Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023286/Gau-2770.inp" -scrdir="/home/scan-user-1/run/10023286/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2771. 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: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3101536.cx1b/rwf ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.84397 -0.7256 0.11131 C -0.68083 -1.41313 0.18206 C 0.62249 0.74955 0.00001 C -0.68083 1.41313 -0.18205 C -1.84397 0.7256 -0.11128 H -2.79414 -1.25289 0.20238 H -0.68113 -2.50041 0.31351 H -0.68113 2.50041 -0.3135 H -2.79414 1.25289 -0.20235 C 1.74435 1.50548 0.22261 H 1.67937 2.58962 0.1721 H 2.74372 1.08374 0.49558 C 1.74435 -1.50548 -0.22263 H 2.74372 -1.08374 -0.49563 H 1.67936 -2.58962 -0.17211 C 0.62249 -0.74955 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 estimate D2E/DX2 ! ! R2 R(1,5) 1.4682 estimate D2E/DX2 ! ! R3 R(1,6) 1.0905 estimate D2E/DX2 ! ! R4 R(2,7) 1.0952 estimate D2E/DX2 ! ! R5 R(2,16) 1.4738 estimate D2E/DX2 ! ! R6 R(3,4) 1.4738 estimate D2E/DX2 ! ! R7 R(3,10) 1.371 estimate D2E/DX2 ! ! R8 R(3,16) 1.4991 estimate D2E/DX2 ! ! R9 R(4,5) 1.353 estimate D2E/DX2 ! ! R10 R(4,8) 1.0952 estimate D2E/DX2 ! ! R11 R(5,9) 1.0905 estimate D2E/DX2 ! ! R12 R(10,11) 1.0873 estimate D2E/DX2 ! ! R13 R(10,12) 1.1185 estimate D2E/DX2 ! ! R14 R(13,14) 1.1185 estimate D2E/DX2 ! ! R15 R(13,15) 1.0873 estimate D2E/DX2 ! ! R16 R(13,16) 1.371 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.6777 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9323 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.3811 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.6989 estimate D2E/DX2 ! ! A5 A(1,2,16) 121.6662 estimate D2E/DX2 ! ! A6 A(7,2,16) 117.5201 estimate D2E/DX2 ! ! A7 A(4,3,10) 119.6982 estimate D2E/DX2 ! ! A8 A(4,3,16) 116.7593 estimate D2E/DX2 ! ! A9 A(10,3,16) 123.4625 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6663 estimate D2E/DX2 ! ! A11 A(3,4,8) 117.5199 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.6989 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.6778 estimate D2E/DX2 ! ! A14 A(1,5,9) 119.3808 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.9325 estimate D2E/DX2 ! ! A16 A(3,10,11) 119.5613 estimate D2E/DX2 ! ! A17 A(3,10,12) 124.253 estimate D2E/DX2 ! ! A18 A(11,10,12) 116.1485 estimate D2E/DX2 ! ! A19 A(14,13,15) 116.1486 estimate D2E/DX2 ! ! A20 A(14,13,16) 124.253 estimate D2E/DX2 ! ! A21 A(15,13,16) 119.5611 estimate D2E/DX2 ! ! A22 A(2,16,3) 116.7594 estimate D2E/DX2 ! ! A23 A(2,16,13) 119.6982 estimate D2E/DX2 ! ! A24 A(3,16,13) 123.4625 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -177.8755 estimate D2E/DX2 ! ! D2 D(5,1,2,16) -1.8692 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 1.0365 estimate D2E/DX2 ! ! D4 D(6,1,2,16) 177.0428 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -3.3783 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 177.7037 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 177.7038 estimate D2E/DX2 ! ! D8 D(6,1,5,9) -1.2142 estimate D2E/DX2 ! ! D9 D(1,2,16,3) 11.5741 estimate D2E/DX2 ! ! D10 D(1,2,16,13) -165.2875 estimate D2E/DX2 ! ! D11 D(7,2,16,3) -172.2979 estimate D2E/DX2 ! ! D12 D(7,2,16,13) 10.8405 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -165.2875 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 10.8411 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 11.5735 estimate D2E/DX2 ! ! D16 D(16,3,4,8) -172.2979 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -5.5974 estimate D2E/DX2 ! ! D18 D(4,3,10,12) 172.0934 estimate D2E/DX2 ! ! D19 D(16,3,10,11) 177.7625 estimate D2E/DX2 ! ! D20 D(16,3,10,12) -4.5467 estimate D2E/DX2 ! ! D21 D(4,3,16,2) -15.9071 estimate D2E/DX2 ! ! D22 D(4,3,16,13) 160.825 estimate D2E/DX2 ! ! D23 D(10,3,16,2) 160.8244 estimate D2E/DX2 ! ! D24 D(10,3,16,13) -22.4435 estimate D2E/DX2 ! ! D25 D(3,4,5,1) -1.8686 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 177.0435 estimate D2E/DX2 ! ! D27 D(8,4,5,1) -177.8755 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 1.0365 estimate D2E/DX2 ! ! D29 D(14,13,16,2) 172.0933 estimate D2E/DX2 ! ! D30 D(14,13,16,3) -4.5474 estimate D2E/DX2 ! ! D31 D(15,13,16,2) -5.5979 estimate D2E/DX2 ! ! D32 D(15,13,16,3) 177.7614 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 -1.843973 -0.725598 0.111310 2 6 0 -0.680833 -1.413130 0.182060 3 6 0 0.622489 0.749548 0.000014 4 6 0 -0.680833 1.413130 -0.182046 5 6 0 -1.843972 0.725600 -0.111284 6 1 0 -2.794137 -1.252893 0.202380 7 1 0 -0.681128 -2.500414 0.313509 8 1 0 -0.681128 2.500414 -0.313495 9 1 0 -2.794138 1.252893 -0.202345 10 6 0 1.744348 1.505480 0.222606 11 1 0 1.679365 2.589616 0.172101 12 1 0 2.743723 1.083742 0.495583 13 6 0 1.744346 -1.505482 -0.222632 14 1 0 2.743721 -1.083744 -0.495632 15 1 0 1.679363 -2.589617 -0.172108 16 6 0 0.622488 -0.749547 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352997 0.000000 3 C 2.876087 2.531593 0.000000 4 C 2.452164 2.849617 1.473817 0.000000 5 C 1.468170 2.452164 2.469087 1.352996 0.000000 6 H 1.090479 2.119468 3.965357 3.423670 2.217123 7 H 2.131447 1.095201 3.515672 3.944794 3.455405 8 H 3.455405 3.944794 2.205275 1.095201 2.131446 9 H 2.217120 3.423668 3.459428 2.119468 1.090479 10 C 4.226836 3.794922 1.370966 2.460442 3.687240 11 H 4.838207 4.646785 2.128955 2.660841 3.996094 12 H 4.946547 4.249735 2.203839 3.506460 4.641497 13 C 3.687244 2.460447 2.528497 3.794922 4.226837 14 H 4.641507 3.506470 2.847148 4.249740 4.946552 15 H 3.996097 2.660842 3.506655 4.646785 4.838208 16 C 2.469089 1.473820 1.499095 2.531590 2.876084 6 7 8 9 10 6 H 0.000000 7 H 2.456311 0.000000 8 H 4.338000 5.039982 0.000000 9 H 2.538260 4.337998 2.456313 0.000000 10 C 5.311015 4.683843 2.675861 4.565330 0.000000 11 H 5.897289 5.612515 2.411574 4.683937 1.087255 12 H 6.017784 4.960739 3.793570 5.584230 1.118539 13 C 4.565333 2.675866 4.683843 5.311015 3.043703 14 H 5.584237 3.793581 4.960741 6.017788 2.866826 15 H 4.683938 2.411576 5.612515 5.897288 4.114589 16 C 3.459430 2.205279 3.515668 3.965354 2.528494 11 12 13 14 15 11 H 0.000000 12 H 1.872206 0.000000 13 C 4.114592 2.866822 0.000000 14 H 3.882305 2.383381 1.118545 0.000000 15 H 5.190658 3.882298 1.087255 1.872212 0.000000 16 C 3.506655 2.847142 1.370969 2.203847 2.128956 16 16 C 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 -1.843974 0.725769 -0.110184 2 6 0 -0.680834 1.413408 -0.179889 3 6 0 0.622489 -0.749547 -0.001168 4 6 0 -0.680832 -1.413407 0.179885 5 6 0 -1.843971 -0.725769 0.110185 6 1 0 -2.794138 1.253203 -0.200439 7 1 0 -0.681129 2.500892 -0.309671 8 1 0 -0.681127 -2.500891 0.309667 9 1 0 -2.794137 -1.253200 0.200445 10 6 0 1.744346 -1.505138 -0.224926 11 1 0 1.679363 -2.589350 -0.176082 12 1 0 2.743719 -1.082982 -0.497264 13 6 0 1.744348 1.505138 0.224926 14 1 0 2.743725 1.082982 0.497272 15 1 0 1.679365 2.589350 0.176064 16 6 0 0.622488 0.749546 0.001172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0965032 2.3433000 1.3561958 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 321.6733136303 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. NBasis= 136 RedAO= T EigKep= 5.90D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.602925267 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0111 ********************************************************************** 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 -- -10.20671 -10.20644 -10.19304 -10.19282 -10.19214 Alpha occ. eigenvalues -- -10.19205 -10.19003 -10.19003 -0.84862 -0.77115 Alpha occ. eigenvalues -- -0.76392 -0.69360 -0.63814 -0.58514 -0.55874 Alpha occ. eigenvalues -- -0.49517 -0.47280 -0.46324 -0.42129 -0.41253 Alpha occ. eigenvalues -- -0.40377 -0.38250 -0.36630 -0.34659 -0.33008 Alpha occ. eigenvalues -- -0.27917 -0.27570 -0.19077 Alpha virt. eigenvalues -- -0.06595 0.02546 0.04055 0.09961 0.11195 Alpha virt. eigenvalues -- 0.12136 0.15325 0.16080 0.16467 0.18144 Alpha virt. eigenvalues -- 0.18515 0.20046 0.23713 0.29262 0.32487 Alpha virt. eigenvalues -- 0.32534 0.34936 0.39365 0.47664 0.48450 Alpha virt. eigenvalues -- 0.50206 0.51331 0.51618 0.56561 0.56596 Alpha virt. eigenvalues -- 0.57136 0.58189 0.60343 0.62656 0.63086 Alpha virt. eigenvalues -- 0.64104 0.65876 0.66355 0.67373 0.68614 Alpha virt. eigenvalues -- 0.70712 0.80541 0.81740 0.82311 0.83147 Alpha virt. eigenvalues -- 0.84623 0.85191 0.90259 0.92943 0.93191 Alpha virt. eigenvalues -- 0.94166 0.96177 0.96558 1.03157 1.04912 Alpha virt. eigenvalues -- 1.08640 1.09747 1.13094 1.17876 1.17968 Alpha virt. eigenvalues -- 1.28503 1.29285 1.31418 1.36935 1.38353 Alpha virt. eigenvalues -- 1.47180 1.48842 1.50907 1.51226 1.56323 Alpha virt. eigenvalues -- 1.66056 1.70359 1.71533 1.72440 1.79415 Alpha virt. eigenvalues -- 1.84290 1.88489 1.90741 1.95279 1.95439 Alpha virt. eigenvalues -- 1.97649 2.05403 2.06526 2.12219 2.15586 Alpha virt. eigenvalues -- 2.17783 2.19088 2.26381 2.27579 2.31064 Alpha virt. eigenvalues -- 2.34008 2.36488 2.37058 2.46352 2.55270 Alpha virt. eigenvalues -- 2.58876 2.60384 2.66369 2.68017 2.77466 Alpha virt. eigenvalues -- 2.80279 2.82104 2.90401 3.13443 3.32390 Alpha virt. eigenvalues -- 4.04940 4.09198 4.11629 4.15582 4.17753 Alpha virt. eigenvalues -- 4.36605 4.40358 4.67529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903985 0.587503 -0.029637 -0.027074 0.437630 0.356550 2 C 0.587503 5.014841 -0.018359 -0.051109 -0.027074 -0.037884 3 C -0.029637 -0.018359 4.649382 0.405425 -0.020215 0.000617 4 C -0.027074 -0.051109 0.405425 5.014842 0.587503 0.004261 5 C 0.437630 -0.027074 -0.020215 0.587503 4.903984 -0.041130 6 H 0.356550 -0.037884 0.000617 0.004261 -0.041130 0.592043 7 H -0.042267 0.354337 0.004099 0.000295 0.004384 -0.006272 8 H 0.004384 0.000295 -0.040392 0.354337 -0.042267 -0.000166 9 H -0.041130 0.004261 0.003690 -0.037883 0.356550 -0.003992 10 C -0.000257 0.009325 0.582699 -0.071198 0.006575 0.000006 11 H 0.000018 -0.000183 -0.023382 -0.007532 0.000158 0.000000 12 H 0.000009 -0.000037 -0.015973 0.004345 -0.000209 0.000000 13 C 0.006575 -0.071197 -0.060525 0.009325 -0.000257 -0.000202 14 H -0.000209 0.004345 -0.007431 -0.000037 0.000009 0.000002 15 H 0.000158 -0.007532 0.004337 -0.000183 0.000018 -0.000016 16 C -0.020215 0.405425 0.397981 -0.018359 -0.029637 0.003690 7 8 9 10 11 12 1 C -0.042267 0.004384 -0.041130 -0.000257 0.000018 0.000009 2 C 0.354337 0.000295 0.004261 0.009325 -0.000183 -0.000037 3 C 0.004099 -0.040392 0.003690 0.582699 -0.023382 -0.015973 4 C 0.000295 0.354337 -0.037883 -0.071198 -0.007532 0.004345 5 C 0.004384 -0.042267 0.356550 0.006575 0.000158 -0.000209 6 H -0.006272 -0.000166 -0.003992 0.000006 0.000000 0.000000 7 H 0.596449 0.000016 -0.000166 -0.000116 0.000002 -0.000007 8 H 0.000016 0.596449 -0.006272 -0.008519 0.007072 -0.000006 9 H -0.000166 -0.006272 0.592044 -0.000202 -0.000016 0.000002 10 C -0.000116 -0.008519 -0.000202 5.284538 0.352089 0.346974 11 H 0.000002 0.007072 -0.000016 0.352089 0.561134 -0.038912 12 H -0.000007 -0.000006 0.000002 0.346974 -0.038912 0.554358 13 C -0.008519 -0.000116 0.000006 -0.025945 0.000147 0.005642 14 H -0.000006 -0.000007 0.000000 0.005642 -0.000104 0.003567 15 H 0.007072 0.000002 0.000000 0.000147 0.000003 -0.000104 16 C -0.040392 0.004099 0.000617 -0.060525 0.004337 -0.007431 13 14 15 16 1 C 0.006575 -0.000209 0.000158 -0.020215 2 C -0.071197 0.004345 -0.007532 0.405425 3 C -0.060525 -0.007431 0.004337 0.397981 4 C 0.009325 -0.000037 -0.000183 -0.018359 5 C -0.000257 0.000009 0.000018 -0.029637 6 H -0.000202 0.000002 -0.000016 0.003690 7 H -0.008519 -0.000006 0.007072 -0.040392 8 H -0.000116 -0.000007 0.000002 0.004099 9 H 0.000006 0.000000 0.000000 0.000617 10 C -0.025945 0.005642 0.000147 -0.060525 11 H 0.000147 -0.000104 0.000003 0.004337 12 H 0.005642 0.003567 -0.000104 -0.007431 13 C 5.284539 0.346974 0.352089 0.582697 14 H 0.346974 0.554359 -0.038911 -0.015973 15 H 0.352089 -0.038911 0.561134 -0.023382 16 C 0.582697 -0.015973 -0.023382 4.649387 Mulliken charges: 1 1 C -0.136023 2 C -0.166957 3 C 0.167682 4 C -0.166957 5 C -0.136023 6 H 0.132492 7 H 0.131090 8 H 0.131090 9 H 0.132492 10 C -0.421234 11 H 0.145169 12 H 0.147781 13 C -0.421234 14 H 0.147781 15 H 0.145169 16 C 0.167680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003531 2 C -0.035866 3 C 0.167682 4 C -0.035867 5 C -0.003531 10 C -0.128283 13 C -0.128283 16 C 0.167680 Electronic spatial extent (au): = 895.3686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1593 Y= 0.0000 Z= 0.0000 Tot= 0.1593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3137 YY= -42.4339 ZZ= -51.5013 XY= 0.0000 XZ= 0.0000 YZ= -0.5809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1026 YY= 2.9824 ZZ= -6.0850 XY= 0.0000 XZ= 0.0000 YZ= -0.5809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0395 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6903 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0566 YZZ= 0.0000 YYZ= -0.0001 XYZ= 1.9884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.0313 YYYY= -467.8789 ZZZZ= -64.3806 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= -4.9460 ZZZX= 0.0000 ZZZY= -0.7325 XXYY= -187.0165 XXZZ= -130.3564 YYZZ= -105.1999 XXYZ= 1.2125 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 3.216733136303D+02 E-N=-1.359329120334D+03 KE= 3.062161892623D+02 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 -0.000344431 0.007274936 -0.000527108 2 6 0.005901079 -0.000282330 -0.001037997 3 6 0.010305077 0.006784205 0.001902951 4 6 0.005900606 0.000283985 0.001036714 5 6 -0.000346379 -0.007275967 0.000527189 6 1 0.001745076 0.002409198 -0.000235993 7 1 0.000312632 0.005284975 -0.000821037 8 1 0.000312405 -0.005284908 0.000821075 9 1 0.001745289 -0.002408740 0.000236179 10 6 0.001281885 -0.014172435 0.001813820 11 1 0.000851960 -0.000406586 0.000320649 12 1 -0.020051561 0.005317371 -0.006339724 13 6 0.001281918 0.014174989 -0.001814119 14 1 -0.020054285 -0.005318635 0.006340989 15 1 0.000852217 0.000406518 -0.000321182 16 6 0.010306511 -0.006786578 -0.001902406 ------------------------------------------------------------------- Cartesian Forces: Max 0.020054285 RMS 0.006325237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021470696 RMS 0.005568006 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 --- 0.00983 0.01365 0.01481 0.01694 0.01729 Eigenvalues --- 0.01947 0.01952 0.02101 0.02329 0.02473 Eigenvalues --- 0.02473 0.02477 0.02478 0.15964 0.15965 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22184 0.24104 0.24941 Eigenvalues --- 0.24968 0.31698 0.31712 0.31712 0.33967 Eigenvalues --- 0.34218 0.34218 0.34688 0.34757 0.34757 Eigenvalues --- 0.35132 0.35132 0.35602 0.50791 0.50791 Eigenvalues --- 0.51884 0.53517 RFO step: Lambda=-6.26553767D-03 EMin= 9.82687381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03776697 RMS(Int)= 0.00059873 Iteration 2 RMS(Cart)= 0.00078439 RMS(Int)= 0.00002842 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55679 -0.00177 0.00000 -0.00334 -0.00333 2.55346 R2 2.77444 -0.01082 0.00000 -0.02994 -0.02993 2.74451 R3 2.06071 -0.00271 0.00000 -0.00765 -0.00765 2.05306 R4 2.06963 -0.00535 0.00000 -0.01534 -0.01534 2.05429 R5 2.78512 -0.00866 0.00000 -0.02394 -0.02395 2.76116 R6 2.78511 -0.00866 0.00000 -0.02394 -0.02395 2.76116 R7 2.59075 -0.02045 0.00000 -0.03978 -0.03978 2.55098 R8 2.83288 -0.00644 0.00000 -0.01906 -0.01907 2.81381 R9 2.55679 -0.00177 0.00000 -0.00334 -0.00333 2.55346 R10 2.06963 -0.00535 0.00000 -0.01534 -0.01534 2.05429 R11 2.06071 -0.00271 0.00000 -0.00765 -0.00765 2.05306 R12 2.05462 -0.00047 0.00000 -0.00132 -0.00132 2.05330 R13 2.11373 -0.02147 0.00000 -0.06638 -0.06638 2.04735 R14 2.11374 -0.02147 0.00000 -0.06639 -0.06639 2.04735 R15 2.05461 -0.00047 0.00000 -0.00132 -0.00132 2.05330 R16 2.59076 -0.02045 0.00000 -0.03978 -0.03978 2.55097 A1 2.10622 -0.00007 0.00000 -0.00025 -0.00027 2.10595 A2 2.09321 0.00132 0.00000 0.00789 0.00790 2.10111 A3 2.08359 -0.00126 0.00000 -0.00764 -0.00763 2.07596 A4 2.10659 0.00045 0.00000 0.00230 0.00231 2.10890 A5 2.12348 -0.00021 0.00000 0.00010 0.00005 2.12352 A6 2.05111 -0.00023 0.00000 -0.00180 -0.00180 2.04931 A7 2.08913 0.00078 0.00000 0.00237 0.00240 2.09152 A8 2.03783 0.00033 0.00000 0.00296 0.00289 2.04072 A9 2.15483 -0.00110 0.00000 -0.00501 -0.00499 2.14984 A10 2.12348 -0.00021 0.00000 0.00010 0.00005 2.12353 A11 2.05111 -0.00022 0.00000 -0.00180 -0.00180 2.04931 A12 2.10659 0.00045 0.00000 0.00230 0.00231 2.10890 A13 2.10622 -0.00007 0.00000 -0.00026 -0.00027 2.10595 A14 2.08359 -0.00126 0.00000 -0.00764 -0.00763 2.07596 A15 2.09322 0.00132 0.00000 0.00789 0.00789 2.10111 A16 2.08674 0.00327 0.00000 0.01985 0.01978 2.10651 A17 2.16862 -0.00472 0.00000 -0.02817 -0.02825 2.14038 A18 2.02717 0.00148 0.00000 0.00910 0.00902 2.03619 A19 2.02718 0.00148 0.00000 0.00910 0.00902 2.03620 A20 2.16862 -0.00472 0.00000 -0.02817 -0.02825 2.14037 A21 2.08674 0.00327 0.00000 0.01986 0.01978 2.10651 A22 2.03784 0.00033 0.00000 0.00296 0.00289 2.04072 A23 2.08913 0.00078 0.00000 0.00237 0.00240 2.09152 A24 2.15483 -0.00110 0.00000 -0.00501 -0.00498 2.14984 D1 -3.10451 -0.00001 0.00000 -0.00184 -0.00185 -3.10636 D2 -0.03262 0.00020 0.00000 0.00850 0.00850 -0.02412 D3 0.01809 -0.00005 0.00000 -0.00232 -0.00233 0.01576 D4 3.08998 0.00016 0.00000 0.00803 0.00802 3.09800 D5 -0.05896 -0.00009 0.00000 -0.00204 -0.00205 -0.06101 D6 3.10152 -0.00008 0.00000 -0.00174 -0.00174 3.09977 D7 3.10152 -0.00008 