.005953 0.371793 -0.051300 -0.006267 0.004983 0.563056 13 H -0.000149 -0.011568 0.005502 -0.000077 0.003114 -0.000011 14 H 0.000016 -0.000167 0.000005 0.000000 0.000007 0.000002 15 H -0.000154 0.000006 0.000000 0.000000 0.000000 0.000000 16 H -0.004560 -0.000152 0.000002 0.000000 0.000000 -0.000006 13 14 15 16 1 C 0.000200 0.004019 -0.039072 0.367343 2 C 0.004340 -0.039361 0.368714 -0.039094 3 C -0.041721 0.367544 -0.039069 0.004039 4 C 0.360427 -0.035760 0.004174 0.000731 5 C -0.036878 0.002998 0.000649 0.002994 6 C 0.005862 0.000780 0.004128 -0.035490 7 H -0.000149 0.000016 -0.000154 -0.004560 8 C -0.011568 -0.000167 0.000006 -0.000152 9 C 0.005502 0.000005 0.000000 0.000002 10 H -0.000077 0.000000 0.000000 0.000000 11 H 0.003114 0.000007 0.000000 0.000000 12 H -0.000011 0.000002 0.000000 -0.000006 13 H 0.556292 -0.004556 -0.000154 0.000016 14 H -0.004556 0.545331 -0.004495 -0.000158 15 H -0.000154 -0.004495 0.546271 -0.004508 16 H 0.000016 -0.000158 -0.004508 0.544697 Mulliken charges: 1 1 C -0.161903 2 C -0.163127 3 C -0.164133 4 C -0.195606 5 C 0.109155 6 C -0.210842 7 H 0.160454 8 C -0.126794 9 C -0.383141 10 H 0.166684 11 H 0.161450 12 H 0.156991 13 H 0.159360 14 H 0.163796 15 H 0.163510 16 H 0.164146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002243 2 C 0.000383 3 C -0.000336 4 C -0.036246 5 C 0.109155 6 C -0.050389 8 C 0.030197 9 C -0.055007 APT charges: 1 1 C -0.005911 2 C -0.054965 3 C -0.022223 4 C -0.071400 5 C 0.044359 6 C -0.066418 7 H 0.031576 8 C 0.094971 9 C -0.155474 10 H 0.036206 11 H 0.042490 12 H 0.007812 13 H 0.036487 14 H 0.025422 15 H 0.031026 16 H 0.026041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020130 2 C -0.023939 3 C 0.003199 4 C -0.034913 5 C 0.044359 6 C -0.034842 8 C 0.102783 9 C -0.076778 Electronic spatial extent (au): = 983.0100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1338 Y= -0.0076 Z= -0.0049 Tot= 0.1341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8103 YY= -41.7482 ZZ= -51.9170 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3482 YY= 3.4103 ZZ= -6.7585 XY= 0.0312 XZ= 0.2020 YZ= 0.3346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0733 YYY= 0.1306 ZZZ= -0.0762 XYY= 0.8802 XXY= -0.0230 XXZ= 0.9082 XZZ= 0.2053 YZZ= -0.0017 YYZ= -0.1655 XYZ= -1.6161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.6750 YYYY= -303.9950 ZZZZ= -56.7204 XXXY= 2.4436 XXXZ= 1.0695 YYYX= 0.7705 YYYZ= 0.1452 ZZZX= 0.2174 ZZZY= 0.4183 XXYY= -199.3417 XXZZ= -189.5389 YYZZ= -70.3079 XXYZ= 3.1756 YYXZ= 0.4520 ZZXY= -0.1421 N-N= 3.204451972409D+02 E-N=-1.357050906169D+03 KE= 3.067640300649D+02 Exact polarizability: 121.743 -4.737 86.188 -0.132 1.400 28.421 Approx polarizability: 146.146 -8.814 117.727 -0.101 1.911 38.230 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -33.3908 -3.2006 -0.0005 -0.0004 0.0005 5.4560 Low frequencies --- 51.5130 208.5886 246.6867 Diagonal vibrational polarizability: 1.5378721 0.6095736 6.6312314 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.3286 208.5814 246.6557 Red. masses -- 2.4114 2.4031 3.1678 Frc consts -- 0.0037 0.0616 0.1136 IR Inten -- 0.0620 1.5952 0.