0.00000 -0.00174 -0.00174 3.09977 D8 -0.02119 -0.00006 0.00000 -0.00143 -0.00144 -0.02263 D9 0.20201 -0.00039 0.00000 -0.02014 -0.02013 0.18188 D10 -2.88481 -0.00045 0.00000 -0.02623 -0.02623 -2.91104 D11 -3.00716 -0.00016 0.00000 -0.00996 -0.00996 -3.01712 D12 0.18920 -0.00022 0.00000 -0.01604 -0.01606 0.17314 D13 -2.88481 -0.00045 0.00000 -0.02623 -0.02623 -2.91104 D14 0.18921 -0.00022 0.00000 -0.01605 -0.01607 0.17314 D15 0.20200 -0.00039 0.00000 -0.02013 -0.02012 0.18188 D16 -3.00716 -0.00016 0.00000 -0.00996 -0.00996 -3.01712 D17 -0.09769 0.00019 0.00000 0.00753 0.00753 -0.09017 D18 3.00360 0.00095 0.00000 0.03204 0.03204 3.03563 D19 3.10254 0.00007 0.00000 0.00073 0.00073 3.10327 D20 -0.07935 0.00083 0.00000 0.02524 0.02525 -0.05411 D21 -0.27763 0.00037 0.00000 0.02471 0.02472 -0.25291 D22 2.80693 0.00050 0.00000 0.03131 0.03131 2.83824 D23 2.80691 0.00050 0.00000 0.03132 0.03132 2.83824 D24 -0.39171 0.00063 0.00000 0.03792 0.03791 -0.35380 D25 -0.03261 0.00020 0.00000 0.00849 0.00849 -0.02412 D26 3.08999 0.00016 0.00000 0.00801 0.00801 3.09800 D27 -3.10451 -0.00001 0.00000 -0.00184 -0.00185 -3.10636 D28 0.01809 -0.00005 0.00000 -0.00232 -0.00233 0.01576 D29 3.00360 0.00095 0.00000 0.03204 0.03203 3.03563 D30 -0.07937 0.00083 0.00000 0.02525 0.02525 -0.05411 D31 -0.09770 0.00019 0.00000 0.00754 0.00753 -0.09017 D32 3.10252 0.00007 0.00000 0.00075 0.00075 3.10327 Item Value Threshold Converged? Maximum Force 0.021471 0.000450 NO RMS Force 0.005568 0.000300 NO Maximum Displacement 0.139124 0.001800 NO RMS Displacement 0.037530 0.001200 NO Predicted change in Energy=-3.222275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832818 -0.719001 0.101774 2 6 0 -0.671040 -1.406265 0.163232 3 6 0 0.621315 0.744501 0.000566 4 6 0 -0.671042 1.406265 -0.163221 5 6 0 -1.832819 0.719002 -0.101749 6 1 0 -2.783488 -1.238088 0.186111 7 1 0 -0.668544 -2.486743 0.282855 8 1 0 -0.668548 2.486744 -0.282845 9 1 0 -2.783491 1.238088 -0.186073 10 6 0 1.733545 1.483059 0.199954 11 1 0 1.693885 2.568056 0.157332 12 1 0 2.697010 1.040087 0.421971 13 6 0 1.733541 -1.483060 -0.199976 14 1 0 2.697002 -1.040089 -0.422011 15 1 0 1.693879 -2.568057 -0.157354 16 6 0 0.621315 -0.744501 -0.000572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351235 0.000000 3 C 2.859169 2.514446 0.000000 4 C 2.436535 2.831412 1.461145 0.000000 5 C 1.452334 2.436535 2.456398 1.351234 0.000000 6 H 1.086434 2.119255 3.944334 3.402508 2.194729 7 H 2.124438 1.087083 3.490611 3.918482 3.432238 8 H 3.432238 3.918483 2.186201 1.087083 2.124437 9 H 2.194729 3.402508 3.445456 2.119256 1.086434 10 C 4.192571 3.759198 1.349918 2.433071 3.659749 11 H 4.821354 4.624730 2.121399 2.654316 3.990459 12 H 4.869934 4.170773 2.138565 3.438068 4.571294 13 C 3.659748 2.433070 2.497857 3.759198 4.192570 14 H 4.571292 3.438066 2.769803 4.170772 4.869933 15 H 3.990457 2.654314 3.485451 4.624729 4.821353 16 C 2.456398 1.461145 1.489002 2.514445 2.859169 6 7 8 9 10 6 H 0.000000 7 H 2.457944 0.000000 8 H 4.308975 5.005556 0.000000 9 H 2.503990 4.308975 2.457945 0.000000 10 C 5.273369 4.640715 2.647740 4.540115 0.000000 11 H 5.876600 5.581023 2.404465 4.683336 1.086558 12 H 5.939829 4.876971 3.730490 5.517682 1.083411 13 C 4.540113 2.647739 4.640715 5.273369 2.992958 14 H 5.517679 3.730488 4.876970 5.939828 2.771527 15 H 4.683333 2.404463 5.581023 5.876598 4.067035 16 C 3.445455 2.186201 3.490611 3.944334 2.497857 11 12 13 14 15 11 H 0.000000 12 H 1.846884 0.000000 13 C 4.067035 2.771527 0.000000 14 H 3.789537 2.244869 1.083411 0.000000 15 H 5.145744 3.789537 1.086558 1.846885 0.000000 16 C 3.485451 2.769803 1.349918 2.138565 2.121398 16 16 C 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 -1.834420 0.719275 -0.099809 2 6 0 -0.672643 1.406703 -0.159409 3 6 0 0.619714 -0.744497 -0.002590 4 6 0 -0.672643 -1.406703 0.159409 5 6 0 -1.834420 -0.719276 0.099810 6 1 0 -2.785091 1.238588 -0.182730 7 1 0 -0.670148 2.487502 -0.276099 8 1 0 -0.670147 -2.487502 0.276100 9 1 0 -2.785091 -1.238589 0.182731 10 6 0 1.731942 -1.482510 -0.203989 11 1 0 1.692282 -2.567619 -0.164313 12 1 0 2.695406 -1.038938 -0.424810 13 6 0 1.731941 1.482511 0.203990 14 1 0 2.695403 1.038940 0.424814 15 1 0 1.692279 2.567620 0.164313 16 6 0 0.619713 0.744497 0.002589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1690309 2.3811713 1.3780299 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 324.5863095237 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. NBasis= 136 RedAO= T EigKep= 5.32D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000737 0.000000 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605909085 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0099 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 -0.000697341 0.000588549 0.000156189 2 6 0.000064389 -0.000268299 -0.000030545 3 6 -0.001439011 0.001647174 -0.000325866 4 6 0.000064631 0.000268704 0.000030642 5 6 -0.000697581 -0.000588912 -0.000156124 6 1 -0.000204109 -0.000061561 0.000058112 7 1 -0.000090203 -0.000149366 -0.000155693 8 1 -0.000090161 0.000149320 0.000155716 9 1 -0.000204004 0.000061647 -0.000058132 10 6 0.001209275 0.002625901 -0.000378139 11 1 0.000192425 -0.000099272 0.000242501 12 1 0.000964467 -0.000445533 0.000211336 13 6 0.001209342 -0.002625880 0.000378006 14 1 0.000964741 0.000445525 -0.000211266 15 1 0.000192486 0.000099235 -0.000242526 16 6 -0.001439345 -0.001647232 0.000325790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625901 RMS 0.000809032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780180 RMS 0.000764552 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= -2.98D-03 DEPred=-3.22D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0674D-01 Trust test= 9.26D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00977 0.01363 0.01474 0.01685 0.01729 Eigenvalues --- 0.01946 0.01957 0.02102 0.02332 0.02469 Eigenvalues --- 0.02473 0.02474 0.02486 0.15841 0.15974 Eigenvalues --- 0.15976 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16017 0.21999 0.22237 0.24168 0.24975 Eigenvalues --- 0.24976 0.30526 0.31712 0.33477 0.33957 Eigenvalues --- 0.34218 0.34290 0.34705 0.34757 0.34801 Eigenvalues --- 0.35128 0.35132 0.36052 0.50791 0.51863 Eigenvalues --- 0.53044 0.55017 RFO step: Lambda=-1.06154762D-04 EMin= 9.76528738D-03 Quartic linear search produced a step of -0.06364. Iteration 1 RMS(Cart)= 0.01388022 RMS(Int)= 0.00004747 Iteration 2 RMS(Cart)= 0.00007400 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55346 0.00095 0.00021 0.00127 0.00149 2.55495 R2 2.74451 -0.00015 0.00190 -0.00305 -0.00113 2.74338 R3 2.05306 0.00021 0.00049 -0.00002 0.00047 2.05353 R4 2.05429 0.00013 0.00098 -0.00083 0.00014 2.05443 R5 2.76116 0.00084 0.00152 0.00053 0.00205 2.76321 R6 2.76116 0.00084 0.00152 0.00053 0.00205 2.76321 R7 2.55098 0.00310 0.00253 0.00268 0.00521 2.55618 R8 2.81381 0.00378 0.00121 0.00979 0.01099 2.82480 R9 2.55346 0.00095 0.00021 0.00128 0.00149 2.55495 R10 2.05429 0.00013 0.00098 -0.00083 0.00014 2.05443 R11 2.05306 0.00021 0.00049 -0.00002 0.00047 2.05353 R12 2.05330 -0.00012 0.00008 -0.00041 -0.00033 2.05297 R13 2.04735 0.00108 0.00422 -0.00198 0.00225 2.04960 R14 2.04735 0.00108 0.00423 -0.00198 0.00225 2.04960 R15 2.05330 -0.00012 0.00008 -0.00041 -0.00033 2.05297 R16 2.55097 0.00310 0.00253 0.00268 0.00521 2.55618 A1 2.10595 0.00019 0.00002 0.00054 0.00055 2.10650 A2 2.10111 -0.00005 -0.00050 0.00061 0.00011 2.10122 A3 2.07596 -0.00013 0.00049 -0.00115 -0.00066 2.07530 A4 2.10890 -0.00028 -0.00015 -0.00138 -0.00152 2.10738 A5 2.12352 0.00040 0.00000 0.00232 0.00230 2.12582 A6 2.04931 -0.00012 0.00011 -0.00075 -0.00063 2.04868 A7 2.09152 -0.00005 -0.00015 -0.00055 -0.00069 2.09084 A8 2.04072 -0.00058 -0.00018 -0.00075 -0.00098 2.03975 A9 2.14984 0.00063 0.00032 0.00140 0.00174 2.15158 A10 2.12353 0.00040 0.00000 0.00232 0.00230 2.12582 A11 2.04931 -0.00012 0.00011 -0.00075 -0.00063 2.04868 A12 2.10890 -0.00028 -0.00015 -0.00138 -0.00152 2.10738 A13 2.10595 0.00019 0.00002 0.00054 0.00055 2.10650 A14 2.07596 -0.00013 0.00049 -0.00115 -0.00066 2.07530 A15 2.10111 -0.00005 -0.00050 0.00061 0.00011 2.10122 A16 2.10651 0.00032 -0.00126 0.00346 0.00221 2.10872 A17 2.14038 -0.00016 0.00180 -0.00330 -0.00150 2.13888 A18 2.03619 -0.00016 -0.00057 -0.00020 -0.00077 2.03542 A19 2.03620 -0.00016 -0.00057 -0.00020 -0.00078 2.03542 A20 2.14037 -0.00016 0.00180 -0.00330 -0.00150 2.13888 A21 2.10651 0.00032 -0.00126 0.00346 0.00221 2.10872 A22 2.04072 -0.00058 -0.00018 -0.00075 -0.00098 2.03975 A23 2.09152 -0.00005 -0.00015 -0.00055 -0.00068 2.09084 A24 2.14984 0.00063 0.00032 0.00140 0.00174 2.15158 D1 -3.10636 0.00004 0.00012 0.00069 0.00080 -3.10556 D2 -0.02412 0.00002 -0.00054 0.00452 0.00399 -0.02013 D3 0.01576 0.00000 0.00015 0.00059 0.00074 0.01650 D4 3.09800 -0.00001 -0.00051 0.00442 0.00393 3.10193 D5 -0.06101 -0.00009 0.00013 0.00125 0.00140 -0.05961 D6 3.09977 -0.00006 0.00011 0.00133 0.00145 3.10123 D7 3.09977 -0.00006 0.00011 0.00133 0.00145 3.10123 D8 -0.02263 -0.00003 0.00009 0.00141 0.00151 -0.02112 D9 0.18188 -0.00011 0.00128 -0.01583 -0.01457 0.16731 D10 -2.91104 -0.00011 0.00167 -0.01798 -0.01633 -2.92737 D11 -3.01712 -0.00013 0.00063 -0.01215 -0.01151 -3.02864 D12 0.17314 -0.00013 0.00102 -0.01430 -0.01328 0.15987 D13 -2.91104 -0.00011 0.00167 -0.01798 -0.01632 -2.92737 D14 0.17314 -0.00013 0.00102 -0.01430 -0.01327 0.15987 D15 0.18188 -0.00011 0.00128 -0.01583 -0.01456 0.16732 D16 -3.01712 -0.00013 0.00063 -0.01215 -0.01152 -3.02864 D17 -0.09017 0.00015 -0.00048 0.00815 0.00768 -0.08249 D18 3.03563 -0.00001 -0.00204 0.00522 0.00318 3.03881 D19 3.10327 0.00019 -0.00005 0.00593 0.00588 3.10916 D20 -0.05411 0.00003 -0.00161 0.00300 0.00139 -0.05272 D21 -0.25291 0.00022 -0.00157 0.02107 0.01949 -0.23342 D22 2.83824 0.00020 -0.00199 0.02324 0.02124 2.85947 D23 2.83824 0.00020 -0.00199 0.02324 0.02124 2.85947 D24 -0.35380 0.00017 -0.00241 0.02540 0.02299 -0.33081 D25 -0.02412 0.00002 -0.00054 0.00452 0.00399 -0.02013 D26 3.09800 -0.00001 -0.00051 0.00442 0.00392 3.10193 D27 -3.10636 0.00004 0.00012 0.00069 0.00080 -3.10556 D28 0.01576 0.00000 0.00015 0.00059 0.00074 0.01650 D29 3.03563 -0.00001 -0.00204 0.00522 0.00319 3.03881 D30 -0.05411 0.00003 -0.00161 0.00300 0.00139 -0.05272 D31 -0.09017 0.00015 -0.00048 0.00816 0.00768 -0.08249 D32 3.10327 0.00019 -0.00005 0.00593 0.00588 3.10916 Item Value Threshold Converged? Maximum Force 0.003780 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.049534 0.001800 NO RMS Displacement 0.013885 0.001200 NO Predicted change in Energy=-6.252383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835846 -0.719493 0.095997 2 6 0 -0.673747 -1.408155 0.152905 3 6 0 0.621749 0.747409 -0.000540 4 6 0 -0.673748 1.408155 -0.152895 5 6 0 -1.835847 0.719494 -0.095971 6 1 0 -2.787088 -1.238824 0.175420 7 1 0 -0.673486 -2.489704 0.263207 8 1 0 -0.673488 2.489705 -0.263197 9 1 0 -2.787090 1.238825 -0.175380 10 6 0 1.737196 1.489726 0.185123 11 1 0 1.696531 2.574676 0.146882 12 1 0 2.704551 1.046770 0.395762 13 6 0 1.737192 -1.489727 -0.185147 14 1 0 2.704545 -1.046772 -0.395798 15 1 0 1.696528 -2.574677 -0.146905 16 6 0 0.621749 -0.747409 0.000532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352024 0.000000 3 C 2.863720 2.519586 0.000000 4 C 2.437069 2.832864 1.462228 0.000000 5 C 1.451735 2.437069 2.459606 1.352024 0.000000 6 H 1.086680 2.120233 3.949209 3.403012 2.193974 7 H 2.124309 1.087159 3.496584 3.920007 3.432061 8 H 3.432061 3.920007 2.186829 1.087159 2.124309 9 H 2.193973 3.403012 3.448513 2.120233 1.086680 10 C 4.201811 3.769801 1.352674 2.435890 3.665911 11 H 4.830303 4.634782 2.125040 2.658733 3.997296 12 H 4.881060 4.183125 2.141200 3.441589 4.578660 13 C 3.665911 2.435890 2.506605 3.769801 4.201811 14 H 4.578660 3.441589 2.777292 4.183125 4.881060 15 H 3.997296 2.658733 3.494686 4.634781 4.830303 16 C 2.459606 1.462228 1.494819 2.519586 2.863720 6 7 8 9 10 6 H 0.000000 7 H 2.457584 0.000000 8 H 4.308319 5.007156 0.000000 9 H 2.502360 4.308319 2.457585 0.000000 10 C 5.283391 4.653316 2.648084 4.545555 0.000000 11 H 5.886122 5.592715 2.406736 4.689478 1.086385 12 H 5.952360 4.892377 3.731948 5.524600 1.084599 13 C 4.545555 2.648083 4.653316 5.283391 3.002372 14 H 5.524600 3.731948 4.892378 5.952360 2.776158 15 H 4.689478 2.406736 5.592715 5.886122 4.078145 16 C 3.448513 2.186830 3.496584 3.949209 2.506605 11 12 13 14 15 11 H 0.000000 12 H 1.847307 0.000000 13 C 4.078145 2.776158 0.000000 14 H 3.798089 2.238188 1.084599 0.000000 15 H 5.157727 3.798089 1.086385 1.847307 0.000000 16 C 3.494685 2.777292 1.352674 2.141200 2.125040 16 16 C 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 -1.837153 0.719767 -0.093910 2 6 0 -0.675055 1.408590 -0.148840 3 6 0 0.620442 -0.747408 -0.001618 4 6 0 -0.675055 -1.408590 0.148840 5 6 0 -1.837153 -0.719767 0.093909 6 1 0 -2.788396 1.239325 -0.171828 7 1 0 -0.674794 2.490453 -0.256025 8 1 0 -0.674794 -2.490453 0.256025 9 1 0 -2.788396 -1.239325 0.171828 10 6 0 1.735887 -1.489187 -0.189428 11 1 0 1.695223 -2.574243 -0.154314 12 1 0 2.703241 -1.045626 -0.398796 13 6 0 1.735887 1.489186 0.189428 14 1 0 2.703241 1.045626 0.398795 15 1 0 1.695222 2.574242 0.154315 16 6 0 0.620442 0.747407 0.001618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1584799 2.3755558 1.3717511 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 324.1339128406 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. NBasis= 136 RedAO= T EigKep= 5.29D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000000 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605987133 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0100 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 -0.000054590 0.000076344 -0.000026560 2 6 0.000203794 0.000349028 -0.000035634 3 6 -0.000023526 0.000690122 0.000142352 4 6 0.000203770 -0.000348959 0.000035626 5 6 -0.000054618 -0.000076394 0.000026556 6 1 -0.000001614 -0.000076082 0.000001331 7 1 0.000005572 -0.000085702 -0.000045398 8 1 0.000005573 0.000085685 0.000045398 9 1 -0.000001604 0.000076115 -0.000001333 10 6 -0.000366489 0.000116005 -0.000252258 11 1 -0.000034204 -0.000090415 0.000059260 12 1 0.000271107 -0.000056402 -0.000050313 13 6 -0.000366556 -0.000115888 0.000252312 14 1 0.000271123 0.000056386 0.000050277 15 1 -0.000034188 0.000090396 -0.000059257 16 6 -0.000023551 -0.000690238 -0.000142358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690238 RMS 0.000203102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474799 RMS 0.000118490 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= -7.80D-05 DEPred=-6.25D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8762D-01 Trust test= 1.25D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00638 0.01363 0.01469 0.01686 0.01729 Eigenvalues --- 0.01944 0.01961 0.02114 0.02332 0.02384 Eigenvalues --- 0.02473 0.02474 0.02514 0.15974 0.15977 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16013 Eigenvalues --- 0.16174 0.21952 0.21999 0.24207 0.24750 Eigenvalues --- 0.24977 0.30815 0.31712 0.32449 0.33962 Eigenvalues --- 0.34217 0.34218 0.34751 0.34757 0.34887 Eigenvalues --- 0.35129 0.35132 0.36655 0.50791 0.51875 Eigenvalues --- 0.53208 0.62777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.76758252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27272 -0.27272 Iteration 1 RMS(Cart)= 0.01509101 RMS(Int)= 0.00006332 Iteration 2 RMS(Cart)= 0.00009787 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55495 0.00001 0.00041 -0.00015 0.00026 2.55521 R2 2.74338 -0.00009 -0.00031 -0.00051 -0.00081 2.74257 R3 2.05353 0.00004 0.00013 0.00007 0.00020 2.05373 R4 2.05443 0.00008 0.00004 0.00022 0.00026 2.05469 R5 2.76321 -0.00022 0.00056 -0.00101 -0.00046 2.76275 R6 2.76321 -0.00022 0.00056 -0.00101 -0.00046 2.76275 R7 2.55618 -0.00016 0.00142 -0.00096 0.00046 2.55664 R8 2.82480 0.00047 0.00300 0.00114 0.00413 2.82893 R9 2.55495 0.00001 0.00041 -0.00015 0.00026 2.55521 R10 2.05443 0.00008 0.00004 0.00022 0.00026 2.05469 R11 2.05353 0.00004 0.00013 0.00007 0.00020 2.05373 R12 2.05297 -0.00009 -0.00009 -0.00032 -0.00041 2.05256 R13 2.04960 0.00026 0.00061 0.00056 0.00117 2.05076 R14 2.04960 0.00026 0.00061 0.00056 0.00117 2.05076 R15 2.05297 -0.00009 -0.00009 -0.00032 -0.00041 2.05256 R16 2.55618 -0.00016 0.00142 -0.00096 0.00046 2.55664 A1 2.10650 -0.00005 0.00015 -0.00028 -0.00014 2.10637 A2 2.10122 -0.00004 0.00003 -0.00037 -0.00033 2.10088 A3 2.07530 0.00009 -0.00018 0.00068 0.00051 2.07581 A4 2.10738 -0.00008 -0.00041 -0.00046 -0.00087 2.10652 A5 2.12582 0.00017 0.00063 0.00128 0.00188 2.12770 A6 2.04868 -0.00010 -0.00017 -0.00073 -0.00089 2.04779 A7 2.09084 -0.00010 -0.00019 -0.00070 -0.00087 2.08997 A8 2.03975 -0.00011 -0.00027 0.00016 -0.00015 2.03960 A9 2.15158 0.00022 0.00047 0.00074 0.00123 2.15281 A10 2.12582 0.00017 0.00063 0.00128 0.00188 2.12770 A11 2.04868 -0.00010 -0.00017 -0.00073 -0.00089 2.04779 A12 2.10738 -0.00008 -0.00041 -0.00046 -0.00087 2.10652 A13 2.10650 -0.00005 0.00015 -0.00028 -0.00014 2.10637 A14 2.07530 0.00009 -0.00018 0.00068 0.00051 2.07581 A15 2.10122 -0.00004 0.00003 -0.00037 -0.00033 2.10088 A16 2.10872 -0.00008 0.00060 -0.00065 -0.00005 2.10867 A17 2.13888 0.00010 -0.00041 0.00075 0.00034 2.13921 A18 2.03542 -0.00002 -0.00021 -0.00005 -0.00026 2.03516 A19 2.03542 -0.00002 -0.00021 -0.00005 -0.00026 2.03516 A20 2.13888 0.00010 -0.00041 0.00075 0.00034 2.13921 A21 2.10872 -0.00008 0.00060 -0.00065 -0.00005 2.10867 A22 2.03975 -0.00011 -0.00027 0.00016 -0.00015 2.03960 A23 2.09084 -0.00010 -0.00019 -0.00070 -0.00087 2.08997 A24 2.15158 0.00022 0.00047 0.00074 0.00123 2.15281 D1 -3.10556 -0.00003 0.00022 -0.00263 -0.00241 -3.10797 D2 -0.02013 -0.00002 0.00109 -0.00079 0.00031 -0.01983 D3 0.01650 -0.00001 0.00020 -0.00040 -0.00019 0.01631 D4 3.10193 0.00000 0.00107 0.00144 0.00252 3.10445 D5 -0.05961 0.00004 0.00038 0.00545 0.00585 -0.05377 D6 3.10123 0.00002 0.00040 0.00326 0.00367 3.10489 D7 3.10123 0.00002 0.00040 0.00326 0.00367 3.10489 D8 -0.02112 -0.00001 0.00041 0.00107 0.00149 -0.01963 D9 0.16731 -0.00005 -0.00397 -0.00797 -0.01195 0.15537 D10 -2.92737 -0.00010 -0.00445 -0.01256 -0.01702 -2.94439 D11 -3.02864 -0.00004 -0.00314 -0.00618 -0.00932 -3.03796 D12 0.15987 -0.00009 -0.00362 -0.01077 -0.01439 0.14547 D13 -2.92737 -0.00010 -0.00445 -0.01256 -0.01702 -2.94439 D14 0.15987 -0.00009 -0.00362 -0.01078 -0.01439 0.14547 D15 0.16732 -0.00005 -0.00397 -0.00797 -0.01195 0.15537 D16 -3.02864 -0.00004 -0.00314 -0.00618 -0.00932 -3.03796 D17 -0.08249 0.00007 0.00209 0.00485 0.00694 -0.07555 D18 3.03881 0.00011 0.00087 0.00743 0.00829 3.04711 D19 3.10916 0.00003 0.00160 -0.00004 0.00157 3.11072 D20 -0.05272 0.00007 0.00038 0.00254 0.00292 -0.04980 D21 -0.23342 0.00010 0.00531 0.01211 0.01741 -0.21601 D22 2.85947 0.00014 0.00579 0.01684 0.02262 2.88210 D23 2.85947 0.00014 0.00579 0.01684 0.02262 2.88210 D24 -0.33081 0.00018 0.00627 0.02156 0.02783 -0.30298 D25 -0.02013 -0.00002 0.00109 -0.00079 0.00031 -0.01983 D26 3.10193 0.00000 0.00107 0.00144 0.00252 3.10445 D27 -3.10556 -0.00003 0.00022 -0.00263 -0.00241 -3.10797 D28 0.01650 -0.00001 0.00020 -0.00040 -0.00019 0.01631 D29 3.03881 0.00011 0.00087 0.00742 0.00829 3.04711 D30 -0.05272 0.00007 0.00038 0.00254 0.00292 -0.04980 D31 -0.08249 0.00007 0.00209 0.00485 0.00694 -0.07555 D32 3.10916 0.00003 0.00160 -0.00004 0.00157 3.11072 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.059177 0.001800 NO RMS Displacement 0.015095 0.001200 NO Predicted change in Energy=-1.465086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837562 -0.720257 0.088336 2 6 0 -0.675155 -1.408982 0.141292 3 6 0 0.621497 0.748501 -0.000374 4 6 0 -0.675156 1.408982 -0.141282 5 6 0 -1.837563 0.720258 -0.088310 6 1 0 -2.788637 -1.241016 0.161607 7 1 0 -0.675568 -2.491570 0.242382 8 1 0 -0.675570 2.491570 -0.242372 9 1 0 -2.788638 1.241017 -0.161567 10 6 0 1.738724 1.492294 0.169808 11 1 0 1.695930 2.577017 0.133617 12 1 0 2.710630 1.050466 0.364447 13 6 0 1.738721 -1.492295 -0.169832 14 1 0 2.710624 -1.050468 -0.364483 15 1 0 1.695927 -2.577018 -0.133640 16 6 0 0.621497 -0.748502 0.000365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352160 0.000000 3 C 2.865675 2.521133 0.000000 4 C 2.436714 2.832096 1.461985 0.000000 5 C 1.451306 2.436714 2.460794 1.352160 0.000000 6 H 1.086785 2.120243 3.951383 3.403092 2.193991 7 H 2.124031 1.087297 3.498481 3.919375 3.431534 8 H 3.431534 3.919375 2.186146 1.087297 2.124031 9 H 2.193991 3.403092 3.449287 2.120243 1.086785 10 C 4.206167 3.774258 1.352917 2.435269 3.667764 11 H 4.833180 4.637918 2.125047 2.657427 3.997796 12 H 4.888532 4.190730 2.142137 3.442069 4.582585 13 C 3.667764 2.435269 2.509596 3.774258 4.206167 14 H 4.582585 3.442069 2.780884 4.190730 4.888532 15 H 3.997796 2.657428 3.497318 4.637918 4.833180 16 C 2.460794 1.461985 1.497004 2.521133 2.865675 6 7 8 9 10 6 H 0.000000 7 H 2.456719 0.000000 8 H 4.308184 5.006662 0.000000 9 H 2.502984 4.308184 2.456719 0.000000 10 C 5.288482 4.658888 2.645233 4.546422 0.000000 11 H 5.889779 5.596999 2.402640 4.688643 1.086170 12 H 5.961037 4.901760 3.729793 5.527653 1.085218 13 C 4.546423 2.645233 4.658888 5.288482 3.003851 14 H 5.527653 3.729793 4.901760 5.961037 2.774111 15 H 4.688644 2.402640 5.596999 5.889779 4.080834 16 C 3.449287 2.186146 3.498481 3.951383 2.509596 11 12 13 14 15 11 H 0.000000 12 H 1.847500 0.000000 13 C 4.080834 2.774111 0.000000 14 H 3.799520 2.223794 1.085218 0.000000 15 H 5.160959 3.799520 1.086170 1.847500 0.000000 16 C 3.497319 2.780884 1.352917 2.142137 2.125047 16 16 C 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 -1.838540 0.720509 -0.086247 2 6 0 -0.676132 1.409383 -0.137227 3 6 0 0.620520 -0.748500 -0.001787 4 6 0 -0.676132 -1.409383 0.137227 5 6 0 -1.838540 -0.720509 0.086247 6 1 0 -2.789615 1.241477 -0.158011 7 1 0 -0.676546 2.492258 -0.235197 8 1 0 -0.676546 -2.492258 0.235197 9 1 0 -2.789614 -1.241477 0.158010 10 6 0 1.737745 -1.491799 -0.174119 11 1 0 1.694951 -2.576622 -0.141053 12 1 0 2.709650 -1.049412 -0.367491 13 6 0 1.737745 1.491799 0.174119 14 1 0 2.709650 1.049412 0.367490 15 1 0 1.694951 2.576621 0.141054 16 6 0 0.620520 0.748500 0.001787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576411 2.3747931 1.3688686 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 324.0350426664 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. NBasis= 136 RedAO= T EigKep= 5.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.606007556 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 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 0.000085615 -0.000194112 0.000089958 2 6 -0.000023589 0.000193639 -0.000133345 3 6 0.000252690 -0.000135630 -0.000044803 4 6 -0.000023631 -0.000193710 0.000133351 5 6 0.000085658 0.000194176 -0.000089970 6 1 0.000057675 -0.000023471 -0.000012395 7 1 0.000014616 -0.000001904 -0.000013902 8 1 0.000014610 0.000001915 0.000013899 9 1 0.000057657 0.000023455 0.000012392 10 6 -0.000226969 -0.000413165 -0.000098113 11 1 -0.000042079 0.000017637 0.000040899 12 1 -0.000117937 0.000204908 -0.000080510 13 6 -0.000226974 0.000413158 0.000098117 14 1 -0.000117979 -0.000204910 0.000080500 15 1 -0.000042081 -0.000017631 -0.000040885 16 6 0.000252718 0.000135645 0.000044806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413165 RMS 0.000143709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441745 RMS 0.000130422 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= -2.04D-05 DEPred=-1.47D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 8.4853D-01 1.8822D-01 Trust test= 1.39D+00 RLast= 6.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00330 0.01363 0.01477 0.01701 0.01728 Eigenvalues --- 0.01943 0.01974 0.02117 0.02323 0.02332 Eigenvalues --- 0.02473 0.02474 0.02519 0.15960 0.15979 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16058 Eigenvalues --- 0.16580 0.21493 0.21999 0.24240 0.24337 Eigenvalues --- 0.24981 0.31712 0.32473 0.33967 0.34218 Eigenvalues --- 0.34281 0.34659 0.34757 0.34980 0.35132 Eigenvalues --- 0.35136 0.35671 0.37375 0.50791 0.51881 Eigenvalues --- 0.53151 0.67113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.64736046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83073 -0.91894 0.08821 Iteration 1 RMS(Cart)= 0.01658114 RMS(Int)= 0.00007669 Iteration 2 RMS(Cart)= 0.00011559 RMS(Int)= 0.00001836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55521 -0.00021 0.00008 -0.00038 -0.00029 2.55492 R2 2.74257 0.00005 -0.00057 0.00012 -0.00044 2.74213 R3 2.05373 -0.00004 0.00012 -0.00018 -0.00006 2.05367 R4 2.05469 0.00000 0.00020 -0.00013 0.00008 2.05477 R5 2.76275 -0.00014 -0.00056 0.00014 -0.00043 2.76232 R6 2.76275 -0.00014 -0.00056 0.00014 -0.00043 2.76232 R7 2.55664 -0.00044 -0.00008 -0.00026 -0.00033 2.55631 R8 2.82893 -0.00035 0.00246 -0.00044 0.00200 2.83093 R9 2.55521 -0.00021 0.00008 -0.00038 -0.00029 2.55492 R10 2.05469 0.00000 0.00020 -0.00013 0.00008 2.05477 R11 2.05373 -0.00004 0.00012 -0.00018 -0.00006 2.05367 R12 2.05256 0.00002 -0.00031 0.00018 -0.00013 2.05244 R13 2.05076 -0.00020 0.00077 -0.00121 -0.00044 2.05033 R14 2.05076 -0.00020 0.00077 -0.00121 -0.00044 2.05033 R15 2.05256 0.00002 -0.00031 0.00018 -0.00013 2.05244 R16 2.55664 -0.00044 -0.00008 -0.00026 -0.00033 2.55631 A1 2.10637 -0.00008 -0.00016 -0.00030 -0.00048 2.10589 A2 2.10088 -0.00001 -0.00029 -0.00004 -0.00032 2.10056 A3 2.07581 0.00009 0.00048 0.00033 0.00082 2.07663 A4 2.10652 -0.00003 -0.00059 -0.00035 -0.00092 2.10560 A5 2.12770 0.00009 0.00136 0.00093 0.00225 2.12995 A6 2.04779 -0.00006 -0.00069 -0.00045 -0.00112 2.04667 A7 2.08997 -0.00025 -0.00067 -0.00179 -0.00242 2.08754 A8 2.03960 0.00000 -0.00004 0.00023 0.00012 2.03971 A9 2.15281 0.00025 0.00087 0.00149 0.00239 2.15520 A10 2.12770 0.00009 0.00136 0.00093 0.00225 2.12995 A11 2.04779 -0.00006 -0.00069 -0.00045 -0.00112 2.04667 A12 2.10652 -0.00003 -0.00059 -0.00035 -0.00092 2.10560 A13 2.10637 -0.00008 -0.00016 -0.00030 -0.00048 2.10589 A14 2.07581 0.00009 0.00048 0.00033 0.00082 2.07663 A15 2.10088 -0.00001 -0.00029 -0.00004 -0.00032 2.10056 A16 2.10867 -0.00014 -0.00024 -0.00077 -0.00101 2.10766 A17 2.13921 0.00021 0.00041 0.00161 0.00202 2.14123 A18 2.03516 -0.00007 -0.00015 -0.00087 -0.00102 2.03414 A19 2.03516 -0.00007 -0.00015 -0.00087 -0.00102 2.03414 A20 2.13921 0.00021 0.00041 0.00161 0.00202 2.14123 A21 2.10867 -0.00014 -0.00024 -0.00077 -0.00101 2.10766 A22 2.03960 0.00000 -0.00004 0.00023 0.00012 2.03971 A23 2.08997 -0.00025 -0.00066 -0.00179 -0.00242 2.08754 A24 2.15281 0.00025 0.00087 0.00149 0.00239 2.15520 D1 -3.10797 -0.00001 -0.00207 -0.00034 -0.00242 -3.11039 D2 -0.01983 0.00001 -0.00010 0.00256 0.00247 -0.01736 D3 0.01631 -0.00001 -0.00023 -0.00115 -0.00137 0.01493 D4 3.10445 0.00001 0.00175 0.00175 0.00351 3.10796 D5 -0.05377 0.00001 0.00473 0.00025 0.00499 -0.04878 D6 3.10489 0.00001 0.00292 0.00105 0.00397 3.10886 D7 3.10489 0.00001 0.00292 0.00105 0.00397 3.10886 D8 -0.01963 0.00001 0.00110 0.00185 0.00295 -0.01668 D9 0.15537 -0.00005 -0.00864 -0.00768 -0.01633 0.13904 D10 -2.94439 -0.00006 -0.01270 -0.00586 -0.01856 -2.96295 D11 -3.03796 -0.00002 -0.00673 -0.00487 -0.01160 -3.04956 D12 0.14547 -0.00003 -0.01079 -0.00305 -0.01384 0.13164 D13 -2.94439 -0.00006 -0.01270 -0.00586 -0.01856 -2.96295 D14 0.14547 -0.00003 -0.01079 -0.00305 -0.01384 0.13164 D15 0.15537 -0.00005 -0.00864 -0.00768 -0.01633 0.13904 D16 -3.03796 -0.00002 -0.00673 -0.00487 -0.01160 -3.04956 D17 -0.07555 0.00004 0.00509 0.00207 0.00716 -0.06840 D18 3.04711 0.00004 0.00661 0.00013 0.00674 3.05385 D19 3.11072 0.00004 0.00078 0.00405 0.00483 3.11556 D20 -0.04980 0.00005 0.00230 0.00211 0.00442 -0.04538 D21 -0.21601 0.00008 0.01275 0.00997 0.02271 -0.19330 D22 2.88210 0.00007 0.01692 0.00799 0.02491 2.90700 D23 2.88210 0.00007 0.01692 0.00799 0.02491 2.90700 D24 -0.30298 0.00006 0.02109 0.00601 0.02711 -0.27588 D25 -0.01983 0.00001 -0.00010 0.00256 0.00247 -0.01736 D26 3.10445 0.00001 0.00175 0.00175 0.00351 3.10796 D27 -3.10797 -0.00001 -0.00207 -0.00034 -0.00242 -3.11039 D28 0.01631 -0.00001 -0.00023 -0.00115 -0.00137 0.01493 D29 3.04711 0.00004 0.00661 0.00013 0.00674 3.05385 D30 -0.04980 0.00005 0.00230 0.00211 0.00442 -0.04538 D31 -0.07555 0.00004 0.00509 0.00207 0.00715 -0.06840 D32 3.11072 0.00004 0.00078 0.00405 0.00483 3.11556 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.063644 0.001800 NO RMS Displacement 0.016583 0.001200 NO Predicted change in Energy=-8.851307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838518 -0.721091 0.080206 2 6 0 -0.675837 -1.409416 0.128210 3 6 0 0.622048 0.749030 -0.001264 4 6 0 -0.675838 1.409416 -0.128201 5 6 0 -1.838519 0.721092 -0.080180 6 1 0 -2.789149 -1.243557 0.146294 7 1 0 -0.676631 -2.492927 0.219354 8 1 0 -0.676632 2.492927 -0.219344 9 1 0 -2.789150 1.243558 -0.146254 10 6 0 1.739574 1.495600 0.152607 11 1 0 1.691963 2.580157 0.119646 12 1 0 2.716407 1.058280 0.330767 13 6 0 1.739571 -1.495601 -0.152631 14 1 0 2.716402 -1.058281 -0.330804 15 1 0 1.691960 -2.580158 -0.119669 16 6 0 0.622048 -0.749031 0.001255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352007 0.000000 3 C 2.867452 2.521935 0.000000 4 C 2.436045 2.830469 1.461755 0.000000 5 C 1.451073 2.436045 2.461990 1.352007 0.000000 6 H 1.086755 2.119888 3.953282 3.402895 2.194272 7 H 2.123381 1.087338 3.499360 3.917789 3.430687 8 H 3.430687 3.917789 2.185247 1.087338 2.123381 9 H 2.194272 3.402895 3.449906 2.119888 1.086755 10 C 4.209715 3.778084 1.352740 2.433206 3.668351 11 H 4.833641 4.639314 2.124232 2.653025 3.995041 12 H 4.896558 4.199746 2.142946 3.441115 4.585839 13 C 3.668351 2.433206 2.511999 3.778084 4.209715 14 H 4.585839 3.441115 2.785909 4.199746 4.896558 15 H 3.995042 2.653025 3.498890 4.639315 4.833641 16 C 2.461990 1.461755 1.498064 2.521935 2.867452 6 7 8 9 10 6 H 0.000000 7 H 2.455401 0.000000 8 H 4.307868 5.005116 0.000000 9 H 2.504261 4.307868 2.455401 0.000000 10 C 5.292669 4.663780 2.640276 4.545567 0.000000 11 H 5.890828 5.599675 2.394320 4.683756 1.086102 12 H 5.970228 4.912859 3.724721 5.529289 1.084985 13 C 4.545567 2.640277 4.663779 5.292669 3.006734 14 H 5.529289 3.724722 4.912859 5.970228 2.776723 15 H 4.683757 2.394320 5.599675 5.890829 4.085120 16 C 3.449906 2.185247 3.499360 3.953282 2.511999 11 12 13 14 15 11 H 0.000000 12 H 1.846664 0.000000 13 C 4.085120 2.776723 0.000000 14 H 3.806654 2.217546 1.084985 0.000000 15 H 5.165862 3.806654 1.086102 1.846664 0.000000 16 C 3.498890 2.785910 1.352740 2.142946 2.124232 16 16 C 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 -1.839453 0.721323 -0.078083 2 6 0 -0.676772 1.409785 -0.124082 3 6 0 0.621113 -0.749031 -0.000931 4 6 0 -0.676772 -1.409785 0.124082 5 6 0 -1.839453 -0.721323 0.078083 6 1 0 -2.790084 1.243980 -0.142636 7 1 0 -0.677566 2.493558 -0.212056 8 1 0 -0.677566 -2.493557 0.212057 9 1 0 -2.790084 -1.243980 0.142636 10 6 0 1.738637 -1.495148 -0.156993 11 1 0 1.691026 -2.579797 -0.127204 12 1 0 2.715470 -1.057309 -0.333880 13 6 0 1.738638 1.495147 0.156993 14 1 0 2.715470 1.057308 0.333880 15 1 0 1.691027 2.579797 0.127204 16 6 0 0.621113 0.749031 0.000931 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1562483 2.3758822 1.3664814 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 323.9973553539 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. NBasis= 136 RedAO= T EigKep= 5.15D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.606019160 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0100 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 0.000097503 -0.000238554 0.000012493 2 6 -0.000174068 -0.000015593 0.000021622 3 6 0.000162570 -0.000613773 0.000157174 4 6 -0.000174091 0.000015499 -0.000021636 5 6 0.000097560 0.000238633 -0.000012504 6 1 0.000026762 0.000007992 -0.000020769 7 1 0.000026684 0.000016667 0.000017012 8 1 0.000026680 -0.000016655 -0.000017011 9 1 0.000026743 -0.000008020 0.000020773 10 6 -0.000120379 -0.000305741 0.000023904 11 1 -0.000016331 0.000045925 -0.000020145 12 1 -0.000002756 0.000085590 -0.000068291 13 6 -0.000120375 0.000305675 -0.000023889 14 1 -0.000002770 -0.000085568 0.000068274 15 1 -0.000016350 -0.000045912 0.000020148 16 6 0.000162619 0.000613837 -0.000157155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613837 RMS 0.000164733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711148 RMS 0.000104719 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= -1.16D-05 DEPred=-8.85D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 8.4853D-01 2.0826D-01 Trust test= 1.31D+00 RLast= 6.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.01362 0.01492 0.01726 0.01729 Eigenvalues --- 0.01942 0.01976 0.02126 0.02295 0.02331 Eigenvalues --- 0.02473 0.02474 0.02598 0.15949 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16078 Eigenvalues --- 0.16455 0.21893 0.21999 0.24276 0.24783 Eigenvalues --- 0.24983 0.31712 0.33278 0.33971 0.34218 Eigenvalues --- 0.34416 0.34757 0.34791 0.35036 0.35132 Eigenvalues --- 0.35183 0.36320 0.39188 0.50791 0.51885 Eigenvalues --- 0.53451 0.60511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.37398579D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15092 0.24069 -0.54729 0.15568 Iteration 1 RMS(Cart)= 0.00827032 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55492 -0.00015 -0.00017 -0.00009 -0.00027 2.55466 R2 2.74213 0.00015 -0.00021 0.00048 0.00028 2.74241 R3 2.05367 -0.00003 0.00000 -0.00007 -0.00008 2.05359 R4 2.05477 -0.00002 0.00009 -0.00011 -0.00002 2.05475 R5 2.76232 0.00006 -0.00056 0.00076 0.00019 2.76251 R6 2.76232 0.00006 -0.00056 0.00076 0.00019 2.76251 R7 2.55631 -0.00022 -0.00068 0.00049 -0.00020 2.55611 R8 2.83093 -0.00071 0.00021 -0.00124 -0.00104 2.82989 R9 2.55492 -0.00015 -0.00017 -0.00009 -0.00027 2.55466 R10 2.05477 -0.00002 0.00009 -0.00011 -0.00002 2.05475 R11 2.05367 -0.00003 0.00000 -0.00007 -0.00008 2.05359 R12 2.05244 0.00005 -0.00013 0.00022 0.00009 2.05253 R13 2.05033 -0.00005 0.00004 -0.00021 -0.00017 2.05016 R14 2.05033 -0.00005 0.00004 -0.00021 -0.00017 2.05016 R15 2.05244 0.00005 -0.00013 0.00022 0.00009 2.05253 R16 2.55631 -0.00022 -0.00068 0.00049 -0.00020 2.55611 A1 2.10589 -0.00006 -0.00021 -0.00009 -0.00031 2.10558 A2 2.10056 0.00002 -0.00020 0.00017 -0.00002 2.10054 A3 2.07663 0.00003 0.00042 -0.00009 0.00034 2.07696 A4 2.10560 0.00004 -0.00024 0.00011 -0.00013 2.10547 A5 2.12995 -0.00003 0.00072 0.00002 0.00072 2.13067 A6 2.04667 -0.00001 -0.00042 -0.00009 -0.00050 2.04616 A7 2.08754 -0.00005 -0.00060 -0.00037 -0.00097 2.08658 A8 2.03971 0.00008 0.00011 0.00018 0.00026 2.03997 A9 2.15520 -0.00003 0.00057 0.00024 0.00083 2.15603 A10 2.12995 -0.00003 0.00072 0.00002 0.00072 2.13067 A11 2.04667 -0.00001 -0.00042 -0.00009 -0.00050 2.04616 A12 2.10560 0.00004 -0.00024 0.00011 -0.00013 2.10547 A13 2.10589 -0.00006 -0.00021 -0.00009 -0.00031 2.10558 A14 2.07663 0.00003 0.00042 -0.00009 0.00034 2.07696 A15 2.10056 0.00002 -0.00020 0.00017 -0.00002 2.10054 A16 2.10766 -0.00007 -0.00052 -0.00014 -0.00066 2.10700 A17 2.14123 0.00011 0.00067 0.00068 0.00135 2.14258 A18 2.03414 -0.00004 -0.00014 -0.00051 -0.00065 2.03349 A19 2.03414 -0.00004 -0.00014 -0.00051 -0.00065 2.03349 A20 2.14123 0.00011 0.00067 0.00068 0.00135 2.14258 A21 2.10766 -0.00007 -0.00052 -0.00014 -0.00066 2.10700 A22 2.03971 0.00008 0.00011 0.00018 0.00026 2.03997 A23 2.08754 -0.00005 -0.00060 -0.00037 -0.00097 2.08658 A24 2.15520 -0.00003 0.00057 0.00024 0.00083 2.15603 D1 -3.11039 -0.00002 -0.00143 -0.00040 -0.00184 -3.11223 D2 -0.01736 -0.00001 -0.00013 0.00063 0.00050 -0.01686 D3 0.01493 -0.00001 -0.00040 -0.00080 -0.00120 0.01373 D4 3.10796 0.00000 0.00091 0.00023 0.00114 3.10910 D5 -0.04878 0.00002 0.00282 -0.00027 0.00256 -0.04622 D6 3.10886 0.00002 0.00181 0.00012 0.00193 3.11079 D7 3.10886 0.00002 0.00181 0.00012 0.00193 3.11079 D8 -0.01668 0.00001 0.00079 0.00051 0.00131 -0.01537 D9 0.13904 0.00001 -0.00488 -0.00121 -0.00609 0.13295 D10 -2.96295 -0.00003 -0.00693 -0.00254 -0.00946 -2.97241 D11 -3.04956 0.00002 -0.00361 -0.00020 -0.00382 -3.05337 D12 0.13164 -0.00002 -0.00566 -0.00154 -0.00719 0.12445 D13 -2.96295 -0.00003 -0.00693 -0.00254 -0.00946 -2.97241 D14 0.13164 -0.00002 -0.00566 -0.00154 -0.00719 0.12445 D15 0.13904 0.00001 -0.00488 -0.00121 -0.00609 0.13295 D16 -3.04956 0.00002 -0.00361 -0.00020 -0.00382 -3.05337 D17 -0.06840 0.00001 0.00260 0.00091 0.00351 -0.06488 D18 3.05385 0.00008 0.00377 0.00222 0.00599 3.05984 D19 3.11556 -0.00004 0.00043 -0.00051 -0.00008 3.11548 D20 -0.04538 0.00003 0.00159 0.00080 0.00239 -0.04299 D21 -0.19330 -0.00001 0.00721 0.00146 0.00866 -0.18464 D22 2.90700 0.00003 0.00931 0.00283 0.01214 2.91914 D23 2.90700 0.00003 0.00931 0.00283 0.01214 2.91914 D24 -0.27588 0.00007 0.01141 0.00420 0.01562 -0.26026 D25 -0.01736 -0.00001 -0.00013 0.00063 0.00050 -0.01686 D26 3.10796 0.00000 0.00091 0.00023 0.00114 3.10910 D27 -3.11039 -0.00002 -0.00143 -0.00040 -0.00184 -3.11223 D28 0.01493 -0.00001 -0.00040 -0.00080 -0.00120 0.01373 D29 3.05385 0.00008 0.00377 0.00222 0.00599 3.05984 D30 -0.04538 0.00003 0.00159 0.00080 0.00239 -0.04299 D31 -0.06840 0.00001 0.00260 0.00091 0.00351 -0.06488 D32 3.11556 -0.00004 0.00043 -0.00051 -0.00008 3.11548 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.033736 0.001800 NO RMS Displacement 0.008272 0.001200 NO Predicted change in Energy=-2.702425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839167 -0.721608 0.076126 2 6 0 -0.676360 -1.409611 0.121659 3 6 0 0.621979 0.748756 -0.000774 4 6 0 -0.676361 1.409611 -0.121649 5 6 0 -1.839168 0.721609 -0.076100 6 1 0 -2.789589 -1.244806 0.138664 7 1 0 -0.676906 -2.493475 0.208364 8 1 0 -0.676908 2.493475 -0.208354 9 1 0 -2.789590 1.244807 -0.138625 10 6 0 1.739984 1.496091 0.144760 11 1 0 1.690542 2.580637 0.112585 12 1 0 2.719375 1.060757 0.312915 13 6 0 1.739982 -1.496092 -0.144784 14 1 0 2.719370 -1.060758 -0.312952 15 1 0 1.690539 -2.580639 -0.112608 16 6 0 0.621979 -0.748757 0.000766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351866 0.000000 3 C 2.867948 2.521749 0.000000 4 C 2.435842 2.829701 1.461857 0.000000 5 C 1.451223 2.435842 2.462449 1.351866 0.000000 6 H 1.086714 2.119714 3.953799 3.402855 2.194586 7 H 2.123170 1.087327 3.498986 3.917012 3.430530 8 H 3.430530 3.917012 2.185004 1.087327 2.123170 9 H 2.194586 3.402855 3.450199 2.119714 1.086714 10 C 4.211084 3.779200 1.352636 2.432524 3.668642 11 H 4.833736 4.639438 2.123786 2.651112 3.993801 12 H 4.900327 4.203607 2.143552 3.441158 4.587665 13 C 3.668642 2.432524 2.511973 3.779200 4.211084 14 H 4.587665 3.441158 2.787624 4.203607 4.900327 15 H 3.993801 2.651113 3.498456 4.639438 4.833736 16 C 2.462449 1.461857 1.497513 2.521749 2.867948 6 7 8 9 10 6 H 0.000000 7 H 2.455089 0.000000 8 H 4.307968 5.004331 0.000000 9 H 2.505007 4.307968 2.455089 0.000000 10 C 5.294297 4.664980 2.638339 4.545382 0.000000 11 H 5.891203 5.600054 2.390694 4.681788 1.086150 12 H 5.974501 4.917136 3.722787 5.530503 1.084895 13 C 4.545382 2.638339 4.664980 5.294297 3.006159 14 H 5.530503 3.722787 4.917135 5.974501 2.776000 15 H 4.681788 2.390694 5.600054 5.891203 4.085144 16 C 3.450199 2.185004 3.498986 3.953799 2.511973 11 12 13 14 15 11 H 0.000000 12 H 1.846257 0.000000 13 C 4.085144 2.776000 0.000000 14 H 3.807799 2.211908 1.084895 0.000000 15 H 5.166186 3.807799 1.086150 1.846257 0.000000 16 C 3.498456 2.787624 1.352636 2.143552 2.123786 16 16 C 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 -1.839954 0.721819 -0.074085 2 6 0 -0.677147 1.409947 -0.117693 3 6 0 0.621193 -0.748755 -0.001334 4 6 0 -0.677147 -1.409947 0.117693 5 6 0 -1.839954 -0.721819 0.074085 6 1 0 -2.790376 1.245191 -0.135147 7 1 0 -0.677694 2.494051 -0.201353 8 1 0 -0.677694 -2.494051 0.201353 9 1 0 -2.790376 -1.245191 0.135147 10 6 0 1.739196 -1.495679 -0.148975 11 1 0 1.689754 -2.580311 -0.119847 12 1 0 2.718586 -1.059874 -0.315913 13 6 0 1.739197 1.495679 0.148975 14 1 0 2.718586 1.059874 0.315913 15 1 0 1.689754 2.580311 0.119847 16 6 0 0.621193 0.748755 0.001334 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1575717 2.3760652 1.3656757 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 324.0039243418 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. NBasis= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.606022279 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0100 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 0.000077636 -0.000108792 0.000000455 2 6 -0.000114525 -0.000071193 -0.000022796 3 6 0.000091074 -0.000333457 -0.000026761 4 6 -0.000114528 0.000071153 0.000022793 5 6 0.000077664 0.000108825 -0.000000460 6 1 -0.000003148 0.000017373 0.000002557 7 1 0.000017875 0.000008550 0.000006603 8 1 0.000017874 -0.000008549 -0.000006603 9 1 -0.000003157 -0.000017386 -0.000002556 10 6 -0.000073675 -0.000056735 -0.000013676 11 1 -0.000002306 0.000014822 0.000008595 12 1 0.000007051 0.000024804 -0.000003290 13 6 -0.000073664 0.000056701 0.000013682 14 1 0.000007046 -0.000024792 0.000003284 15 1 -0.000002320 -0.000014819 -0.000008594 16 6 0.000091101 0.000333495 0.000026764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333495 RMS 0.000083504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271277 RMS 0.000043546 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= -3.12D-06 DEPred=-2.70D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4853D-01 1.0166D-01 Trust test= 1.15D+00 RLast= 3.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.01362 0.01510 0.01725 0.01793 Eigenvalues --- 0.01942 0.01977 0.02120 0.02287 0.02331 Eigenvalues --- 0.02473 0.02474 0.02737 0.15470 0.15985 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16031 Eigenvalues --- 0.16199 0.21985 0.21999 0.24292 0.24677 Eigenvalues --- 0.24986 0.31712 0.31949 0.33589 0.33972 Eigenvalues --- 0.34218 0.34421 0.34757 0.34835 0.35049 Eigenvalues --- 0.35132 0.35378 0.36521 0.50791 0.51885 Eigenvalues --- 0.53274 0.58045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.58509757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35043 -0.21284 -0.29360 0.17176 -0.01574 Iteration 1 RMS(Cart)= 0.00330751 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55466 -0.00007 -0.00015 -0.00005 -0.00020 2.55446 R2 2.74241 0.00007 0.00015 0.00011 0.00026 2.74267 R3 2.05359 -0.00001 -0.00006 0.00004 -0.00002 2.05357 R4 2.05475 -0.00001 -0.00004 0.00001 -0.00002 2.05473 R5 2.76251 0.00005 0.00011 0.00014 0.00026 2.76276 R6 2.76251 0.00005 0.00011 0.00014 0.00026 2.76276 R7 2.55611 -0.00007 -0.00010 0.00000 -0.00010 2.55601 R8 2.82989 -0.00027 -0.00056 -0.00030 -0.00086 2.82903 R9 2.55466 -0.00007 -0.00015 -0.00005 -0.00020 2.55446 R10 2.05475 -0.00001 -0.00004 0.00001 -0.00002 2.05473 R11 2.05359 -0.00001 -0.00006 0.00004 -0.00002 2.05357 R12 2.05253 0.00001 0.00007 -0.00002 0.00005 2.05257 R13 2.05016 0.00000 -0.00027 0.00028 0.00001 2.05017 R14 2.05016 0.00000 -0.00027 0.00028 0.00001 2.05017 R15 2.05253 0.00001 0.00007 -0.00002 0.00005 2.05257 R16 2.55611 -0.00007 -0.00010 0.00000 -0.00010 2.55601 A1 2.10558 0.00000 -0.00014 0.00009 -0.00005 2.10553 A2 2.10054 0.00002 0.00000 0.00011 0.00011 2.10065 A3 2.07696 -0.00002 0.00014 -0.00020 -0.00005 2.07691 A4 2.10547 0.00004 -0.00006 0.00021 0.00015 2.10562 A5 2.13067 -0.00004 0.00030 -0.00019 0.00011 2.13079 A6 2.04616 0.00000 -0.00020 -0.00001 -0.00021 2.04595 A7 2.08658 -0.00008 -0.00055 -0.00021 -0.00075 2.08582 A8 2.03997 0.00004 0.00011 0.00016 0.00028 2.04025 A9 2.15603 0.00004 0.00045 0.00003 0.00049 2.15651 A10 2.13067 -0.00004 0.00030 -0.00019 0.00011 2.13079 A11 2.04616 0.00000 -0.00020 -0.00001 -0.00021 2.04595 A12 2.10547 0.00004 -0.00006 0.00021 0.00015 2.10562 A13 2.10558 0.00000 -0.00014 0.00009 -0.00005 2.10553 A14 2.07696 -0.00002 0.00014 -0.00020 -0.00005 2.07691 A15 2.10054 0.00002 0.00000 0.00011 0.00011 2.10065 A16 2.10700 -0.00002 -0.00033 0.00007 -0.00026 2.10674 A17 2.14258 0.00004 0.00067 -0.00008 0.00059 2.14317 A18 2.03349 -0.00002 -0.00034 0.00001 -0.00033 2.03316 A19 2.03349 -0.00002 -0.00034 0.00001 -0.00033 2.03316 A20 2.14258 0.00004 0.00067 -0.00008 0.00059 2.14317 A21 2.10700 -0.00002 -0.00033 0.00007 -0.00026 2.10674 A22 2.03997 0.00004 0.00011 0.00016 0.00028 2.04025 A23 2.08658 -0.00008 -0.00055 -0.00021 -0.00075 2.08582 A24 2.15603 0.00004 0.00045 0.00003 0.00049 2.15651 D1 -3.11223 -0.00001 -0.00059 -0.00044 -0.00103 -3.11325 D2 -0.01686 0.00000 0.00053 -0.00018 0.00035 -0.01651 D3 0.01373 0.00000 -0.00057 0.00013 -0.00044 0.01329 D4 3.10910 0.00001 0.00055 0.00038 0.00093 3.11003 D5 -0.04622 0.00001 0.00069 0.00058 0.00127 -0.04495 D6 3.11079 0.00000 0.00067 0.00002 0.00069 3.11149 D7 3.11079 0.00000 0.00067 0.00002 0.00069 3.11149 D8 -0.01537 0.00000 0.00066 -0.00054 0.00011 -0.01526 D9 0.13295 -0.00001 -0.00275 -0.00052 -0.00327 0.12968 D10 -2.97241 -0.00001 -0.00347 -0.00023 -0.00371 -2.97612 D11 -3.05337 0.00000 -0.00166 -0.00027 -0.00193 -3.05531 D12 0.12445 0.00000 -0.00239 0.00002 -0.00237 0.12208 D13 -2.97241 -0.00001 -0.00347 -0.00023 -0.00371 -2.97612 D14 0.12445 0.00000 -0.00239 0.00002 -0.00237 0.12208 D15 0.13295 -0.00001 -0.00275 -0.00052 -0.00327 0.12968 D16 -3.05337 0.00000 -0.00166 -0.00027 -0.00193 -3.05531 D17 -0.06488 0.00001 0.00125 0.00021 0.00147 -0.06341 D18 3.05984 0.00000 0.00178 -0.00022 0.00156 3.06140 D19 3.11548 0.00001 0.00048 0.00052 0.00101 3.11649 D20 -0.04299 0.00001 0.00101 0.00009 0.00110 -0.04189 D21 -0.18464 0.00001 0.00375 0.00084 0.00459 -0.18005 D22 2.91914 0.00000 0.00449 0.00053 0.00501 2.92416 D23 2.91914 0.00000 0.00449 0.00053 0.00501 2.92416 D24 -0.26026 0.00000 0.00522 0.00022 0.00544 -0.25481 D25 -0.01686 0.00000 0.00053 -0.00018 0.00035 -0.01651 D26 3.10910 0.00001 0.00055 0.00038 0.00093 3.11003 D27 -3.11223 -0.00001 -0.00059 -0.00044 -0.00103 -3.11325 D28 0.01373 0.00000 -0.00057 0.00013 -0.00044 0.01329 D29 3.05984 0.00000 0.00178 -0.00022 0.00156 3.06140 D30 -0.04299 0.00001 0.00101 0.00009 0.00110 -0.04189 D31 -0.06488 0.00001 0.00125 0.00021 0.00147 -0.06341 D32 3.11548 0.00001 0.00048 0.00052 0.00101 3.11649 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013085 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-3.953076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839273 -0.721859 0.074380 2 6 0 -0.676504 -1.409786 0.118965 3 6 0 0.622043 0.748527 -0.000928 4 6 0 -0.676505 1.409786 -0.118955 5 6 0 -1.839274 0.721860 -0.074354 6 1 0 -2.789714 -1.245155 0.135589 7 1 0 -0.676809 -2.493771 0.203990 8 1 0 -0.676810 2.493771 -0.203980 9 1 0 -2.789715 1.245156 -0.135549 10 6 0 1.740037 1.496408 0.141358 11 1 0 1.689571 2.580955 0.109919 12 1 0 2.720506 1.062137 0.305991 13 6 0 1.740035 -1.496409 -0.141382 14 1 0 2.720501 -1.062139 -0.306028 15 1 0 1.689569 -2.580956 -0.109942 16 6 0 0.622043 -0.748528 0.000919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.868063 2.521689 0.000000 4 C 2.435840 2.829592 1.461992 0.000000 5 C 1.451360 2.435840 2.462556 1.351763 0.000000 6 H 1.086703 2.119678 3.953921 3.402816 2.194666 7 H 2.123157 1.087315 3.498786 3.916893 3.430610 8 H 3.430610 3.916893 2.184978 1.087315 2.123157 9 H 2.194666 3.402816 3.450342 2.119678 1.086703 10 C 4.211491 3.779701 1.352584 2.432066 3.668504 11 H 4.833486 4.639440 2.123604 2.649969 3.992861 12 H 4.901823 4.205361 2.143851 3.441093 4.588250 13 C 3.668504 2.432066 2.511846 3.779701 4.211491 14 H 4.588250 3.441093 2.788391 4.205361 4.901823 15 H 3.992861 2.649969 3.498135 4.639440 4.833486 16 C 2.462556 1.461992 1.497056 2.521689 2.868063 6 7 8 9 10 6 H 0.000000 7 H 2.455216 0.000000 8 H 4.308043 5.004200 0.000000 9 H 2.505028 4.308043 2.455216 0.000000 10 C 5.294794 4.665469 2.637261 4.545158 0.000000 11 H 5.890991 5.600129 2.388702 4.680664 1.086175 12 H 5.976216 4.919007 3.721747 5.530912 1.084903 13 C 4.545158 2.637261 4.665469 5.294794 3.006143 14 H 5.530912 3.721747 4.919007 5.976216 2.776261 15 H 4.680664 2.388702 5.600129 5.890991 4.085412 16 C 3.450342 2.184978 3.498786 3.953921 2.511846 11 12 13 14 15 11 H 0.000000 12 H 1.846098 0.000000 13 C 4.085412 2.776261 0.000000 14 H 3.808931 2.210682 1.084903 0.000000 15 H 5.166590 3.808931 1.086175 1.846098 0.000000 16 C 3.498135 2.788391 1.352584 2.143851 2.123604 16 16 C 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 -1.840036 0.722065 -0.072340 2 6 0 -0.677267 1.410114 -0.115002 3 6 0 0.621280 -0.748527 -0.001178 4 6 0 -0.677267 -1.410114 0.115002 5 6 0 -1.840036 -0.722065 0.072340 6 1 0 -2.790477 1.245531 -0.132073 7 1 0 -0.677572 2.494334 -0.196983 8 1 0 -0.677572 -2.494334 0.196983 9 1 0 -2.790477 -1.245531 0.132073 10 6 0 1.739273 -1.496006 -0.145570 11 1 0 1.688807 -2.580636 -0.117176 12 1 0 2.719741 -1.061275 -0.308990 13 6 0 1.739273 1.496006 0.145570 14 1 0 2.719741 1.061275 0.308990 15 1 0 1.688807 2.580636 0.117176 16 6 0 0.621280 0.748527 0.001178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577951 2.3764364 1.3653943 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 324.0093370540 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. NBasis= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.606022695 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0100 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 0.000020528 -0.000010837 0.000011471 2 6 -0.000034751 -0.000025657 0.000009451 3 6 0.000009761 -0.000058812 0.000017536 4 6 -0.000034749 0.000025656 -0.000009445 5 6 0.000020527 0.000010835 -0.000011470 6 1 -0.000008562 0.000010320 -0.000002906 7 1 0.000006806 0.000005699 -0.000003940 8 1 0.000006806 -0.000005698 0.000003939 9 1 -0.000008561 -0.000010320 0.000002905 10 6 0.000011406 0.000027484 0.000006668 11 1 0.000005047 -0.000004352 -0.000002966 12 1 -0.000010239 0.000003100 -0.000002336 13 6 0.000011410 -0.000027486 -0.000006675 14 1 -0.000010244 -0.000003101 0.000002340 15 1 0.000005045 0.000004355 0.000002968 16 6 0.000009768 0.000058813 -0.000017541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058813 RMS 0.000018112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023513 RMS 0.000008788 Search for a local minimum. Step number 7 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 7 DE= -4.16D-07 DEPred=-3.95D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.01362 0.01509 0.01725 0.01850 Eigenvalues --- 0.01942 0.01978 0.02137 0.02286 0.02331 Eigenvalues --- 0.02473 0.02474 0.02805 0.14790 0.15973 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16041 Eigenvalues --- 0.16337 0.21439 0.22000 0.23182 0.24298 Eigenvalues --- 0.24986 0.30185 0.31712 0.33520 0.33973 Eigenvalues --- 0.34218 0.34412 0.34757 0.34848 0.35071 Eigenvalues --- 0.35132 0.35352 0.36508 0.50791 0.51886 Eigenvalues --- 0.52943 0.59787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.17029910D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98383 0.04593 -0.04395 0.00093 0.01326 Iteration 1 RMS(Cart)= 0.00021599 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00001 0.00000 -0.00002 -0.00002 2.55444 R2 2.74267 0.00000 0.00002 0.00000 0.00002 2.74269 R3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R4 2.05473 -0.00001 0.00000 -0.00001 -0.00002 2.05471 R5 2.76276 0.00002 0.00001 0.00005 0.00007 2.76283 R6 2.76276 0.00002 0.00001 0.00005 0.00007 2.76283 R7 2.55601 0.00002 -0.00001 0.00003 0.00003 2.55604 R8 2.82903 -0.00001 -0.00010 0.00000 -0.00010 2.82893 R9 2.55446 -0.00001 0.00000 -0.00002 -0.00002 2.55444 R10 2.05473 -0.00001 0.00000 -0.00001 -0.00002 2.05471 R11 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R12 2.05257 0.00000 0.00001 -0.00002 -0.00001 2.05256 R13 2.05017 -0.00001 -0.00001 -0.00002 -0.00003 2.05014 R14 2.05017 -0.00001 -0.00001 -0.00002 -0.00003 2.05014 R15 2.05257 0.00000 0.00001 -0.00002 -0.00001 2.05256 R16 2.55601 0.00002 -0.00001 0.00003 0.00003 2.55604 A1 2.10553 0.00001 0.00000 0.00002 0.00003 2.10556 A2 2.10065 0.00001 0.00001 0.00007 0.00008 2.10073 A3 2.07691 -0.00002 -0.00001 -0.00010 -0.00010 2.07681 A4 2.10562 0.00001 0.00002 0.00006 0.00008 2.10570 A5 2.13079 -0.00001 -0.00004 -0.00004 -0.00007 2.13072 A6 2.04595 0.00000 0.00002 -0.00003 -0.00001 2.04594 A7 2.08582 -0.00002 0.00003 -0.00010 -0.00007 2.08576 A8 2.04025 0.00000 0.00000 0.00000 0.00001 2.04026 A9 2.15651 0.00002 -0.00003 0.00010 0.00006 2.15658 A10 2.13079 -0.00001 -0.00004 -0.00004 -0.00007 2.13072 A11 2.04595 0.00000 0.00002 -0.00003 -0.00001 2.04594 A12 2.10562 0.00001 0.00002 0.00006 0.00008 2.10570 A13 