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.00 0.01 0.00 -0.06 -0.04 0.02 2 6 -0.01 0.00 0.09 -0.02 0.01 0.17 0.05 -0.08 0.03 3 6 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.14 -0.01 -0.02 4 6 0.00 0.00 -0.13 -0.01 -0.02 -0.15 0.10 0.14 -0.04 5 6 0.00 0.00 -0.10 0.00 -0.02 -0.13 0.00 0.17 -0.04 6 6 -0.01 0.00 -0.01 0.01 -0.01 -0.16 -0.08 0.10 -0.03 7 1 -0.01 0.00 0.00 0.02 -0.02 -0.21 -0.17 0.14 -0.04 8 6 0.00 0.02 -0.16 0.00 -0.02 0.15 0.03 0.01 0.03 9 6 0.04 -0.02 0.23 0.03 0.05 0.04 -0.17 -0.23 0.03 10 1 0.02 0.05 0.16 0.03 0.03 0.36 -0.09 -0.51 0.12 11 1 0.11 -0.12 0.64 0.07 0.13 -0.38 -0.41 -0.16 -0.09 12 1 -0.04 0.10 -0.52 -0.04 -0.10 0.57 0.23 -0.05 0.12 13 1 -0.01 -0.02 -0.25 -0.01 -0.02 -0.17 0.16 0.19 0.00 14 1 0.00 0.00 -0.06 -0.04 0.01 0.11 0.24 -0.04 -0.01 15 1 -0.02 0.01 0.17 -0.03 0.03 0.38 0.06 -0.17 0.07 16 1 -0.01 0.01 0.18 0.01 0.01 0.04 -0.15 -0.11 0.06 4 5 6 A A A Frequencies -- 414.4619 437.7373 462.6203 Red. masses -- 2.9231 2.9534 3.3262 Frc consts -- 0.2958 0.3334 0.4194 IR Inten -- 0.1216 2.4342 3.8631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.21 0.09 0.03 -0.07 -0.09 -0.05 -0.08 2 6 0.00 0.01 -0.01 0.09 0.04 0.14 -0.14 -0.04 0.13 3 6 0.00 -0.01 -0.20 0.04 -0.03 -0.09 -0.04 0.03 -0.10 4 6 -0.01 -0.01 0.21 0.04 -0.09 -0.05 -0.05 0.10 -0.02 5 6 0.00 -0.01 -0.02 -0.02 -0.06 0.17 0.04 0.07 0.21 6 6 0.01 -0.01 -0.20 0.08 -0.02 -0.07 -0.07 0.01 -0.06 7 1 0.03 -0.02 -0.42 0.17 -0.06 -0.23 -0.18 0.05 -0.26 8 6 0.00 0.00 -0.01 -0.10 0.09 0.07 0.15 -0.07 0.06 9 6 0.01 0.01 0.00 -0.20 0.03 -0.01 0.18 -0.05 -0.05 10 1 0.01 0.01 0.06 -0.16 -0.04 -0.40 0.15 0.10 -0.37 11 1 0.00 0.02 -0.05 -0.34 0.00 0.28 0.27 -0.12 0.20 12 1 -0.02 0.00 0.02 -0.13 0.15 -0.23 0.22 -0.04 -0.18 13 1 -0.02 0.01 0.49 0.02 -0.11 -0.21 -0.06 0.07 -0.22 14 1 0.00 -0.01 -0.41 -0.02 -0.01 -0.26 0.07 -0.01 -0.31 15 1 0.00 0.01 0.00 0.08 0.07 0.27 -0.13 -0.07 0.23 16 1 -0.01 0.02 0.47 0.10 0.03 -0.20 -0.08 -0.05 -0.24 7 8 9 A A A Frequencies -- 558.1941 630.6278 663.4095 Red. masses -- 3.2065 6.3297 2.0635 Frc consts -- 0.5886 1.4831 0.5351 IR Inten -- 4.5478 0.0230 0.1196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.30 0.20 -0.03 0.02 -0.01 -0.10 2 6 0.17 0.01 0.03 -0.02 0.14 0.01 -0.01 0.00 0.13 3 6 0.08 -0.07 -0.02 0.21 0.28 -0.01 -0.01 -0.01 -0.10 4 6 0.03 -0.01 0.02 0.27 -0.16 0.02 -0.01 -0.01 0.10 5 6 -0.17 0.03 0.03 0.01 -0.13 0.02 0.00 0.00 0.02 6 6 -0.04 0.17 0.00 -0.20 -0.23 0.01 0.01 -0.01 0.11 7 1 0.05 0.14 -0.05 -0.05 -0.29 0.00 0.01 -0.01 0.01 8 6 -0.17 -0.24 -0.03 0.00 -0.04 -0.01 0.00 0.04 -0.18 9 6 0.05 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 0.03 10 1 -0.10 0.48 0.07 0.01 -0.01 0.06 0.02 -0.15 0.66 11 1 0.56 -0.10 -0.02 0.06 -0.03 -0.05 -0.03 0.09 -0.37 12 1 -0.13 -0.24 -0.03 -0.01 -0.04 0.03 0.00 -0.03 0.21 13 1 0.20 0.14 -0.03 0.14 -0.26 0.00 -0.01 -0.01 0.02 14 1 0.02 -0.05 -0.09 0.05 0.34 -0.03 -0.01 -0.02 -0.33 15 1 0.17 -0.02 0.03 0.06 -0.29 0.03 -0.01 0.03 0.12 16 1 -0.15 -0.03 -0.08 -0.17 0.30 -0.04 0.04 -0.01 -0.36 10 11 12 A A A Frequencies -- 719.1257 796.2095 807.6957 Red. masses -- 1.4217 3.7271 1.9792 Frc consts -- 0.4332 1.3921 0.7607 IR Inten -- 31.9700 1.4082 34.