2.10553 0.00001 0.00000 0.00002 0.00003 2.10556 A14 2.07691 -0.00002 -0.00001 -0.00010 -0.00010 2.07681 A15 2.10065 0.00001 0.00001 0.00007 0.00008 2.10073 A16 2.10674 0.00001 0.00000 0.00004 0.00004 2.10677 A17 2.14317 0.00000 0.00000 -0.00002 -0.00003 2.14315 A18 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 A19 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 A20 2.14317 0.00000 0.00000 -0.00002 -0.00003 2.14315 A21 2.10674 0.00001 0.00000 0.00004 0.00004 2.10677 A22 2.04025 0.00000 0.00000 0.00000 0.00001 2.04026 A23 2.08582 -0.00002 0.00003 -0.00010 -0.00007 2.08576 A24 2.15651 0.00002 -0.00003 0.00010 0.00006 2.15658 D1 -3.11325 0.00000 0.00003 0.00017 0.00020 -3.11305 D2 -0.01651 0.00000 -0.00003 0.00009 0.00006 -0.01646 D3 0.01329 0.00000 -0.00001 0.00003 0.00002 0.01331 D4 3.11003 0.00000 -0.00006 -0.00005 -0.00012 3.10991 D5 -0.04495 0.00000 -0.00009 -0.00016 -0.00025 -0.04520 D6 3.11149 0.00000 -0.00006 -0.00002 -0.00008 3.11141 D7 3.11149 0.00000 -0.00006 -0.00002 -0.00008 3.11141 D8 -0.01526 0.00000 -0.00002 0.00012 0.00009 -0.01517 D9 0.12968 0.00000 0.00026 0.00005 0.00031 0.12999 D10 -2.97612 0.00000 0.00027 -0.00009 0.00018 -2.97594 D11 -3.05531 0.00000 0.00021 -0.00003 0.00018 -3.05513 D12 0.12208 0.00000 0.00021 -0.00017 0.00005 0.12212 D13 -2.97612 0.00000 0.00027 -0.00009 0.00018 -2.97594 D14 0.12208 0.00000 0.00021 -0.00017 0.00005 0.12212 D15 0.12968 0.00000 0.00026 0.00005 0.00031 0.12999 D16 -3.05531 0.00000 0.00021 -0.00003 0.00018 -3.05513 D17 -0.06341 0.00000 -0.00011 0.00002 -0.00009 -0.06351 D18 3.06140 0.00000 -0.00005 0.00010 0.00005 3.06145 D19 3.11649 -0.00001 -0.00011 -0.00013 -0.00023 3.11625 D20 -0.04189 0.00000 -0.00005 -0.00004 -0.00009 -0.04198 D21 -0.18005 -0.00001 -0.00037 -0.00012 -0.00049 -0.18054 D22 2.92416 0.00000 -0.00037 0.00002 -0.00035 2.92381 D23 2.92416 0.00000 -0.00037 0.00002 -0.00035 2.92381 D24 -0.25481 0.00000 -0.00038 0.00016 -0.00022 -0.25503 D25 -0.01651 0.00000 -0.00003 0.00009 0.00006 -0.01646 D26 3.11003 0.00000 -0.00006 -0.00005 -0.00012 3.10991 D27 -3.11325 0.00000 0.00003 0.00017 0.00020 -3.11305 D28 0.01329 0.00000 -0.00001 0.00003 0.00002 0.01331 D29 3.06140 0.00000 -0.00005 0.00010 0.00005 3.06145 D30 -0.04189 0.00000 -0.00005 -0.00004 -0.00009 -0.04198 D31 -0.06341 0.00000 -0.00011 0.00002 -0.00009 -0.06351 D32 3.11649 -0.00001 -0.00011 -0.00013 -0.00023 3.11625 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.709846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,16) 1.462 -DE/DX = 0.0 ! ! R6 R(3,4) 1.462 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3526 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4971 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3518 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0849 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0862 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3526 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.638 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3584 -DE/DX = 0.0 ! ! A3 A(5,1,6) 118.9981 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6432 -DE/DX = 0.0 ! ! A5 A(1,2,16) 122.0851 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.2244 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.509 -DE/DX = 0.0 ! ! A8 A(4,3,16) 116.8977 -DE/DX = 0.0 ! ! A9 A(10,3,16) 123.5592 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.0851 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.2244 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.6432 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.638 -DE/DX = 0.0 ! ! A14 A(1,5,9) 118.9981 -DE/DX = 0.0 ! ! A15 A(4,5,9) 120.3584 -DE/DX = 0.0 ! ! A16 A(3,10,11) 120.7071 -DE/DX = 0.0 ! ! A17 A(3,10,12) 122.7947 -DE/DX = 0.0 ! ! A18 A(11,10,12) 116.4916 -DE/DX = 0.0 ! ! A19 A(14,13,15) 116.4916 -DE/DX = 0.0 ! ! A20 A(14,13,16) 122.7947 -DE/DX = 0.0 ! ! A21 A(15,13,16) 120.7071 -DE/DX = 0.0 ! ! A22 A(2,16,3) 116.8977 -DE/DX = 0.0 ! ! A23 A(2,16,13) 119.509 -DE/DX = 0.0 ! ! A24 A(3,16,13) 123.5592 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.3762 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -0.9461 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.7616 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) 178.1917 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -2.5756 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.275 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 178.275 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.8744 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) 7.4301 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -170.5191 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) -175.0563 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 6.9944 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -170.5191 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 6.9944 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 7.4301 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -175.0563 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -3.6333 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 175.4051 -DE/DX = 0.0 ! ! D19 D(16,3,10,11) 178.5615 -DE/DX = 0.0 ! ! D20 D(16,3,10,12) -2.4002 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) -10.3163 -DE/DX = 0.0 ! ! D22 D(4,3,16,13) 167.542 -DE/DX = 0.0 ! ! D23 D(10,3,16,2) 167.542 -DE/DX = 0.0 ! ! D24 D(10,3,16,13) -14.5998 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -0.9461 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 178.1917 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) -178.3762 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.7616 -DE/DX = 0.0 ! ! D29 D(14,13,16,2) 175.4051 -DE/DX = 0.0 ! ! D30 D(14,13,16,3) -2.4002 -DE/DX = 0.0 ! ! D31 D(15,13,16,2) -3.6333 -DE/DX = 0.0 ! ! D32 D(15,13,16,3) 178.5615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839273 -0.721859 0.074380 2 6 0 -0.676504 -1.409786 0.118965 3 6 0 0.622043 0.748527 -0.000928 4 6 0 -0.676505 1.409786 -0.118955 5 6 0 -1.839274 0.721860 -0.074354 6 1 0 -2.789714 -1.245155 0.135589 7 1 0 -0.676809 -2.493771 0.203990 8 1 0 -0.676810 2.493771 -0.203980 9 1 0 -2.789715 1.245156 -0.135549 10 6 0 1.740037 1.496408 0.141358 11 1 0 1.689571 2.580955 0.109919 12 1 0 2.720506 1.062137 0.305991 13 6 0 1.740035 -1.496409 -0.141382 14 1 0 2.720501 -1.062139 -0.306028 15 1 0 1.689569 -2.580956 -0.109942 16 6 0 0.622043 -0.748528 0.000919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.868063 2.521689 0.000000 4 C 2.435840 2.829592 1.461992 0.000000 5 C 1.451360 2.435840 2.462556 1.351763 0.000000 6 H 1.086703 2.119678 3.953921 3.402816 2.194666 7 H 2.123157 1.087315 3.498786 3.916893 3.430610 8 H 3.430610 3.916893 2.184978 1.087315 2.123157 9 H 2.194666 3.402816 3.450342 2.119678 1.086703 10 C 4.211491 3.779701 1.352584 2.432066 3.668504 11 H 4.833486 4.639440 2.123604 2.649969 3.992861 12 H 4.901823 4.205361 2.143851 3.441093 4.588250 13 C 3.668504 2.432066 2.511846 3.779701 4.211491 14 H 4.588250 3.441093 2.788391 4.205361 4.901823 15 H 3.992861 2.649969 3.498135 4.639440 4.833486 16 C 2.462556 1.461992 1.497056 2.521689 2.868063 6 7 8 9 10 6 H 0.000000 7 H 2.455216 0.000000 8 H 4.308043 5.004200 0.000000 9 H 2.505028 4.308043 2.455216 0.000000 10 C 5.294794 4.665469 2.637261 4.545158 0.000000 11 H 5.890991 5.600129 2.388702 4.680664 1.086175 12 H 5.976216 4.919007 3.721747 5.530912 1.084903 13 C 4.545158 2.637261 4.665469 5.294794 3.006143 14 H 5.530912 3.721747 4.919007 5.976216 2.776261 15 H 4.680664 2.388702 5.600129 5.890991 4.085412 16 C 3.450342 2.184978 3.498786 3.953921 2.511846 11 12 13 14 15 11 H 0.000000 12 H 1.846098 0.000000 13 C 4.085412 2.776261 0.000000 14 H 3.808931 2.210682 1.084903 0.000000 15 H 5.166590 3.808931 1.086175 1.846098 0.000000 16 C 3.498135 2.788391 1.352584 2.143851 2.123604 16 16 C 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 -1.840036 0.722065 -0.072340 2 6 0 -0.677267 1.410114 -0.115002 3 6 0 0.621280 -0.748527 -0.001178 4 6 0 -0.677267 -1.410114 0.115002 5 6 0 -1.840036 -0.722065 0.072340 6 1 0 -2.790477 1.245531 -0.132073 7 1 0 -0.677572 2.494334 -0.196983 8 1 0 -0.677572 -2.494334 0.196983 9 1 0 -2.790477 -1.245531 0.132073 10 6 0 1.739273 -1.496006 -0.145570 11 1 0 1.688807 -2.580636 -0.117176 12 1 0 2.719741 -1.061275 -0.308990 13 6 0 1.739273 1.496006 0.145570 14 1 0 2.719741 1.061275 0.308990 15 1 0 1.688807 2.580636 0.117176 16 6 0 0.621280 0.748527 0.001178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577951 2.3764364 1.3653943 ********************************************************************** 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 -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58684 -0.56054 Alpha occ. eigenvalues -- -0.49826 -0.47822 -0.46420 -0.42154 -0.41540 Alpha occ. eigenvalues -- -0.40489 -0.38452 -0.36983 -0.34687 -0.32998 Alpha occ. eigenvalues -- -0.28295 -0.27843 -0.18927 Alpha virt. eigenvalues -- -0.06653 0.02877 0.04565 0.10041 0.11521 Alpha virt. eigenvalues -- 0.12200 0.15883 0.16990 0.17012 0.18279 Alpha virt. eigenvalues -- 0.20002 0.20753 0.24475 0.29509 0.32646 Alpha virt. eigenvalues -- 0.33067 0.35577 0.41009 0.48595 0.48682 Alpha virt. eigenvalues -- 0.50155 0.51365 0.52516 0.56315 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58598 0.60648 0.62900 0.63485 Alpha virt. eigenvalues -- 0.63936 0.65995 0.67029 0.68148 0.68814 Alpha virt. eigenvalues -- 0.71239 0.81266 0.82446 0.82679 0.83666 Alpha virt. eigenvalues -- 0.85092 0.86721 0.90531 0.93198 0.94546 Alpha virt. eigenvalues -- 0.94723 0.96992 0.98523 1.04312 1.05686 Alpha virt. eigenvalues -- 1.08983 1.12084 1.14671 1.19172 1.22720 Alpha virt. eigenvalues -- 1.27793 1.31063 1.32732 1.38463 1.40503 Alpha virt. eigenvalues -- 1.46538 1.48524 1.50966 1.53287 1.54297 Alpha virt. eigenvalues -- 1.65505 1.70606 1.72443 1.73082 1.84939 Alpha virt. eigenvalues -- 1.85122 1.89028 1.92040 1.96841 1.97363 Alpha virt. eigenvalues -- 1.98483 2.05706 2.08071 2.13874 2.17082 Alpha virt. eigenvalues -- 2.19996 2.21003 2.27042 2.29764 2.32009 Alpha virt. eigenvalues -- 2.34846 2.36817 2.37845 2.49807 2.55842 Alpha virt. eigenvalues -- 2.60586 2.61769 2.66903 2.70824 2.78745 Alpha virt. eigenvalues -- 2.82603 2.83510 2.94734 3.16722 3.36310 Alpha virt. eigenvalues -- 4.06312 4.09945 4.13077 4.15890 4.17713 Alpha virt. eigenvalues -- 4.36569 4.40638 4.70486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908688 0.579830 -0.032806 -0.024292 0.437684 0.356418 2 C 0.579830 5.034116 -0.013522 -0.058749 -0.024292 -0.037337 3 C -0.032806 -0.013522 4.627178 0.404217 -0.015212 0.000713 4 C -0.024292 -0.058749 0.404217 5.034116 0.579830 0.004489 5 C 0.437684 -0.024292 -0.015212 0.579830 4.908688 -0.042458 6 H 0.356418 -0.037337 0.000713 0.004489 -0.042458 0.594712 7 H -0.044000 0.355574 0.004437 0.000303 0.004669 -0.006330 8 H 0.004669 0.000303 -0.041486 0.355574 -0.044000 -0.000183 9 H -0.042458 0.004489 0.003631 -0.037337 0.356418 -0.004483 10 C -0.000536 0.011577 0.582647 -0.083183 0.008274 0.000007 11 H 0.000021 -0.000190 -0.020727 -0.008591 0.000209 0.000000 12 H 0.000017 -0.000098 -0.013131 0.005315 -0.000275 0.000000 13 C 0.008274 -0.083183 -0.063016 0.011577 -0.000536 -0.000224 14 H -0.000275 0.005315 -0.010036 -0.000098 0.000017 0.000003 15 H 0.000209 -0.008591 0.004347 -0.000190 0.000021 -0.000018 16 C -0.015212 0.404217 0.397827 -0.013522 -0.032806 0.003631 7 8 9 10 11 12 1 C -0.044000 0.004669 -0.042458 -0.000536 0.000021 0.000017 2 C 0.355574 0.000303 0.004489 0.011577 -0.000190 -0.000098 3 C 0.004437 -0.041486 0.003631 0.582647 -0.020727 -0.013131 4 C 0.000303 0.355574 -0.037337 -0.083183 -0.008591 0.005315 5 C 0.004669 -0.044000 0.356418 0.008274 0.000209 -0.000275 6 H -0.006330 -0.000183 -0.004483 0.000007 0.000000 0.000000 7 H 0.600554 0.000017 -0.000183 -0.000123 0.000002 -0.000009 8 H 0.000017 0.600554 -0.006330 -0.009939 0.007442 0.000034 9 H -0.000183 -0.006330 0.594712 -0.000224 -0.000018 0.000003 10 C -0.000123 -0.009939 -0.000224 5.316582 0.353278 0.343725 11 H 0.000002 0.007442 -0.000018 0.353278 0.558362 -0.040328 12 H -0.000009 0.000034 0.000003 0.343725 -0.040328 0.557105 13 C -0.009939 -0.000123 0.000007 -0.034013 0.000161 0.006530 14 H 0.000034 -0.000009 0.000000 0.006530 -0.000127 0.005029 15 H 0.007442 0.000002 0.000000 0.000161 0.000003 -0.000127 16 C -0.041486 0.004437 0.000713 -0.063016 0.004347 -0.010036 13 14 15 16 1 C 0.008274 -0.000275 0.000209 -0.015212 2 C -0.083183 0.005315 -0.008591 0.404217 3 C -0.063016 -0.010036 0.004347 0.397827 4 C 0.011577 -0.000098 -0.000190 -0.013522 5 C -0.000536 0.000017 0.000021 -0.032806 6 H -0.000224 0.000003 -0.000018 0.003631 7 H -0.009939 0.000034 0.007442 -0.041486 8 H -0.000123 -0.000009 0.000002 0.004437 9 H 0.000007 0.000000 0.000000 0.000713 10 C -0.034013 0.006530 0.000161 -0.063016 11 H 0.000161 -0.000127 0.000003 0.004347 12 H 0.006530 0.005029 -0.000127 -0.010036 13 C 5.316582 0.343725 0.353278 0.582647 14 H 0.343725 0.557105 -0.040328 -0.013131 15 H 0.353278 -0.040328 0.558362 -0.020727 16 C 0.582647 -0.013131 -0.020727 4.627178 Mulliken charges: 1 1 C -0.136232 2 C -0.169459 3 C 0.184940 4 C -0.169459 5 C -0.136232 6 H 0.131058 7 H 0.129038 8 H 0.129038 9 H 0.131058 10 C -0.431746 11 H 0.146155 12 H 0.146245 13 C -0.431746 14 H 0.146245 15 H 0.146155 16 C 0.184940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005173 2 C -0.040421 3 C 0.184940 4 C -0.040421 5 C -0.005173 10 C -0.139345 13 C -0.139345 16 C 0.184940 Electronic spatial extent (au): = 885.6898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2620 YY= -42.4381 ZZ= -51.4248 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1130 YY= 2.9369 ZZ= -6.0498 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9213 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3817 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2520 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8254 YYYY= -463.2037 ZZZZ= -57.7709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9437 ZZZX= 0.0000 ZZZY= -0.4344 XXYY= -185.5303 XXZZ= -129.5888 YYZZ= -103.6300 XXYZ= 0.4844 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240093370540D+02 E-N=-1.364263304389D+03 KE= 3.065427259700D+02 1\1\GINC-CX1-1-12-3\FOpt\RB3LYP\6-31G(d)\C8H8\SCAN-USER-1\24-Nov-2016\ 0\\# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine\\Title Card Required\\0,1\C,-1.8392730691,-0.7218589917,0.074 3799905\C,-0.6765042151,-1.4097858148,0.11896516\C,0.6220431123,0.7485 271657,-0.0009275791\C,-0.676505102,1.4097859717,-0.1189552722\C,-1.83 92737104,0.7218597832,-0.0743539739\H,-2.7897137324,-1.2451551193,0.13 55885829\H,-0.6768087821,-2.4937711245,0.2039899325\H,-0.6768102613,2. 4937712787,-0.2039800389\H,-2.7897149401,1.2451564257,-0.1355493753\C, 1.7400373124,1.4964081087,0.1413582053\H,1.6895714951,2.5809545992,0.1 099192269\H,2.7205059118,1.0621370185,0.305990928\C,1.7400345519,-1.49 64092348,-0.1413818271\H,2.7205010888,-1.0621386518,-0.3060282292\H,1. 6895686238,-2.5809557077,-0.1099422268\C,0.6220427162,-0.7485277068,0. 0009194963\\Version=ES64L-G09RevD.01\State=1-A\HF=-309.6060227\RMSD=5. 746e-09\RMSF=1.811e-05\Dipole=-0.0524377,0.,0.0000003\Quadrupole=2.314 4034,2.1818684,-4.4962718,-0.000002,-0.0000475,-0.2977188\PG=C01 [X(C8 H8)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 10 minutes 16.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 18:03:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=-5,75=-5,116=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8392730691,-0.7218589917,0.0743799905 C,0,-0.6765042151,-1.4097858148,0.11896516 C,0,0.6220431123,0.7485271657,-0.0009275791 C,0,-0.676505102,1.4097859717,-0.1189552722 C,0,-1.8392737104,0.7218597832,-0.0743539739 H,0,-2.7897137324,-1.2451551193,0.1355885829 H,0,-0.6768087821,-2.4937711245,0.2039899325 H,0,-0.6768102613,2.4937712787,-0.2039800389 H,0,-2.7897149401,1.2451564257,-0.1355493753 C,0,1.7400373124,1.4964081087,0.1413582053 H,0,1.6895714951,2.5809545992,0.1099192269 H,0,2.7205059118,1.0621370185,0.305990928 C,0,1.7400345519,-1.4964092348,-0.1413818271 H,0,2.7205010888,-1.0621386518,-0.3060282292 H,0,1.6895686238,-2.5809557077,-0.1099422268 C,0,0.6220427162,-0.7485277068,0.0009194963 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4514 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.462 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.462 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3526 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4971 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3518 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3526 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.638 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.3584 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 118.9981 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6432 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 122.0851 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.2244 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.509 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 116.8977 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 123.5592 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.0851 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.2244 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.6432 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.638 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 118.9981 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 120.3584 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 120.7071 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 122.7947 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 116.4916 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 116.4916 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 122.7947 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 120.7071 calculate D2E/DX2 analytically ! ! A22 A(2,16,3) 116.8977 calculate D2E/DX2 analytically ! ! A23 A(2,16,13) 119.509 calculate D2E/DX2 analytically ! ! A24 A(3,16,13) 123.5592 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.3762 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -0.9461 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.7616 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) 178.1917 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -2.5756 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 178.275 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 178.275 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.8744 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) 7.4301 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -170.5191 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) -175.0563 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 6.9944 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -170.5191 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 6.9944 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 7.4301 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -175.0563 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -3.6333 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 175.4051 calculate D2E/DX2 analytically ! ! D19 D(16,3,10,11) 178.5615 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,12) -2.4002 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) -10.3163 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,13) 167.542 calculate D2E/DX2 analytically ! ! D23 D(10,3,16,2) 167.542 calculate D2E/DX2 analytically ! ! D24 D(10,3,16,13) -14.5998 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -0.9461 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 178.1917 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) -178.3762 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.7616 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,2) 175.4051 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,3) -2.4002 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,2) -3.6333 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,3) 178.5615 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 -1.839273 -0.721859 0.074380 2 6 0 -0.676504 -1.409786 0.118965 3 6 0 0.622043 0.748527 -0.000928 4 6 0 -0.676505 1.409786 -0.118955 5 6 0 -1.839274 0.721860 -0.074354 6 1 0 -2.789714 -1.245155 0.135589 7 1 0 -0.676809 -2.493771 0.203990 8 1 0 -0.676810 2.493771 -0.203980 9 1 0 -2.789715 1.245156 -0.135549 10 6 0 1.740037 1.496408 0.141358 11 1 0 1.689571 2.580955 0.109919 12 1 0 2.720506 1.062137 0.305991 13 6 0 1.740035 -1.496409 -0.141382 14 1 0 2.720501 -1.062139 -0.306028 15 1 0 1.689569 -2.580956 -0.109942 16 6 0 0.622043 -0.748528 0.000919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.868063 2.521689 0.000000 4 C 2.435840 2.829592 1.461992 0.000000 5 C 1.451360 2.435840 2.462556 1.351763 0.000000 6 H 1.086703 2.119678 3.953921 3.402816 2.194666 7 H 2.123157 1.087315 3.498786 3.916893 3.430610 8 H 3.430610 3.916893 2.184978 1.087315 2.123157 9 H 2.194666 3.402816 3.450342 2.119678 1.086703 10 C 4.211491 3.779701 1.352584 2.432066 3.668504 11 H 4.833486 4.639440 2.123604 2.649969 3.992861 12 H 4.901823 4.205361 2.143851 3.441093 4.588250 13 C 3.668504 2.432066 2.511846 3.779701 4.211491 14 H 4.588250 3.441093 2.788391 4.205361 4.901823 15 H 3.992861 2.649969 3.498135 4.639440 4.833486 16 C 2.462556 1.461992 1.497056 2.521689 2.868063 6 7 8 9 10 6 H 0.000000 7 H 2.455216 0.000000 8 H 4.308043 5.004200 0.000000 9 H 2.505028 4.308043 2.455216 0.000000 10 C 5.294794 4.665469 2.637261 4.545158 0.000000 11 H 5.890991 5.600129 2.388702 4.680664 1.086175 12 H 5.976216 4.919007 3.721747 5.530912 1.084903 13 C 4.545158 2.637261 4.665469 5.294794 3.006143 14 H 5.530912 3.721747 4.919007 5.976216 2.776261 15 H 4.680664 2.388702 5.600129 5.890991 4.085412 16 C 3.450342 2.184978 3.498786 3.953921 2.511846 11 12 13 14 15 11 H 0.000000 12 H 1.846098 0.000000 13 C 4.085412 2.776261 0.000000 14 H 3.808931 2.210682 1.084903 0.000000 15 H 5.166590 3.808931 1.086175 1.846098 0.000000 16 C 3.498135 2.788391 1.352584 2.143851 2.123604 16 16 C 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 -1.840036 0.722065 -0.072340 2 6 0 -0.677267 1.410114 -0.115002 3 6 0 0.621280 -0.748527 -0.001178 4 6 0 -0.677267 -1.410114 0.115002 5 6 0 -1.840036 -0.722065 0.072340 6 1 0 -2.790477 1.245531 -0.132073 7 1 0 -0.677572 2.494334 -0.196983 8 1 0 -0.677572 -2.494334 0.196983 9 1 0 -2.790477 -1.245531 0.132073 10 6 0 1.739273 -1.496006 -0.145570 11 1 0 1.688807 -2.580636 -0.117176 12 1 0 2.719741 -1.061275 -0.308990 13 6 0 1.739273 1.496006 0.145570 14 1 0 2.719741 1.061275 0.308990 15 1 0 1.688807 2.580636 0.117176 16 6 0 0.621280 0.748527 0.001178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577951 2.3764364 1.3653943 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 324.0093370540 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. NBasis= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760352. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.606022695 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0100 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 0.11048850D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=44690558. 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= 2.29D+02 1.33D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.93D-15 1.96D-09 XBig12= 2.48D+01 1.06D+00. 48 vectors produced by pass 2 Test12= 5.93D-15 1.96D-09 XBig12= 2.97D-01 1.53D-01. 48 vectors produced by pass 3 Test12= 5.93D-15 1.96D-09 XBig12= 4.81D-04 4.12D-03. 48 vectors produced by pass 4 Test12= 5.93D-15 1.96D-09 XBig12= 5.16D-07 1.13D-04. 29 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 4.05D-10 3.08D-06. 3 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 4.10D-13 9.42D-08. 2 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 3.36D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 51 vectors. Isotropic polarizability for W= 0.000000 83.71 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 -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58684 -0.56054 Alpha occ. eigenvalues -- -0.49826 -0.47822 -0.46420 -0.42154 -0.41540 Alpha occ. eigenvalues -- -0.40489 -0.38452 -0.36983 -0.34687 -0.32998 Alpha occ. eigenvalues -- -0.28295 -0.27843 -0.18927 Alpha virt. eigenvalues -- -0.06653 0.02877 0.04565 0.10041 0.11521 Alpha virt. eigenvalues -- 0.12200 0.15883 0.16990 0.17012 0.18279 Alpha virt. eigenvalues -- 0.20002 0.20753 0.24475 0.29509 0.32646 Alpha virt. eigenvalues -- 0.33067 0.35577 0.41009 0.48595 0.48682 Alpha virt. eigenvalues -- 0.50155 0.51365 0.52516 0.56315 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58598 0.60648 0.62900 0.63485 Alpha virt. eigenvalues -- 0.63936 0.65995 0.67029 0.68148 0.68814 Alpha virt. eigenvalues -- 0.71239 0.81266 0.82446 0.82679 0.83666 Alpha virt. eigenvalues -- 0.85092 0.86721 0.90531 0.93198 0.94546 Alpha virt. eigenvalues -- 0.94723 0.96992 0.98523 1.04312 1.05686 Alpha virt. eigenvalues -- 1.08983 1.12084 1.14671 1.19172 1.22720 Alpha virt. eigenvalues -- 1.27793 1.31063 1.32732 1.38463 1.40503 Alpha virt. eigenvalues -- 1.46538 1.48524 1.50966 1.53287 1.54297 Alpha virt. eigenvalues -- 1.65505 1.70606 1.72443 1.73082 1.84939 Alpha virt. eigenvalues -- 1.85122 1.89028 1.92040 1.96841 1.97363 Alpha virt. eigenvalues -- 1.98483 2.05706 2.08071 2.13874 2.17082 Alpha virt. eigenvalues -- 2.19996 2.21003 2.27042 2.29764 2.32009 Alpha virt. eigenvalues -- 2.34846 2.36817 2.37845 2.49807 2.55842 Alpha virt. eigenvalues -- 2.60586 2.61769 2.66903 2.70824 2.78745 Alpha virt. eigenvalues -- 2.82603 2.83510 2.94734 3.16722 3.36310 Alpha virt. eigenvalues -- 4.06312 4.09945 4.13077 4.15890 4.17713 Alpha virt. eigenvalues -- 4.36569 4.40638 4.70486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908688 0.579830 -0.032806 -0.024292 0.437684 0.356418 2 C 0.579830 5.034116 -0.013522 -0.058749 -0.024292 -0.037337 3 C -0.032806 -0.013522 4.627177 0.404217 -0.015212 0.000713 4 C -0.024292 -0.058749 0.404217 5.034116 0.579830 0.004489 5 C 0.437684 -0.024292 -0.015212 0.579830 4.908688 -0.042458 6 H 0.356418 -0.037337 0.000713 0.004489 -0.042458 0.594712 7 H -0.044000 0.355574 0.004437 0.000303 0.004669 -0.006330 8 H 0.004669 0.000303 -0.041486 0.355574 -0.044000 -0.000183 9 H -0.042458 0.004489 0.003631 -0.037337 0.356418 -0.004483 10 C -0.000536 0.011577 0.582647 -0.083183 0.008274 0.000007 11 H 0.000021 -0.000190 -0.020727 -0.008591 0.000209 0.000000 12 H 0.000017 -0.000098 -0.013131 0.005315 -0.000275 0.000000 13 C 0.008274 -0.083183 -0.063016 0.011577 -0.000536 -0.000224 14 H -0.000275 0.005315 -0.010036 -0.000098 0.000017 0.000003 15 H 0.000209 -0.008591 0.004347 -0.000190 0.000021 -0.000018 16 C -0.015212 0.404217 0.397827 -0.013522 -0.032806 0.003631 7 8 9 10 11 12 1 C -0.044000 0.004669 -0.042458 -0.000536 0.000021 0.000017 2 C 0.355574 0.000303 0.004489 0.011577 -0.000190 -0.000098 3 C 0.004437 -0.041486 0.003631 0.582647 -0.020727 -0.013131 4 C 0.000303 0.355574 -0.037337 -0.083183 -0.008591 0.005315 5 C 0.004669 -0.044000 0.356418 0.008274 0.000209 -0.000275 6 H -0.006330 -0.000183 -0.004483 0.000007 0.000000 0.000000 7 H 0.600554 0.000017 -0.000183 -0.000123 0.000002 -0.000009 8 H 0.000017 0.600554 -0.006330 -0.009939 0.007442 0.000034 9 H -0.000183 -0.006330 0.594712 -0.000224 -0.000018 0.000003 10 C -0.000123 -0.009939 -0.000224 5.316582 0.353278 0.343725 11 H 0.000002 0.007442 -0.000018 0.353278 0.558362 -0.040328 12 H -0.000009 0.000034 0.000003 0.343725 -0.040328 0.557105 13 C -0.009939 -0.000123 0.000007 -0.034013 0.000161 0.006530 14 H 0.000034 -0.000009 0.000000 0.006530 -0.000127 0.005029 15 H 0.007442 0.000002 0.000000 0.000161 0.000003 -0.000127 16 C -0.041486 0.004437 0.000713 -0.063016 0.004347 -0.010036 13 14 15 16 1 C 0.008274 -0.000275 0.000209 -0.015212 2 C -0.083183 0.005315 -0.008591 0.404217 3 C -0.063016 -0.010036 0.004347 0.397827 4 C 0.011577 -0.000098 -0.000190 -0.013522 5 C -0.000536 0.000017 0.000021 -0.032806 6 H -0.000224 0.000003 -0.000018 0.003631 7 H -0.009939 0.000034 0.007442 -0.041486 8 H -0.000123 -0.000009 0.000002 0.004437 9 H 0.000007 0.000000 0.000000 0.000713 10 C -0.034013 0.006530 0.000161 -0.063016 11 H 0.000161 -0.000127 0.000003 0.004347 12 H 0.006530 0.005029 -0.000127 -0.010036 13 C 5.316582 0.343725 0.353278 0.582647 14 H 0.343725 0.557105 -0.040328 -0.013131 15 H 0.353278 -0.040328 0.558362 -0.020727 16 C 0.582647 -0.013131 -0.020727 4.627177 Mulliken charges: 1 1 C -0.136232 2 C -0.169459 3 C 0.184940 4 C -0.169459 5 C -0.136232 6 H 0.131058 7 H 0.129038 8 H 0.129038 9 H 0.131058 10 C -0.431746 11 H 0.146155 12 H 0.146245 13 C -0.431746 14 H 0.146245 15 H 0.146155 16 C 0.184940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005173 2 C -0.040421 3 C 0.184940 4 C -0.040421 5 C -0.005173 10 C -0.139345 13 C -0.139345 16 C 0.184940 APT charges: 1 1 C 0.015566 2 C -0.008871 3 C 0.035920 4 C -0.008872 5 C 0.015566 6 H 0.009428 7 H 0.012551 8 H 0.012551 9 H 0.009428 10 C -0.129438 11 H 0.034385 12 H 0.030459 13 C -0.129438 14 H 0.030459 15 H 0.034385 16 C 0.035920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024994 2 C 0.003679 3 C 0.035920 4 C 0.003679 5 C 0.024995 10 C -0.064594 13 C -0.064594 16 C 0.035920 Electronic spatial extent (au): = 885.6898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2620 YY= -42.4381 ZZ= -51.4248 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1130 YY= 2.9369 ZZ= -6.0498 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9213 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3817 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2520 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8254 YYYY= -463.2038 ZZZZ= -57.7709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9437 ZZZX= 0.0000 ZZZY= -0.4344 XXYY= -185.5303 XXZZ= -129.5888 YYZZ= -103.6300 XXYZ= 0.4844 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240093370540D+02 E-N=-1.364263303303D+03 KE= 3.065427257437D+02 Exact polarizability: 114.606 0.000 107.872 0.000 0.507 28.650 Approx polarizability: 196.903 0.000 190.651 0.000 2.938 43.795 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1334 -1.8961 -0.0007 -0.0003 0.0006 3.5156 Low frequencies --- 57.7040 238.3519 362.4466 Diagonal vibrational polarizability: 0.9761184 1.5641359 6.7298471 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 -- 57.7040 238.3519 362.4466 Red. masses -- 3.1593 3.5711 2.5475 Frc consts -- 0.0062 0.1195 0.1972 IR Inten -- 0.0235 1.3370 1.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 -0.01 0.03 0.17 -0.02 0.01 0.03 2 6 -0.01 0.01 0.18 0.00 0.00 -0.18 -0.03 0.03 -0.01 3 6 0.00 0.00 0.00 0.01 -0.02 -0.18 -0.06 0.01 0.03 4 6 -0.01 -0.01 -0.18 0.00 0.00 -0.18 -0.03 -0.03 0.01 5 6 -0.01 -0.01 -0.12 0.01 0.03 0.17 -0.02 -0.01 -0.03 6 1 -0.01 0.02 0.22 -0.01 0.04 0.35 -0.03 -0.01 0.08 7 1 -0.01 0.02 0.31 0.01 -0.01 -0.28 -0.03 0.04 0.02 8 1 -0.01 -0.02 -0.31 -0.01 -0.01 -0.28 -0.03 -0.04 -0.02 9 1 -0.01 -0.02 -0.22 0.01 0.04 0.35 -0.03 0.01 -0.08 10 6 0.02 -0.03 0.22 0.05 -0.02 0.14 0.08 0.23 0.03 11 1 -0.02 -0.03 0.19 0.06 -0.01 0.25 0.37 0.22 0.10 12 1 0.07 -0.06 0.46 0.08 -0.02 0.32 -0.04 0.47 -0.08 13 6 0.02 0.03 -0.22 -0.05 -0.02 0.14 0.08 -0.23 -0.03 14 1 0.07 0.06 -0.46 -0.08 -0.02 0.32 -0.04 -0.47 0.08 15 1 -0.02 0.03 -0.19 -0.06 -0.01 0.25 0.37 -0.22 -0.10 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.18 -0.06 -0.01 -0.03 4 5 6 A A A Frequencies -- 417.0399 437.1482 441.1091 Red. masses -- 2.4831 2.2356 3.0203 Frc consts -- 0.2544 0.2517 0.3463 IR Inten -- 1.1880 0.0237 9.1365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.01 0.02 0.17 0.05 -0.08 0.08 2 6 0.09 -0.05 -0.02 0.01 0.00 -0.08 0.04 -0.05 -0.15 3 6 0.00 -0.15 0.06 0.01 0.00 0.13 -0.06 0.07 0.16 4 6 -0.09 -0.05 -0.02 0.01 0.00 0.08 -0.04 -0.05 -0.15 5 6 -0.03 0.09 0.01 0.01 -0.02 -0.17 -0.05 -0.08 0.08 6 1 0.07 0.16 -0.03 0.01 0.04 0.51 0.07 -0.06 -0.05 7 1 0.23 -0.05 -0.09 0.01 0.01 0.07 -0.04 -0.07 -0.48 8 1 -0.23 -0.05 -0.09 0.01 -0.01 -0.07 0.04 -0.07 -0.48 9 1 -0.07 0.16 -0.03 0.01 -0.04 -0.51 -0.07 -0.06 -0.05 10 6 0.13 0.06 -0.03 -0.03 -0.03 -0.02 -0.11 0.06 -0.03 11 1 0.42 0.04 -0.18 -0.04 -0.03 0.16 -0.16 0.05 -0.34 12 1 0.01 0.35 0.01 -0.08 -0.06 -0.38 -0.09 0.06 0.09 13 6 -0.13 0.06 -0.03 -0.03 0.03 0.02 0.11 0.06 -0.03 14 1 -0.01 0.35 0.01 -0.08 0.06 0.38 0.09 0.06 0.09 15 1 -0.42 0.04 -0.18 -0.04 0.03 -0.16 0.16 0.05 -0.34 16 6 0.00 -0.15 0.06 0.01 0.00 -0.13 0.06 0.07 0.16 7 8 9 A A A Frequencies -- 503.5685 591.7741 649.0913 Red. masses -- 3.9220 6.3692 1.0294 Frc consts -- 0.5860 1.3142 0.2555 IR Inten -- 7.3805 0.6165 14.6313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.11 0.03 0.29 0.02 -0.03 0.01 0.00 0.03 2 6 -0.14 0.08 -0.07 0.07 0.31 0.01 0.01 0.00 0.01 3 6 0.15 -0.03 0.15 -0.17 -0.03 -0.01 -0.01 0.00 0.00 4 6 0.14 0.08 -0.07 0.07 -0.31 -0.01 -0.01 0.00 0.01 5 6 0.14 0.11 0.03 0.29 -0.02 0.03 -0.01 0.00 0.03 6 1 -0.21 -0.03 -0.12 0.15 -0.24 -0.04 0.01 -0.02 -0.26 7 1 -0.02 0.06 -0.33 0.07 0.31 0.05 0.01 -0.03 -0.31 8 1 0.02 0.06 -0.33 0.07 -0.31 -0.05 -0.01 -0.03 -0.31 9 1 0.21 -0.03 -0.12 0.15 0.24 0.04 -0.01 -0.02 -0.26 10 6 0.09 -0.13 -0.04 -0.17 0.03 0.02 0.00 0.00 0.00 11 1 -0.11 -0.12 -0.22 -0.20 0.03 0.09 0.08 0.01 0.43 12 1 0.17 -0.30 -0.05 -0.17 0.01 0.02 -0.07 0.01 -0.38 13 6 -0.09 -0.13 -0.04 -0.17 -0.03 -0.02 0.00 0.00 0.00 14 1 -0.17 -0.30 -0.05 -0.17 -0.01 -0.02 0.07 0.01 -0.38 15 1 0.11 -0.12 -0.22 -0.20 -0.03 -0.09 -0.08 0.01 0.43 16 6 -0.15 -0.03 0.15 -0.17 0.03 0.01 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 686.9898 726.8178 751.6349 Red. masses -- 1.2742 4.1692 2.6021 Frc consts -- 0.3543 1.2976 0.8662 IR Inten -- 0.5152 0.6035 0.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 -0.07 0.03 -0.01 0.00 -0.01 -0.12 2 6 0.00 0.01 -0.07 -0.13 0.21 -0.01 0.00 0.00 0.06 3 6 0.00 -0.01 0.00 0.04 -0.18 0.02 0.02 0.00 0.23 4 6 0.00 -0.01 0.07 -0.13 -0.21 0.01 0.00 0.00 -0.06 5 6 0.01 -0.01 -0.08 -0.07 -0.03 0.01 0.00 0.01 0.12 6 1 0.00 0.00 0.10 -0.15 -0.11 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 -0.20 -0.29 0.22 -0.02 -0.02 0.02 0.39 8 1 0.00 0.00 0.20 -0.29 -0.22 0.02 -0.02 -0.02 -0.39 9 1 0.00 0.00 -0.10 -0.15 0.11 0.01 0.00 0.00 -0.01 10 6 0.00 0.01 -0.01 0.15 -0.14 -0.02 -0.01 0.01 0.01 11 1 -0.04 0.00 -0.48 0.39 -0.16 0.00 -0.05 0.00 -0.52 12 1 0.07 0.03 0.45 0.08 0.03 -0.07 -0.03 0.05 0.01 13 6 0.00 -0.01 0.01 0.15 0.14 0.02 -0.01 -0.01 -0.01 14 1 0.07 -0.03 -0.45 0.08 -0.03 0.07 -0.03 -0.05 -0.01 15 1 -0.04 0.00 0.48 0.39 0.16 0.00 -0.05 0.00 0.52 16 6 0.00 0.01 0.00 0.04 0.18 -0.02 0.02 0.00 -0.23 13 14 15 A A A Frequencies -- 805.8575 845.0555 872.8968 Red. masses -- 1.3322 1.4379 3.5431 Frc consts -- 0.5097 0.6050 1.5906 IR Inten -- 21.6017 0.1300 1.