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.13 -0.17 0.01 -0.02 0.02 0.00 2 6 0.00 0.00 -0.04 -0.16 -0.03 0.02 0.02 0.01 0.12 3 6 -0.01 0.00 0.11 0.08 0.21 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 -0.03 0.05 0.18 0.02 -0.01 -0.01 0.08 5 6 0.00 0.00 0.08 0.06 0.01 -0.05 0.00 -0.01 -0.22 6 6 0.00 0.00 -0.04 0.10 -0.12 0.02 -0.02 0.02 0.06 7 1 0.02 -0.01 -0.49 0.00 -0.09 0.00 0.00 0.01 0.06 8 6 0.00 0.01 -0.04 -0.17 -0.12 0.01 0.02 0.00 0.11 9 6 0.00 0.00 0.00 -0.11 0.01 0.00 0.01 0.00 0.00 10 1 0.00 -0.05 0.20 -0.26 0.46 0.03 0.03 -0.01 -0.40 11 1 0.00 0.02 -0.10 0.30 -0.06 0.01 -0.08 -0.02 0.18 12 1 0.01 -0.02 0.11 -0.17 -0.12 -0.03 -0.01 0.04 -0.07 13 1 0.01 -0.03 -0.47 0.00 0.14 -0.03 0.00 -0.02 0.00 14 1 0.01 -0.01 -0.26 0.35 0.12 -0.12 -0.01 -0.03 -0.48 15 1 0.02 -0.01 -0.55 -0.15 -0.05 -0.12 0.04 -0.01 -0.50 16 1 0.01 -0.01 -0.26 0.34 -0.01 -0.08 -0.03 -0.01 -0.46 13 14 15 A A A Frequencies -- 871.0691 944.8420 957.2936 Red. masses -- 1.2554 1.4217 1.3652 Frc consts -- 0.5612 0.7478 0.7371 IR Inten -- 0.1889 4.2694 40.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 0.10 -0.01 0.00 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.08 0.01 -0.01 -0.10 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.01 6 6 0.00 0.00 -0.08 0.01 0.00 -0.11 0.00 0.00 0.00 7 1 -0.02 0.01 0.50 -0.02 0.01 0.57 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.17 10 1 0.00 -0.02 0.04 -0.01 0.00 0.15 -0.01 0.13 -0.64 11 1 0.00 0.00 -0.01 0.02 0.00 -0.04 -0.03 0.16 -0.72 12 1 0.01 0.00 0.01 0.02 0.01 -0.07 -0.01 0.00 -0.02 13 1 0.01 -0.04 -0.53 0.00 0.04 0.52 0.02 0.01 0.03 14 1 0.02 -0.02 -0.46 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.00 0.00 0.03 0.01 0.00 -0.58 -0.01 0.01 -0.02 16 1 -0.02 0.01 0.48 0.01 0.01 -0.02 0.01 0.00 0.04 16 17 18 A A A Frequencies -- 991.0356 1016.6883 1019.5358 Red. masses -- 1.3585 1.2996 5.0262 Frc consts -- 0.7861 0.7915 3.0782 IR Inten -- 0.0670 0.1415 0.2878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 -0.01 0.08 -0.05 0.10 0.02 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.09 0.28 0.05 -0.02 3 6 0.01 0.00 -0.09 0.00 0.01 0.08 -0.02 -0.11 0.03 4 6 -0.01 0.00 0.08 0.02 -0.03 -0.03 -0.19 0.30 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.01 6 6 0.00 0.00 -0.08 0.01 0.03 -0.04 -0.09 -0.35 -0.01 7 1 -0.02 0.01 0.46 -0.01 0.04 0.26 0.02 -0.40 0.09 8 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.01 0.01 -0.02 0.01 -0.03 0.08 -0.07 0.13 0.02 11 1 0.01 0.01 -0.06 -0.02 0.02 -0.08 0.09 -0.02 -0.06 12 1 0.01 0.00 0.00 -0.01 0.03 -0.17 0.00 0.01 -0.03 13 1 -0.01 -0.04 -0.46 0.01 -0.01 0.24 -0.06 0.42 0.08 14 1 -0.02 0.03 0.53 0.01 -0.01 -0.49 0.10 -0.15 -0.15 15 1 0.01 0.00 0.00 -0.05 0.01 0.55 0.27 0.07 0.19 16 1 0.00 -0.03 -0.50 0.01 -0.03 -0.51 0.08 0.19 -0.17 19 20 21 A A A Frequencies -- 1047.5238 1050.4815 1078.6132 Red. masses -- 1.1783 1.5967 1.8808 Frc consts -- 0.7618 1.0381 1.2892 IR Inten -- 11.7925 7.5454 0.4018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.05 -0.01 0.05 -0.15 0.00 2 6 0.02 -0.01 0.01 -0.06 0.02 0.00 0.15 0.04 0.01 3 6 0.01 0.03 -0.01 -0.03 -0.10 0.00 -0.03 0.13 0.00 4 6 -0.02 0.02 0.01 0.05 -0.05 0.01 -0.03 -0.05 0.00 5 6 -0.02 -0.02 0.00 0.06 0.05 -0.02 0.01 0.02 -0.01 6 6 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.07 -0.01 0.00 7 1 -0.01 0.00 -0.09 0.02 -0.01 -0.07 -0.41 0.11 -0.04 8 6 -0.02 -0.05 0.09 0.04 0.06 0.06 0.03 0.04 0.01 9 6 0.04 0.02 -0.01 -0.10 -0.05 -0.01 -0.03 -0.03 0.00 10 1 0.11 -0.25 0.28 -0.26 0.44 0.23 -0.11 0.22 0.05 11 1 -0.18 0.13 -0.36 0.42 -0.09 -0.23 0.20 -0.06 -0.06 12 1 -0.18 0.15 -0.75 0.39 0.06 -0.38 0.22 0.00 -0.05 13 1 -0.03 0.01 -0.09 0.14 0.01 -0.05 -0.22 -0.20 0.04 14 1 0.02 0.03 0.08 -0.06 -0.10 0.03 -0.45 0.28 -0.05 15 1 0.03 -0.04 -0.07 -0.09 0.12 -0.03 0.15 0.13 0.01 16 1 -0.02 -0.03 0.08 0.08 0.15 0.03 -0.19 -0.36 0.02 22 23 24 A A A Frequencies -- 1132.0836 1187.6360 1219.2736 Red. masses -- 1.4880 1.1058 1.1232 Frc consts -- 1.1236 0.9190 0.9838 IR Inten -- 3.4520 0.0944 0.0710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.01 -0.04 -0.03 0.00 -0.02 -0.03 0.00 2 6 0.03 -0.07 0.00 -0.01 0.07 0.00 -0.02 -0.01 0.00 3 6 0.02 0.05 0.00 0.04 -0.01 0.00 -0.04 0.02 0.00 4 6 -0.10 0.01 -0.01 0.00 -0.01 0.00 0.04 0.03 0.00 5 6 0.06 -0.03 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.09 0.05 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 7 1 0.43 -0.06 0.01 0.18 -0.08 0.01 0.50 -0.19 0.02 8 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.19 0.05 0.00 0.00 0.00 0.02 -0.06 -0.01 11 1 0.08 -0.01 -0.05 -0.01 0.01 -0.01 0.03 -0.01 0.01 12 1 0.09 0.00 -0.02 0.00 0.00 -0.01 0.05 0.01 -0.01 13 1 -0.42 -0.25 0.03 -0.09 -0.08 0.01 0.43 0.35 -0.02 14 1 0.16 0.01 -0.01 0.42 -0.15 0.02 -0.46 0.17 -0.02 15 1 0.11 -0.53 0.01 -0.12 0.67 -0.02 -0.01 -0.03 0.00 16 1 -0.34 -0.17 0.00 -0.40 -0.34 0.00 -0.28 -0.25 0.00 25 26 27 A A A Frequencies -- 1250.1232 1334.4969 1363.7649 Red. masses -- 2.2942 1.8628 2.7529 Frc consts -- 2.1124 1.9545 3.0166 IR Inten -- 1.6749 2.9874 0.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.00 -0.07 -0.05 0.00 -0.11 -0.10 0.00 2 6 0.00 -0.01 0.00 -0.01 0.04 0.00 -0.03 0.16 0.00 3 6 -0.07 -0.06 0.00 0.06 -0.06 0.00 0.14 -0.05 0.01 4 6 0.08 0.05 0.00 0.01 -0.02 0.00 -0.12 -0.10 0.00 5 6 0.28 -0.02 0.02 0.04 0.16 0.00 -0.02 0.17 0.00 6 6 0.03 0.03 0.00 0.04 -0.04 0.00 0.15 -0.05 0.01 7 1 -0.38 0.20 -0.02 0.20 -0.10 0.01 -0.13 0.05 0.00 8 6 -0.05 -0.09 -0.02 -0.06 -0.12 -0.02 -0.01 0.06 0.01 9 6 -0.03 0.02 0.00 0.01 0.10 0.02 0.03 -0.08 -0.02 10 1 -0.06 0.07 0.01 0.03 -0.01 -0.01 0.05 -0.11 -0.02 11 1 -0.16 0.04 0.03 -0.41 0.17 0.05 0.33 -0.14 -0.04 12 1 -0.58 0.01 0.05 0.51 -0.25 -0.06 -0.72 0.23 0.07 13 1 0.06 0.02 -0.01 -0.27 -0.25 0.00 0.07 0.07 0.00 14 1 -0.36 0.03 -0.02 -0.37 0.09 -0.02 -0.13 0.04 -0.01 15 1 -0.03 0.08 0.00 -0.01 0.07 0.00 0.04 -0.23 0.01 16 1 -0.37 -0.19 0.00 0.17 0.14 0.00 0.09 0.06 0.00 28 29 30 A A A Frequencies -- 1373.1088 1478.0944 1510.3784 Red. masses -- 1.3220 1.2993 2.1824 Frc consts -- 1.4686 1.6725 2.9333 IR Inten -- 1.2724 5.8119 5.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.03 0.00 0.15 0.02 0.01 2 6 0.01 -0.09 0.00 -0.01 0.01 0.00 -0.03 0.12 0.00 3 6 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.12 -0.04 0.00 4 6 0.07 0.05 0.00 0.04 0.01 0.00 0.11 -0.02 0.01 5 6 0.00 0.04 0.00 0.04 0.04 0.00 -0.04 0.15 0.00 6 6 -0.08 0.02 0.00 0.00 -0.03 0.00 -0.08 -0.07 0.00 7 1 0.44 -0.17 0.02 -0.05 -0.02 0.00 0.12 -0.17 0.01 8 6 0.00 0.03 0.01 -0.12 0.03 0.01 0.02 -0.02 0.00 9 6 0.02 -0.06 -0.01 0.00 0.03 0.01 0.04 -0.04 -0.01 10 1 0.00 0.01 0.00 0.23 -0.64 -0.15 -0.06 0.26 0.05 11 1 0.16 -0.08 -0.03 0.60 -0.08 -0.04 -0.28 0.02 0.02 12 1 -0.44 0.14 0.03 0.22 -0.05 -0.01 -0.22 0.04 0.01 13 1 -0.37 -0.32 0.02 -0.13 -0.13 0.01 -0.10 -0.22 0.00 14 1 -0.27 0.08 -0.02 0.02 -0.05 0.00 0.25 -0.19 0.02 15 1 -0.05 0.30 -0.01 0.01 -0.12 0.00 0.09 -0.56 0.02 16 1 0.22 0.17 0.00 -0.13 -0.10 0.00 -0.24 -0.32 0.00 31 32 33 A A A Frequencies -- 1561.1247 1676.9784 1705.1715 Red. masses -- 2.4210 5.6893 6.0300 Frc consts -- 3.4764 9.4269 10.3301 IR Inten -- 10.8114 2.3828 2.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.00 -0.01 -0.21 0.00 0.27 0.14 0.01 2 6 -0.11 -0.04 0.00 -0.07 0.36 -0.01 -0.14 -0.05 0.00 3 6 0.15 -0.08 0.01 0.13 -0.19 0.01 0.29 -0.01 0.01 4 6 0.03 0.12 0.00 0.05 0.19 0.00 -0.29 -0.15 -0.01 5 6 -0.16 -0.05 0.00 0.04 -0.29 0.01 0.21 0.06 0.01 6 6 0.10 -0.08 0.01 -0.16 0.16 -0.01 -0.31 0.02 -0.01 7 1 -0.45 0.11 -0.02 0.30 0.01 0.01 0.31 -0.21 0.02 8 6 0.03 0.03 0.01 0.07 -0.02 -0.01 -0.01 -0.03 -0.01 9 6 0.02 -0.03 -0.01 -0.08 0.05 0.01 -0.02 0.02 0.00 10 1 -0.01 0.11 0.03 -0.02 -0.13 -0.02 0.00 -0.06 -0.02 11 1 -0.07 -0.01 -0.01 0.20 0.02 -0.02 0.03 0.02 0.01 12 1 0.07 0.03 0.00 0.07 -0.03 -0.01 -0.04 -0.03 0.00 13 1 -0.38 -0.20 0.01 -0.29 -0.08 0.01 0.25 0.31 -0.01 14 1 -0.48 0.13 -0.03 -0.24 -0.09 -0.01 -0.25 0.20 -0.02 15 1 -0.15 0.04 -0.01 0.07 -0.46 0.01 -0.17 0.00 -0.01 16 1 -0.36 -0.22 -0.01 0.22 -0.05 0.01 -0.20 -0.26 0.00 34 35 36 A A A Frequencies -- 1751.6973 3188.1494 3198.2855 Red. masses -- 4.6734 1.0754 1.0767 Frc consts -- 8.4489 6.4401 6.4889 IR Inten -- 5.9710 11.4891 0.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.10 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 -0.05 -0.02 0.00 -0.03 -0.09 0.00 0.07 0.19 0.00 8 6 0.36 -0.22 -0.05 -0.02 -0.07 -0.01 0.00 0.04 0.01 9 6 -0.28 0.23 0.05 0.03 -0.02 0.00 0.04 -0.05 -0.01 10 1 -0.12 -0.42 -0.08 -0.37 -0.12 -0.02 -0.46 -0.15 -0.02 11 1 0.51 0.15 0.00 0.06 0.32 0.07 0.12 0.64 0.14 12 1 -0.42 -0.08 -0.03 0.19 0.81 0.15 -0.10 -0.44 -0.08 13 1 -0.03 -0.08 0.02 0.02 -0.03 0.00 0.12 -0.15 0.01 14 1 0.04 0.00 0.00 0.00 0.01 0.00 0.03 0.10 0.00 15 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 16 1 -0.04 -0.02 0.00 -0.01 0.02 0.00 0.06 -0.08 0.00 37 38 39 A A A Frequencies -- 3201.4074 3209.3789 3217.8509 Red. masses -- 1.0870 1.0866 1.0905 Frc consts -- 6.5641 6.5942 6.6527 IR Inten -- 8.2017 0.5574 9.7454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 2 6 0.02 0.00 0.00 0.04 0.01 0.00 0.04 0.01 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.05 0.00 0.01 0.03 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 