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.01 0.08 0.22 -0.09 0.02 2 6 0.00 0.01 0.09 0.00 0.01 0.09 0.09 0.07 -0.01 3 6 -0.01 0.00 -0.07 0.01 0.00 0.07 0.12 0.06 0.01 4 6 0.00 0.01 0.09 0.00 -0.01 -0.09 -0.09 0.07 -0.01 5 6 0.00 0.00 0.04 0.00 -0.01 -0.08 -0.22 -0.09 0.02 6 1 0.01 -0.05 -0.48 0.01 -0.03 -0.40 0.33 0.09 -0.05 7 1 0.01 -0.02 -0.27 0.03 -0.04 -0.49 -0.02 0.07 0.03 8 1 -0.01 -0.02 -0.27 0.03 0.04 0.49 0.02 0.07 0.03 9 1 -0.01 -0.05 -0.48 0.01 0.03 0.40 -0.33 0.09 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.03 0.16 -0.03 -0.01 11 1 -0.02 -0.01 -0.21 -0.03 0.00 -0.13 -0.15 -0.02 -0.05 12 1 0.06 0.01 0.36 -0.04 0.00 -0.24 0.29 -0.37 -0.12 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.16 -0.03 -0.01 14 1 -0.06 0.01 0.36 -0.04 0.00 0.24 -0.29 -0.37 -0.12 15 1 0.02 -0.01 -0.21 -0.03 0.00 0.13 0.15 -0.02 -0.05 16 6 0.01 0.00 -0.07 0.01 0.00 -0.07 -0.12 0.06 0.01 16 17 18 A A A Frequencies -- 896.3693 900.1328 968.5240 Red. masses -- 1.3878 1.6238 1.9765 Frc consts -- 0.6570 0.7752 1.0923 IR Inten -- 91.3523 1.4153 0.4904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.08 -0.11 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.10 0.00 3 6 -0.01 0.00 -0.05 0.01 0.00 0.10 -0.04 -0.07 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.10 0.00 5 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.08 0.11 -0.03 6 1 -0.01 -0.02 -0.08 0.00 -0.01 -0.14 0.07 -0.15 -0.06 7 1 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.17 -0.11 0.04 8 1 0.00 0.00 0.02 0.00 0.01 0.06 -0.17 0.11 -0.04 9 1 0.01 -0.02 -0.08 0.00 0.01 0.14 0.07 0.15 0.06 10 6 0.01 0.00 0.12 -0.02 0.00 -0.13 -0.05 -0.08 0.01 11 1 -0.05 -0.01 -0.48 0.06 0.02 0.45 0.43 -0.10 -0.06 12 1 -0.10 0.02 -0.48 0.08 0.01 0.48 -0.23 0.36 0.04 13 6 -0.01 0.00 0.12 -0.02 0.00 0.13 -0.05 0.08 -0.01 14 1 0.10 0.02 -0.48 0.08 -0.01 -0.48 -0.23 -0.36 -0.04 15 1 0.05 -0.01 -0.48 0.06 -0.02 -0.45 0.43 0.10 0.06 16 6 0.01 0.00 -0.05 0.01 0.00 -0.10 -0.04 0.07 0.01 19 20 21 A A A Frequencies -- 971.5643 974.2212 992.1470 Red. masses -- 1.4312 1.8083 1.2838 Frc consts -- 0.7960 1.0112 0.7446 IR Inten -- 3.6421 1.5098 0.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.07 0.05 -0.06 -0.04 0.01 -0.02 -0.08 2 6 -0.02 0.06 -0.08 -0.03 0.14 0.04 0.00 0.00 0.07 3 6 -0.01 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 4 6 0.02 0.06 -0.08 0.03 0.14 0.04 0.00 0.00 -0.07 5 6 -0.02 -0.02 0.07 -0.05 -0.06 -0.04 0.01 0.02 0.08 6 1 -0.01 -0.12 -0.40 0.00 -0.11 0.31 0.00 0.04 0.52 7 1 -0.09 0.11 0.46 -0.14 0.12 -0.32 0.00 -0.04 -0.45 8 1 0.09 0.11 0.46 0.14 0.12 -0.32 0.00 0.04 0.45 9 1 0.01 -0.12 -0.40 0.00 -0.11 0.31 0.00 -0.04 -0.52 10 6 -0.02 -0.04 -0.01 -0.02 -0.07 0.01 -0.01 -0.01 -0.01 11 1 0.19 -0.04 0.04 0.32 -0.08 -0.08 0.04 -0.01 0.02 12 1 -0.10 0.16 0.02 -0.17 0.27 0.02 -0.02 0.03 0.02 13 6 0.02 -0.04 -0.01 0.02 -0.07 0.01 -0.01 0.01 0.01 14 1 0.10 0.16 0.02 0.17 0.27 0.02 -0.02 -0.03 -0.02 15 1 -0.19 -0.04 0.04 -0.32 -0.08 -0.08 0.04 0.01 -0.02 16 6 0.01 -0.02 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1028.7016 1195.0597 1197.5765 Red. masses -- 1.7276 1.3611 1.0962 Frc consts -- 1.0771 1.1453 0.9263 IR Inten -- 1.9419 3.2638 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.02 0.01 0.03 0.00 0.03 0.02 0.00 2 6 0.07 0.01 0.00 -0.04 -0.07 0.01 0.00 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.03 0.06 0.00 -0.02 -0.04 0.00 4 6 0.07 -0.01 0.00 0.04 -0.07 0.01 0.00 0.02 0.00 5 6 -0.05 -0.14 0.02 -0.01 0.03 0.00 0.03 -0.02 0.00 6 1 0.07 0.38 -0.04 0.24 0.43 -0.04 0.29 0.48 -0.04 7 1 0.37 0.02 0.02 -0.41 -0.08 -0.01 -0.40 -0.02 -0.01 8 1 0.37 -0.02 -0.02 0.41 -0.08 -0.01 -0.40 0.02 0.01 9 1 0.07 -0.38 0.04 -0.24 0.43 -0.04 0.29 -0.48 0.04 10 6 -0.05 -0.05 0.01 -0.01 -0.05 0.00 0.01 0.02 0.00 11 1 0.29 -0.07 -0.03 0.21 -0.07 -0.04 -0.09 0.02 0.01 12 1 -0.18 0.25 0.03 -0.08 0.11 0.02 0.04 -0.06 -0.01 13 6 -0.05 0.05 -0.01 0.01 -0.05 0.00 0.01 -0.02 0.00 14 1 -0.18 -0.25 -0.03 0.08 0.11 0.02 0.04 0.06 0.01 15 1 0.29 0.07 0.03 -0.21 -0.07 -0.04 -0.09 -0.02 -0.01 16 6 -0.01 0.01 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1275.0877 1336.9133 1388.8508 Red. masses -- 1.7448 2.5103 1.4026 Frc consts -- 1.6714 2.6436 1.5941 IR Inten -- 1.8556 0.0740 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.05 -0.01 0.00 0.06 -0.01 2 6 0.03 -0.04 0.00 -0.04 0.05 -0.01 0.09 -0.03 0.01 3 6 0.08 0.13 -0.01 0.18 0.14 -0.03 -0.04 0.06 0.01 4 6 -0.03 -0.04 0.00 -0.04 -0.05 0.01 -0.09 -0.03 0.01 5 6 0.02 -0.02 0.00 0.01 -0.05 0.01 0.00 0.06 -0.01 6 1 -0.05 -0.08 0.01 -0.05 -0.05 0.00 -0.25 -0.39 0.04 7 1 0.58 -0.04 0.02 -0.49 0.06 -0.01 -0.33 -0.03 -0.01 8 1 -0.58 -0.04 0.02 -0.49 -0.06 0.01 0.33 -0.03 -0.01 9 1 0.05 -0.08 0.01 -0.05 0.05 0.00 0.25 -0.39 0.04 10 6 -0.02 -0.07 0.00 -0.09 -0.01 0.01 0.02 -0.02 0.00 11 1 0.28 -0.08 -0.04 0.02 0.00 0.01 0.30 -0.05 -0.04 12 1 -0.11 0.15 0.02 -0.25 0.35 0.03 0.12 -0.22 -0.01 13 6 0.02 -0.07 0.00 -0.09 0.01 -0.01 -0.02 -0.02 0.00 14 1 0.11 0.15 0.02 -0.25 -0.35 -0.03 -0.12 -0.22 -0.01 15 1 -0.28 -0.08 -0.04 0.02 0.00 -0.01 -0.30 -0.05 -0.04 16 6 -0.08 0.13 -0.01 0.18 -0.14 0.03 0.04 0.06 0.01 28 29 30 A A A Frequencies -- 1456.3912 1468.5077 1497.2776 Red. masses -- 1.8698 1.3590 1.5618 Frc consts -- 2.3367 1.7267 2.0629 IR Inten -- 5.4750 3.3383 0.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 0.03 0.04 0.00 0.00 0.11 -0.01 2 6 -0.10 0.03 -0.01 0.05 -0.03 0.01 0.08 -0.03 0.01 3 6 -0.02 0.15 0.00 0.10 -0.01 -0.01 -0.07 0.04 0.01 4 6 -0.10 -0.03 0.01 -0.05 -0.03 0.01 0.08 0.03 -0.01 5 6 0.04 0.06 -0.01 -0.03 0.04 0.00 0.00 -0.11 0.01 6 1 0.21 0.23 -0.02 -0.12 -0.24 0.02 -0.19 -0.23 0.02 7 1 0.19 0.03 0.01 -0.20 -0.04 -0.01 -0.39 -0.04 -0.01 8 1 0.19 -0.03 -0.01 0.20 -0.04 -0.01 -0.39 0.04 0.01 9 1 0.21 -0.23 0.02 0.12 -0.24 0.02 -0.19 0.23 -0.02 10 6 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 11 1 0.46 -0.06 -0.07 -0.39 0.01 0.06 0.34 -0.03 -0.05 12 1 0.14 -0.29 -0.02 -0.20 0.42 0.02 0.14 -0.31 -0.02 13 6 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 14 1 0.14 0.29 0.02 0.20 0.42 0.02 0.14 0.31 0.02 15 1 0.46 0.06 0.07 0.39 0.01 0.06 0.34 0.03 0.05 16 6 -0.02 -0.15 0.00 -0.10 -0.01 -0.01 -0.07 -0.04 -0.01 31 32 33 A A A Frequencies -- 1611.4315 1642.4429 1660.3276 Red. masses -- 7.6124 3.3024 4.1024 Frc consts -- 11.6465 5.2489 6.6632 IR Inten -- 2.4386 10.5822 4.1836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.31 0.03 0.01 0.01 0.00 0.15 0.08 -0.01 2 6 0.32 0.18 -0.01 0.03 0.01 0.00 -0.11 -0.05 0.00 3 6 -0.01 0.05 0.00 -0.16 0.17 0.02 0.20 -0.10 -0.02 4 6 0.32 -0.18 0.01 0.03 -0.01 0.00 0.11 -0.05 0.00 5 6 -0.26 0.31 -0.03 0.01 -0.01 0.00 -0.15 0.08 -0.01 6 1 0.01 0.23 -0.03 0.00 0.00 0.00 -0.02 -0.25 0.02 7 1 -0.27 0.20 -0.04 -0.12 0.00 -0.01 0.04 -0.07 0.00 8 1 -0.27 -0.20 0.04 -0.12 0.00 0.01 -0.04 -0.07 0.00 9 1 0.01 -0.23 0.03 0.00 0.00 0.00 0.02 -0.25 0.02 10 6 -0.05 0.00 0.01 0.18 -0.13 -0.02 -0.19 0.12 0.02 11 1 0.14 0.00 -0.04 -0.38 -0.11 0.04 0.38 0.10 -0.06 12 1 -0.01 -0.07 0.02 -0.06 0.47 0.03 0.00 -0.36 0.01 13 6 -0.05 0.00 -0.01 0.18 0.13 0.02 0.19 0.12 0.02 14 1 -0.01 0.07 -0.02 -0.06 -0.47 -0.03 0.00 -0.36 0.01 15 1 0.14 0.00 0.04 -0.38 0.11 -0.04 -0.38 0.10 -0.06 16 6 -0.01 -0.05 0.00 -0.16 -0.17 -0.02 -0.20 -0.10 -0.02 34 35 36 A A A Frequencies -- 1715.7543 3172.5112 3175.9075 Red. masses -- 5.4850 1.0615 1.0618 Frc consts -- 9.5134 6.2945 6.3101 IR Inten -- 1.2073 2.3046 3.8991 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.13 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.27 -0.10 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 -0.19 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 5 6 -0.22 0.13 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.02 -0.35 0.04 -0.11 0.06 -0.01 0.07 -0.04 0.00 7 1 0.31 -0.12 0.03 0.00 -0.19 0.01 0.00 0.23 -0.02 8 1 -0.31 -0.12 0.03 0.00 -0.19 0.01 0.00 -0.23 0.02 9 1 0.02 -0.35 0.04 0.11 0.06 -0.01 0.07 0.04 0.00 10 6 0.11 -0.07 -0.01 0.03 -0.03 0.00 0.03 -0.03 0.00 11 1 -0.18 -0.07 0.03 0.03 0.51 -0.01 0.03 0.52 -0.01 12 1 0.02 0.16 0.00 -0.39 -0.18 0.06 -0.37 -0.17 0.06 13 6 -0.11 -0.07 -0.01 -0.03 -0.03 0.00 0.03 0.03 0.00 14 1 -0.02 0.16 0.00 0.39 -0.18 0.06 -0.37 0.17 -0.06 15 1 0.18 -0.07 0.03 -0.03 0.51 -0.01 0.03 -0.52 0.01 16 6 0.19 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3177.8217 3182.9445 3196.4009 Red. masses -- 1.0824 1.0834 1.0952 Frc consts -- 6.4401 6.4669 6.5926 IR Inten -- 1.4805 3.2687 40.6615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 2 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 6 1 0.40 -0.22 0.03 0.27 -0.15 0.02 0.46 -0.25 0.03 7 1 0.00 0.48 -0.04 0.00 0.58 -0.04 0.00 -0.47 0.04 8 1 0.00 0.48 -0.04 0.00 -0.58 0.04 0.00 -0.47 0.04 9 1 -0.40 -0.22 0.03 0.27 0.15 -0.02 -0.46 -0.25 0.03 10 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.17 0.00 -0.01 -0.19 0.00 0.00 -0.02 0.00 12 1 -0.14 -0.06 0.02 0.14 0.07 -0.02 0.03 0.01 0.00 13 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.14 -0.06 0.02 0.14 -0.07 0.02 -0.03 0.01 0.00 15 1 -0.01 0.17 0.00 -0.01 0.19 0.00 0.00 -0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3207.9107 3253.2470 3258.4713 Red. masses -- 1.0976 1.1164 1.1152 Frc consts -- 6.6549 6.9617 6.9766 IR Inten -- 24.2562 12.6391 4.2538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.55 -0.31 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.31 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.31 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.55 0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.04 -0.05 0.01 11 1 0.00 0.02 0.00 -0.02 -0.46 0.01 0.02 0.43 -0.01 12 1 -0.02 -0.01 0.00 -0.48 -0.21 0.08 0.50 0.22 -0.08 13 6 0.00 0.00 0.00 -0.04 0.06 -0.01 -0.04 0.05 -0.01 14 1 -0.02 0.01 0.00 0.48 -0.21 0.08 0.50 -0.22 0.08 15 1 0.00 -0.02 0.00 0.02 -0.46 0.01 0.02 -0.43 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 571.51942 759.431741321.77287 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00032 Z 0.00000 0.00032 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15155 0.11405 0.06553 Rotational constants (GHZ): 3.15780 2.37644 1.36539 Zero-point vibrational energy 348053.4 (Joules/Mol) 83.18675 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.02 342.93 521.48 600.03 628.96 (Kelvin) 634.66 724.52 851.43 933.90 988.42 1045.73 1081.43 1159.45 1215.84 1255.90 1289.67 1295.09 1393.49 1397.86 1401.69 1427.48 1480.07 1719.42 1723.04 1834.56 1923.52 1998.24 2095.42 2112.85 2154.25 2318.49 2363.11 2388.84 2468.58 4564.53 4569.42 4572.17 4579.54 4598.90 4615.46 4680.69 4688.21 Zero-point correction= 0.132567 (Hartree/Particle) Thermal correction to Energy= 0.139340 Thermal correction to Enthalpy= 0.140284 Thermal correction to Gibbs Free Energy= 0.101531 Sum of electronic and zero-point Energies= -309.473456 Sum of electronic and thermal Energies= -309.466683 Sum of electronic and thermal Enthalpies= -309.465739 Sum of electronic and thermal Free Energies= -309.504492 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.437 27.019 81.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.842 Vibrational 85.659 21.057 13.884 Vibration 1 0.596 1.974 4.534 Vibration 2 0.656 1.782 1.815 Vibration 3 0.736 1.550 1.112 Vibration 4 0.780 1.433 0.902 Vibration 5 0.797 1.389 0.836 Vibration 6 0.801 1.381 0.823 Vibration 7 0.859 1.242 0.649 Vibration 8 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.199118D-46 -46.700889 -107.532771 Total V=0 0.188518D+15 14.275353 32.870215 Vib (Bot) 0.176007D-59 -59.754471 -137.589754 Vib (Bot) 1 0.357960D+01 0.553834 1.275250 Vib (Bot) 2 0.823269D+00 -0.084458 -0.194472 Vib (Bot) 3 0.504878D+00 -0.296813 -0.683438 Vib (Bot) 4 0.421988D+00 -0.374700 -0.862778 Vib (Bot) 5 0.396348D+00 -0.401923 -0.925462 Vib (Bot) 6 0.391555D+00 -0.407207 -0.937630 Vib (Bot) 7 0.325342D+00 -0.487660 -1.122879 Vib (Bot) 8 0.254458D+00 -0.594384 -1.368620 Vib (V=0) 0.166637D+02 1.221771 2.813232 Vib (V=0) 1 0.411435D+01 0.614301 1.414480 Vib (V=0) 2 0.146321D+01 0.165306 0.380632 Vib (V=0) 3 0.121056D+01 0.082988 0.191087 Vib (V=0) 4 0.115427D+01 0.062309 0.143471 Vib (V=0) 5 0.113804D+01 0.056157 0.129305 Vib (V=0) 6 0.113507D+01 0.055023 0.126695 Vib (V=0) 7 0.109653D+01 0.040020 0.092150 Vib (V=0) 8 0.106102D+01 0.025726 0.059235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.271134D+06 5.433185 12.510370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020546 -0.000010856 0.000011474 2 6 -0.000034752 -0.000025651 0.000009451 3 6 0.000009767 -0.000058819 0.000017540 4 6 -0.000034750 0.000025650 -0.000009445 5 6 0.000020544 0.000010853 -0.000011474 6 1 -0.000008569 0.000010319 -0.000002905 7 1 0.000006805 0.000005702 -0.000003940 8 1 0.000006806 -0.000005699 0.000003939 9 1 -0.000008568 -0.000010319 0.000002904 10 6 0.000011402 0.000027454 0.000006668 11 1 0.000005047 -0.000004341 -0.000002966 12 1 -0.000010247 0.000003106 -0.000002337 13 6 0.000011401 -0.000027454 -0.000006674 14 1 -0.000010253 -0.000003108 0.000002342 15 1 0.000005044 0.000004347 0.000002969 16 6 0.000009778 0.000058814 -0.000017545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058819 RMS 0.000018112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023505 RMS 0.000008787 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 --- 0.00166 0.01315 0.01371 0.01967 0.02104 Eigenvalues --- 0.02302 0.02316 0.02506 0.02580 0.02710 Eigenvalues --- 0.03047 0.03526 0.03584 0.10673 0.11034 Eigenvalues --- 0.11223 0.11638 0.12273 0.12487 0.12501 Eigenvalues --- 0.13245 0.17646 0.18645 0.18682 0.20204 Eigenvalues --- 0.20311 0.31105 0.31857 0.33347 0.35821 Eigenvalues --- 0.35931 0.35932 0.36152 0.36282 0.36367 Eigenvalues --- 0.36724 0.36769 0.39166 0.54157 0.55548 Eigenvalues --- 0.57587 0.58717 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053418 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00001 0.00000 -0.00003 -0.00003 2.55443 R2 2.74267 0.00000 0.00000 0.00003 0.00003 2.74270 R3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R4 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R5 2.76276 0.00002 0.00000 0.00009 0.00009 2.76286 R6 2.76276 0.00002 0.00000 0.00009 0.00009 2.76286 R7 2.55601 0.00002 0.00000 0.00003 0.00003 2.55605 R8 2.82903 -0.00001 0.00000 -0.00013 -0.00013 2.82890 R9 2.55446 -0.00001 0.00000 -0.00003 -0.00003 2.55443 R10 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R11 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R12 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R13 2.05017 -0.00001 0.00000 -0.00002 -0.00002 2.05015 R14 2.05017 -0.00001 0.00000 -0.00002 -0.00002 2.05015 R15 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R16 2.55601 0.00002 0.00000 0.00003 0.00003 2.55605 A1 2.10553 0.00001 0.00000 0.00004 0.00004 2.10557 A2 2.10065 0.00001 0.00000 0.00011 0.00011 2.10076 A3 2.07691 -0.00002 0.00000 -0.00015 -0.00015 2.07676 A4 2.10562 0.00001 0.00000 0.00012 0.00012 2.10574 A5 2.13079 -0.00001 0.00000 -0.00011 -0.00011 2.13068 A6 2.04595 0.00000 0.00000 -0.00002 -0.00002 2.04593 A7 2.08582 -0.00002 0.00000 -0.00004 -0.00004 2.08579 A8 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A9 2.15651 0.00002 0.00000 0.00003 0.00003 2.15654 A10 2.13079 -0.00001 0.00000 -0.00011 -0.00011 2.13068 A11 2.04595 0.00000 0.00000 -0.00002 -0.00002 2.04593 A12 2.10562 0.00001 0.00000 0.00012 0.00012 2.10574 A13 2.10553 0.00001 0.00000 0.00004 0.00004 2.10557 A14 2.07691 -0.00002 0.00000 -0.00015 -0.00015 2.07676 A15 2.10065 0.00001 0.00000 0.00011 0.00011 2.10076 A16 2.10674 0.00001 0.00000 0.00007 0.00007 2.10680 A17 2.14317 0.00000 0.00000 -0.00008 -0.00008 2.14309 A18 2.03316 0.00000 0.00000 0.00002 0.00002 2.03318 A19 2.03316 0.00000 0.00000 0.00002 0.00002 2.03318 A20 2.14317 0.00000 0.00000 -0.00008 -0.00008 2.14309 A21 2.10674 0.00001 0.00000 0.00007 0.00007 2.10680 A22 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A23 2.08582 -0.00002 0.00000 -0.00004 -0.00004 2.08579 A24 2.15651 0.00002 0.00000 0.00003 0.00003 2.15654 D1 -3.11325 0.00000 0.00000 0.00023 0.00023 -3.11303 D2 -0.01651 0.00000 0.00000 0.00001 0.00001 -0.01651 D3 0.01329 0.00000 0.00000 0.00006 0.00006 0.01335 D4 3.11003 0.00000 0.00000 -0.00016 -0.00016 3.10987 D5 -0.04495 0.00000 0.00000 -0.00031 -0.00031 -0.04526 D6 3.11149 0.00000 0.00000 -0.00015 -0.00015 3.11134 D7 3.11149 0.00000 0.00000 -0.00015 -0.00015 3.11134 D8 -0.01526 0.00000 0.00000 0.00001 0.00001 -0.01525 D9 0.12968 0.00000 0.00000 0.00057 0.00057 0.13025 D10 -2.97612 0.00000 0.00000 0.00056 0.00056 -2.97556 D11 -3.05531 0.00000 0.00000 0.00036 0.00036 -3.05495 D12 0.12208 0.00000 0.00000 0.00035 0.00035 0.12243 D13 -2.97612 0.00000 0.00000 0.00056 0.00056 -2.97556 D14 0.12208 0.00000 0.00000 0.00035 0.00035 0.12243 D15 0.12968 0.00000 0.00000 0.00057 0.00057 0.13025 D16 -3.05531 0.00000 0.00000 0.00036 0.00036 -3.05495 D17 -0.06341 0.00000 0.00000 -0.00023 -0.00023 -0.06365 D18 3.06140 0.00000 0.00000 -0.00017 -0.00017 3.06123 D19 3.11649 -0.00001 0.00000 -0.00023 -0.00023 3.11625 D20 -0.04189 0.00000 0.00000 -0.00017 -0.00017 -0.04206 D21 -0.18005 -0.00001 0.00000 -0.00083 -0.00083 -0.18089 D22 2.92416 0.00000 0.00000 -0.00083 -0.00083 2.92333 D23 2.92416 0.00000 0.00000 -0.00083 -0.00083 2.92333 D24 -0.25481 0.00000 0.00000 -0.00083 -0.00083 -0.25565 D25 -0.01651 0.00000 0.00000 0.00001 0.00001 -0.01651 D26 3.11003 0.00000 0.00000 -0.00016 -0.00016 3.10987 D27 -3.11325 0.00000 0.00000 0.00023 0.00023 -3.11303 D28 0.01329 0.00000 0.00000 0.00006 0.00006 0.01335 D29 3.06140 0.00000 0.00000 -0.00017 -0.00017 3.06123 D30 -0.04189 0.00000 0.00000 -0.00017 -0.00017 -0.04206 D31 -0.06341 0.00000 0.00000 -0.00023 -0.00023 -0.06365 D32 3.11649 -0.00001 0.00000 -0.00023 -0.00023 3.11625 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-2.134128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-12-3\Freq\RB3LYP\6-31G(d)\C8H8\SCAN-USER-1\24-Nov-2016\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\Title Card Required\\0,1\C,-1.8392730691,-0.7218589917,0.0743799905 \C,-0.6765042151,-1.4097858148,0.11896516\C,0.6220431123,0.7485271657, -0.0009275791\C,-0.676505102,1.4097859717,-0.1189552722\C,-1.839273710 4,0.7218597832,-0.0743539739\H,-2.7897137324,-1.2451551193,0.135588582 9\H,-0.6768087821,-2.4937711245,0.2039899325\H,-0.6768102613,2.4937712 787,-0.2039800389\H,-2.7897149401,1.2451564257,-0.1355493753\C,1.74003 73124,1.4964081087,0.1413582053\H,1.6895714951,2.5809545992,0.10991922 69\H,2.7205059118,1.0621370185,0.305990928\C,1.7400345519,-1.496409234 8,-0.1413818271\H,2.7205010888,-1.0621386518,-0.3060282292\H,1.6895686 238,-2.5809557077,-0.1099422268\C,0.6220427162,-0.7485277068,0.0009194 963\\Version=ES64L-G09RevD.01\State=1-A\HF=-309.6060227\RMSD=1.405e-09 \RMSF=1.811e-05\ZeroPoint=0.1325665\Thermal=0.1393395\Dipole=-0.052437 3,0.,0.0000003\DipoleDeriv=0.0007984,0.2812046,-0.009539,0.0905796,0.1 662973,-0.0133635,-0.0076701,-0.0388596,-0.1203976,0.0425303,-0.023546 8,-0.002889,0.0374886,0.053672,-0.0239673,-0.0483447,0.0418709,-0.1228 168,0.1048421,-0.082483,0.0023706,-0.036085,-0.0646007,0.0198641,0.022 5834,-0.0215123,0.0675178,0.042531,0.0235473,0.0028867,-0.037489,0.053 672,-0.0239668,0.0483425,0.0418705,-0.1228175,0.0007984,-0.2812051,0.0 095374,-0.0905797,0.1662975,-0.0133622,0.0076684,-0.0388557,-0.1203979 ,-0.0866415,-0.0807162,0.0106097,-0.0776925,-0.0001342,0.0110797,0.013 6446,0.0144019,0.1150611,0.0351598,0.0370118,0.0019824,-0.027783,-0.10 75118,0.0213326,0.0164756,0.0054644,0.1100045,0.0351596,-0.0370118,-0. 