0.00 0.01 0.03 0.00 0.01 0.03 0.00 7 1 0.27 0.75 -0.01 -0.13 -0.36 0.00 -0.11 -0.29 0.00 8 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 1 0.09 0.03 0.00 0.10 0.03 0.00 -0.09 -0.03 0.00 11 1 -0.03 -0.15 -0.03 -0.02 -0.09 -0.02 0.02 0.07 0.01 12 1 0.05 0.19 0.04 0.00 0.01 0.00 -0.02 -0.06 -0.01 13 1 0.02 -0.02 0.00 0.26 -0.31 0.03 -0.35 0.42 -0.04 14 1 0.05 0.14 0.00 0.21 0.59 -0.01 -0.10 -0.29 0.01 15 1 -0.23 -0.04 -0.01 -0.50 -0.09 -0.02 -0.48 -0.08 -0.02 16 1 0.29 -0.35 0.02 0.08 -0.09 0.01 0.31 -0.37 0.02 40 41 42 A A A Frequencies -- 3225.8421 3234.1415 3279.9581 Red. masses -- 1.0948 1.0990 1.1163 Frc consts -- 6.7122 6.7727 7.0757 IR Inten -- 24.1044 9.4513 10.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.00 0.02 0.05 0.00 0.00 0.00 0.00 4 6 -0.03 0.04 0.00 -0.02 0.02 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 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.08 -0.20 0.00 0.05 0.13 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.01 10 1 0.08 0.02 0.00 0.04 0.01 0.00 0.72 0.22 0.03 11 1 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.10 0.61 0.13 12 1 0.00 0.02 0.00 0.01 0.02 0.00 0.02 0.09 0.02 13 1 0.37 -0.45 0.04 0.24 -0.28 0.02 -0.04 0.04 0.00 14 1 -0.14 -0.38 0.01 -0.19 -0.53 0.01 0.00 0.01 0.00 15 1 0.29 0.06 0.01 -0.57 -0.10 -0.02 0.00 0.00 0.00 16 1 0.38 -0.45 0.02 -0.26 0.32 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 348.397377 1163.820977 1507.567004 X 0.999991 -0.004213 -0.000249 Y 0.004213 0.999984 0.003783 Z 0.000233 -0.003784 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24861 0.07442 0.05745 Rotational constants (GHZ): 5.18012 1.55070 1.19712 Zero-point vibrational energy 354529.3 (Joules/Mol) 84.73454 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.85 300.10 354.88 596.32 629.81 (Kelvin) 665.61 803.12 907.33 954.50 1034.66 1145.57 1162.09 1253.27 1359.42 1377.33 1425.88 1462.79 1466.88 1507.15 1511.41 1551.88 1628.81 1708.74 1754.26 1798.65 1920.04 1962.15 1975.59 2126.65 2173.09 2246.11 2412.79 2453.36 2520.30 4587.03 4601.61 4606.11 4617.57 4629.76 4641.26 4653.20 4719.12 Zero-point correction= 0.135033 (Hartree/Particle) Thermal correction to Energy= 0.141737 Thermal correction to Enthalpy= 0.142681 Thermal correction to Gibbs Free Energy= 0.103741 Sum of electronic and zero-point Energies= -309.364652 Sum of electronic and thermal Energies= -309.357949 Sum of electronic and thermal Enthalpies= -309.357004 Sum of electronic and thermal Free Energies= -309.395944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.941 25.758 81.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.905 Vibrational 87.164 19.796 14.214 Vibration 1 0.596 1.977 4.766 Vibration 2 0.642 1.828 2.056 Vibration 3 0.661 1.768 1.754 Vibration 4 0.778 1.439 0.911 Vibration 5 0.798 1.388 0.834 Vibration 6 0.820 1.333 0.759 Vibration 7 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.191640D-47 -47.717514 -109.873636 Total V=0 0.247323D+15 14.393264 33.141714 Vib (Bot) 0.164106D-60 -60.784876 -139.962350 Vib (Bot) 1 0.402692D+01 0.604973 1.393001 Vib (Bot) 2 0.952764D+00 -0.021015 -0.048388 Vib (Bot) 3 0.792519D+00 -0.100990 -0.232539 Vib (Bot) 4 0.425443D+00 -0.371159 -0.854625 Vib (Bot) 5 0.395630D+00 -0.402711 -0.927275 Vib (Bot) 6 0.366865D+00 -0.435494 -1.002762 Vib (Bot) 7 0.278928D+00 -0.554509 -1.276803 Vib (V=0) 0.211788D+02 1.325901 3.053000 Vib (V=0) 1 0.455784D+01 0.658759 1.516848 Vib (V=0) 2 0.157599D+01 0.197554 0.454885 Vib (V=0) 3 0.143706D+01 0.157476 0.362601 Vib (V=0) 4 0.115651D+01 0.063148 0.145404 Vib (V=0) 5 0.113759D+01 0.055986 0.128914 Vib (V=0) 6 0.112015D+01 0.049277 0.113465 Vib (V=0) 7 0.107254D+01 0.030413 0.070028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.279876D+06 5.446965 12.542101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022365 -0.000014379 -0.000020711 2 6 0.000012658 0.000005493 0.000031152 3 6 -0.000034398 0.000004928 -0.000003261 4 6 0.000021635 0.000003050 -0.000033189 5 6 0.000036523 0.000024583 -0.000015001 6 6 -0.000044806 -0.000006971 0.000022961 7 1 0.000006381 -0.000010264 -0.000004914 8 6 -0.000031546 -0.000037796 0.000033246 9 6 0.000016887 -0.000017008 0.000015290 10 1 -0.000013243 0.000006949 -0.000013019 11 1 0.000005623 0.000026948 -0.000025676 12 1 -0.000001824 0.000021923 -0.000004274 13 1 -0.000013416 -0.000002346 0.000013110 14 1 0.000012009 0.000005839 0.000000914 15 1 0.000003091 -0.000004241 0.000002079 16 1 0.000002064 -0.000006708 0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044806 RMS 0.000018973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052186 RMS 0.000013264 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 --- 0.00106 0.01690 0.01762 0.01848 0.02265 Eigenvalues --- 0.02405 0.02438 0.02555 0.02701 0.02769 Eigenvalues --- 0.02872 0.03102 0.04088 0.10763 0.10984 Eigenvalues --- 0.11125 0.11721 0.11976 0.12377 0.12927 Eigenvalues --- 0.13848 0.17571 0.19044 0.19331 0.20057 Eigenvalues --- 0.23761 0.29574 0.35035 0.36074 0.36272 Eigenvalues --- 0.36537 0.36552 0.36679 0.36764 0.37214 Eigenvalues --- 0.38097 0.43692 0.44881 0.49272 0.49690 Eigenvalues --- 0.53741 0.65404 Angle between quadratic step and forces= 63.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040402 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 0.00001 0.00000 0.00006 0.00006 2.62924 R2 2.62948 -0.00003 0.00000 -0.00009 -0.00009 2.62939 R3 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R4 2.63520 -0.00002 0.00000 -0.00007 -0.00007 2.63513 R5 2.05148 0.00000 0.00000 -0.00001 -0.00001 2.05147 R6 2.62435 0.00002 0.00000 0.00007 0.00007 2.62442 R7 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 R8 2.64755 -0.00001 0.00000 -0.00006 -0.00006 2.64749 R9 2.05232 -0.00001 0.00000 -0.00001 -0.00001 2.05231 R10 2.64377 0.00001 0.00000 0.00006 0.00006 2.64383 R11 2.78704 -0.00003 0.00000 -0.00014 -0.00014 2.78690 R12 2.05468 0.00001 0.00000 0.00002 0.00002 2.05470 R13 2.51953 0.00001 0.00000 0.00002 0.00002 2.51955 R14 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R15 2.04957 0.00000 0.00000 -0.00001 -0.00001 2.04956 R16 2.05252 -0.00001 0.00000 -0.00003 -0.00003 2.05249 A1 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A2 