0019813,0.0277832,-0.1075117,0.0213322,-0.0164746,0.0054649,0.1100048, -0.0866418,0.0807164,-0.0106069,0.0776927,-0.0001343,0.0110787,-0.0136 418,0.0144008,0.1150615,-0.1060534,-0.1789089,0.051226,-0.0294701,0.02 87089,-0.0392878,0.0337329,-0.0324774,-0.31097,0.054107,0.0412635,-0.0 156414,-0.0110349,-0.0851752,0.0063194,-0.019576,0.014036,0.1342244,-0 .0447426,0.0179764,-0.0298528,0.0852275,0.0087436,0.0180225,-0.0157663 ,0.017076,0.1273767,-0.1060544,0.1789085,-0.0512289,0.0294696,0.028708 8,-0.0392881,-0.0337358,-0.0324797,-0.3109688,-0.044742,-0.0179762,0.0 298552,-0.0852272,0.0087437,0.0180236,0.0157688,0.0170762,0.127376,0.0 541074,-0.0412634,0.0156425,0.0110349,-0.0851752,0.0063193,0.0195771,0 .0140365,0.1342239,0.1048417,0.0824827,-0.0023711,0.0360852,-0.0646008 ,0.0198636,-0.0225839,-0.0215135,0.0675181\Polar=114.6061974,0.,107.87 45475,-0.0005964,0.2844628,28.647998\PG=C01 [X(C8H8)]\NImag=0\\0.80564 837,-0.03552089,0.62839285,-0.00596411,-0.04827275,0.12921043,-0.38733 743,0.13826777,-0.00980459,0.70656603,0.17038784,-0.21169385,0.0112172 1,-0.11123368,0.72793708,-0.01039113,0.01039138,-0.05468590,-0.0088950 7,-0.04757947,0.13155496,-0.00619389,0.01560933,-0.00087011,0.01119826 ,-0.02980887,0.00021813,0.71380732,0.00483760,-0.00079609,-0.00070463, -0.01274163,-0.01679298,0.00032792,0.10863784,0.60899813,-0.00042157,0 .00124155,-0.00830094,0.00194169,0.00307146,0.00479942,0.05341310,0.01 029941,0.16131543,0.01558046,-0.03995676,0.00313531,-0.01703106,0.0072 0304,-0.00079836,-0.18703443,0.06477038,-0.01023836,0.70656640,-0.0269 5159,-0.03544710,0.00389146,-0.00720304,-0.00004286,-0.00009612,0.0691 7379,-0.14568373,0.01039357,0.11123303,0.72793696,0.00201815,0.0037094 4,0.00782680,0.00079858,-0.00009622,-0.00113759,-0.00960650,0.01070702 ,-0.06858591,0.00888708,-0.04758102,0.13155471,-0.11531283,0.02080499, -0.00187281,0.01558042,0.02695161,-0.00201825,-0.05103537,-0.01298765, -0.00223651,-0.38733733,-0.17038759,0.01039575,0.80564858,-0.02080478, -0.25282279,0.02059045,0.03995679,-0.03544714,0.00370888,-0.01355791,0 .02027576,-0.00267713,-0.13826754,-0.21169369,0.01039330,0.03552013,0. 62839281,0.00187356,0.02059016,-0.06165141,-0.00313541,0.00389108,0.00 782687,-0.00265649,-0.00133782,0.00619126,0.00980921,0.01121957,-0.054 68618,0.00595470,-0.04827325,0.12921027,-0.27222907,-0.11785836,0.0138 0875,-0.02098858,-0.01583257,0.00188207,0.00004392,0.00045192,-0.00000 407,0.00099843,0.00055853,-0.00002017,0.00391296,0.00267641,-0.0003019 7,0.28904971,-0.11897065,-0.12496816,0.01027038,0.01645569,0.01212718, -0.00092145,0.00089101,-0.00029479,0.00005195,0.00229547,-0.00571198,0 .00079892,-0.02903937,-0.01016627,0.00145257,0.12666915,0.12865176,0.0 1368319,0.01041329,-0.03705985,-0.00065287,-0.00109088,0.00420420,0.00 002716,0.00011319,-0.00013349,-0.00033399,0.00092659,0.00186370,0.0029 2584,0.00118988,0.00198917,-0.01513095,-0.01165912,0.02585732,0.003955 96,0.02994391,-0.00247407,-0.05783391,-0.00168548,0.00162163,-0.004958 51,-0.00027875,0.00069151,-0.00067020,-0.00002883,-0.00003702,-0.00457 927,0.00099710,0.00011783,0.00102954,-0.00020319,-0.00013991,0.0597920 3,-0.00243612,-0.01274897,0.00136605,-0.00088035,-0.33482568,0.0239460 6,-0.00249089,0.00123658,0.00052826,-0.00019642,0.00056543,-0.00014506 ,0.00331045,0.00108338,0.00063200,0.00028217,0.00100292,-0.00055169,-0 .00020624,0.35582826,-0.00057981,0.00170978,0.00454461,0.00289579,0.02 324957,-0.03716185,0.00028779,0.00002739,0.00253289,0.00044811,-0.0001 3489,-0.00018078,-0.00025264,0.00045410,0.00947493,-0.00014036,-0.0006 5538,-0.00612236,-0.00122171,-0.02625331,0.02613289,-0.00457927,-0.000 99709,-0.00011763,-0.00067020,0.00002883,0.00003703,0.00164346,0.02765 665,-0.00204980,-0.05783396,0.00168565,-0.00162133,0.00395599,-0.02994 390,0.00247408,0.00008115,-0.00152046,0.00017103,0.00027702,-0.0000072 1,0.00003640,0.05979206,-0.00331044,0.00108338,0.00063204,0.00019641,0 .00056543,-0.00014506,-0.00167258,-0.01237766,0.00073319,0.00088053,-0 .33482569,0.02394604,0.00243613,-0.01274896,0.00136601,0.00016534,-0.0 0074894,0.00011772,0.00000720,-0.00012755,-0.00010049,0.00020603,0.355 82826,0.00025283,0.00045411,0.00947493,-0.00044810,-0.00013489,-0.0001 8077,0.00186114,0.00163976,0.00289389,-0.00289550,0.02324955,-0.037161 79,0.00057982,0.00171019,0.00454456,0.00001073,0.00000323,0.00029785,- 0.00003643,-0.00010049,-0.00137613,0.00122123,-0.02625331,0.02613285,0 .00391294,-0.00267640,0.00030194,0.00099843,-0.00055852,0.00002018,-0. 00136755,-0.00426533,0.00034597,-0.02098860,0.01583257,-0.00188172,-0. 27222932,0.11785859,-0.01380548,0.00063701,0.00050560,-0.00003297,0.00 008115,-0.00016534,-0.00001073,0.00102954,-0.00028218,0.00014026,0.289 04999,0.02903939,-0.01016628,0.00145217,-0.00229547,-0.00571198,0.0007 9895,-0.00265263,-0.00187164,0.00116055,-0.01645568,0.01212718,-0.0009 2122,0.11897087,-0.12496829,0.01026873,-0.00050560,0.00107900,-0.00024 350,0.00152046,-0.00074894,0.00000321,0.00020318,0.00100292,-0.0006553 9,-0.12666939,0.12865190,-0.00292587,0.00118992,0.00198920,0.00033401, 0.00092660,0.00186369,-0.00021894,0.00104689,0.01112001,0.00065322,-0. 00109110,0.00420422,-0.01367992,0.01041166,-0.03705947,0.00003295,-0.0 0024351,-0.00104676,-0.00017103,0.00011772,0.00029785,0.00013981,-0.00 055169,-0.00612236,0.01512729,-0.01165737,0.02585690,0.00289198,-0.005 38951,0.00039097,-0.00321063,0.00302088,0.00057944,-0.35875517,-0.1691 4447,-0.03955198,-0.05951211,-0.01548709,-0.00722906,0.00502162,0.0141 9914,-0.00066218,0.00005181,-0.00026707,-0.00007550,0.00073112,0.00054 535,0.00003472,0.00110833,-0.00155296,-0.00023059,-0.00086048,-0.00032 035,0.00037739,0.75268724,0.00027198,-0.00603202,0.00070662,0.00088178 ,-0.00437799,0.00004686,-0.16509523,-0.22556474,-0.01868463,-0.0035190 4,0.01654990,-0.00106268,0.01083000,0.00341765,0.00022056,-0.00003825, 0.00018954,-0.00009533,-0.00155166,-0.00063128,0.00032880,0.00178977,0 .00070580,-0.00015121,0.00112820,0.00080918,-0.00020673,0.06214077,0.6 9576212,0.00045689,-0.00124842,0.00010335,-0.00064997,0.00052269,0.000 77179,-0.04073449,-0.02031374,-0.05945673,-0.00660517,-0.00261643,0.00 659047,0.00049935,0.00202388,0.00223709,0.00000251,-0.00003803,-0.0002 1657,0.00008161,0.00011063,0.00018782,0.00034734,-0.00045145,-0.001461 07,-0.00011897,-0.00006067,0.00003547,0.09529548,-0.00410492,0.1133515 4,0.00015876,-0.00022584,0.00008765,0.00032159,-0.00110196,0.00000255, 0.00452365,-0.02737591,0.00026748,0.00044729,-0.00218467,0.00118559,0. 00025491,0.00051627,-0.00000506,-0.00000606,0.00005242,-0.00004100,-0. 00031321,-0.00018924,0.00000187,-0.00048194,0.00060137,-0.00018523,0.0 0001546,-0.00000326,-0.00010549,-0.05892076,0.01998627,-0.00455606,0.0 5558788,-0.00009469,0.00015411,-0.00002208,0.00068281,-0.00088599,-0.0 0017027,0.00222800,-0.01525341,0.00068904,0.00277731,0.00063425,0.0000 2733,-0.00031326,0.00006777,-0.00005362,-0.00005040,0.00006430,0.00001 557,-0.00031059,-0.00013671,0.00001956,-0.00082466,0.00074850,-0.00000 430,-0.00008254,-0.00001889,0.00000990,0.01565004,-0.34122601,0.009009 41,-0.01531829,0.36211450,0.00000190,0.00042703,-0.00042898,0.00042059 ,-0.00077204,0.00008846,-0.00098412,-0.00471084,0.00414301,0.00152608, -0.00043169,-0.00685131,-0.00015991,-0.00054784,-0.00005296,-0.0000081 2,0.00002246,0.00006087,-0.00020864,-0.00006233,0.00045461,-0.00006666 ,0.00026983,0.00032290,0.00003094,0.00008156,0.00063120,-0.00398488,0. 01008090,-0.02962260,0.00565337,-0.00971490,0.02081617,0.00035431,0.00 032274,-0.00016499,-0.00004296,-0.00043060,0.00018922,-0.01969905,0.01 283109,-0.00353626,-0.00145114,-0.00456134,-0.00189996,-0.00109151,0.0 0116643,-0.00021919,-0.00000710,-0.00006779,-0.00000675,-0.00000059,-0 .00007394,0.00002971,0.00021903,0.00011640,0.00008382,-0.00036114,-0.0 0022296,0.00034050,-0.28856802,0.10379615,-0.04399860,0.00195837,-0.00 115890,0.00021073,0.30714003,0.00031070,0.00011249,-0.00005841,-0.0000 8048,0.00011670,0.00008583,-0.01599033,0.01274469,-0.00304792,-0.00202 184,-0.00246839,-0.00006604,-0.00077072,0.00117127,0.00010242,0.000015 96,-0.00001015,-0.00003176,0.00004419,0.00006578,-0.00001388,-0.000373 63,0.00036011,-0.00011910,-0.00024601,-0.00013306,0.00004602,0.1073059 8,-0.10793041,0.01975794,0.02590676,-0.00763324,0.00380840,-0.11432555 ,0.10671556,0.00018909,-0.00046997,0.00069981,-0.00035778,0.00013383,- 0.00007708,-0.00109915,0.00412961,0.00474191,-0.00223305,-0.00068505,0 .01098104,0.00009095,0.00106554,-0.00009738,0.00001314,-0.00002398,0.0 0002436,0.00004994,-0.00000597,-0.00030473,0.00004280,-0.00013340,-0.0 0023546,-0.00011324,-0.00023943,-0.00150514,-0.04514135,0.01816566,-0. 03974086,-0.00076258,-0.00005432,0.00269533,0.04811846,-0.01929498,0.0 2753836,0.00502161,-0.01419911,0.00066215,-0.05951190,0.01548709,0.007 22998,0.01195231,0.01954212,0.00113774,-0.00321063,-0.00302088,-0.0005 7939,0.00289197,0.00538949,-0.00039101,-0.00086048,0.00032035,-0.00037 737,0.00110832,0.00155295,0.00023056,0.00073112,-0.00054535,-0.0000347 3,0.00005181,0.00026707,0.00007549,-0.00423697,-0.00764776,-0.00054424 ,-0.00063901,-0.00024471,0.00076982,0.00025876,-0.00094900,-0.00156087 ,0.75268450,-0.01083000,0.00341766,0.00022071,0.00351906,0.01654989,-0 .00106273,0.02253345,-0.03011173,-0.00489613,-0.00088178,-0.00437799,0 .00004687,-0.00027197,-0.00603203,0.00070663,-0.00112820,0.00080918,-0 .00020671,-0.00178977,0.00070580,-0.00015118,0.00155166,-0.00063128,0. 00032878,0.00003825,0.00018954,-0.00009533,0.00764775,-0.00062269,-0.0 0043906,0.00008946,0.00020198,0.00083928,0.00034998,-0.00113932,-0.000 74842,-0.06214086,0.69576217,-0.00049939,0.00202407,0.00223709,0.00660 608,-0.00261665,0.00659027,-0.00116835,-0.00185658,0.00603818,0.000650 02,0.00052274,0.00077179,-0.00045693,-0.00124850,0.00010336,0.00011898 ,-0.00006068,0.00003548,-0.00034738,-0.00045147,-0.00146107,-0.0000816 2,0.00011063,0.00018782,-0.00000252,-0.00003803,-0.00021657,0.00054432 ,-0.00043896,0.00133024,0.00033045,0.00008867,-0.00055726,0.00031351,- 0.00038417,0.00040915,-0.09530437,-0.00410399,0.11335420,-0.00109151,- 0.00116641,0.00021921,-0.00145108,0.00456133,0.00190014,-0.00013544,-0 .00211632,-0.00095952,-0.00004296,0.00043060,-0.00018922,0.00035431,-0 .00032274,0.00016500,-0.00036114,0.00022295,-0.00034052,0.00021903,-0. 00011640,-0.00008382,-0.00000059,0.00007394,-0.00002972,-0.00000710,0. 00006779,0.00000675,0.00025878,-0.00035000,-0.00031351,0.00047031,-0.0 0007482,-0.00007407,0.00095609,-0.00006720,0.00049369,-0.28856687,-0.1 0379579,0.04400208,0.30713879,0.00077072,0.00117127,0.00010241,0.00202 184,-0.00246839,-0.00006607,-0.00107898,-0.00002774,-0.00010604,0.0000 8048,0.00011670,0.00008582,-0.00031070,0.00011249,-0.00005840,0.000246 01,-0.00013306,0.00004602,0.00037363,0.00036011,-0.00011910,-0.0000441 9,0.00006578,-0.00001388,-0.00001596,-0.00001015,-0.00003176,0.0009489 9,-0.00113932,-0.00038418,-0.00016219,0.00016957,0.00016556,0.00006718 ,-0.00211386,-0.00084386,-0.10730560,-0.10793030,0.01975941,0.11432517 ,0.10671544,-0.00009093,0.00106556,-0.00009738,0.00223322,-0.00068511, 0.01098099,-0.00202975,-0.00108100,-0.00582653,0.00035778,0.00013382,- 0.00007709,-0.00018909,-0.00046996,0.00069981,0.00011323,-0.00023943,- 0.00150514,-0.00004281,-0.00013340,-0.00023546,-0.00004994,-0.00000597 ,-0.00030473,-0.00001314,-0.00002398,0.00002436,0.00156087,-0.00074841 ,0.00040913,-0.00024030,0.00008576,-0.00030028,-0.00049369,-0.00084386 ,0.00099756,0.04514483,0.01816708,-0.03974211,-0.04812237,-0.01929654, 0.02753970,0.00025491,-0.00051628,0.00000505,0.00044726,0.00218467,-0. 00118569,-0.00372597,0.00058793,0.00171738,0.00032158,0.00110195,-0.00 000255,0.00015876,0.00022585,-0.00008766,0.00001546,0.00000326,0.00010 550,-0.00048194,-0.00060136,0.00018524,-0.00031320,0.00018924,-0.00000 186,-0.00000606,-0.00005242,0.00004100,-0.00063902,-0.00008945,-0.0003 3045,0.00034879,0.00000325,-0.00008398,0.00047031,0.00016219,0.0002402 9,-0.05892066,-0.01998627,0.00455647,0.00195837,-0.02590672,0.00076259 ,0.05558775,0.00031326,0.00006777,-0.00005362,-0.00277731,0.00063425,0 .00002737,0.00286856,0.00109903,0.00010438,-0.00068282,-0.00088599,-0. 00017026,0.00009469,0.00015411,-0.00002208,0.00008254,-0.00001889,0.00 000990,0.00082466,0.00074850,-0.00000431,0.00031059,-0.00013671,0.0000 1955,0.00005040,0.00006430,0.00001557,0.00024471,0.00020198,0.00008867 ,-0.00000325,-0.00009976,-0.00003018,0.00007482,0.00016957,0.00008576, -0.01565006,-0.34122598,0.00900961,0.00115890,-0.00763323,-0.00005433, 0.01531832,0.36211447,0.00015990,-0.00054784,-0.00005296,-0.00152618,- 0.00043172,-0.00685127,0.00304322,0.00057480,0.00880505,-0.00042060,-0 .00077206,0.00008846,-0.00000190,0.00042703,-0.00042898,-0.00003093,0. 00008156,0.00063120,0.00006667,0.00026984,0.00032289,0.00020865,-0.000 06233,0.00045460,0.00000812,0.00002246,0.00006087,-0.00076982,0.000839 29,-0.00055725,0.00008397,-0.00003018,-0.00020426,0.00007406,0.0001655 6,-0.00030029,0.00398530,0.01008115,-0.02962272,-0.00021071,0.00380876 ,0.00269532,-0.00565386,-0.00971509,0.02081633,-0.05103529,0.01355791, 0.00265728,-0.18703423,-0.06917363,0.00960814,-0.11026353,-0.01040546, -0.00051679,0.01119825,0.02980890,-0.00021822,-0.00619388,-0.01560931, 0.00087008,-0.00136755,0.00265264,0.00021911,0.00164345,0.00167258,-0. 00186112,-0.00495852,0.00249090,-0.00028769,0.00004391,-0.00089101,-0. 00002717,0.01195229,-0.02253354,0.00116827,-0.00372603,-0.00286855,-0. 00304304,-0.00013540,0.00107898,0.00202967,-0.35875387,0.16509503,0.04 073864,-0.01969899,0.01599030,0.00109949,0.00452368,-0.00222800,0.0009 8411,0.71380572,0.01298767,0.02027574,-0.00133801,-0.06477022,-0.14568 366,0.01070792,0.01040543,-0.19557969,0.00113848,0.01274162,-0.0167930 0,0.00032775,-0.00483761,-0.00079608,-0.00070456,0.00426535,-0.0018716 4,0.00104683,-0.02765663,-0.01237765,0.00164014,0.00027876,0.00123658, 0.00002739,-0.00045192,-0.00029479,0.00011320,-0.01954217,-0.03011170, -0.00185631,-0.00058792,0.00109904,0.00057481,0.00211630,-0.00002774,- 0.00108103,0.16914424,-0.22556491,-0.02031612,-0.01283102,0.01274469,0 .00412979,0.02737584,-0.01525342,-0.00471123,-0.10863774,0.60899824,0. 00223731,-0.00267732,0.00619119,0.01024000,0.01039452,-0.06858618,0.00 051735,0.00113863,-0.07027746,-0.00194178,0.00307105,0.00479945,0.0004 2154,0.00124177,-0.00830096,-0.00034580,0.00116052,0.01112002,0.002049 81,0.00073317,0.00289389,-0.00069140,0.00052822,0.00253290,0.00000407, 0.00005196,-0.00013349,-0.00113782,-0.00489582,0.00603818,-0.00171721, 0.00010442,0.00880512,0.00095944,-0.00010605,-0.00582657,0.03955613,-0 .01868694,-0.05945784,0.00353660,-0.00304814,0.00474184,-0.00026748,0. 00068907,0.00414300,-0.05342076,0.01030095,0.16131691\\-0.00002055,0.0 0001086,-0.00001147,0.00003475,0.00002565,-0.00000945,-0.00000977,0.00 005882,-0.00001754,0.00003475,-0.00002565,0.00000945,-0.00002054,-0.00 001085,0.00001147,0.00000857,-0.00001032,0.00000291,-0.00000681,-0.000 00570,0.00000394,-0.00000681,0.00000570,-0.00000394,0.00000857,0.00001 032,-0.00000290,-0.00001140,-0.00002745,-0.00000667,-0.00000505,0.0000 0434,0.00000297,0.00001025,-0.00000311,0.00000234,-0.00001140,0.000027 45,0.00000667,0.00001025,0.00000311,-0.00000234,-0.00000504,-0.0000043 5,-0.00000297,-0.00000978,-0.00005881,0.00001754\\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 12 minutes 52.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 18:05:09 2016.