2.09748 0.00000 0.00000 0.00003 0.00003 2.09751 A3 2.09121 0.00000 0.00000 -0.00003 -0.00003 2.09118 A4 2.08653 -0.00001 0.00000 -0.00004 -0.00004 2.08648 A5 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A6 2.09758 0.00000 0.00000 0.00004 0.00004 2.09763 A7 2.09999 0.00001 0.00000 0.00004 0.00004 2.10002 A8 2.09419 0.00001 0.00000 0.00007 0.00007 2.09427 A9 2.08898 -0.00001 0.00000 -0.00011 -0.00011 2.08886 A10 2.10743 0.00000 0.00000 0.00001 0.00001 2.10744 A11 2.08661 -0.00002 0.00000 -0.00016 -0.00016 2.08645 A12 2.08903 0.00002 0.00000 0.00015 0.00015 2.08918 A13 2.06496 -0.00001 0.00000 -0.00006 -0.00006 2.06490 A14 2.13908 0.00003 0.00000 0.00010 0.00010 2.13918 A15 2.07915 -0.00002 0.00000 -0.00005 -0.00005 2.07910 A16 2.11286 0.00001 0.00000 0.00006 0.00006 2.11291 A17 2.09159 0.00000 0.00000 0.00005 0.00005 2.09164 A18 2.07872 -0.00001 0.00000 -0.00011 -0.00011 2.07861 A19 2.20618 0.00005 0.00000 0.00026 0.00026 2.20643 A20 2.00585 -0.00002 0.00000 -0.00007 -0.00007 2.00578 A21 2.07104 -0.00003 0.00000 -0.00020 -0.00020 2.07085 A22 2.11218 -0.00002 0.00000 -0.00021 -0.00021 2.11197 A23 2.13606 0.00003 0.00000 0.00019 0.00019 2.13625 A24 2.03489 0.00000 0.00000 0.00002 0.00002 2.03491 D1 -0.00381 0.00000 0.00000 -0.00009 -0.00009 -0.00390 D2 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D3 3.13592 0.00000 0.00000 -0.00004 -0.00004 3.13588 D4 0.00174 0.00000 0.00000 0.00007 0.00007 0.00181 D5 -0.00646 0.00000 0.00000 0.00007 0.00007 -0.00639 D6 -3.14072 0.00000 0.00000 -0.00004 -0.00004 -3.14076 D7 3.13699 0.00000 0.00000 0.00002 0.00002 3.13701 D8 0.00273 0.00000 0.00000 -0.00009 -0.00009 0.00264 D9 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D10 -3.12892 0.00000 0.00000 0.00008 0.00008 -3.12884 D11 3.13853 0.00000 0.00000 -0.00009 -0.00009 3.13844 D12 0.00526 0.00000 0.00000 -0.00002 -0.00002 0.00524 D13 0.00536 0.00000 0.00000 0.00009 0.00009 0.00545 D14 -3.11969 0.00001 0.00000 0.00016 0.00016 -3.11953 D15 3.13865 0.00000 0.00000 0.00002 0.00002 3.13867 D16 0.01361 0.00000 0.00000 0.00009 0.00009 0.01369 D17 -0.01524 0.00000 0.00000 -0.00011 -0.00011 -0.01535 D18 3.12855 0.00000 0.00000 0.00011 0.00011 3.12867 D19 3.10978 -0.00001 0.00000 -0.00018 -0.00018 3.10960 D20 -0.02961 0.00000 0.00000 0.00005 0.00005 -0.02956 D21 0.01582 0.00000 0.00000 0.00003 0.00003 0.01585 D22 -3.13305 0.00000 0.00000 0.00014 0.00014 -3.13291 D23 -3.12789 0.00000 0.00000 -0.00019 -0.00019 -3.12808 D24 0.00642 0.00000 0.00000 -0.00008 -0.00008 0.00634 D25 -0.24053 -0.00001 0.00000 0.00041 0.00041 -0.24012 D26 2.91790 0.00000 0.00000 0.00087 0.00087 2.91877 D27 2.90328 -0.00001 0.00000 0.00064 0.00064 2.90392 D28 -0.22147 0.00001 0.00000 0.00110 0.00110 -0.22038 D29 3.14130 0.00001 0.00000 0.00032 0.00032 -3.14156 D30 -0.01171 -0.00001 0.00000 -0.00020 -0.00020 -0.01191 D31 -0.01769 0.00000 0.00000 -0.00015 -0.00015 -0.01784 D32 3.11248 -0.00003 0.00000 -0.00067 -0.00067 3.11181 Item Value Threshold Converged? 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 9 minutes 53.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:57:41 2018.